USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 CYS SG : rot -159:sc= -1.55 USER MOD Set 1.2: A 16 CYS SG : rot -123:sc= -1.25 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -3.6 K(o=-6.6,f=-10!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.172 X(o=-6.6,f=-6.7) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -7.61! C(o=-17!,f=-19!) USER MOD Set 2.2: A 23 HIS : no HE2:sc= -9.81! C(o=-17!,f=-25!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.304 X(o=-0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.953 -6.345 -4.975 1.00 0.00 N ATOM 123 CA HIS A 11 -0.880 -4.895 -5.120 1.00 0.00 C ATOM 124 C HIS A 11 0.085 -4.296 -4.101 1.00 0.00 C ATOM 125 O HIS A 11 0.431 -4.937 -3.109 1.00 0.00 O ATOM 126 CB HIS A 11 -2.267 -4.274 -4.953 1.00 0.00 C ATOM 127 CG HIS A 11 -3.119 -4.374 -6.180 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.159 -3.395 -7.151 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.966 -5.345 -6.594 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.995 -3.759 -8.107 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.498 -4.939 -7.793 1.00 0.00 N ATOM 0 HA HIS A 11 -0.509 -4.672 -6.120 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.778 -4.764 -4.125 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.156 -3.224 -4.682 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.183 -6.268 -6.077 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.227 -3.189 -8.994 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.172 -5.464 -8.351 1.00 0.00 H new ATOM 139 N GLU A 12 0.515 -3.064 -4.354 1.00 0.00 N ATOM 140 CA GLU A 12 1.441 -2.380 -3.458 1.00 0.00 C ATOM 141 C GLU A 12 1.246 -0.868 -3.526 1.00 0.00 C ATOM 142 O GLU A 12 0.636 -0.350 -4.462 1.00 0.00 O ATOM 143 CB GLU A 12 2.886 -2.735 -3.815 1.00 0.00 C ATOM 144 CG GLU A 12 3.410 -1.999 -5.036 1.00 0.00 C ATOM 145 CD GLU A 12 2.773 -2.480 -6.325 1.00 0.00 C ATOM 146 OE1 GLU A 12 3.055 -3.626 -6.734 1.00 0.00 O ATOM 147 OE2 GLU A 12 1.994 -1.711 -6.926 1.00 0.00 O ATOM 0 H GLU A 12 0.238 -2.519 -5.171 1.00 0.00 H new ATOM 0 HA GLU A 12 1.234 -2.711 -2.440 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.527 -2.510 -2.963 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.954 -3.808 -3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.224 -0.931 -4.920 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.490 -2.129 -5.098 1.00 0.00 H new ATOM 154 N CYS A 13 1.767 -0.165 -2.526 1.00 0.00 N ATOM 155 CA CYS A 13 1.651 1.287 -2.469 1.00 0.00 C ATOM 156 C CYS A 13 2.558 1.946 -3.504 1.00 0.00 C ATOM 157 O CYS A 13 3.341 1.275 -4.176 1.00 0.00 O ATOM 158 CB CYS A 13 2.004 1.793 -1.069 1.00 0.00 C ATOM 159 SG CYS A 13 1.240 3.391 -0.642 1.00 0.00 S ATOM 0 H CYS A 13 2.274 -0.578 -1.743 1.00 0.00 H new ATOM 0 HA CYS A 13 0.618 1.553 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.695 1.047 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.087 1.888 -0.991 1.00 0.00 H new ATOM 0 HG CYS A 13 1.907 3.946 0.326 1.00 0.00 H new ATOM 164 N SER A 14 2.447 3.265 -3.626 1.00 0.00 N ATOM 165 CA SER A 14 3.254 4.016 -4.581 1.00 0.00 C ATOM 166 C SER A 14 4.272 4.894 -3.860 1.00 0.00 C ATOM 167 O SER A 14 5.338 5.193 -4.396 1.00 0.00 O ATOM 168 CB SER A 14 2.358 4.879 -5.471 1.00 0.00 C ATOM 169 OG SER A 14 3.041 5.282 -6.645 1.00 0.00 O ATOM 0 H SER A 14 1.806 3.836 -3.075 1.00 0.00 H new ATOM 0 HA SER A 14 3.793 3.302 -5.204 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.462 4.320 -5.742 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.030 5.759 -4.918 1.00 0.00 H new ATOM 0 HG SER A 14 2.446 5.831 -7.197 1.00 0.00 H new ATOM 175 N GLU A 15 3.933 5.304 -2.641 1.00 0.00 N ATOM 176 CA GLU A 15 4.817 6.149 -1.847 1.00 0.00 C ATOM 177 C GLU A 15 5.778 5.302 -1.017 1.00 0.00 C ATOM 178 O GLU A 15 6.982 5.559 -0.986 1.00 0.00 O ATOM 179 CB GLU A 15 3.999 7.059 -0.929 1.00 0.00 C ATOM 180 CG GLU A 15 3.614 8.382 -1.569 1.00 0.00 C ATOM 181 CD GLU A 15 4.761 9.373 -1.595 1.00 0.00 C ATOM 182 OE1 GLU A 15 5.889 8.966 -1.944 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.531 10.556 -1.267 1.00 0.00 O ATOM 0 H GLU A 15 3.054 5.065 -2.183 1.00 0.00 H new ATOM 0 HA GLU A 15 5.401 6.765 -2.531 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.093 6.535 -0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.572 7.256 -0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.271 8.202 -2.588 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.776 8.816 -1.023 1.00 0.00 H new ATOM 190 N CYS A 16 5.237 4.292 -0.345 1.00 0.00 N ATOM 191 CA CYS A 16 6.044 3.407 0.487 1.00 0.00 C ATOM 192 C CYS A 16 6.375 2.115 -0.255 1.00 0.00 C ATOM 193 O CYS A 16 7.319 1.408 0.099 1.00 0.00 O ATOM 194 CB CYS A 16 5.309 3.085 1.789 1.00 0.00 C ATOM 195 SG CYS A 16 3.801 2.088 1.565 1.00 0.00 S ATOM 0 H CYS A 16 4.243 4.066 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 16 6.976 3.921 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.988 2.552 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.044 4.019 2.285 1.00 0.00 H new ATOM 0 HG CYS A 16 2.782 2.724 2.063 1.00 0.00 H new ATOM 200 N ARG A 17 5.592 1.814 -1.286 1.00 0.00 N ATOM 201 CA ARG A 17 5.801 0.608 -2.078 1.00 0.00 C ATOM 202 C ARG A 17 5.610 -0.642 -1.224 1.00 0.00 C ATOM 203 O ARG A 17 6.332 -1.628 -1.377 1.00 0.00 O ATOM 204 CB ARG A 17 7.203 0.611 -2.690 1.00 0.00 C ATOM 205 CG ARG A 17 7.469 1.802 -3.596 1.00 0.00 C ATOM 206 CD ARG A 17 6.505 1.834 -4.772 1.00 0.00 C ATOM 207 NE ARG A 17 7.085 2.497 -5.937 1.00 0.00 N ATOM 208 CZ ARG A 17 8.123 2.019 -6.614 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.692 0.880 -6.244 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.594 2.680 -7.664 1.00 0.00 N ATOM 0 H ARG A 17 4.807 2.389 -1.592 1.00 0.00 H new ATOM 0 HA ARG A 17 5.062 0.597 -2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.941 0.604 -1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.343 -0.307 -3.260 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.376 2.724 -3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.494 1.758 -3.965 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.223 0.815 -5.038 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.592 2.351 -4.478 1.00 0.00 H new ATOM 0 HE ARG A 17 6.670 3.375 -6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.333 0.369 -5.438 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.489 0.515 -6.766 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.159 3.556 -7.952 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.391 2.312 -8.183 1.00 0.00 H new ATOM 224 N LYS A 18 4.634 -0.594 -0.324 1.00 0.00 N ATOM 225 CA LYS A 18 4.346 -1.722 0.555 1.00 0.00 C ATOM 226 C LYS A 18 3.295 -2.639 -0.063 1.00 0.00 C ATOM 227 O LYS A 18 2.286 -2.175 -0.595 1.00 0.00 O ATOM 228 CB LYS A 18 3.864 -1.223 1.918 1.00 0.00 C ATOM 229 CG LYS A 18 3.858 -2.297 2.992 1.00 0.00 C ATOM 230 CD LYS A 18 3.000 -1.894 4.179 1.00 0.00 C ATOM 231 CE LYS A 18 2.991 -2.972 5.252 1.00 0.00 C ATOM 232 NZ LYS A 18 2.092 -2.619 6.386 1.00 0.00 N ATOM 0 H LYS A 18 4.028 0.215 -0.184 1.00 0.00 H new ATOM 0 HA LYS A 18 5.266 -2.291 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.503 -0.401 2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.856 -0.821 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.484 -3.231 2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.878 -2.484 3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.376 -0.962 4.601 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.980 -1.704 3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.670 -3.917 4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.004 -3.122 5.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.114 -3.379 7.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.413 -1.730 6.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.120 -2.501 6.035 1.00 0.00 H new ATOM 246 N THR A 19 3.537 -3.944 0.011 1.00 0.00 N ATOM 247 CA THR A 19 2.612 -4.926 -0.540 1.00 0.00 C ATOM 248 C THR A 19 1.494 -5.242 0.446 1.00 0.00 C ATOM 249 O THR A 19 1.716 -5.291 1.656 1.00 0.00 O ATOM 250 CB THR A 19 3.337 -6.232 -0.915 1.00 0.00 C ATOM 251 OG1 THR A 19 3.909 -6.828 0.255 1.00 0.00 O ATOM 252 CG2 THR A 19 4.427 -5.971 -1.942 1.00 0.00 C ATOM 0 H THR A 19 4.367 -4.345 0.448 1.00 0.00 H new ATOM 0 HA THR A 19 2.184 -4.486 -1.441 1.00 0.00 H new ATOM 0 HB THR A 19 2.607 -6.914 -1.350 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.367 -7.659 0.008 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.925 -6.908 -2.191 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.984 -5.545 -2.842 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.155 -5.272 -1.530 1.00 0.00 H new ATOM 260 N PHE A 20 0.292 -5.458 -0.078 1.00 0.00 N ATOM 261 CA PHE A 20 -0.862 -5.770 0.758 1.00 0.00 C ATOM 262 C PHE A 20 -1.542 -7.053 0.288 1.00 0.00 C ATOM 263 O PHE A 20 -1.450 -7.424 -0.882 1.00 0.00 O ATOM 264 CB PHE A 20 -1.861 -4.612 0.737 1.00 0.00 C ATOM 265 CG PHE A 20 -1.303 -3.328 1.281 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.364 -2.606 0.562 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.716 -2.844 2.512 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.152 -1.424 1.060 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.203 -1.663 3.015 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.268 -0.952 2.288 1.00 0.00 C ATOM 0 H PHE A 20 0.091 -5.423 -1.077 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.511 -5.919 1.779 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.194 -4.449 -0.288 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.741 -4.891 1.317 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.031 -2.971 -0.399 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.447 -3.396 3.085 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.883 -0.870 0.489 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.533 -1.296 3.976 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.134 -0.029 2.679 1.00 0.00 H new ATOM 280 N SER A 21 -2.225 -7.724 1.209 1.00 0.00 N ATOM 281 CA SER A 21 -2.918 -8.968 0.892 1.00 0.00 C ATOM 282 C SER A 21 -4.078 -8.714 -0.066 1.00 0.00 C ATOM 283 O SER A 21 -4.233 -9.409 -1.070 1.00 0.00 O ATOM 284 CB SER A 21 -3.434 -9.630 2.171 1.00 0.00 C ATOM 285 OG SER A 21 -2.423 -10.412 2.783 1.00 0.00 O ATOM 0 H SER A 21 -2.314 -7.428 2.181 1.00 0.00 H new ATOM 0 HA SER A 21 -2.208 -9.637 0.407 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.778 -8.865 2.867 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.293 -10.259 1.938 1.00 0.00 H new ATOM 0 HG SER A 21 -2.777 -10.823 3.599 1.00 0.00 H new ATOM 291 N PHE A 22 -4.891 -7.712 0.252 1.00 0.00 N ATOM 292 CA PHE A 22 -6.039 -7.365 -0.579 1.00 0.00 C ATOM 293 C PHE A 22 -6.009 -5.888 -0.958 1.00 0.00 C ATOM 294 O PHE A 22 -5.981 -5.013 -0.092 1.00 0.00 O ATOM 295 CB PHE A 22 -7.342 -7.689 0.154 1.00 0.00 C ATOM 296 CG PHE A 22 -7.372 -9.070 0.744 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.577 -10.177 -0.062 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.193 -9.260 2.105 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.606 -11.449 0.478 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.219 -10.530 2.651 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.425 -11.626 1.836 1.00 0.00 C ATOM 0 H PHE A 22 -4.777 -7.126 1.079 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.987 -7.957 -1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.493 -6.960 0.950 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.176 -7.581 -0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.716 -10.045 -1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.031 -8.406 2.746 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.770 -12.304 -0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.078 -10.665 3.713 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.445 -12.619 2.260 1.00 0.00 H new ATOM 311 N HIS A 23 -6.014 -5.617 -2.260 1.00 0.00 N ATOM 312 CA HIS A 23 -5.987 -4.245 -2.755 1.00 0.00 C ATOM 313 C HIS A 23 -6.820 -3.329 -1.864 1.00 0.00 C ATOM 314 O HIS A 23 -6.369 -2.255 -1.467 1.00 0.00 O ATOM 315 CB HIS A 23 -6.507 -4.190 -4.192 1.00 0.00 C ATOM 316 CG HIS A 23 -6.101 -2.951 -4.929 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.721 -2.954 -6.255 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.017 -1.664 -4.518 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.420 -1.723 -6.627 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.592 -0.921 -5.592 1.00 0.00 N ATOM 0 H HIS A 23 -6.036 -6.329 -2.990 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.954 -3.898 -2.736 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.142 -5.062 -4.735 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.595 -4.255 -4.179 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -5.679 -3.778 -6.855 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.242 -1.291 -3.530 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.089 -1.423 -7.610 1.00 0.00 H new ATOM 328 N SER A 24 -8.039 -3.761 -1.555 1.00 0.00 N ATOM 329 CA SER A 24 -8.937 -2.978 -0.714 1.00 0.00 C ATOM 330 C SER A 24 -8.162 -2.255 0.383 1.00 0.00 C ATOM 331 O SER A 24 -8.368 -1.065 0.621 1.00 0.00 O ATOM 332 CB SER A 24 -10.003 -3.880 -0.091 1.00 0.00 C ATOM 333 OG SER A 24 -10.820 -4.469 -1.088 1.00 0.00 O ATOM 0 H SER A 24 -8.427 -4.649 -1.874 1.00 0.00 H new ATOM 0 HA SER A 24 -9.424 -2.232 -1.342 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.523 -4.661 0.499 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.621 -3.299 0.593 1.00 0.00 H new ATOM 0 HG SER A 24 -11.492 -5.042 -0.664 1.00 0.00 H new ATOM 339 N GLN A 25 -7.270 -2.983 1.046 1.00 0.00 N ATOM 340 CA GLN A 25 -6.464 -2.412 2.119 1.00 0.00 C ATOM 341 C GLN A 25 -5.590 -1.276 1.597 1.00 0.00 C ATOM 342 O GLN A 25 -5.688 -0.139 2.062 1.00 0.00 O ATOM 343 CB GLN A 25 -5.589 -3.491 2.759 1.00 0.00 C ATOM 344 CG GLN A 25 -6.258 -4.205 3.922 1.00 0.00 C ATOM 345 CD GLN A 25 -6.028 -3.504 5.247 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.069 -3.798 5.960 1.00 0.00 O ATOM 347 NE2 GLN A 25 -6.910 -2.570 5.583 1.00 0.00 N ATOM 0 H GLN A 25 -7.087 -3.969 0.859 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.141 -2.010 2.873 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.318 -4.225 2.000 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.662 -3.036 3.108 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.329 -4.274 3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.879 -5.225 3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.690 -2.358 4.961 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.807 -2.064 6.463 1.00 0.00 H new ATOM 356 N LEU A 26 -4.735 -1.590 0.630 1.00 0.00 N ATOM 357 CA LEU A 26 -3.843 -0.595 0.044 1.00 0.00 C ATOM 358 C LEU A 26 -4.533 0.761 -0.059 1.00 0.00 C ATOM 359 O LEU A 26 -4.159 1.713 0.626 1.00 0.00 O ATOM 360 CB LEU A 26 -3.377 -1.051 -1.340 1.00 0.00 C ATOM 361 CG LEU A 26 -2.811 0.040 -2.250 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.609 0.706 -1.600 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.434 -0.540 -3.605 1.00 0.00 C ATOM 0 H LEU A 26 -4.640 -2.526 0.235 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.976 -0.491 0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.615 -1.819 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.219 -1.520 -1.849 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.581 0.796 -2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.220 1.480 -2.262 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.910 1.156 -0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.835 -0.039 -1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.033 0.250 -4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.680 -1.316 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.318 -0.970 -4.075 1.00 0.00 H new ATOM 375 N VAL A 27 -5.543 0.841 -0.919 1.00 0.00 N ATOM 376 CA VAL A 27 -6.288 2.080 -1.110 1.00 0.00 C ATOM 377 C VAL A 27 -6.510 2.798 0.216 1.00 0.00 C ATOM 378 O VAL A 27 -6.388 4.021 0.299 1.00 0.00 O ATOM 379 CB VAL A 27 -7.653 1.818 -1.774 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.301 3.127 -2.197 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.495 0.883 -2.964 1.00 0.00 C ATOM 0 H VAL A 27 -5.864 0.063 -1.495 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.689 2.711 -1.766 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.305 1.336 -1.046 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.264 2.922 -2.664 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.450 3.759 -1.321 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.654 3.640 -2.909 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.469 0.708 -3.421 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.826 1.336 -3.696 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.077 -0.066 -2.628 1.00 0.00 H new ATOM 391 N ILE A 28 -6.835 2.031 1.251 1.00 0.00 N ATOM 392 CA ILE A 28 -7.072 2.594 2.574 1.00 0.00 C ATOM 393 C ILE A 28 -5.773 3.085 3.204 1.00 0.00 C ATOM 394 O ILE A 28 -5.758 4.084 3.923 1.00 0.00 O ATOM 395 CB ILE A 28 -7.729 1.566 3.514 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.028 1.039 2.901 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.994 2.187 4.877 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.526 -0.237 3.544 1.00 0.00 C ATOM 0 H ILE A 28 -6.940 1.018 1.199 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.750 3.437 2.441 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.045 0.728 3.646 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.798 1.805 2.989 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.873 0.863 1.837 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.458 1.448 5.530 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.052 2.518 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.661 3.041 4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.450 -0.552 3.059 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.774 -1.018 3.433 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.714 -0.061 4.603 1.00 0.00 H new ATOM 410 N HIS A 29 -4.683 2.376 2.927 1.00 0.00 N ATOM 411 CA HIS A 29 -3.377 2.740 3.464 1.00 0.00 C ATOM 412 C HIS A 29 -2.866 4.028 2.825 1.00 0.00 C ATOM 413 O HIS A 29 -2.494 4.972 3.521 1.00 0.00 O ATOM 414 CB HIS A 29 -2.373 1.610 3.234 1.00 0.00 C ATOM 415 CG HIS A 29 -0.945 2.055 3.297 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.178 1.966 4.440 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.143 2.595 2.349 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.033 2.432 4.193 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.081 2.820 2.931 1.00 0.00 N ATOM 0 H HIS A 29 -4.679 1.546 2.334 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.487 2.905 4.536 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.536 0.833 3.981 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.562 1.160 2.259 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.496 1.598 5.336 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.415 2.809 1.326 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.846 2.487 4.902 1.00 0.00 H new ATOM 427 N GLN A 30 -2.852 4.058 1.496 1.00 0.00 N ATOM 428 CA GLN A 30 -2.386 5.229 0.764 1.00 0.00 C ATOM 429 C GLN A 30 -2.836 6.515 1.449 1.00 0.00 C ATOM 430 O GLN A 30 -2.198 7.559 1.314 1.00 0.00 O ATOM 431 CB GLN A 30 -2.904 5.197 -0.676 1.00 0.00 C ATOM 432 CG GLN A 30 -2.230 4.144 -1.541 1.00 0.00 C ATOM 433 CD GLN A 30 -2.468 4.365 -3.021 1.00 0.00 C ATOM 434 OE1 GLN A 30 -1.566 4.772 -3.754 1.00 0.00 O ATOM 435 NE2 GLN A 30 -3.689 4.099 -3.471 1.00 0.00 N ATOM 0 H GLN A 30 -3.158 3.285 0.905 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.296 5.207 0.752 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.978 5.012 -0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.755 6.177 -1.129 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.158 4.150 -1.345 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.600 3.158 -1.261 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.407 3.763 -2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.908 4.230 -4.458 1.00 0.00 H new ATOM 444 N ARG A 31 -3.940 6.432 2.186 1.00 0.00 N ATOM 445 CA ARG A 31 -4.476 7.589 2.891 1.00 0.00 C ATOM 446 C ARG A 31 -3.452 8.150 3.873 1.00 0.00 C ATOM 447 O ARG A 31 -3.097 9.328 3.810 1.00 0.00 O ATOM 448 CB ARG A 31 -5.758 7.210 3.636 1.00 0.00 C ATOM 449 CG ARG A 31 -6.861 6.695 2.726 1.00 0.00 C ATOM 450 CD ARG A 31 -8.047 6.179 3.526 1.00 0.00 C ATOM 451 NE ARG A 31 -8.931 7.260 3.953 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.181 7.069 4.360 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.691 5.846 4.395 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.923 8.104 4.734 1.00 0.00 N ATOM 0 H ARG A 31 -4.480 5.575 2.310 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.706 8.358 2.153 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.525 6.447 4.378 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.124 8.081 4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.189 7.494 2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.471 5.896 2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.610 5.468 2.922 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.686 5.639 4.401 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.569 8.213 3.938 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.123 5.048 4.109 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.651 5.703 4.708 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.533 9.046 4.709 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.883 7.957 5.046 1.00 0.00 H new ATOM 468 N ILE A 32 -2.981 7.300 4.779 1.00 0.00 N ATOM 469 CA ILE A 32 -1.997 7.711 5.773 1.00 0.00 C ATOM 470 C ILE A 32 -1.008 8.713 5.187 1.00 0.00 C ATOM 471 O ILE A 32 -0.513 9.596 5.888 1.00 0.00 O ATOM 472 CB ILE A 32 -1.219 6.503 6.328 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.149 6.056 5.330 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.171 5.358 6.641 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.731 4.940 5.847 1.00 0.00 C ATOM 0 H ILE A 32 -3.265 6.323 4.845 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.549 8.182 6.586 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.725 6.801 7.253 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.635 5.728 4.411 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.476 6.911 5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.606 4.512 7.032 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.899 5.683 7.384 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.691 5.058 5.731 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.466 4.674 5.087 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.245 5.271 6.749 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.117 4.069 6.078 1.00 0.00 H new ATOM 487 N HIS A 33 -0.726 8.571 3.896 1.00 0.00 N ATOM 488 CA HIS A 33 0.202 9.465 3.213 1.00 0.00 C ATOM 489 C HIS A 33 -0.436 10.829 2.971 1.00 0.00 C ATOM 490 O HIS A 33 0.050 11.850 3.458 1.00 0.00 O ATOM 491 CB HIS A 33 0.648 8.855 1.884 1.00 0.00 C ATOM 492 CG HIS A 33 1.537 7.660 2.042 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.750 7.706 2.697 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.384 6.381 1.627 1.00 0.00 C ATOM 495 CE1 HIS A 33 3.305 6.508 2.676 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.496 5.685 2.033 1.00 0.00 N ATOM 0 H HIS A 33 -1.127 7.845 3.302 1.00 0.00 H new ATOM 0 HA HIS A 33 1.074 9.600 3.853 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.234 8.568 1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.173 9.614 1.303 1.00 0.00 H new ATOM 0 HD1 HIS A 33 3.155 8.536 3.130 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.544 5.982 1.078 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.258 6.246 3.111 1.00 0.00 H new