USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 175 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 152:sc= 1.86 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -1.19 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.654 K(o=-2,f=-6) USER MOD Set 1.4: A 32 GLN :FLIP amide:sc= 0.205 F(o=-2.9,f=-2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.25! C(o=-2!,f=-7.2!) USER MOD Set 2.1: A 25 HIS : no HE2:sc= 0.267 K(o=0.27,f=-1) USER MOD Set 2.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00575) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.0941 F(o=-1.3,f=-0.094) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.502 -5.427 -0.298 1.00 0.00 N ATOM 139 CA TYR A 13 -3.658 -4.321 0.138 1.00 0.00 C ATOM 140 C TYR A 13 -2.346 -4.835 0.724 1.00 0.00 C ATOM 141 O TYR A 13 -2.333 -5.472 1.777 1.00 0.00 O ATOM 142 CB TYR A 13 -4.393 -3.468 1.173 1.00 0.00 C ATOM 143 CG TYR A 13 -5.819 -3.146 0.789 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.861 -3.997 1.135 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.125 -1.990 0.081 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.166 -3.707 0.786 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.427 -1.691 -0.271 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.444 -2.553 0.083 1.00 0.00 C ATOM 149 OH TYR A 13 -9.742 -2.259 -0.267 1.00 0.00 O ATOM 0 HA TYR A 13 -3.430 -3.706 -0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.392 -3.991 2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.846 -2.537 1.319 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.647 -4.901 1.686 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.331 -1.314 -0.199 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.964 -4.380 1.062 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.647 -0.788 -0.820 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.765 -1.411 -0.757 1.00 0.00 H new ATOM 159 N GLU A 14 -1.246 -4.553 0.034 1.00 0.00 N ATOM 160 CA GLU A 14 0.071 -4.986 0.486 1.00 0.00 C ATOM 161 C GLU A 14 1.147 -3.993 0.057 1.00 0.00 C ATOM 162 O GLU A 14 0.940 -3.189 -0.852 1.00 0.00 O ATOM 163 CB GLU A 14 0.393 -6.376 -0.068 1.00 0.00 C ATOM 164 CG GLU A 14 -0.129 -7.511 0.795 1.00 0.00 C ATOM 165 CD GLU A 14 0.206 -8.877 0.228 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.309 -9.386 0.516 1.00 0.00 O ATOM 167 OE2 GLU A 14 -0.636 -9.437 -0.505 1.00 0.00 O ATOM 0 H GLU A 14 -1.240 -4.027 -0.840 1.00 0.00 H new ATOM 0 HA GLU A 14 0.057 -5.031 1.575 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.031 -6.466 -1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.474 -6.476 -0.170 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.292 -7.424 1.797 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.210 -7.419 0.895 1.00 0.00 H new ATOM 174 N CYS A 15 2.298 -4.055 0.718 1.00 0.00 N ATOM 175 CA CYS A 15 3.408 -3.162 0.408 1.00 0.00 C ATOM 176 C CYS A 15 4.425 -3.852 -0.497 1.00 0.00 C ATOM 177 O CYS A 15 4.650 -5.058 -0.389 1.00 0.00 O ATOM 178 CB CYS A 15 4.089 -2.695 1.696 1.00 0.00 C ATOM 179 SG CYS A 15 5.197 -1.266 1.474 1.00 0.00 S ATOM 0 H CYS A 15 2.486 -4.715 1.472 1.00 0.00 H new ATOM 0 HA CYS A 15 3.008 -2.295 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.323 -2.437 2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.661 -3.524 2.113 1.00 0.00 H new ATOM 0 HG CYS A 15 5.246 -0.579 2.577 1.00 0.00 H new ATOM 184 N ASP A 16 5.035 -3.079 -1.388 1.00 0.00 N ATOM 185 CA ASP A 16 6.029 -3.615 -2.311 1.00 0.00 C ATOM 186 C ASP A 16 7.427 -3.546 -1.704 1.00 0.00 C ATOM 187 O ASP A 16 8.428 -3.586 -2.420 1.00 0.00 O ATOM 188 CB ASP A 16 5.995 -2.846 -3.633 1.00 0.00 C ATOM 189 CG ASP A 16 6.570 -3.649 -4.784 1.00 0.00 C ATOM 190 OD1 ASP A 16 5.895 -4.594 -5.245 1.00 0.00 O ATOM 191 OD2 ASP A 16 7.694 -3.331 -5.225 1.00 0.00 O ATOM 0 H ASP A 16 4.859 -2.080 -1.491 1.00 0.00 H new ATOM 0 HA ASP A 16 5.786 -4.660 -2.501 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.966 -2.571 -3.864 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.556 -1.918 -3.525 1.00 0.00 H new ATOM 196 N VAL A 17 7.488 -3.441 -0.381 1.00 0.00 N ATOM 197 CA VAL A 17 8.763 -3.367 0.323 1.00 0.00 C ATOM 198 C VAL A 17 8.783 -4.305 1.525 1.00 0.00 C ATOM 199 O VAL A 17 9.613 -5.211 1.606 1.00 0.00 O ATOM 200 CB VAL A 17 9.058 -1.932 0.800 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.372 -1.883 1.563 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.081 -0.973 -0.381 1.00 0.00 C ATOM 0 H VAL A 17 6.669 -3.405 0.226 1.00 0.00 H new ATOM 0 HA VAL A 17 9.534 -3.672 -0.385 1.00 0.00 H new ATOM 0 HB VAL A 17 8.262 -1.621 1.476 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.564 -0.862 1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.313 -2.539 2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.183 -2.213 0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.291 0.036 -0.026 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.856 -1.279 -1.083 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.112 -0.988 -0.881 1.00 0.00 H new ATOM 212 N CYS A 18 7.863 -4.082 2.457 1.00 0.00 N ATOM 213 CA CYS A 18 7.774 -4.906 3.656 1.00 0.00 C ATOM 214 C CYS A 18 6.604 -5.882 3.560 1.00 0.00 C ATOM 215 O CYS A 18 6.306 -6.606 4.510 1.00 0.00 O ATOM 216 CB CYS A 18 7.615 -4.024 4.896 1.00 0.00 C ATOM 217 SG CYS A 18 6.218 -2.858 4.806 1.00 0.00 S ATOM 0 H CYS A 18 7.168 -3.337 2.405 1.00 0.00 H new ATOM 0 HA CYS A 18 8.697 -5.479 3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.485 -4.663 5.769 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.535 -3.460 5.048 1.00 0.00 H new ATOM 0 HG CYS A 18 6.146 -2.358 3.608 1.00 0.00 H new ATOM 222 N ARG A 19 5.946 -5.895 2.405 1.00 0.00 N ATOM 223 CA ARG A 19 4.809 -6.781 2.184 1.00 0.00 C ATOM 224 C ARG A 19 3.803 -6.670 3.327 1.00 0.00 C ATOM 225 O ARG A 19 3.196 -7.661 3.732 1.00 0.00 O ATOM 226 CB ARG A 19 5.282 -8.229 2.046 1.00 0.00 C ATOM 227 CG ARG A 19 6.319 -8.429 0.953 1.00 0.00 C ATOM 228 CD ARG A 19 5.776 -8.029 -0.410 1.00 0.00 C ATOM 229 NE ARG A 19 6.381 -8.804 -1.490 1.00 0.00 N ATOM 230 CZ ARG A 19 6.000 -10.034 -1.814 1.00 0.00 C ATOM 231 NH1 ARG A 19 5.020 -10.626 -1.145 1.00 0.00 N ATOM 232 NH2 ARG A 19 6.600 -10.676 -2.809 1.00 0.00 N ATOM 0 H ARG A 19 6.181 -5.303 1.609 1.00 0.00 H new ATOM 0 HA ARG A 19 4.318 -6.477 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.701 -8.558 2.997 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.421 -8.865 1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.207 -7.839 1.180 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.628 -9.474 0.930 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.695 -8.169 -0.425 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.962 -6.968 -0.577 1.00 0.00 H new ATOM 0 HE ARG A 19 7.138 -8.377 -2.025 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.557 -10.136 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.729 -11.571 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.355 -10.224 -3.326 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.306 -11.621 -3.057 1.00 0.00 H new ATOM 246 N LYS A 20 3.633 -5.457 3.843 1.00 0.00 N ATOM 247 CA LYS A 20 2.702 -5.215 4.938 1.00 0.00 C ATOM 248 C LYS A 20 1.279 -5.047 4.415 1.00 0.00 C ATOM 249 O LYS A 20 1.035 -4.272 3.490 1.00 0.00 O ATOM 250 CB LYS A 20 3.118 -3.970 5.724 1.00 0.00 C ATOM 251 CG LYS A 20 2.366 -3.796 7.032 1.00 0.00 C ATOM 252 CD LYS A 20 3.032 -2.762 7.924 1.00 0.00 C ATOM 253 CE LYS A 20 4.295 -3.312 8.568 1.00 0.00 C ATOM 254 NZ LYS A 20 3.987 -4.216 9.710 1.00 0.00 N ATOM 0 H LYS A 20 4.128 -4.626 3.520 1.00 0.00 H new ATOM 0 HA LYS A 20 2.727 -6.080 5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.186 -4.023 5.933 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.958 -3.089 5.103 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.340 -3.493 6.825 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.317 -4.751 7.555 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.278 -1.877 7.337 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.335 -2.446 8.700 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.876 -3.854 7.822 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.915 -2.486 8.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.874 -4.529 10.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.411 -3.707 10.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.461 -5.044 9.365 1.00 0.00 H new ATOM 268 N ALA A 21 0.343 -5.776 5.013 1.00 0.00 N ATOM 269 CA ALA A 21 -1.056 -5.704 4.610 1.00 0.00 C ATOM 270 C ALA A 21 -1.813 -4.669 5.436 1.00 0.00 C ATOM 271 O ALA A 21 -1.655 -4.597 6.655 1.00 0.00 O ATOM 272 CB ALA A 21 -1.714 -7.069 4.739 1.00 0.00 C ATOM 0 H ALA A 21 0.528 -6.424 5.779 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.092 -5.394 3.566 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.758 -7.000 4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.196 -7.784 4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.659 -7.403 5.775 1.00 0.00 H new ATOM 278 N PHE A 22 -2.637 -3.871 4.765 1.00 0.00 N ATOM 279 CA PHE A 22 -3.417 -2.839 5.438 1.00 0.00 C ATOM 280 C PHE A 22 -4.899 -2.971 5.099 1.00 0.00 C ATOM 281 O PHE A 22 -5.270 -3.127 3.935 1.00 0.00 O ATOM 282 CB PHE A 22 -2.914 -1.449 5.042 1.00 0.00 C ATOM 283 CG PHE A 22 -1.429 -1.283 5.197 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.557 -1.823 4.265 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.905 -0.587 6.275 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.809 -1.671 4.404 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.460 -0.432 6.419 1.00 0.00 C ATOM 288 CZ PHE A 22 1.319 -0.976 5.483 1.00 0.00 C ATOM 0 H PHE A 22 -2.782 -3.919 3.756 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.294 -2.969 6.513 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.187 -1.254 4.005 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.421 -0.701 5.651 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.950 -2.369 3.420 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.571 -0.161 7.011 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.478 -2.095 3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.856 0.114 7.263 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.387 -0.858 5.595 1.00 0.00 H new ATOM 298 N SER A 23 -5.743 -2.907 6.124 1.00 0.00 N ATOM 299 CA SER A 23 -7.184 -3.023 5.937 1.00 0.00 C ATOM 300 C SER A 23 -7.713 -1.885 5.070 1.00 0.00 C ATOM 301 O SER A 23 -8.478 -2.108 4.131 1.00 0.00 O ATOM 302 CB SER A 23 -7.897 -3.023 7.290 1.00 0.00 C ATOM 303 OG SER A 23 -7.386 -4.038 8.137 1.00 0.00 O ATOM 0 H SER A 23 -5.453 -2.775 7.093 1.00 0.00 H new ATOM 0 HA SER A 23 -7.385 -3.966 5.429 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.776 -2.051 7.768 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.966 -3.174 7.141 1.00 0.00 H new ATOM 0 HG SER A 23 -7.857 -4.015 8.996 1.00 0.00 H new ATOM 309 N HIS A 24 -7.300 -0.663 5.392 1.00 0.00 N ATOM 310 CA HIS A 24 -7.731 0.512 4.643 1.00 0.00 C ATOM 311 C HIS A 24 -6.647 0.963 3.669 1.00 0.00 C ATOM 312 O HIS A 24 -5.522 1.260 4.070 1.00 0.00 O ATOM 313 CB HIS A 24 -8.080 1.652 5.599 1.00 0.00 C ATOM 314 CG HIS A 24 -8.853 2.761 4.953 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.868 3.200 3.673 1.00 0.00 N flip ATOM 316 CD2 HIS A 24 -9.739 3.562 5.642 1.00 0.00 C flip ATOM 317 CE1 HIS A 24 -9.754 4.247 3.612 1.00 0.00 C flip ATOM 318 NE2 HIS A 24 -10.266 4.446 4.813 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.668 -0.461 6.166 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.619 0.242 4.071 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.660 1.253 6.431 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.159 2.058 6.018 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.967 3.480 6.695 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.993 4.816 2.726 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.951 5.160 5.059 1.00 0.00 H new ATOM 326 N HIS A 25 -6.994 1.010 2.386 1.00 0.00 N ATOM 327 CA HIS A 25 -6.050 1.425 1.354 1.00 0.00 C ATOM 328 C HIS A 25 -5.107 2.503 1.881 1.00 0.00 C ATOM 329 O HIS A 25 -3.897 2.295 1.967 1.00 0.00 O ATOM 330 CB HIS A 25 -6.799 1.943 0.126 1.00 0.00 C ATOM 331 CG HIS A 25 -5.970 1.953 -1.121 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.743 0.827 -1.884 1.00 0.00 N ATOM 333 CD2 HIS A 25 -5.313 2.962 -1.739 1.00 0.00 C ATOM 334 CE1 HIS A 25 -4.981 1.142 -2.916 1.00 0.00 C ATOM 335 NE2 HIS A 25 -4.706 2.433 -2.851 1.00 0.00 N ATOM 0 H HIS A 25 -7.921 0.766 2.037 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.457 0.556 1.069 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.681 1.324 -0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.152 2.955 0.326 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -6.107 -0.104 -1.683 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.274 3.992 -1.417 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.641 0.461 -3.682 1.00 0.00 H new ATOM 343 N ALA A 26 -5.670 3.655 2.232 1.00 0.00 N ATOM 344 CA ALA A 26 -4.881 4.764 2.752 1.00 0.00 C ATOM 345 C ALA A 26 -3.706 4.260 3.584 1.00 0.00 C ATOM 346 O ALA A 26 -2.547 4.443 3.213 1.00 0.00 O ATOM 347 CB ALA A 26 -5.756 5.693 3.580 1.00 0.00 C ATOM 0 H ALA A 26 -6.670 3.844 2.165 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.480 5.320 1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.153 6.517 3.962 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.558 6.089 2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.185 5.140 4.415 1.00 0.00 H new ATOM 353 N SER A 27 -4.015 3.625 4.710 1.00 0.00 N ATOM 354 CA SER A 27 -2.984 3.098 5.598 1.00 0.00 C ATOM 355 C SER A 27 -1.811 2.542 4.797 1.00 0.00 C ATOM 356 O SER A 27 -0.649 2.769 5.136 1.00 0.00 O ATOM 357 CB SER A 27 -3.566 2.006 6.498 1.00 0.00 C ATOM 358 OG SER A 27 -4.352 2.566 7.535 1.00 0.00 O ATOM 0 H SER A 27 -4.970 3.463 5.029 1.00 0.00 H new ATOM 0 HA SER A 27 -2.621 3.916 6.220 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.175 1.326 5.903 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.757 1.416 6.929 1.00 0.00 H new ATOM 0 HG SER A 27 -4.714 1.848 8.095 1.00 0.00 H new ATOM 364 N LEU A 28 -2.123 1.811 3.733 1.00 0.00 N ATOM 365 CA LEU A 28 -1.095 1.220 2.882 1.00 0.00 C ATOM 366 C LEU A 28 -0.429 2.284 2.015 1.00 0.00 C ATOM 367 O LEU A 28 0.789 2.278 1.832 1.00 0.00 O ATOM 368 CB LEU A 28 -1.703 0.131 1.996 1.00 0.00 C ATOM 369 CG LEU A 28 -0.887 -0.265 0.765 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.452 -0.856 1.179 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.664 -1.250 -0.096 1.00 0.00 C ATOM 0 H LEU A 28 -3.079 1.613 3.438 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.336 0.775 3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.860 -0.759 2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.685 0.467 1.664 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.698 0.632 0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.019 -1.132 0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.013 -0.119 1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.285 -1.742 1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.068 -1.521 -0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.885 -2.146 0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.597 -0.790 -0.423 1.00 0.00 H new ATOM 383 N THR A 29 -1.235 3.198 1.484 1.00 0.00 N ATOM 384 CA THR A 29 -0.724 4.269 0.638 1.00 0.00 C ATOM 385 C THR A 29 0.165 5.220 1.431 1.00 0.00 C ATOM 386 O THR A 29 1.343 5.388 1.118 1.00 0.00 O ATOM 387 CB THR A 29 -1.870 5.072 -0.005 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.409 4.350 -1.118 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.381 6.436 -0.468 1.00 0.00 C ATOM 0 H THR A 29 -2.245 3.218 1.625 1.00 0.00 H new ATOM 0 HA THR A 29 -0.135 3.797 -0.148 1.00 0.00 H new ATOM 0 HB THR A 29 -2.648 5.218 0.745 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.138 4.866 -1.521 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.208 6.985 -0.919 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.998 6.994 0.386 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.587 6.307 -1.204 1.00 0.00 H new ATOM 397 N GLN A 30 -0.407 5.839 2.459 1.00 0.00 N ATOM 398 CA GLN A 30 0.335 6.773 3.297 1.00 0.00 C ATOM 399 C GLN A 30 1.598 6.123 3.850 1.00 0.00 C ATOM 400 O GLN A 30 2.657 6.749 3.908 1.00 0.00 O ATOM 401 CB GLN A 30 -0.544 7.269 4.446 1.00 0.00 C ATOM 402 CG GLN A 30 0.212 8.086 5.482 1.00 0.00 C ATOM 403 CD GLN A 30 -0.439 8.041 6.850 1.00 0.00 C ATOM 404 OE1 GLN A 30 -1.591 8.445 7.015 1.00 0.00 O ATOM 405 NE2 GLN A 30 0.296 7.548 7.840 1.00 0.00 N ATOM 0 H GLN A 30 -1.382 5.710 2.731 1.00 0.00 H new ATOM 0 HA GLN A 30 0.627 7.623 2.680 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.353 7.875 4.038 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.004 6.411 4.937 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.234 7.714 5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.274 9.122 5.147 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.246 7.225 7.658 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.090 7.493 8.783 1.00 0.00 H new ATOM 414 N HIS A 31 1.480 4.863 4.258 1.00 0.00 N ATOM 415 CA HIS A 31 2.613 4.127 4.807 1.00 0.00 C ATOM 416 C HIS A 31 3.801 4.166 3.851 1.00 0.00 C ATOM 417 O HIS A 31 4.930 4.434 4.261 1.00 0.00 O ATOM 418 CB HIS A 31 2.218 2.677 5.090 1.00 0.00 C ATOM 419 CG HIS A 31 3.363 1.716 4.998 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.211 1.453 6.054 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.798 0.952 3.969 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.118 0.569 5.677 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.889 0.249 4.416 1.00 0.00 N ATOM 0 H HIS A 31 0.611 4.331 4.219 1.00 0.00 H new ATOM 0 HA HIS A 31 2.906 4.605 5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.782 2.616 6.087 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.444 2.376 4.385 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.148 1.875 6.981 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.367 0.904 2.980 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.912 0.175 6.295 1.00 0.00 H new ATOM 431 N GLN A 32 3.538 3.897 2.576 1.00 0.00 N ATOM 432 CA GLN A 32 4.586 3.900 1.563 1.00 0.00 C ATOM 433 C GLN A 32 5.633 4.967 1.866 1.00 0.00 C ATOM 434 O GLN A 32 6.819 4.782 1.591 1.00 0.00 O ATOM 435 CB GLN A 32 3.985 4.139 0.177 1.00 0.00 C ATOM 436 CG GLN A 32 3.026 3.046 -0.267 1.00 0.00 C ATOM 437 CD GLN A 32 3.599 1.655 -0.079 1.00 0.00 C ATOM 438 OE1 GLN A 32 4.661 1.348 -0.814 1.00 0.00 O flip ATOM 439 NE2 GLN A 32 3.093 0.865 0.718 1.00 0.00 N flip ATOM 0 H GLN A 32 2.608 3.674 2.221 1.00 0.00 H new ATOM 0 HA GLN A 32 5.072 2.925 1.577 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.459 5.094 0.178 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.792 4.220 -0.551 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.097 3.132 0.297 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.775 3.193 -1.318 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.277 1.143 1.263 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.490 -0.067 0.833 1.00 0.00 H new ATOM 448 N ARG A 33 5.187 6.082 2.435 1.00 0.00 N ATOM 449 CA ARG A 33 6.086 7.179 2.774 1.00 0.00 C ATOM 450 C ARG A 33 7.368 6.654 3.412 1.00 0.00 C ATOM 451 O ARG A 33 8.470 6.928 2.935 1.00 0.00 O ATOM 452 CB ARG A 33 5.394 8.158 3.725 1.00 0.00 C ATOM 453 CG ARG A 33 4.402 9.079 3.034 1.00 0.00 C ATOM 454 CD ARG A 33 4.051 10.274 3.906 1.00 0.00 C ATOM 455 NE ARG A 33 4.960 11.397 3.686 1.00 0.00 N ATOM 456 CZ ARG A 33 4.940 12.511 4.410 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.064 12.650 5.395 1.00 0.00 N ATOM 458 NH2 ARG A 33 5.799 13.488 4.149 1.00 0.00 N ATOM 0 H ARG A 33 4.209 6.250 2.671 1.00 0.00 H new ATOM 0 HA ARG A 33 6.346 7.700 1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.874 7.594 4.499 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.151 8.762 4.225 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.823 9.427 2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.495 8.524 2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.029 10.588 3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.085 9.980 4.955 1.00 0.00 H new ATOM 0 HE ARG A 33 5.647 11.322 2.936 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.403 11.901 5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.051 13.506 5.949 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.475 13.384 3.392 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.783 14.343 4.705 1.00 0.00 H new ATOM 472 N VAL A 34 7.217 5.897 4.495 1.00 0.00 N ATOM 473 CA VAL A 34 8.363 5.332 5.198 1.00 0.00 C ATOM 474 C VAL A 34 9.482 4.972 4.227 1.00 0.00 C ATOM 475 O VAL A 34 10.650 5.275 4.470 1.00 0.00 O ATOM 476 CB VAL A 34 7.967 4.076 5.998 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.939 4.423 7.064 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.437 2.997 5.066 1.00 0.00 C ATOM 0 H VAL A 34 6.313 5.661 4.904 1.00 0.00 H new ATOM 0 HA VAL A 34 8.719 6.096 5.889 1.00 0.00 H new ATOM 0 HB VAL A 34 8.856 3.689 6.497 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.672 3.523 7.618 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.359 5.160 7.749 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.048 4.835 6.590 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.162 2.117 5.647 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.560 3.371 4.537 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.208 2.729 4.344 1.00 0.00 H new ATOM 488 N HIS A 35 9.116 4.323 3.126 1.00 0.00 N ATOM 489 CA HIS A 35 10.089 3.922 2.117 1.00 0.00 C ATOM 490 C HIS A 35 10.346 5.056 1.129 1.00 0.00 C ATOM 491 O HIS A 35 9.528 5.322 0.248 1.00 0.00 O ATOM 492 CB HIS A 35 9.599 2.681 1.370 1.00 0.00 C ATOM 493 CG HIS A 35 8.978 1.651 2.263 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.659 1.041 3.296 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.731 1.125 2.275 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.858 0.184 3.903 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.682 0.216 3.303 1.00 0.00 N ATOM 0 H HIS A 35 8.153 4.064 2.910 1.00 0.00 H new ATOM 0 HA HIS A 35 11.025 3.686 2.624 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.871 2.984 0.617 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.438 2.231 0.839 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.924 1.374 1.601 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.120 -0.437 4.747 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.869 -0.344 3.561 1.00 0.00 H new