USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 24 HIS : no HD1:sc= -0.154 K(o=-1.2,f=-1.8) USER MOD Set 1.2: A 25 HIS : no HD1:sc= -1.09 K(o=-1.2,f=-3.1) USER MOD Set 2.1: A 15 CYS SG : rot -156:sc= 0.0929 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= -1.03 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.01! K(o=-11!,f=-14) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -8.24! C(o=-11!,f=-15!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.554 F(o=-1.5,f=-0.55) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.526 -4.734 -0.075 1.00 0.00 N ATOM 139 CA TYR A 13 -3.631 -3.638 0.278 1.00 0.00 C ATOM 140 C TYR A 13 -2.357 -4.164 0.932 1.00 0.00 C ATOM 141 O TYR A 13 -2.272 -4.269 2.155 1.00 0.00 O ATOM 142 CB TYR A 13 -4.336 -2.661 1.222 1.00 0.00 C ATOM 143 CG TYR A 13 -5.760 -2.353 0.821 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.053 -1.834 -0.434 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.814 -2.582 1.697 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.353 -1.550 -0.805 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.118 -2.303 1.334 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.382 -1.787 0.083 1.00 0.00 C ATOM 149 OH TYR A 13 -9.679 -1.506 -0.282 1.00 0.00 O ATOM 0 HA TYR A 13 -3.358 -3.115 -0.639 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.333 -3.076 2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.769 -1.731 1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.250 -1.649 -1.132 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.611 -2.985 2.678 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.563 -1.145 -1.784 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.926 -2.488 2.026 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.283 -1.731 0.456 1.00 0.00 H new ATOM 159 N GLU A 14 -1.368 -4.493 0.106 1.00 0.00 N ATOM 160 CA GLU A 14 -0.098 -5.009 0.603 1.00 0.00 C ATOM 161 C GLU A 14 1.065 -4.147 0.120 1.00 0.00 C ATOM 162 O GLU A 14 1.110 -3.739 -1.041 1.00 0.00 O ATOM 163 CB GLU A 14 0.103 -6.456 0.149 1.00 0.00 C ATOM 164 CG GLU A 14 1.426 -7.055 0.595 1.00 0.00 C ATOM 165 CD GLU A 14 1.661 -8.440 0.025 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.981 -8.541 -1.178 1.00 0.00 O ATOM 167 OE2 GLU A 14 1.525 -9.424 0.782 1.00 0.00 O ATOM 0 H GLU A 14 -1.422 -4.411 -0.909 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.124 -4.978 1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.712 -7.066 0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.043 -6.499 -0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.240 -6.397 0.289 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.449 -7.105 1.684 1.00 0.00 H new ATOM 174 N CYS A 15 2.004 -3.872 1.020 1.00 0.00 N ATOM 175 CA CYS A 15 3.167 -3.059 0.689 1.00 0.00 C ATOM 176 C CYS A 15 4.162 -3.850 -0.156 1.00 0.00 C ATOM 177 O CYS A 15 4.517 -4.979 0.181 1.00 0.00 O ATOM 178 CB CYS A 15 3.847 -2.561 1.965 1.00 0.00 C ATOM 179 SG CYS A 15 4.938 -1.123 1.715 1.00 0.00 S ATOM 0 H CYS A 15 1.981 -4.201 1.985 1.00 0.00 H new ATOM 0 HA CYS A 15 2.826 -2.202 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.080 -2.299 2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.430 -3.376 2.395 1.00 0.00 H new ATOM 0 HG CYS A 15 5.830 -1.086 2.660 1.00 0.00 H new ATOM 184 N ASP A 16 4.607 -3.248 -1.253 1.00 0.00 N ATOM 185 CA ASP A 16 5.562 -3.895 -2.146 1.00 0.00 C ATOM 186 C ASP A 16 6.994 -3.635 -1.690 1.00 0.00 C ATOM 187 O ASP A 16 7.938 -3.769 -2.468 1.00 0.00 O ATOM 188 CB ASP A 16 5.371 -3.397 -3.579 1.00 0.00 C ATOM 189 CG ASP A 16 3.909 -3.312 -3.973 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.137 -4.211 -3.581 1.00 0.00 O ATOM 191 OD2 ASP A 16 3.538 -2.348 -4.674 1.00 0.00 O ATOM 0 H ASP A 16 4.322 -2.313 -1.546 1.00 0.00 H new ATOM 0 HA ASP A 16 5.380 -4.969 -2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.830 -2.414 -3.683 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.891 -4.066 -4.265 1.00 0.00 H new ATOM 196 N VAL A 17 7.148 -3.261 -0.424 1.00 0.00 N ATOM 197 CA VAL A 17 8.465 -2.982 0.136 1.00 0.00 C ATOM 198 C VAL A 17 8.769 -3.904 1.312 1.00 0.00 C ATOM 199 O VAL A 17 9.796 -4.584 1.332 1.00 0.00 O ATOM 200 CB VAL A 17 8.578 -1.519 0.603 1.00 0.00 C ATOM 201 CG1 VAL A 17 9.943 -1.258 1.220 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.318 -0.568 -0.556 1.00 0.00 C ATOM 0 H VAL A 17 6.377 -3.144 0.233 1.00 0.00 H new ATOM 0 HA VAL A 17 9.190 -3.159 -0.658 1.00 0.00 H new ATOM 0 HB VAL A 17 7.821 -1.341 1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.003 -0.219 1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.086 -1.914 2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.720 -1.453 0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.402 0.461 -0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.050 -0.746 -1.344 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.315 -0.738 -0.948 1.00 0.00 H new ATOM 212 N CYS A 18 7.870 -3.923 2.290 1.00 0.00 N ATOM 213 CA CYS A 18 8.041 -4.761 3.470 1.00 0.00 C ATOM 214 C CYS A 18 7.039 -5.913 3.469 1.00 0.00 C ATOM 215 O CYS A 18 7.083 -6.788 4.333 1.00 0.00 O ATOM 216 CB CYS A 18 7.874 -3.927 4.742 1.00 0.00 C ATOM 217 SG CYS A 18 6.342 -2.944 4.791 1.00 0.00 S ATOM 0 H CYS A 18 7.015 -3.367 2.288 1.00 0.00 H new ATOM 0 HA CYS A 18 9.048 -5.178 3.446 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.894 -4.592 5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.727 -3.255 4.838 1.00 0.00 H new ATOM 0 HG CYS A 18 6.291 -2.275 5.904 1.00 0.00 H new ATOM 222 N ARG A 19 6.138 -5.904 2.492 1.00 0.00 N ATOM 223 CA ARG A 19 5.125 -6.947 2.379 1.00 0.00 C ATOM 224 C ARG A 19 4.210 -6.951 3.600 1.00 0.00 C ATOM 225 O ARG A 19 3.953 -7.999 4.193 1.00 0.00 O ATOM 226 CB ARG A 19 5.788 -8.316 2.220 1.00 0.00 C ATOM 227 CG ARG A 19 6.197 -8.633 0.791 1.00 0.00 C ATOM 228 CD ARG A 19 7.236 -7.647 0.278 1.00 0.00 C ATOM 229 NE ARG A 19 7.449 -7.776 -1.161 1.00 0.00 N ATOM 230 CZ ARG A 19 8.567 -7.405 -1.775 1.00 0.00 C ATOM 231 NH1 ARG A 19 9.568 -6.885 -1.078 1.00 0.00 N ATOM 232 NH2 ARG A 19 8.686 -7.554 -3.088 1.00 0.00 N ATOM 0 H ARG A 19 6.089 -5.187 1.768 1.00 0.00 H new ATOM 0 HA ARG A 19 4.522 -6.739 1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.670 -8.360 2.859 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.101 -9.086 2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.599 -9.645 0.742 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.319 -8.607 0.146 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.916 -6.631 0.507 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.179 -7.810 0.800 1.00 0.00 H new ATOM 0 HE ARG A 19 6.698 -8.173 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.480 -6.769 -0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.426 -6.601 -1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.918 -7.954 -3.628 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.545 -7.269 -3.558 1.00 0.00 H new ATOM 246 N LYS A 20 3.722 -5.773 3.971 1.00 0.00 N ATOM 247 CA LYS A 20 2.835 -5.639 5.121 1.00 0.00 C ATOM 248 C LYS A 20 1.374 -5.759 4.698 1.00 0.00 C ATOM 249 O LYS A 20 1.074 -5.978 3.525 1.00 0.00 O ATOM 250 CB LYS A 20 3.067 -4.296 5.817 1.00 0.00 C ATOM 251 CG LYS A 20 4.124 -4.350 6.906 1.00 0.00 C ATOM 252 CD LYS A 20 4.164 -3.061 7.709 1.00 0.00 C ATOM 253 CE LYS A 20 3.201 -3.108 8.886 1.00 0.00 C ATOM 254 NZ LYS A 20 2.724 -1.750 9.267 1.00 0.00 N ATOM 0 H LYS A 20 3.926 -4.896 3.492 1.00 0.00 H new ATOM 0 HA LYS A 20 3.061 -6.446 5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.362 -3.557 5.072 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.127 -3.954 6.251 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.919 -5.188 7.572 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.101 -4.531 6.457 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.177 -2.889 8.073 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.910 -2.221 7.063 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.346 -3.735 8.631 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.694 -3.573 9.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.070 -1.825 10.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.537 -1.159 9.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.231 -1.316 8.460 1.00 0.00 H new ATOM 268 N ALA A 21 0.470 -5.612 5.661 1.00 0.00 N ATOM 269 CA ALA A 21 -0.959 -5.700 5.387 1.00 0.00 C ATOM 270 C ALA A 21 -1.721 -4.575 6.079 1.00 0.00 C ATOM 271 O ALA A 21 -1.461 -4.258 7.240 1.00 0.00 O ATOM 272 CB ALA A 21 -1.498 -7.054 5.827 1.00 0.00 C ATOM 0 H ALA A 21 0.702 -5.431 6.638 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.105 -5.595 4.312 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.566 -7.106 5.617 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.982 -7.845 5.283 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.332 -7.181 6.897 1.00 0.00 H new ATOM 278 N PHE A 22 -2.662 -3.975 5.359 1.00 0.00 N ATOM 279 CA PHE A 22 -3.461 -2.883 5.903 1.00 0.00 C ATOM 280 C PHE A 22 -4.945 -3.100 5.618 1.00 0.00 C ATOM 281 O PHE A 22 -5.312 -3.710 4.615 1.00 0.00 O ATOM 282 CB PHE A 22 -3.007 -1.546 5.312 1.00 0.00 C ATOM 283 CG PHE A 22 -1.538 -1.284 5.484 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.611 -1.883 4.646 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.084 -0.438 6.483 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.741 -1.642 4.801 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.267 -0.194 6.642 1.00 0.00 C ATOM 288 CZ PHE A 22 1.181 -0.798 5.801 1.00 0.00 C ATOM 0 H PHE A 22 -2.890 -4.226 4.397 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.315 -2.863 6.983 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.250 -1.526 4.250 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.570 -0.740 5.783 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.949 -2.546 3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.794 0.036 7.145 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.453 -2.114 4.140 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.608 0.469 7.424 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.237 -0.611 5.925 1.00 0.00 H new ATOM 298 N SER A 23 -5.792 -2.596 6.510 1.00 0.00 N ATOM 299 CA SER A 23 -7.235 -2.738 6.358 1.00 0.00 C ATOM 300 C SER A 23 -7.762 -1.801 5.275 1.00 0.00 C ATOM 301 O SER A 23 -8.450 -2.229 4.348 1.00 0.00 O ATOM 302 CB SER A 23 -7.940 -2.449 7.685 1.00 0.00 C ATOM 303 OG SER A 23 -7.740 -3.505 8.608 1.00 0.00 O ATOM 0 H SER A 23 -5.504 -2.086 7.345 1.00 0.00 H new ATOM 0 HA SER A 23 -7.445 -3.765 6.059 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.562 -1.517 8.106 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.007 -2.311 7.511 1.00 0.00 H new ATOM 0 HG SER A 23 -8.199 -3.296 9.448 1.00 0.00 H new ATOM 309 N HIS A 24 -7.434 -0.519 5.400 1.00 0.00 N ATOM 310 CA HIS A 24 -7.873 0.481 4.432 1.00 0.00 C ATOM 311 C HIS A 24 -6.822 0.683 3.345 1.00 0.00 C ATOM 312 O HIS A 24 -5.621 0.603 3.607 1.00 0.00 O ATOM 313 CB HIS A 24 -8.162 1.808 5.133 1.00 0.00 C ATOM 314 CG HIS A 24 -9.006 2.743 4.323 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.996 4.110 4.498 1.00 0.00 N ATOM 316 CD2 HIS A 24 -9.889 2.499 3.326 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.837 4.668 3.645 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.392 3.712 2.923 1.00 0.00 N ATOM 0 H HIS A 24 -6.866 -0.148 6.162 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.789 0.120 3.964 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.663 1.607 6.080 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.217 2.297 5.370 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.149 1.531 2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.036 5.726 3.554 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.083 3.852 2.185 1.00 0.00 H new ATOM 326 N HIS A 25 -7.281 0.946 2.126 1.00 0.00 N ATOM 327 CA HIS A 25 -6.379 1.160 0.999 1.00 0.00 C ATOM 328 C HIS A 25 -5.378 2.269 1.308 1.00 0.00 C ATOM 329 O HIS A 25 -4.179 2.118 1.076 1.00 0.00 O ATOM 330 CB HIS A 25 -7.175 1.510 -0.258 1.00 0.00 C ATOM 331 CG HIS A 25 -7.613 2.942 -0.310 1.00 0.00 C ATOM 332 ND1 HIS A 25 -8.740 3.407 0.333 1.00 0.00 N ATOM 333 CD2 HIS A 25 -7.068 4.012 -0.933 1.00 0.00 C ATOM 334 CE1 HIS A 25 -8.870 4.702 0.107 1.00 0.00 C ATOM 335 NE2 HIS A 25 -7.867 5.094 -0.658 1.00 0.00 N ATOM 0 H HIS A 25 -8.272 1.016 1.893 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.828 0.236 0.825 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.566 1.293 -1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -8.054 0.868 -0.312 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.171 4.015 -1.535 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -9.662 5.333 0.484 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -7.711 6.046 -0.990 1.00 0.00 H new ATOM 343 N ALA A 26 -5.879 3.383 1.831 1.00 0.00 N ATOM 344 CA ALA A 26 -5.028 4.516 2.172 1.00 0.00 C ATOM 345 C ALA A 26 -3.946 4.110 3.166 1.00 0.00 C ATOM 346 O ALA A 26 -2.765 4.392 2.962 1.00 0.00 O ATOM 347 CB ALA A 26 -5.866 5.654 2.737 1.00 0.00 C ATOM 0 H ALA A 26 -6.870 3.525 2.028 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.538 4.858 1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.218 6.494 2.987 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.598 5.970 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.383 5.314 3.635 1.00 0.00 H new ATOM 353 N SER A 27 -4.356 3.448 4.243 1.00 0.00 N ATOM 354 CA SER A 27 -3.421 3.007 5.272 1.00 0.00 C ATOM 355 C SER A 27 -2.147 2.448 4.645 1.00 0.00 C ATOM 356 O SER A 27 -1.087 2.433 5.272 1.00 0.00 O ATOM 357 CB SER A 27 -4.072 1.947 6.162 1.00 0.00 C ATOM 358 OG SER A 27 -4.745 2.544 7.257 1.00 0.00 O ATOM 0 H SER A 27 -5.330 3.205 4.426 1.00 0.00 H new ATOM 0 HA SER A 27 -3.157 3.871 5.882 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.777 1.358 5.575 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.311 1.259 6.530 1.00 0.00 H new ATOM 0 HG SER A 27 -5.154 1.846 7.810 1.00 0.00 H new ATOM 364 N LEU A 28 -2.259 1.990 3.403 1.00 0.00 N ATOM 365 CA LEU A 28 -1.117 1.429 2.689 1.00 0.00 C ATOM 366 C LEU A 28 -0.323 2.526 1.985 1.00 0.00 C ATOM 367 O LEU A 28 0.886 2.654 2.179 1.00 0.00 O ATOM 368 CB LEU A 28 -1.587 0.390 1.670 1.00 0.00 C ATOM 369 CG LEU A 28 -0.506 -0.198 0.762 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.496 -1.001 1.578 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.132 -1.065 -0.321 1.00 0.00 C ATOM 0 H LEU A 28 -3.128 1.996 2.870 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.466 0.945 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.064 -0.428 2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.352 0.847 1.042 1.00 0.00 H new ATOM 0 HG LEU A 28 0.024 0.624 0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.258 -1.412 0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.968 -0.352 2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.019 -1.815 2.088 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.348 -1.475 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.687 -1.881 0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.810 -0.461 -0.924 1.00 0.00 H new ATOM 383 N THR A 29 -1.012 3.316 1.169 1.00 0.00 N ATOM 384 CA THR A 29 -0.373 4.403 0.437 1.00 0.00 C ATOM 385 C THR A 29 0.270 5.404 1.390 1.00 0.00 C ATOM 386 O THR A 29 1.251 6.062 1.043 1.00 0.00 O ATOM 387 CB THR A 29 -1.380 5.142 -0.464 1.00 0.00 C ATOM 388 OG1 THR A 29 -0.682 5.904 -1.456 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.267 6.064 0.359 1.00 0.00 C ATOM 0 H THR A 29 -2.013 3.224 0.998 1.00 0.00 H new ATOM 0 HA THR A 29 0.399 3.953 -0.187 1.00 0.00 H new ATOM 0 HB THR A 29 -2.010 4.399 -0.953 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.329 6.370 -2.026 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.970 6.575 -0.299 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.818 5.478 1.094 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.649 6.801 0.872 1.00 0.00 H new ATOM 397 N GLN A 30 -0.288 5.513 2.591 1.00 0.00 N ATOM 398 CA GLN A 30 0.232 6.435 3.594 1.00 0.00 C ATOM 399 C GLN A 30 1.528 5.907 4.198 1.00 0.00 C ATOM 400 O GLN A 30 2.465 6.667 4.446 1.00 0.00 O ATOM 401 CB GLN A 30 -0.804 6.661 4.696 1.00 0.00 C ATOM 402 CG GLN A 30 -0.815 5.569 5.754 1.00 0.00 C ATOM 403 CD GLN A 30 -1.616 5.953 6.982 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.937 5.980 6.842 1.00 0.00 O flip ATOM 405 NE2 GLN A 30 -1.055 6.223 8.044 1.00 0.00 N flip ATOM 0 H GLN A 30 -1.100 4.975 2.893 1.00 0.00 H new ATOM 0 HA GLN A 30 0.442 7.385 3.103 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.608 7.619 5.177 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.794 6.728 4.244 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.230 4.657 5.325 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.210 5.344 6.049 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.037 6.189 8.106 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.608 6.480 8.862 1.00 0.00 H new ATOM 414 N HIS A 31 1.576 4.599 4.434 1.00 0.00 N ATOM 415 CA HIS A 31 2.759 3.969 5.009 1.00 0.00 C ATOM 416 C HIS A 31 3.894 3.912 3.992 1.00 0.00 C ATOM 417 O HIS A 31 5.039 4.236 4.307 1.00 0.00 O ATOM 418 CB HIS A 31 2.425 2.559 5.497 1.00 0.00 C ATOM 419 CG HIS A 31 3.601 1.632 5.503 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.383 1.415 6.618 1.00 0.00 N ATOM 421 CD2 HIS A 31 4.127 0.863 4.521 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.340 0.554 6.321 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.206 0.203 5.055 1.00 0.00 N ATOM 0 H HIS A 31 0.810 3.956 4.236 1.00 0.00 H new ATOM 0 HA HIS A 31 3.085 4.572 5.857 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.016 2.620 6.506 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.645 2.139 4.862 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.765 0.783 3.506 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.102 0.198 6.998 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.807 -0.452 4.555 1.00 0.00 H new ATOM 431 N GLN A 32 3.568 3.497 2.772 1.00 0.00 N ATOM 432 CA GLN A 32 4.562 3.396 1.709 1.00 0.00 C ATOM 433 C GLN A 32 5.607 4.500 1.835 1.00 0.00 C ATOM 434 O GLN A 32 6.779 4.297 1.518 1.00 0.00 O ATOM 435 CB GLN A 32 3.884 3.473 0.340 1.00 0.00 C ATOM 436 CG GLN A 32 3.258 2.160 -0.103 1.00 0.00 C ATOM 437 CD GLN A 32 2.451 2.300 -1.379 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.379 3.379 -1.967 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.837 1.205 -1.814 1.00 0.00 N ATOM 0 H GLN A 32 2.625 3.226 2.495 1.00 0.00 H new ATOM 0 HA GLN A 32 5.064 2.433 1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.113 4.242 0.369 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.618 3.785 -0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.044 1.420 -0.254 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.613 1.783 0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.924 0.331 -1.295 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.279 1.238 -2.667 1.00 0.00 H new ATOM 448 N ARG A 33 5.174 5.668 2.298 1.00 0.00 N ATOM 449 CA ARG A 33 6.072 6.804 2.464 1.00 0.00 C ATOM 450 C ARG A 33 7.354 6.385 3.177 1.00 0.00 C ATOM 451 O ARG A 33 8.458 6.678 2.717 1.00 0.00 O ATOM 452 CB ARG A 33 5.379 7.919 3.250 1.00 0.00 C ATOM 453 CG ARG A 33 4.502 8.815 2.392 1.00 0.00 C ATOM 454 CD ARG A 33 3.982 10.006 3.181 1.00 0.00 C ATOM 455 NE ARG A 33 4.979 11.068 3.289 1.00 0.00 N ATOM 456 CZ ARG A 33 4.987 11.973 4.261 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.057 11.944 5.205 1.00 0.00 N ATOM 458 NH2 ARG A 33 5.928 12.908 4.291 1.00 0.00 N ATOM 0 H ARG A 33 4.207 5.852 2.565 1.00 0.00 H new ATOM 0 HA ARG A 33 6.333 7.176 1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.769 7.473 4.036 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.136 8.530 3.742 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.071 9.168 1.532 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.662 8.239 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.086 10.397 2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.690 9.680 4.179 1.00 0.00 H new ATOM 0 HE ARG A 33 5.709 11.117 2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.333 11.226 5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.065 12.640 5.951 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.646 12.932 3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.933 13.603 5.038 1.00 0.00 H new ATOM 472 N VAL A 34 7.200 5.697 4.305 1.00 0.00 N ATOM 473 CA VAL A 34 8.344 5.237 5.082 1.00 0.00 C ATOM 474 C VAL A 34 9.473 4.765 4.172 1.00 0.00 C ATOM 475 O VAL A 34 10.645 4.809 4.545 1.00 0.00 O ATOM 476 CB VAL A 34 7.952 4.089 6.032 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.924 4.564 7.047 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.426 2.901 5.242 1.00 0.00 C ATOM 0 H VAL A 34 6.294 5.446 4.700 1.00 0.00 H new ATOM 0 HA VAL A 34 8.688 6.087 5.672 1.00 0.00 H new ATOM 0 HB VAL A 34 8.841 3.769 6.575 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.659 3.740 7.709 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.343 5.381 7.634 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.032 4.912 6.526 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.154 2.099 5.929 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.548 3.204 4.671 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.199 2.547 4.559 1.00 0.00 H new ATOM 488 N HIS A 35 9.111 4.315 2.975 1.00 0.00 N ATOM 489 CA HIS A 35 10.094 3.836 2.009 1.00 0.00 C ATOM 490 C HIS A 35 10.412 4.914 0.977 1.00 0.00 C ATOM 491 O HIS A 35 9.551 5.306 0.189 1.00 0.00 O ATOM 492 CB HIS A 35 9.581 2.578 1.308 1.00 0.00 C ATOM 493 CG HIS A 35 8.977 1.575 2.243 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.684 0.979 3.266 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.725 1.066 2.306 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.893 0.145 3.917 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.698 0.179 3.355 1.00 0.00 N ATOM 0 H HIS A 35 8.145 4.272 2.651 1.00 0.00 H new ATOM 0 HA HIS A 35 11.009 3.594 2.549 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.837 2.864 0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.405 2.110 0.770 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.664 1.155 3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.900 1.311 1.653 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.175 -0.462 4.765 1.00 0.00 H new