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 15 CYS SG : rot 156:sc= 0.373 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.201 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.509 K(o=-4.5,f=-7.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.16! C(o=-4.5!,f=-7.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 1.28 (180deg=-0.453) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.038 X(o=-0.038,f=-0.061) USER MOD Single : A 25 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=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 : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 32 GLN : amide:sc= -0.139 K(o=-0.14,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.224 -5.696 -0.176 1.00 0.00 N ATOM 139 CA TYR A 13 -3.269 -4.597 -0.247 1.00 0.00 C ATOM 140 C TYR A 13 -1.961 -4.966 0.446 1.00 0.00 C ATOM 141 O TYR A 13 -1.946 -5.297 1.631 1.00 0.00 O ATOM 142 CB TYR A 13 -3.859 -3.338 0.392 1.00 0.00 C ATOM 143 CG TYR A 13 -5.204 -2.945 -0.176 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.384 -2.791 -1.545 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.295 -2.727 0.657 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.611 -2.431 -2.068 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.526 -2.368 0.142 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.679 -2.220 -1.220 1.00 0.00 C ATOM 149 OH TYR A 13 -8.903 -1.863 -1.738 1.00 0.00 O ATOM 0 HA TYR A 13 -3.060 -4.399 -1.298 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.960 -3.499 1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.161 -2.511 0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.550 -2.956 -2.212 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.179 -2.840 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.734 -2.315 -3.135 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.364 -2.204 0.803 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.548 -1.754 -1.008 1.00 0.00 H new ATOM 159 N GLU A 14 -0.865 -4.907 -0.304 1.00 0.00 N ATOM 160 CA GLU A 14 0.449 -5.235 0.237 1.00 0.00 C ATOM 161 C GLU A 14 1.483 -4.190 -0.172 1.00 0.00 C ATOM 162 O GLU A 14 1.302 -3.473 -1.156 1.00 0.00 O ATOM 163 CB GLU A 14 0.890 -6.620 -0.241 1.00 0.00 C ATOM 164 CG GLU A 14 0.460 -7.749 0.681 1.00 0.00 C ATOM 165 CD GLU A 14 -0.907 -8.301 0.327 1.00 0.00 C ATOM 166 OE1 GLU A 14 -1.846 -7.496 0.156 1.00 0.00 O ATOM 167 OE2 GLU A 14 -1.038 -9.539 0.222 1.00 0.00 O ATOM 0 H GLU A 14 -0.861 -4.635 -1.287 1.00 0.00 H new ATOM 0 HA GLU A 14 0.375 -5.240 1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.481 -6.799 -1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.976 -6.633 -0.336 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.196 -8.552 0.634 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.447 -7.389 1.710 1.00 0.00 H new ATOM 174 N CYS A 15 2.568 -4.109 0.592 1.00 0.00 N ATOM 175 CA CYS A 15 3.631 -3.152 0.312 1.00 0.00 C ATOM 176 C CYS A 15 4.741 -3.799 -0.512 1.00 0.00 C ATOM 177 O CYS A 15 5.190 -4.904 -0.209 1.00 0.00 O ATOM 178 CB CYS A 15 4.206 -2.600 1.617 1.00 0.00 C ATOM 179 SG CYS A 15 5.264 -1.133 1.402 1.00 0.00 S ATOM 0 H CYS A 15 2.734 -4.695 1.410 1.00 0.00 H new ATOM 0 HA CYS A 15 3.205 -2.331 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.383 -2.346 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.785 -3.383 2.107 1.00 0.00 H new ATOM 0 HG CYS A 15 5.281 -0.445 2.505 1.00 0.00 H new ATOM 184 N ASP A 16 5.179 -3.102 -1.555 1.00 0.00 N ATOM 185 CA ASP A 16 6.237 -3.606 -2.422 1.00 0.00 C ATOM 186 C ASP A 16 7.611 -3.224 -1.881 1.00 0.00 C ATOM 187 O ASP A 16 8.583 -3.136 -2.631 1.00 0.00 O ATOM 188 CB ASP A 16 6.065 -3.062 -3.841 1.00 0.00 C ATOM 189 CG ASP A 16 6.713 -3.951 -4.884 1.00 0.00 C ATOM 190 OD1 ASP A 16 7.919 -3.772 -5.150 1.00 0.00 O ATOM 191 OD2 ASP A 16 6.012 -4.826 -5.436 1.00 0.00 O ATOM 0 H ASP A 16 4.817 -2.186 -1.820 1.00 0.00 H new ATOM 0 HA ASP A 16 6.166 -4.693 -2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.002 -2.962 -4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.498 -2.063 -3.899 1.00 0.00 H new ATOM 196 N VAL A 17 7.685 -2.999 -0.573 1.00 0.00 N ATOM 197 CA VAL A 17 8.940 -2.626 0.070 1.00 0.00 C ATOM 198 C VAL A 17 9.194 -3.475 1.310 1.00 0.00 C ATOM 199 O VAL A 17 10.279 -4.032 1.483 1.00 0.00 O ATOM 200 CB VAL A 17 8.946 -1.139 0.468 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.248 -0.779 1.168 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.729 -0.259 -0.754 1.00 0.00 C ATOM 0 H VAL A 17 6.890 -3.069 0.063 1.00 0.00 H new ATOM 0 HA VAL A 17 9.734 -2.802 -0.656 1.00 0.00 H new ATOM 0 HB VAL A 17 8.126 -0.964 1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.234 0.276 1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.358 -1.386 2.067 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.086 -0.969 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.736 0.789 -0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.527 -0.435 -1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.768 -0.499 -1.209 1.00 0.00 H new ATOM 212 N CYS A 18 8.188 -3.568 2.173 1.00 0.00 N ATOM 213 CA CYS A 18 8.301 -4.349 3.399 1.00 0.00 C ATOM 214 C CYS A 18 7.388 -5.570 3.353 1.00 0.00 C ATOM 215 O CYS A 18 7.409 -6.408 4.255 1.00 0.00 O ATOM 216 CB CYS A 18 7.954 -3.484 4.613 1.00 0.00 C ATOM 217 SG CYS A 18 6.253 -2.832 4.598 1.00 0.00 S ATOM 0 H CYS A 18 7.285 -3.112 2.046 1.00 0.00 H new ATOM 0 HA CYS A 18 9.332 -4.692 3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.098 -4.073 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.652 -2.648 4.662 1.00 0.00 H new ATOM 0 HG CYS A 18 6.043 -2.192 3.486 1.00 0.00 H new ATOM 222 N ARG A 19 6.588 -5.664 2.296 1.00 0.00 N ATOM 223 CA ARG A 19 5.667 -6.782 2.132 1.00 0.00 C ATOM 224 C ARG A 19 4.687 -6.855 3.300 1.00 0.00 C ATOM 225 O ARG A 19 4.478 -7.918 3.885 1.00 0.00 O ATOM 226 CB ARG A 19 6.441 -8.097 2.021 1.00 0.00 C ATOM 227 CG ARG A 19 7.333 -8.176 0.792 1.00 0.00 C ATOM 228 CD ARG A 19 6.521 -8.420 -0.471 1.00 0.00 C ATOM 229 NE ARG A 19 7.297 -9.114 -1.495 1.00 0.00 N ATOM 230 CZ ARG A 19 6.751 -9.821 -2.477 1.00 0.00 C ATOM 231 NH1 ARG A 19 5.432 -9.928 -2.568 1.00 0.00 N ATOM 232 NH2 ARG A 19 7.524 -10.424 -3.372 1.00 0.00 N ATOM 0 H ARG A 19 6.559 -4.979 1.540 1.00 0.00 H new ATOM 0 HA ARG A 19 5.102 -6.622 1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.054 -8.225 2.913 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.733 -8.925 2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.897 -7.249 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.060 -8.978 0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.637 -9.008 -0.225 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.170 -7.467 -0.866 1.00 0.00 H new ATOM 0 HE ARG A 19 8.314 -9.052 -1.453 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.834 -9.466 -1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.015 -10.472 -3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.539 -10.344 -3.306 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.103 -10.967 -4.126 1.00 0.00 H new ATOM 246 N LYS A 20 4.088 -5.717 3.634 1.00 0.00 N ATOM 247 CA LYS A 20 3.129 -5.650 4.731 1.00 0.00 C ATOM 248 C LYS A 20 1.707 -5.496 4.201 1.00 0.00 C ATOM 249 O LYS A 20 1.455 -4.707 3.291 1.00 0.00 O ATOM 250 CB LYS A 20 3.467 -4.482 5.660 1.00 0.00 C ATOM 251 CG LYS A 20 2.669 -4.482 6.952 1.00 0.00 C ATOM 252 CD LYS A 20 3.275 -3.543 7.982 1.00 0.00 C ATOM 253 CE LYS A 20 2.315 -3.285 9.133 1.00 0.00 C ATOM 254 NZ LYS A 20 1.166 -2.433 8.717 1.00 0.00 N ATOM 0 H LYS A 20 4.250 -4.828 3.161 1.00 0.00 H new ATOM 0 HA LYS A 20 3.190 -6.582 5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.530 -4.515 5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.288 -3.545 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.641 -4.183 6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.632 -5.493 7.358 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.200 -3.972 8.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.536 -2.598 7.506 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.943 -4.235 9.515 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.849 -2.800 9.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.043 -1.659 9.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.352 -2.036 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.300 -3.008 8.686 1.00 0.00 H new ATOM 268 N ALA A 21 0.781 -6.255 4.778 1.00 0.00 N ATOM 269 CA ALA A 21 -0.617 -6.200 4.366 1.00 0.00 C ATOM 270 C ALA A 21 -1.408 -5.231 5.238 1.00 0.00 C ATOM 271 O ALA A 21 -1.227 -5.185 6.455 1.00 0.00 O ATOM 272 CB ALA A 21 -1.237 -7.588 4.420 1.00 0.00 C ATOM 0 H ALA A 21 0.973 -6.915 5.532 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.654 -5.837 3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.281 -7.533 4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.694 -8.255 3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.181 -7.972 5.439 1.00 0.00 H new ATOM 278 N PHE A 22 -2.285 -4.457 4.608 1.00 0.00 N ATOM 279 CA PHE A 22 -3.104 -3.487 5.326 1.00 0.00 C ATOM 280 C PHE A 22 -4.587 -3.712 5.045 1.00 0.00 C ATOM 281 O PHE A 22 -4.965 -4.133 3.952 1.00 0.00 O ATOM 282 CB PHE A 22 -2.709 -2.062 4.931 1.00 0.00 C ATOM 283 CG PHE A 22 -1.251 -1.765 5.140 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.290 -2.333 4.320 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.843 -0.917 6.157 1.00 0.00 C ATOM 286 CE1 PHE A 22 1.052 -2.061 4.509 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.497 -0.641 6.351 1.00 0.00 C ATOM 288 CZ PHE A 22 1.446 -1.215 5.526 1.00 0.00 C ATOM 0 H PHE A 22 -2.447 -4.482 3.601 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.930 -3.622 6.394 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.958 -1.902 3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.303 -1.355 5.511 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.593 -2.996 3.523 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.580 -0.467 6.805 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.791 -2.510 3.862 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.803 0.023 7.146 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.494 -1.002 5.677 1.00 0.00 H new ATOM 298 N SER A 23 -5.421 -3.429 6.040 1.00 0.00 N ATOM 299 CA SER A 23 -6.862 -3.605 5.903 1.00 0.00 C ATOM 300 C SER A 23 -7.424 -2.671 4.835 1.00 0.00 C ATOM 301 O SER A 23 -8.192 -3.091 3.968 1.00 0.00 O ATOM 302 CB SER A 23 -7.559 -3.346 7.240 1.00 0.00 C ATOM 303 OG SER A 23 -7.368 -4.429 8.133 1.00 0.00 O ATOM 0 H SER A 23 -5.124 -3.077 6.950 1.00 0.00 H new ATOM 0 HA SER A 23 -7.050 -4.634 5.597 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.170 -2.430 7.685 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.625 -3.191 7.074 1.00 0.00 H new ATOM 0 HG SER A 23 -7.822 -4.238 8.980 1.00 0.00 H new ATOM 309 N HIS A 24 -7.034 -1.402 4.903 1.00 0.00 N ATOM 310 CA HIS A 24 -7.498 -0.407 3.942 1.00 0.00 C ATOM 311 C HIS A 24 -6.335 0.129 3.112 1.00 0.00 C ATOM 312 O HIS A 24 -5.209 0.234 3.597 1.00 0.00 O ATOM 313 CB HIS A 24 -8.197 0.745 4.665 1.00 0.00 C ATOM 314 CG HIS A 24 -9.138 1.517 3.793 1.00 0.00 C ATOM 315 ND1 HIS A 24 -9.095 2.889 3.669 1.00 0.00 N ATOM 316 CD2 HIS A 24 -10.150 1.100 2.996 1.00 0.00 C ATOM 317 CE1 HIS A 24 -10.041 3.284 2.836 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.695 2.217 2.413 1.00 0.00 N ATOM 0 H HIS A 24 -6.398 -1.038 5.613 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.209 -0.889 3.271 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.748 0.347 5.517 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.443 1.424 5.062 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.469 0.079 2.847 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.245 4.305 2.550 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.478 2.222 1.759 1.00 0.00 H new ATOM 326 N HIS A 25 -6.617 0.465 1.857 1.00 0.00 N ATOM 327 CA HIS A 25 -5.594 0.990 0.959 1.00 0.00 C ATOM 328 C HIS A 25 -4.883 2.186 1.584 1.00 0.00 C ATOM 329 O HIS A 25 -3.666 2.172 1.764 1.00 0.00 O ATOM 330 CB HIS A 25 -6.218 1.394 -0.378 1.00 0.00 C ATOM 331 CG HIS A 25 -5.221 1.527 -1.488 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.159 2.629 -2.315 1.00 0.00 N ATOM 333 CD2 HIS A 25 -4.242 0.690 -1.904 1.00 0.00 C ATOM 334 CE1 HIS A 25 -4.187 2.463 -3.193 1.00 0.00 C ATOM 335 NE2 HIS A 25 -3.614 1.294 -2.965 1.00 0.00 N ATOM 0 H HIS A 25 -7.544 0.383 1.439 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.859 0.204 0.786 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.966 0.653 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.740 2.343 -0.254 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.000 -0.273 -1.480 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.908 3.163 -3.966 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -2.832 0.904 -3.492 1.00 0.00 H new ATOM 343 N ALA A 26 -5.652 3.219 1.912 1.00 0.00 N ATOM 344 CA ALA A 26 -5.096 4.423 2.519 1.00 0.00 C ATOM 345 C ALA A 26 -3.920 4.085 3.429 1.00 0.00 C ATOM 346 O ALA A 26 -2.832 4.642 3.286 1.00 0.00 O ATOM 347 CB ALA A 26 -6.171 5.167 3.296 1.00 0.00 C ATOM 0 H ALA A 26 -6.661 3.247 1.768 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.730 5.068 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.742 6.063 3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.978 5.450 2.620 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.564 4.522 4.082 1.00 0.00 H new ATOM 353 N SER A 27 -4.146 3.171 4.367 1.00 0.00 N ATOM 354 CA SER A 27 -3.106 2.763 5.304 1.00 0.00 C ATOM 355 C SER A 27 -1.809 2.439 4.569 1.00 0.00 C ATOM 356 O SER A 27 -0.724 2.835 4.997 1.00 0.00 O ATOM 357 CB SER A 27 -3.566 1.547 6.111 1.00 0.00 C ATOM 358 OG SER A 27 -2.977 1.538 7.400 1.00 0.00 O ATOM 0 H SER A 27 -5.041 2.699 4.498 1.00 0.00 H new ATOM 0 HA SER A 27 -2.919 3.593 5.985 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.652 1.558 6.204 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.301 0.633 5.580 1.00 0.00 H new ATOM 0 HG SER A 27 -3.288 0.752 7.896 1.00 0.00 H new ATOM 364 N LEU A 28 -1.930 1.717 3.460 1.00 0.00 N ATOM 365 CA LEU A 28 -0.767 1.339 2.664 1.00 0.00 C ATOM 366 C LEU A 28 -0.261 2.522 1.843 1.00 0.00 C ATOM 367 O LEU A 28 0.944 2.757 1.750 1.00 0.00 O ATOM 368 CB LEU A 28 -1.117 0.173 1.737 1.00 0.00 C ATOM 369 CG LEU A 28 -0.167 -0.057 0.561 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.204 -0.486 1.058 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.741 -1.097 -0.391 1.00 0.00 C ATOM 0 H LEU A 28 -2.820 1.382 3.092 1.00 0.00 H new ATOM 0 HA LEU A 28 0.025 1.029 3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.154 -0.740 2.332 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.119 0.337 1.342 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.056 0.882 0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.866 -0.645 0.207 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.618 0.292 1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.112 -1.413 1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.052 -1.249 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.881 -2.038 0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.701 -0.750 -0.774 1.00 0.00 H new ATOM 383 N THR A 29 -1.191 3.265 1.250 1.00 0.00 N ATOM 384 CA THR A 29 -0.840 4.423 0.439 1.00 0.00 C ATOM 385 C THR A 29 0.019 5.406 1.226 1.00 0.00 C ATOM 386 O THR A 29 1.057 5.860 0.745 1.00 0.00 O ATOM 387 CB THR A 29 -2.097 5.152 -0.072 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.668 4.433 -1.171 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.760 6.570 -0.509 1.00 0.00 C ATOM 0 H THR A 29 -2.193 3.085 1.317 1.00 0.00 H new ATOM 0 HA THR A 29 -0.272 4.051 -0.414 1.00 0.00 H new ATOM 0 HB THR A 29 -2.818 5.201 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.468 4.902 -1.489 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.663 7.065 -0.866 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.352 7.124 0.337 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.023 6.538 -1.311 1.00 0.00 H new ATOM 397 N GLN A 30 -0.420 5.730 2.438 1.00 0.00 N ATOM 398 CA GLN A 30 0.310 6.660 3.291 1.00 0.00 C ATOM 399 C GLN A 30 1.561 6.004 3.866 1.00 0.00 C ATOM 400 O GLN A 30 2.646 6.586 3.845 1.00 0.00 O ATOM 401 CB GLN A 30 -0.588 7.156 4.426 1.00 0.00 C ATOM 402 CG GLN A 30 0.165 7.906 5.514 1.00 0.00 C ATOM 403 CD GLN A 30 -0.725 8.294 6.678 1.00 0.00 C ATOM 404 OE1 GLN A 30 -1.844 8.772 6.487 1.00 0.00 O ATOM 405 NE2 GLN A 30 -0.233 8.089 7.894 1.00 0.00 N ATOM 0 H GLN A 30 -1.277 5.362 2.851 1.00 0.00 H new ATOM 0 HA GLN A 30 0.616 7.510 2.681 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.356 7.809 4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.100 6.303 4.872 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.983 7.285 5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.612 8.804 5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.699 7.691 8.006 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.787 8.330 8.716 1.00 0.00 H new ATOM 414 N HIS A 31 1.402 4.788 4.381 1.00 0.00 N ATOM 415 CA HIS A 31 2.519 4.052 4.962 1.00 0.00 C ATOM 416 C HIS A 31 3.719 4.052 4.019 1.00 0.00 C ATOM 417 O HIS A 31 4.860 4.204 4.453 1.00 0.00 O ATOM 418 CB HIS A 31 2.102 2.615 5.276 1.00 0.00 C ATOM 419 CG HIS A 31 3.242 1.643 5.258 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.003 1.355 6.371 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.747 0.890 4.253 1.00 0.00 C ATOM 422 CE1 HIS A 31 4.928 0.468 6.051 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.794 0.169 4.771 1.00 0.00 N ATOM 0 H HIS A 31 0.511 4.292 4.408 1.00 0.00 H new ATOM 0 HA HIS A 31 2.807 4.549 5.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.629 2.589 6.257 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.352 2.296 4.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.872 1.763 7.297 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.392 0.862 3.233 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.668 0.057 6.722 1.00 0.00 H new ATOM 431 N GLN A 32 3.451 3.879 2.729 1.00 0.00 N ATOM 432 CA GLN A 32 4.509 3.858 1.726 1.00 0.00 C ATOM 433 C GLN A 32 5.514 4.979 1.971 1.00 0.00 C ATOM 434 O GLN A 32 6.691 4.856 1.631 1.00 0.00 O ATOM 435 CB GLN A 32 3.914 3.987 0.323 1.00 0.00 C ATOM 436 CG GLN A 32 3.374 2.679 -0.232 1.00 0.00 C ATOM 437 CD GLN A 32 3.465 2.604 -1.743 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.904 3.550 -2.398 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.051 1.476 -2.306 1.00 0.00 N ATOM 0 H GLN A 32 2.511 3.751 2.354 1.00 0.00 H new ATOM 0 HA GLN A 32 5.031 2.904 1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.110 4.722 0.345 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.678 4.371 -0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.929 1.848 0.203 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.334 2.562 0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.694 0.717 -1.725 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.089 1.368 -3.320 1.00 0.00 H new ATOM 448 N ARG A 33 5.042 6.071 2.562 1.00 0.00 N ATOM 449 CA ARG A 33 5.898 7.215 2.850 1.00 0.00 C ATOM 450 C ARG A 33 7.103 6.795 3.688 1.00 0.00 C ATOM 451 O ARG A 33 8.238 7.165 3.391 1.00 0.00 O ATOM 452 CB ARG A 33 5.107 8.300 3.583 1.00 0.00 C ATOM 453 CG ARG A 33 4.069 8.989 2.713 1.00 0.00 C ATOM 454 CD ARG A 33 3.680 10.346 3.279 1.00 0.00 C ATOM 455 NE ARG A 33 3.093 10.235 4.612 1.00 0.00 N ATOM 456 CZ ARG A 33 2.606 11.270 5.289 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.637 12.486 4.760 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.087 11.089 6.497 1.00 0.00 N ATOM 0 H ARG A 33 4.071 6.188 2.851 1.00 0.00 H new ATOM 0 HA ARG A 33 6.258 7.615 1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.609 7.855 4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.801 9.048 3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.463 9.114 1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.183 8.359 2.634 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.561 10.986 3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.969 10.828 2.609 1.00 0.00 H new ATOM 0 HE ARG A 33 3.055 9.313 5.047 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.035 12.628 3.832 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.263 13.279 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.062 10.155 6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.713 11.884 7.016 1.00 0.00 H new ATOM 472 N VAL A 34 6.846 6.019 4.737 1.00 0.00 N ATOM 473 CA VAL A 34 7.908 5.548 5.618 1.00 0.00 C ATOM 474 C VAL A 34 9.142 5.141 4.821 1.00 0.00 C ATOM 475 O VAL A 34 10.267 5.219 5.315 1.00 0.00 O ATOM 476 CB VAL A 34 7.442 4.352 6.469 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.247 4.740 7.327 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.106 3.164 5.579 1.00 0.00 C ATOM 0 H VAL A 34 5.912 5.704 4.997 1.00 0.00 H new ATOM 0 HA VAL A 34 8.163 6.377 6.279 1.00 0.00 H new ATOM 0 HB VAL A 34 8.256 4.061 7.133 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.932 3.882 7.921 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.526 5.558 7.991 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.426 5.058 6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.779 2.328 6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.308 3.440 4.889 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.990 2.872 5.013 1.00 0.00 H new ATOM 488 N HIS A 35 8.924 4.705 3.584 1.00 0.00 N ATOM 489 CA HIS A 35 10.020 4.286 2.717 1.00 0.00 C ATOM 490 C HIS A 35 10.413 5.406 1.759 1.00 0.00 C ATOM 491 O HIS A 35 10.066 5.377 0.578 1.00 0.00 O ATOM 492 CB HIS A 35 9.624 3.038 1.927 1.00 0.00 C ATOM 493 CG HIS A 35 8.927 2.001 2.753 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.439 1.515 3.938 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.752 1.359 2.561 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.609 0.617 4.437 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.577 0.504 3.622 1.00 0.00 N ATOM 0 H HIS A 35 7.999 4.633 3.160 1.00 0.00 H new ATOM 0 HA HIS A 35 10.879 4.052 3.345 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.974 3.331 1.103 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.519 2.598 1.486 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.077 1.493 1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.751 0.068 5.356 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.779 -0.117 3.758 1.00 0.00 H new