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 110:sc= 0.215 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -1.81 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.87! K(o=-8.4!,f=-9.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.97 K(o=-8.4,f=-11!) 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=-0.00805 USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 25 HIS : no HE2:sc= 0.509 K(o=0.51,f=-2.2) 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) USER MOD Single : A 32 GLN : amide:sc= -0.0102 K(o=-0.01,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.055 -5.736 -0.172 1.00 0.00 N ATOM 139 CA TYR A 13 -3.117 -4.620 -0.215 1.00 0.00 C ATOM 140 C TYR A 13 -1.816 -4.974 0.500 1.00 0.00 C ATOM 141 O TYR A 13 -1.791 -5.132 1.720 1.00 0.00 O ATOM 142 CB TYR A 13 -3.740 -3.377 0.421 1.00 0.00 C ATOM 143 CG TYR A 13 -5.138 -3.079 -0.075 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.344 -2.295 -1.203 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.252 -3.584 0.585 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.619 -2.020 -1.658 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.530 -3.316 0.136 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.709 -2.533 -0.986 1.00 0.00 C ATOM 149 OH TYR A 13 -8.980 -2.263 -1.437 1.00 0.00 O ATOM 0 HA TYR A 13 -2.890 -4.409 -1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.767 -3.508 1.503 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.101 -2.517 0.220 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.493 -1.894 -1.733 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.116 -4.196 1.464 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.762 -1.407 -2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.385 -3.717 0.660 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.634 -2.700 -0.852 1.00 0.00 H new ATOM 159 N GLU A 14 -0.739 -5.095 -0.269 1.00 0.00 N ATOM 160 CA GLU A 14 0.565 -5.430 0.291 1.00 0.00 C ATOM 161 C GLU A 14 1.629 -4.442 -0.180 1.00 0.00 C ATOM 162 O GLU A 14 1.570 -3.937 -1.301 1.00 0.00 O ATOM 163 CB GLU A 14 0.964 -6.853 -0.104 1.00 0.00 C ATOM 164 CG GLU A 14 2.263 -7.319 0.531 1.00 0.00 C ATOM 165 CD GLU A 14 2.807 -8.581 -0.110 1.00 0.00 C ATOM 166 OE1 GLU A 14 3.510 -8.471 -1.136 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.529 -9.680 0.414 1.00 0.00 O ATOM 0 H GLU A 14 -0.743 -4.966 -1.281 1.00 0.00 H new ATOM 0 HA GLU A 14 0.492 -5.369 1.377 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.165 -7.538 0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.060 -6.907 -1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.007 -6.526 0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.100 -7.497 1.594 1.00 0.00 H new ATOM 174 N CYS A 15 2.600 -4.172 0.686 1.00 0.00 N ATOM 175 CA CYS A 15 3.678 -3.245 0.361 1.00 0.00 C ATOM 176 C CYS A 15 4.775 -3.943 -0.436 1.00 0.00 C ATOM 177 O CYS A 15 5.241 -5.019 -0.060 1.00 0.00 O ATOM 178 CB CYS A 15 4.265 -2.644 1.640 1.00 0.00 C ATOM 179 SG CYS A 15 5.359 -1.216 1.357 1.00 0.00 S ATOM 0 H CYS A 15 2.663 -4.582 1.618 1.00 0.00 H new ATOM 0 HA CYS A 15 3.262 -2.445 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.448 -2.338 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.823 -3.417 2.169 1.00 0.00 H new ATOM 0 HG CYS A 15 4.778 -0.134 1.783 1.00 0.00 H new ATOM 184 N ASP A 16 5.184 -3.324 -1.538 1.00 0.00 N ATOM 185 CA ASP A 16 6.227 -3.885 -2.388 1.00 0.00 C ATOM 186 C ASP A 16 7.610 -3.454 -1.907 1.00 0.00 C ATOM 187 O ASP A 16 8.583 -3.501 -2.660 1.00 0.00 O ATOM 188 CB ASP A 16 6.020 -3.451 -3.840 1.00 0.00 C ATOM 189 CG ASP A 16 5.006 -4.315 -4.564 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.817 -4.279 -4.184 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.402 -5.025 -5.511 1.00 0.00 O ATOM 0 H ASP A 16 4.809 -2.433 -1.864 1.00 0.00 H new ATOM 0 HA ASP A 16 6.164 -4.972 -2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.690 -2.412 -3.862 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.973 -3.494 -4.368 1.00 0.00 H new ATOM 196 N VAL A 17 7.689 -3.035 -0.649 1.00 0.00 N ATOM 197 CA VAL A 17 8.952 -2.595 -0.067 1.00 0.00 C ATOM 198 C VAL A 17 9.287 -3.395 1.187 1.00 0.00 C ATOM 199 O VAL A 17 10.423 -3.832 1.373 1.00 0.00 O ATOM 200 CB VAL A 17 8.916 -1.097 0.287 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.242 -0.658 0.889 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.579 -0.267 -0.943 1.00 0.00 C ATOM 0 H VAL A 17 6.893 -2.991 -0.012 1.00 0.00 H new ATOM 0 HA VAL A 17 9.723 -2.764 -0.819 1.00 0.00 H new ATOM 0 HB VAL A 17 8.136 -0.936 1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.197 0.403 1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.437 -1.231 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.043 -0.832 0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.558 0.789 -0.675 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.335 -0.431 -1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.603 -0.564 -1.326 1.00 0.00 H new ATOM 212 N CYS A 18 8.290 -3.583 2.045 1.00 0.00 N ATOM 213 CA CYS A 18 8.477 -4.330 3.283 1.00 0.00 C ATOM 214 C CYS A 18 7.607 -5.583 3.299 1.00 0.00 C ATOM 215 O CYS A 18 7.704 -6.408 4.208 1.00 0.00 O ATOM 216 CB CYS A 18 8.145 -3.450 4.490 1.00 0.00 C ATOM 217 SG CYS A 18 6.425 -2.849 4.521 1.00 0.00 S ATOM 0 H CYS A 18 7.344 -3.228 1.906 1.00 0.00 H new ATOM 0 HA CYS A 18 9.522 -4.634 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.338 -4.015 5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.818 -2.593 4.498 1.00 0.00 H new ATOM 0 HG CYS A 18 6.172 -2.201 3.423 1.00 0.00 H new ATOM 222 N ARG A 19 6.757 -5.720 2.287 1.00 0.00 N ATOM 223 CA ARG A 19 5.868 -6.871 2.185 1.00 0.00 C ATOM 224 C ARG A 19 4.919 -6.933 3.377 1.00 0.00 C ATOM 225 O ARG A 19 4.727 -7.990 3.979 1.00 0.00 O ATOM 226 CB ARG A 19 6.682 -8.164 2.099 1.00 0.00 C ATOM 227 CG ARG A 19 7.317 -8.395 0.738 1.00 0.00 C ATOM 228 CD ARG A 19 8.668 -7.707 0.629 1.00 0.00 C ATOM 229 NE ARG A 19 9.732 -8.485 1.258 1.00 0.00 N ATOM 230 CZ ARG A 19 10.243 -9.592 0.729 1.00 0.00 C ATOM 231 NH1 ARG A 19 9.791 -10.047 -0.431 1.00 0.00 N ATOM 232 NH2 ARG A 19 11.209 -10.245 1.362 1.00 0.00 N ATOM 0 H ARG A 19 6.665 -5.048 1.525 1.00 0.00 H new ATOM 0 HA ARG A 19 5.275 -6.761 1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.465 -8.141 2.857 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.034 -9.008 2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.438 -9.465 0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.654 -8.022 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.909 -7.547 -0.422 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.613 -6.724 1.097 1.00 0.00 H new ATOM 0 HE ARG A 19 10.103 -8.161 2.151 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.049 -9.547 -0.921 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.185 -10.897 -0.834 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.559 -9.897 2.255 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.601 -11.095 0.956 1.00 0.00 H new ATOM 246 N LYS A 20 4.326 -5.793 3.715 1.00 0.00 N ATOM 247 CA LYS A 20 3.396 -5.715 4.835 1.00 0.00 C ATOM 248 C LYS A 20 1.953 -5.821 4.352 1.00 0.00 C ATOM 249 O LYS A 20 1.692 -5.855 3.149 1.00 0.00 O ATOM 250 CB LYS A 20 3.594 -4.405 5.600 1.00 0.00 C ATOM 251 CG LYS A 20 4.627 -4.499 6.709 1.00 0.00 C ATOM 252 CD LYS A 20 4.639 -3.245 7.568 1.00 0.00 C ATOM 253 CE LYS A 20 5.350 -3.483 8.891 1.00 0.00 C ATOM 254 NZ LYS A 20 5.246 -2.304 9.796 1.00 0.00 N ATOM 0 H LYS A 20 4.473 -4.909 3.228 1.00 0.00 H new ATOM 0 HA LYS A 20 3.600 -6.552 5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.895 -3.627 4.899 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.640 -4.096 6.028 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.414 -5.367 7.333 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.615 -4.653 6.275 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.133 -2.437 7.028 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.615 -2.922 7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.921 -4.357 9.382 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.400 -3.706 8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.743 -2.505 10.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.678 -1.476 9.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.245 -2.107 9.995 1.00 0.00 H new ATOM 268 N ALA A 21 1.019 -5.871 5.296 1.00 0.00 N ATOM 269 CA ALA A 21 -0.397 -5.969 4.966 1.00 0.00 C ATOM 270 C ALA A 21 -1.194 -4.852 5.632 1.00 0.00 C ATOM 271 O ALA A 21 -0.983 -4.539 6.804 1.00 0.00 O ATOM 272 CB ALA A 21 -0.942 -7.328 5.378 1.00 0.00 C ATOM 0 H ALA A 21 1.218 -5.845 6.296 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.502 -5.861 3.887 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.001 -7.387 5.126 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.399 -8.113 4.851 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.817 -7.459 6.453 1.00 0.00 H new ATOM 278 N PHE A 22 -2.111 -4.255 4.878 1.00 0.00 N ATOM 279 CA PHE A 22 -2.939 -3.171 5.395 1.00 0.00 C ATOM 280 C PHE A 22 -4.413 -3.421 5.091 1.00 0.00 C ATOM 281 O PHE A 22 -4.826 -3.427 3.931 1.00 0.00 O ATOM 282 CB PHE A 22 -2.501 -1.834 4.794 1.00 0.00 C ATOM 283 CG PHE A 22 -1.047 -1.527 5.011 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.070 -2.180 4.276 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.656 -0.585 5.949 1.00 0.00 C ATOM 286 CE1 PHE A 22 1.269 -1.900 4.473 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.681 -0.300 6.150 1.00 0.00 C ATOM 288 CZ PHE A 22 1.645 -0.959 5.412 1.00 0.00 C ATOM 0 H PHE A 22 -2.300 -4.503 3.907 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.811 -3.133 6.477 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.707 -1.841 3.724 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.102 -1.035 5.229 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.359 -2.916 3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.405 -0.067 6.530 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.020 -2.416 3.894 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.972 0.437 6.883 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.691 -0.739 5.569 1.00 0.00 H new ATOM 298 N SER A 23 -5.202 -3.626 6.141 1.00 0.00 N ATOM 299 CA SER A 23 -6.629 -3.880 5.987 1.00 0.00 C ATOM 300 C SER A 23 -7.232 -2.966 4.925 1.00 0.00 C ATOM 301 O SER A 23 -7.908 -3.426 4.004 1.00 0.00 O ATOM 302 CB SER A 23 -7.352 -3.678 7.320 1.00 0.00 C ATOM 303 OG SER A 23 -7.040 -2.415 7.883 1.00 0.00 O ATOM 0 H SER A 23 -4.877 -3.621 7.108 1.00 0.00 H new ATOM 0 HA SER A 23 -6.756 -4.914 5.666 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.429 -3.756 7.169 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.069 -4.469 8.014 1.00 0.00 H new ATOM 0 HG SER A 23 -7.516 -2.309 8.733 1.00 0.00 H new ATOM 309 N HIS A 24 -6.983 -1.667 5.060 1.00 0.00 N ATOM 310 CA HIS A 24 -7.501 -0.686 4.113 1.00 0.00 C ATOM 311 C HIS A 24 -6.429 -0.290 3.102 1.00 0.00 C ATOM 312 O HIS A 24 -5.243 -0.552 3.304 1.00 0.00 O ATOM 313 CB HIS A 24 -8.003 0.553 4.853 1.00 0.00 C ATOM 314 CG HIS A 24 -9.127 1.254 4.154 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.947 2.383 3.383 1.00 0.00 N ATOM 316 CD2 HIS A 24 -10.452 0.978 4.110 1.00 0.00 C ATOM 317 CE1 HIS A 24 -10.112 2.773 2.897 1.00 0.00 C ATOM 318 NE2 HIS A 24 -11.041 1.937 3.323 1.00 0.00 N ATOM 0 H HIS A 24 -6.426 -1.269 5.816 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.333 -1.140 3.575 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.332 0.262 5.851 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.175 1.250 4.981 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.952 0.157 4.602 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.276 3.629 2.260 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.035 1.994 3.103 1.00 0.00 H new ATOM 326 N HIS A 25 -6.855 0.342 2.013 1.00 0.00 N ATOM 327 CA HIS A 25 -5.931 0.774 0.969 1.00 0.00 C ATOM 328 C HIS A 25 -5.185 2.035 1.393 1.00 0.00 C ATOM 329 O HIS A 25 -3.957 2.095 1.324 1.00 0.00 O ATOM 330 CB HIS A 25 -6.686 1.029 -0.336 1.00 0.00 C ATOM 331 CG HIS A 25 -5.829 1.604 -1.421 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.174 0.827 -2.354 1.00 0.00 N ATOM 333 CD2 HIS A 25 -5.521 2.887 -1.720 1.00 0.00 C ATOM 334 CE1 HIS A 25 -4.500 1.608 -3.179 1.00 0.00 C ATOM 335 NE2 HIS A 25 -4.695 2.863 -2.816 1.00 0.00 N ATOM 0 H HIS A 25 -7.833 0.566 1.830 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.203 -0.022 0.809 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.119 0.091 -0.685 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.515 1.709 -0.140 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -5.205 -0.191 -2.400 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.862 3.767 -1.194 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.893 1.277 -4.009 1.00 0.00 H new ATOM 343 N ALA A 26 -5.934 3.042 1.832 1.00 0.00 N ATOM 344 CA ALA A 26 -5.342 4.300 2.268 1.00 0.00 C ATOM 345 C ALA A 26 -4.202 4.060 3.251 1.00 0.00 C ATOM 346 O ALA A 26 -3.174 4.736 3.202 1.00 0.00 O ATOM 347 CB ALA A 26 -6.403 5.192 2.896 1.00 0.00 C ATOM 0 H ALA A 26 -6.952 3.010 1.895 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.931 4.802 1.392 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.947 6.129 3.217 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.183 5.401 2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.840 4.687 3.757 1.00 0.00 H new ATOM 353 N SER A 27 -4.389 3.093 4.143 1.00 0.00 N ATOM 354 CA SER A 27 -3.377 2.766 5.141 1.00 0.00 C ATOM 355 C SER A 27 -2.052 2.410 4.474 1.00 0.00 C ATOM 356 O SER A 27 -0.982 2.593 5.055 1.00 0.00 O ATOM 357 CB SER A 27 -3.850 1.603 6.016 1.00 0.00 C ATOM 358 OG SER A 27 -4.915 2.001 6.861 1.00 0.00 O ATOM 0 H SER A 27 -5.232 2.522 4.195 1.00 0.00 H new ATOM 0 HA SER A 27 -3.224 3.644 5.769 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.173 0.776 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.020 1.237 6.620 1.00 0.00 H new ATOM 0 HG SER A 27 -5.200 1.240 7.408 1.00 0.00 H new ATOM 364 N LEU A 28 -2.132 1.899 3.250 1.00 0.00 N ATOM 365 CA LEU A 28 -0.939 1.516 2.502 1.00 0.00 C ATOM 366 C LEU A 28 -0.365 2.710 1.745 1.00 0.00 C ATOM 367 O LEU A 28 0.818 3.026 1.867 1.00 0.00 O ATOM 368 CB LEU A 28 -1.268 0.387 1.524 1.00 0.00 C ATOM 369 CG LEU A 28 -0.142 -0.028 0.576 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.891 -0.868 1.310 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.703 -0.791 -0.615 1.00 0.00 C ATOM 0 H LEU A 28 -3.009 1.740 2.755 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.190 1.166 3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.573 -0.487 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.127 0.690 0.925 1.00 0.00 H new ATOM 0 HG LEU A 28 0.348 0.873 0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.684 -1.154 0.620 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.315 -0.289 2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.415 -1.765 1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.112 -1.079 -1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.218 -1.685 -0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.405 -0.156 -1.156 1.00 0.00 H new ATOM 383 N THR A 29 -1.213 3.370 0.962 1.00 0.00 N ATOM 384 CA THR A 29 -0.791 4.529 0.185 1.00 0.00 C ATOM 385 C THR A 29 -0.085 5.554 1.066 1.00 0.00 C ATOM 386 O THR A 29 0.743 6.330 0.589 1.00 0.00 O ATOM 387 CB THR A 29 -1.987 5.205 -0.511 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.542 5.912 -1.674 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.691 6.167 0.435 1.00 0.00 C ATOM 0 H THR A 29 -2.196 3.122 0.849 1.00 0.00 H new ATOM 0 HA THR A 29 -0.097 4.165 -0.573 1.00 0.00 H new ATOM 0 HB THR A 29 -2.693 4.429 -0.806 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.309 6.338 -2.111 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.532 6.632 -0.079 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.055 5.621 1.305 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.991 6.938 0.757 1.00 0.00 H new ATOM 397 N GLN A 30 -0.417 5.550 2.353 1.00 0.00 N ATOM 398 CA GLN A 30 0.187 6.480 3.300 1.00 0.00 C ATOM 399 C GLN A 30 1.474 5.905 3.883 1.00 0.00 C ATOM 400 O GLN A 30 2.515 6.562 3.883 1.00 0.00 O ATOM 401 CB GLN A 30 -0.797 6.804 4.426 1.00 0.00 C ATOM 402 CG GLN A 30 -1.701 7.988 4.121 1.00 0.00 C ATOM 403 CD GLN A 30 -2.533 8.409 5.316 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.075 9.171 6.169 1.00 0.00 O ATOM 405 NE2 GLN A 30 -3.763 7.915 5.385 1.00 0.00 N ATOM 0 H GLN A 30 -1.100 4.914 2.764 1.00 0.00 H new ATOM 0 HA GLN A 30 0.431 7.397 2.764 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.414 5.927 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.237 7.010 5.338 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.092 8.830 3.792 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.363 7.731 3.294 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.102 7.287 4.656 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.369 8.163 6.167 1.00 0.00 H new ATOM 414 N HIS A 31 1.395 4.675 4.379 1.00 0.00 N ATOM 415 CA HIS A 31 2.554 4.011 4.965 1.00 0.00 C ATOM 416 C HIS A 31 3.764 4.115 4.042 1.00 0.00 C ATOM 417 O HIS A 31 4.874 4.401 4.490 1.00 0.00 O ATOM 418 CB HIS A 31 2.238 2.542 5.247 1.00 0.00 C ATOM 419 CG HIS A 31 3.446 1.656 5.230 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.309 1.539 6.299 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.931 0.840 4.265 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.274 0.690 5.992 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.068 0.252 4.763 1.00 0.00 N ATOM 0 H HIS A 31 0.541 4.118 4.387 1.00 0.00 H new ATOM 0 HA HIS A 31 2.792 4.511 5.904 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.753 2.463 6.220 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.524 2.184 4.506 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.504 0.681 3.286 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.092 0.403 6.636 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.658 -0.415 4.265 1.00 0.00 H new ATOM 431 N GLN A 32 3.541 3.881 2.753 1.00 0.00 N ATOM 432 CA GLN A 32 4.614 3.948 1.768 1.00 0.00 C ATOM 433 C GLN A 32 5.577 5.086 2.089 1.00 0.00 C ATOM 434 O GLN A 32 6.758 5.030 1.743 1.00 0.00 O ATOM 435 CB GLN A 32 4.036 4.134 0.364 1.00 0.00 C ATOM 436 CG GLN A 32 3.438 2.864 -0.220 1.00 0.00 C ATOM 437 CD GLN A 32 3.502 2.831 -1.734 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.573 3.873 -2.386 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.478 1.631 -2.302 1.00 0.00 N ATOM 0 H GLN A 32 2.627 3.643 2.366 1.00 0.00 H new ATOM 0 HA GLN A 32 5.165 3.008 1.804 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.268 4.906 0.396 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.823 4.494 -0.299 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.968 2.000 0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.399 2.777 0.098 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.419 0.794 -1.723 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.519 1.547 -3.318 1.00 0.00 H new ATOM 448 N ARG A 33 5.066 6.119 2.751 1.00 0.00 N ATOM 449 CA ARG A 33 5.880 7.271 3.117 1.00 0.00 C ATOM 450 C ARG A 33 7.132 6.835 3.873 1.00 0.00 C ATOM 451 O ARG A 33 8.244 7.251 3.547 1.00 0.00 O ATOM 452 CB ARG A 33 5.069 8.246 3.972 1.00 0.00 C ATOM 453 CG ARG A 33 4.145 9.142 3.164 1.00 0.00 C ATOM 454 CD ARG A 33 3.266 9.994 4.066 1.00 0.00 C ATOM 455 NE ARG A 33 2.822 9.261 5.249 1.00 0.00 N ATOM 456 CZ ARG A 33 3.541 9.154 6.360 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.733 9.730 6.440 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.069 8.470 7.395 1.00 0.00 N ATOM 0 H ARG A 33 4.091 6.181 3.045 1.00 0.00 H new ATOM 0 HA ARG A 33 6.187 7.772 2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.476 7.680 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.755 8.869 4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.738 9.788 2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.518 8.530 2.516 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.817 10.882 4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.397 10.338 3.505 1.00 0.00 H new ATOM 0 HE ARG A 33 1.909 8.806 5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.099 10.257 5.647 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.283 9.646 7.295 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.153 8.026 7.338 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.623 8.389 8.248 1.00 0.00 H new ATOM 472 N VAL A 34 6.942 5.993 4.884 1.00 0.00 N ATOM 473 CA VAL A 34 8.055 5.499 5.687 1.00 0.00 C ATOM 474 C VAL A 34 9.244 5.128 4.808 1.00 0.00 C ATOM 475 O VAL A 34 10.395 5.196 5.241 1.00 0.00 O ATOM 476 CB VAL A 34 7.645 4.271 6.521 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.373 4.559 7.305 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.464 3.056 5.625 1.00 0.00 C ATOM 0 H VAL A 34 6.028 5.639 5.166 1.00 0.00 H new ATOM 0 HA VAL A 34 8.342 6.307 6.361 1.00 0.00 H new ATOM 0 HB VAL A 34 8.441 4.054 7.233 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.098 3.680 7.888 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.542 5.402 7.976 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.566 4.802 6.613 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.174 2.197 6.231 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.687 3.260 4.889 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.401 2.839 5.113 1.00 0.00 H new ATOM 488 N HIS A 35 8.959 4.737 3.570 1.00 0.00 N ATOM 489 CA HIS A 35 10.005 4.356 2.628 1.00 0.00 C ATOM 490 C HIS A 35 10.391 5.534 1.739 1.00 0.00 C ATOM 491 O HIS A 35 9.637 5.925 0.848 1.00 0.00 O ATOM 492 CB HIS A 35 9.542 3.181 1.766 1.00 0.00 C ATOM 493 CG HIS A 35 9.000 2.033 2.560 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.677 1.462 3.617 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.837 1.349 2.447 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.955 0.476 4.119 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.833 0.387 3.427 1.00 0.00 N ATOM 0 H HIS A 35 8.012 4.676 3.196 1.00 0.00 H new ATOM 0 HA HIS A 35 10.882 4.053 3.200 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.774 3.529 1.075 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.380 2.831 1.163 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.592 1.755 3.958 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.057 1.527 1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.234 -0.151 4.953 1.00 0.00 H new