USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 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 70:sc= 0.0559 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -1.56 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.07 K(o=-5.4,f=-8.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.83 K(o=-5.4,f=-8.9) USER MOD Single : A 13 TYR OH : rot -130:sc= -0.525 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00194 USER MOD Single : A 24 HIS : no HD1:sc= -3.47! C(o=-3.5!,f=-4!) USER MOD Single : A 25 HIS : no HD1:sc= -1.85 K(o=-1.9,f=-0.9) 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= -1.18 K(o=-1.2,f=-0.19) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.569 -5.027 0.095 1.00 0.00 N ATOM 139 CA TYR A 13 -3.494 -4.041 0.107 1.00 0.00 C ATOM 140 C TYR A 13 -2.244 -4.605 0.775 1.00 0.00 C ATOM 141 O TYR A 13 -2.269 -4.977 1.948 1.00 0.00 O ATOM 142 CB TYR A 13 -3.946 -2.773 0.833 1.00 0.00 C ATOM 143 CG TYR A 13 -5.307 -2.278 0.398 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.457 -1.525 -0.760 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.443 -2.565 1.144 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.698 -1.070 -1.160 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.689 -2.116 0.751 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.811 -1.368 -0.402 1.00 0.00 C ATOM 149 OH TYR A 13 -9.049 -0.918 -0.799 1.00 0.00 O ATOM 0 HA TYR A 13 -3.251 -3.794 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.965 -2.966 1.906 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.211 -1.986 0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.588 -1.292 -1.358 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.351 -3.150 2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.796 -0.484 -2.062 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.562 -2.349 1.343 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.494 -0.478 -0.045 1.00 0.00 H new ATOM 159 N GLU A 14 -1.153 -4.665 0.019 1.00 0.00 N ATOM 160 CA GLU A 14 0.108 -5.184 0.538 1.00 0.00 C ATOM 161 C GLU A 14 1.286 -4.358 0.030 1.00 0.00 C ATOM 162 O GLU A 14 1.421 -4.120 -1.171 1.00 0.00 O ATOM 163 CB GLU A 14 0.286 -6.649 0.134 1.00 0.00 C ATOM 164 CG GLU A 14 1.549 -7.285 0.691 1.00 0.00 C ATOM 165 CD GLU A 14 1.506 -8.800 0.651 1.00 0.00 C ATOM 166 OE1 GLU A 14 0.651 -9.388 1.345 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.328 -9.398 -0.075 1.00 0.00 O ATOM 0 H GLU A 14 -1.116 -4.361 -0.954 1.00 0.00 H new ATOM 0 HA GLU A 14 0.080 -5.115 1.625 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.578 -7.219 0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.304 -6.718 -0.954 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.409 -6.935 0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.693 -6.956 1.720 1.00 0.00 H new ATOM 174 N CYS A 15 2.138 -3.924 0.953 1.00 0.00 N ATOM 175 CA CYS A 15 3.305 -3.124 0.602 1.00 0.00 C ATOM 176 C CYS A 15 4.280 -3.930 -0.251 1.00 0.00 C ATOM 177 O CYS A 15 4.655 -5.047 0.104 1.00 0.00 O ATOM 178 CB CYS A 15 4.007 -2.626 1.866 1.00 0.00 C ATOM 179 SG CYS A 15 5.079 -1.177 1.600 1.00 0.00 S ATOM 0 H CYS A 15 2.042 -4.113 1.951 1.00 0.00 H new ATOM 0 HA CYS A 15 2.965 -2.266 0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.253 -2.375 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.607 -3.437 2.279 1.00 0.00 H new ATOM 0 HG CYS A 15 4.345 -0.135 1.347 1.00 0.00 H new ATOM 184 N ASP A 16 4.686 -3.355 -1.378 1.00 0.00 N ATOM 185 CA ASP A 16 5.619 -4.019 -2.282 1.00 0.00 C ATOM 186 C ASP A 16 7.061 -3.778 -1.846 1.00 0.00 C ATOM 187 O ASP A 16 7.987 -3.864 -2.654 1.00 0.00 O ATOM 188 CB ASP A 16 5.416 -3.521 -3.714 1.00 0.00 C ATOM 189 CG ASP A 16 4.176 -4.108 -4.360 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.780 -5.227 -3.974 1.00 0.00 O ATOM 191 OD2 ASP A 16 3.603 -3.449 -5.253 1.00 0.00 O ATOM 0 H ASP A 16 4.384 -2.431 -1.687 1.00 0.00 H new ATOM 0 HA ASP A 16 5.422 -5.090 -2.247 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.340 -2.434 -3.710 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.290 -3.778 -4.312 1.00 0.00 H new ATOM 196 N VAL A 17 7.245 -3.476 -0.565 1.00 0.00 N ATOM 197 CA VAL A 17 8.574 -3.223 -0.022 1.00 0.00 C ATOM 198 C VAL A 17 8.854 -4.114 1.183 1.00 0.00 C ATOM 199 O VAL A 17 9.852 -4.835 1.217 1.00 0.00 O ATOM 200 CB VAL A 17 8.739 -1.749 0.394 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.113 -1.518 1.005 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.515 -0.831 -0.799 1.00 0.00 C ATOM 0 H VAL A 17 6.490 -3.401 0.117 1.00 0.00 H new ATOM 0 HA VAL A 17 9.288 -3.452 -0.813 1.00 0.00 H new ATOM 0 HB VAL A 17 7.988 -1.515 1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.212 -0.471 1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.230 -2.149 1.886 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.883 -1.768 0.275 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.635 0.207 -0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.242 -1.063 -1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.507 -0.979 -1.187 1.00 0.00 H new ATOM 212 N CYS A 18 7.967 -4.061 2.170 1.00 0.00 N ATOM 213 CA CYS A 18 8.117 -4.863 3.378 1.00 0.00 C ATOM 214 C CYS A 18 7.056 -5.958 3.439 1.00 0.00 C ATOM 215 O CYS A 18 7.030 -6.760 4.373 1.00 0.00 O ATOM 216 CB CYS A 18 8.021 -3.975 4.620 1.00 0.00 C ATOM 217 SG CYS A 18 6.510 -2.960 4.694 1.00 0.00 S ATOM 0 H CYS A 18 7.136 -3.470 2.157 1.00 0.00 H new ATOM 0 HA CYS A 18 9.099 -5.334 3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.066 -4.605 5.508 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.890 -3.317 4.651 1.00 0.00 H new ATOM 0 HG CYS A 18 6.312 -2.392 3.542 1.00 0.00 H new ATOM 222 N ARG A 19 6.184 -5.986 2.437 1.00 0.00 N ATOM 223 CA ARG A 19 5.121 -6.982 2.377 1.00 0.00 C ATOM 224 C ARG A 19 4.200 -6.868 3.588 1.00 0.00 C ATOM 225 O ARG A 19 3.874 -7.866 4.230 1.00 0.00 O ATOM 226 CB ARG A 19 5.715 -8.390 2.305 1.00 0.00 C ATOM 227 CG ARG A 19 6.303 -8.735 0.947 1.00 0.00 C ATOM 228 CD ARG A 19 7.622 -8.014 0.711 1.00 0.00 C ATOM 229 NE ARG A 19 8.668 -8.479 1.618 1.00 0.00 N ATOM 230 CZ ARG A 19 9.385 -9.578 1.412 1.00 0.00 C ATOM 231 NH1 ARG A 19 9.169 -10.321 0.335 1.00 0.00 N ATOM 232 NH2 ARG A 19 10.320 -9.935 2.283 1.00 0.00 N ATOM 0 H ARG A 19 6.193 -5.330 1.656 1.00 0.00 H new ATOM 0 HA ARG A 19 4.534 -6.796 1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.492 -8.486 3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.939 -9.115 2.550 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.459 -9.812 0.880 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.595 -8.466 0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.941 -8.169 -0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.478 -6.942 0.843 1.00 0.00 H new ATOM 0 HE ARG A 19 8.858 -7.929 2.456 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.451 -10.049 -0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.721 -11.165 0.178 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.489 -9.365 3.112 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.870 -10.779 2.124 1.00 0.00 H new ATOM 246 N LYS A 20 3.784 -5.644 3.895 1.00 0.00 N ATOM 247 CA LYS A 20 2.900 -5.398 5.029 1.00 0.00 C ATOM 248 C LYS A 20 1.440 -5.595 4.633 1.00 0.00 C ATOM 249 O LYS A 20 1.120 -5.729 3.452 1.00 0.00 O ATOM 250 CB LYS A 20 3.107 -3.979 5.564 1.00 0.00 C ATOM 251 CG LYS A 20 4.171 -3.886 6.645 1.00 0.00 C ATOM 252 CD LYS A 20 3.577 -4.086 8.029 1.00 0.00 C ATOM 253 CE LYS A 20 3.550 -5.556 8.418 1.00 0.00 C ATOM 254 NZ LYS A 20 3.317 -5.740 9.877 1.00 0.00 N ATOM 0 H LYS A 20 4.045 -4.807 3.374 1.00 0.00 H new ATOM 0 HA LYS A 20 3.146 -6.115 5.812 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.383 -3.324 4.737 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.163 -3.608 5.963 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.940 -4.637 6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.659 -2.912 6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.160 -3.526 8.760 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.564 -3.684 8.053 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.766 -6.065 7.858 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.495 -6.023 8.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.306 -6.755 10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.079 -5.276 10.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.403 -5.317 10.139 1.00 0.00 H new ATOM 268 N ALA A 21 0.559 -5.610 5.628 1.00 0.00 N ATOM 269 CA ALA A 21 -0.867 -5.787 5.383 1.00 0.00 C ATOM 270 C ALA A 21 -1.684 -4.723 6.106 1.00 0.00 C ATOM 271 O ALA A 21 -1.521 -4.511 7.308 1.00 0.00 O ATOM 272 CB ALA A 21 -1.307 -7.178 5.814 1.00 0.00 C ATOM 0 H ALA A 21 0.808 -5.502 6.611 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.044 -5.678 4.313 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.374 -7.297 5.626 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.753 -7.927 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.110 -7.309 6.878 1.00 0.00 H new ATOM 278 N PHE A 22 -2.565 -4.056 5.368 1.00 0.00 N ATOM 279 CA PHE A 22 -3.407 -3.012 5.939 1.00 0.00 C ATOM 280 C PHE A 22 -4.883 -3.306 5.689 1.00 0.00 C ATOM 281 O PHE A 22 -5.228 -4.121 4.833 1.00 0.00 O ATOM 282 CB PHE A 22 -3.040 -1.649 5.347 1.00 0.00 C ATOM 283 CG PHE A 22 -1.609 -1.259 5.584 1.00 0.00 C ATOM 284 CD1 PHE A 22 -1.247 -0.564 6.727 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.626 -1.588 4.665 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.069 -0.202 6.947 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.692 -1.229 4.880 1.00 0.00 C ATOM 288 CZ PHE A 22 1.039 -0.537 6.023 1.00 0.00 C ATOM 0 H PHE A 22 -2.714 -4.220 4.372 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.236 -2.991 7.015 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.231 -1.664 4.274 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.692 -0.888 5.776 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.001 -0.302 7.454 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.892 -2.131 3.770 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.338 0.342 7.840 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.449 -1.490 4.155 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.068 -0.258 6.194 1.00 0.00 H new ATOM 298 N SER A 23 -5.750 -2.638 6.443 1.00 0.00 N ATOM 299 CA SER A 23 -7.189 -2.830 6.307 1.00 0.00 C ATOM 300 C SER A 23 -7.771 -1.867 5.276 1.00 0.00 C ATOM 301 O SER A 23 -8.561 -2.262 4.418 1.00 0.00 O ATOM 302 CB SER A 23 -7.882 -2.630 7.657 1.00 0.00 C ATOM 303 OG SER A 23 -7.514 -1.392 8.240 1.00 0.00 O ATOM 0 H SER A 23 -5.481 -1.959 7.155 1.00 0.00 H new ATOM 0 HA SER A 23 -7.363 -3.850 5.965 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.963 -2.666 7.523 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.617 -3.446 8.330 1.00 0.00 H new ATOM 0 HG SER A 23 -7.971 -1.287 9.101 1.00 0.00 H new ATOM 309 N HIS A 24 -7.374 -0.602 5.367 1.00 0.00 N ATOM 310 CA HIS A 24 -7.855 0.418 4.443 1.00 0.00 C ATOM 311 C HIS A 24 -6.842 0.662 3.328 1.00 0.00 C ATOM 312 O HIS A 24 -5.649 0.407 3.493 1.00 0.00 O ATOM 313 CB HIS A 24 -8.133 1.723 5.190 1.00 0.00 C ATOM 314 CG HIS A 24 -8.609 2.832 4.303 1.00 0.00 C ATOM 315 ND1 HIS A 24 -9.618 2.673 3.376 1.00 0.00 N ATOM 316 CD2 HIS A 24 -8.210 4.121 4.205 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.818 3.817 2.746 1.00 0.00 C ATOM 318 NE2 HIS A 24 -8.976 4.712 3.231 1.00 0.00 N ATOM 0 H HIS A 24 -6.721 -0.259 6.071 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.782 0.060 3.996 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.882 1.538 5.960 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.223 2.041 5.699 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.433 4.597 4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.546 3.991 1.967 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.906 5.684 2.931 1.00 0.00 H new ATOM 326 N HIS A 25 -7.326 1.157 2.193 1.00 0.00 N ATOM 327 CA HIS A 25 -6.463 1.435 1.051 1.00 0.00 C ATOM 328 C HIS A 25 -5.468 2.544 1.379 1.00 0.00 C ATOM 329 O HIS A 25 -4.258 2.365 1.246 1.00 0.00 O ATOM 330 CB HIS A 25 -7.302 1.829 -0.165 1.00 0.00 C ATOM 331 CG HIS A 25 -6.487 2.105 -1.391 1.00 0.00 C ATOM 332 ND1 HIS A 25 -6.917 2.926 -2.412 1.00 0.00 N ATOM 333 CD2 HIS A 25 -5.261 1.663 -1.757 1.00 0.00 C ATOM 334 CE1 HIS A 25 -5.991 2.977 -3.353 1.00 0.00 C ATOM 335 NE2 HIS A 25 -4.976 2.219 -2.980 1.00 0.00 N ATOM 0 H HIS A 25 -8.311 1.374 2.040 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.905 0.528 0.819 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -8.010 1.029 -0.382 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.887 2.716 0.079 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.625 0.997 -1.192 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.054 3.542 -4.271 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.119 2.071 -3.514 1.00 0.00 H new ATOM 343 N ALA A 26 -5.987 3.690 1.807 1.00 0.00 N ATOM 344 CA ALA A 26 -5.145 4.827 2.155 1.00 0.00 C ATOM 345 C ALA A 26 -3.993 4.401 3.059 1.00 0.00 C ATOM 346 O ALA A 26 -2.836 4.742 2.810 1.00 0.00 O ATOM 347 CB ALA A 26 -5.973 5.912 2.829 1.00 0.00 C ATOM 0 H ALA A 26 -6.987 3.855 1.921 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.721 5.228 1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.330 6.755 3.083 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.758 6.246 2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.425 5.513 3.737 1.00 0.00 H new ATOM 353 N SER A 27 -4.316 3.654 4.110 1.00 0.00 N ATOM 354 CA SER A 27 -3.309 3.185 5.054 1.00 0.00 C ATOM 355 C SER A 27 -2.068 2.684 4.320 1.00 0.00 C ATOM 356 O SER A 27 -0.954 2.755 4.840 1.00 0.00 O ATOM 357 CB SER A 27 -3.881 2.070 5.931 1.00 0.00 C ATOM 358 OG SER A 27 -4.730 2.597 6.936 1.00 0.00 O ATOM 0 H SER A 27 -5.268 3.361 4.329 1.00 0.00 H new ATOM 0 HA SER A 27 -3.022 4.024 5.687 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.438 1.366 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.066 1.513 6.394 1.00 0.00 H new ATOM 0 HG SER A 27 -5.084 1.864 7.482 1.00 0.00 H new ATOM 364 N LEU A 28 -2.270 2.178 3.109 1.00 0.00 N ATOM 365 CA LEU A 28 -1.169 1.664 2.301 1.00 0.00 C ATOM 366 C LEU A 28 -0.409 2.803 1.629 1.00 0.00 C ATOM 367 O LEU A 28 0.807 2.926 1.777 1.00 0.00 O ATOM 368 CB LEU A 28 -1.696 0.693 1.243 1.00 0.00 C ATOM 369 CG LEU A 28 -0.646 0.066 0.325 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.214 -0.923 1.095 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.313 -0.614 -0.861 1.00 0.00 C ATOM 0 H LEU A 28 -3.186 2.112 2.664 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.483 1.134 2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.232 -0.109 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.422 1.220 0.624 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.001 0.859 -0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.955 -1.359 0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.721 -0.407 1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.416 -1.713 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.551 -1.055 -1.504 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.982 -1.396 -0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.885 0.121 -1.428 1.00 0.00 H new ATOM 383 N THR A 29 -1.135 3.637 0.890 1.00 0.00 N ATOM 384 CA THR A 29 -0.531 4.767 0.196 1.00 0.00 C ATOM 385 C THR A 29 0.168 5.704 1.175 1.00 0.00 C ATOM 386 O THR A 29 1.059 6.462 0.793 1.00 0.00 O ATOM 387 CB THR A 29 -1.581 5.565 -0.599 1.00 0.00 C ATOM 388 OG1 THR A 29 -0.941 6.325 -1.631 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.360 6.497 0.316 1.00 0.00 C ATOM 0 H THR A 29 -2.143 3.550 0.757 1.00 0.00 H new ATOM 0 HA THR A 29 0.203 4.356 -0.497 1.00 0.00 H new ATOM 0 HB THR A 29 -2.278 4.858 -1.049 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.616 6.828 -2.133 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.095 7.050 -0.268 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.870 5.913 1.082 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.674 7.198 0.791 1.00 0.00 H new ATOM 397 N GLN A 30 -0.242 5.646 2.438 1.00 0.00 N ATOM 398 CA GLN A 30 0.346 6.490 3.471 1.00 0.00 C ATOM 399 C GLN A 30 1.610 5.854 4.040 1.00 0.00 C ATOM 400 O GLN A 30 2.638 6.516 4.187 1.00 0.00 O ATOM 401 CB GLN A 30 -0.664 6.738 4.593 1.00 0.00 C ATOM 402 CG GLN A 30 -0.334 7.947 5.453 1.00 0.00 C ATOM 403 CD GLN A 30 -0.557 9.258 4.726 1.00 0.00 C ATOM 404 OE1 GLN A 30 -1.615 9.877 4.846 1.00 0.00 O ATOM 405 NE2 GLN A 30 0.442 9.691 3.965 1.00 0.00 N ATOM 0 H GLN A 30 -0.979 5.024 2.770 1.00 0.00 H new ATOM 0 HA GLN A 30 0.614 7.443 3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.654 6.873 4.156 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.713 5.853 5.228 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.948 7.926 6.353 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.706 7.886 5.775 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.302 9.147 3.894 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.349 10.568 3.452 1.00 0.00 H new ATOM 414 N HIS A 31 1.526 4.567 4.359 1.00 0.00 N ATOM 415 CA HIS A 31 2.664 3.841 4.912 1.00 0.00 C ATOM 416 C HIS A 31 3.858 3.899 3.965 1.00 0.00 C ATOM 417 O HIS A 31 4.986 4.154 4.388 1.00 0.00 O ATOM 418 CB HIS A 31 2.284 2.385 5.183 1.00 0.00 C ATOM 419 CG HIS A 31 3.458 1.454 5.209 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.109 1.096 6.370 1.00 0.00 N ATOM 421 CD2 HIS A 31 4.095 0.806 4.206 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.098 0.269 6.080 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.111 0.077 4.773 1.00 0.00 N ATOM 0 H HIS A 31 0.682 4.005 4.244 1.00 0.00 H new ATOM 0 HA HIS A 31 2.945 4.317 5.852 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.763 2.326 6.138 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.584 2.052 4.417 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.850 0.853 3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.780 -0.175 6.791 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.769 -0.516 4.267 1.00 0.00 H new ATOM 431 N GLN A 32 3.603 3.660 2.682 1.00 0.00 N ATOM 432 CA GLN A 32 4.657 3.685 1.676 1.00 0.00 C ATOM 433 C GLN A 32 5.679 4.775 1.984 1.00 0.00 C ATOM 434 O GLN A 32 6.857 4.647 1.651 1.00 0.00 O ATOM 435 CB GLN A 32 4.060 3.907 0.286 1.00 0.00 C ATOM 436 CG GLN A 32 3.336 2.691 -0.267 1.00 0.00 C ATOM 437 CD GLN A 32 3.189 2.734 -1.775 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.152 3.808 -2.377 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.105 1.563 -2.396 1.00 0.00 N ATOM 0 H GLN A 32 2.675 3.447 2.316 1.00 0.00 H new ATOM 0 HA GLN A 32 5.165 2.721 1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.365 4.745 0.328 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.857 4.189 -0.402 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.880 1.790 0.015 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.348 2.623 0.189 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.140 0.697 -1.858 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.006 1.530 -3.411 1.00 0.00 H new ATOM 448 N ARG A 33 5.219 5.847 2.621 1.00 0.00 N ATOM 449 CA ARG A 33 6.092 6.960 2.973 1.00 0.00 C ATOM 450 C ARG A 33 7.366 6.460 3.647 1.00 0.00 C ATOM 451 O ARG A 33 8.475 6.789 3.225 1.00 0.00 O ATOM 452 CB ARG A 33 5.363 7.936 3.898 1.00 0.00 C ATOM 453 CG ARG A 33 4.508 8.953 3.159 1.00 0.00 C ATOM 454 CD ARG A 33 3.920 9.982 4.110 1.00 0.00 C ATOM 455 NE ARG A 33 3.538 11.211 3.419 1.00 0.00 N ATOM 456 CZ ARG A 33 4.383 12.204 3.164 1.00 0.00 C ATOM 457 NH1 ARG A 33 5.651 12.112 3.541 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.961 13.290 2.531 1.00 0.00 N ATOM 0 H ARG A 33 4.246 5.968 2.904 1.00 0.00 H new ATOM 0 HA ARG A 33 6.366 7.477 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.730 7.371 4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.097 8.465 4.506 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.111 9.457 2.404 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.703 8.440 2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.047 9.559 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.648 10.215 4.888 1.00 0.00 H new ATOM 0 HE ARG A 33 2.569 11.312 3.116 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.979 11.278 4.028 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.298 12.875 3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.986 13.364 2.239 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.611 14.052 2.336 1.00 0.00 H new ATOM 472 N VAL A 34 7.200 5.662 4.697 1.00 0.00 N ATOM 473 CA VAL A 34 8.336 5.115 5.429 1.00 0.00 C ATOM 474 C VAL A 34 9.465 4.725 4.481 1.00 0.00 C ATOM 475 O VAL A 34 10.636 4.715 4.863 1.00 0.00 O ATOM 476 CB VAL A 34 7.929 3.883 6.259 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.987 4.285 7.384 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.291 2.829 5.368 1.00 0.00 C ATOM 0 H VAL A 34 6.289 5.380 5.060 1.00 0.00 H new ATOM 0 HA VAL A 34 8.685 5.898 6.102 1.00 0.00 H new ATOM 0 HB VAL A 34 8.826 3.454 6.705 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.710 3.402 7.960 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.485 5.002 8.037 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.090 4.739 6.963 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.009 1.965 5.970 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.403 3.244 4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.003 2.521 4.602 1.00 0.00 H new ATOM 488 N HIS A 35 9.106 4.406 3.242 1.00 0.00 N ATOM 489 CA HIS A 35 10.089 4.016 2.237 1.00 0.00 C ATOM 490 C HIS A 35 10.376 5.170 1.282 1.00 0.00 C ATOM 491 O HIS A 35 9.467 5.895 0.878 1.00 0.00 O ATOM 492 CB HIS A 35 9.593 2.800 1.453 1.00 0.00 C ATOM 493 CG HIS A 35 9.019 1.722 2.319 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.737 1.092 3.314 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.786 1.164 2.337 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.972 0.192 3.904 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.782 0.216 3.331 1.00 0.00 N ATOM 0 H HIS A 35 8.142 4.410 2.909 1.00 0.00 H new ATOM 0 HA HIS A 35 11.014 3.755 2.751 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.835 3.123 0.739 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.421 2.388 0.875 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.708 1.290 3.556 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.959 1.417 1.690 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.269 -0.454 4.717 1.00 0.00 H new