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 K(o=-0.61,f=-1.4) USER MOD Set 1.2: A 25 HIS : no HD1:sc= -0.605 K(o=-0.61,f=-1.4) USER MOD Set 2.1: A 15 CYS SG : rot 21:sc= -0.143 USER MOD Set 2.2: A 18 CYS SG : rot -39:sc= -1.13 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.93 K(o=-4.9,f=-8.5) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.741 K(o=-4.9,f=-7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0655 (180deg=-0.328) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.757 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 32 GLN : amide:sc= -0.653 K(o=-0.65,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.890 -4.900 0.229 1.00 0.00 N ATOM 139 CA TYR A 13 -3.802 -3.930 0.213 1.00 0.00 C ATOM 140 C TYR A 13 -2.572 -4.478 0.930 1.00 0.00 C ATOM 141 O TYR A 13 -2.667 -4.987 2.047 1.00 0.00 O ATOM 142 CB TYR A 13 -4.247 -2.622 0.870 1.00 0.00 C ATOM 143 CG TYR A 13 -5.598 -2.136 0.396 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.724 -1.408 -0.780 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.750 -2.407 1.125 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.956 -0.961 -1.216 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.987 -1.965 0.695 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.085 -1.243 -0.475 1.00 0.00 C ATOM 149 OH TYR A 13 -9.314 -0.801 -0.907 1.00 0.00 O ATOM 0 HA TYR A 13 -3.538 -3.736 -0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.279 -2.760 1.951 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.502 -1.852 0.669 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.843 -1.187 -1.364 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.677 -2.972 2.042 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.035 -0.394 -2.132 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.873 -2.184 1.273 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.005 -1.084 -0.273 1.00 0.00 H new ATOM 159 N GLU A 14 -1.418 -4.370 0.279 1.00 0.00 N ATOM 160 CA GLU A 14 -0.169 -4.856 0.853 1.00 0.00 C ATOM 161 C GLU A 14 1.023 -4.085 0.294 1.00 0.00 C ATOM 162 O GLU A 14 1.010 -3.648 -0.857 1.00 0.00 O ATOM 163 CB GLU A 14 0.000 -6.351 0.574 1.00 0.00 C ATOM 164 CG GLU A 14 1.164 -6.982 1.320 1.00 0.00 C ATOM 165 CD GLU A 14 1.121 -8.497 1.293 1.00 0.00 C ATOM 166 OE1 GLU A 14 0.926 -9.067 0.199 1.00 0.00 O ATOM 167 OE2 GLU A 14 1.282 -9.114 2.367 1.00 0.00 O ATOM 0 H GLU A 14 -1.322 -3.950 -0.646 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.209 -4.698 1.931 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.919 -6.869 0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.143 -6.498 -0.497 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.101 -6.641 0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.155 -6.640 2.355 1.00 0.00 H new ATOM 174 N CYS A 15 2.053 -3.921 1.117 1.00 0.00 N ATOM 175 CA CYS A 15 3.254 -3.202 0.708 1.00 0.00 C ATOM 176 C CYS A 15 4.076 -4.032 -0.274 1.00 0.00 C ATOM 177 O CYS A 15 3.759 -5.192 -0.540 1.00 0.00 O ATOM 178 CB CYS A 15 4.103 -2.847 1.930 1.00 0.00 C ATOM 179 SG CYS A 15 5.155 -1.378 1.702 1.00 0.00 S ATOM 0 H CYS A 15 2.080 -4.277 2.073 1.00 0.00 H new ATOM 0 HA CYS A 15 2.946 -2.283 0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.443 -2.680 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.736 -3.699 2.180 1.00 0.00 H new ATOM 0 HG CYS A 15 4.688 -0.657 0.726 1.00 0.00 H new ATOM 184 N ASP A 16 5.133 -3.430 -0.808 1.00 0.00 N ATOM 185 CA ASP A 16 6.003 -4.113 -1.759 1.00 0.00 C ATOM 186 C ASP A 16 7.391 -4.332 -1.166 1.00 0.00 C ATOM 187 O ASP A 16 8.076 -5.298 -1.502 1.00 0.00 O ATOM 188 CB ASP A 16 6.109 -3.308 -3.055 1.00 0.00 C ATOM 189 CG ASP A 16 7.001 -2.091 -2.908 1.00 0.00 C ATOM 190 OD1 ASP A 16 6.689 -1.226 -2.063 1.00 0.00 O ATOM 191 OD2 ASP A 16 8.009 -2.002 -3.639 1.00 0.00 O ATOM 0 H ASP A 16 5.408 -2.470 -0.599 1.00 0.00 H new ATOM 0 HA ASP A 16 5.565 -5.086 -1.980 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.500 -3.948 -3.846 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.113 -2.990 -3.365 1.00 0.00 H new ATOM 196 N VAL A 17 7.800 -3.428 -0.282 1.00 0.00 N ATOM 197 CA VAL A 17 9.107 -3.522 0.359 1.00 0.00 C ATOM 198 C VAL A 17 9.066 -4.465 1.556 1.00 0.00 C ATOM 199 O VAL A 17 9.885 -5.376 1.671 1.00 0.00 O ATOM 200 CB VAL A 17 9.605 -2.140 0.824 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.916 -2.273 1.583 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.759 -1.202 -0.364 1.00 0.00 C ATOM 0 H VAL A 17 7.246 -2.622 0.007 1.00 0.00 H new ATOM 0 HA VAL A 17 9.797 -3.917 -0.387 1.00 0.00 H new ATOM 0 HB VAL A 17 8.864 -1.714 1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.252 -1.287 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.768 -2.908 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.669 -2.720 0.933 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.111 -0.231 -0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.480 -1.620 -1.067 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.796 -1.082 -0.860 1.00 0.00 H new ATOM 212 N CYS A 18 8.105 -4.240 2.446 1.00 0.00 N ATOM 213 CA CYS A 18 7.956 -5.068 3.636 1.00 0.00 C ATOM 214 C CYS A 18 6.710 -5.944 3.536 1.00 0.00 C ATOM 215 O CYS A 18 6.387 -6.690 4.461 1.00 0.00 O ATOM 216 CB CYS A 18 7.876 -4.191 4.888 1.00 0.00 C ATOM 217 SG CYS A 18 6.440 -3.071 4.921 1.00 0.00 S ATOM 0 H CYS A 18 7.418 -3.491 2.365 1.00 0.00 H new ATOM 0 HA CYS A 18 8.830 -5.715 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.842 -4.834 5.767 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.788 -3.598 4.962 1.00 0.00 H new ATOM 0 HG CYS A 18 6.232 -2.597 3.728 1.00 0.00 H new ATOM 222 N ARG A 19 6.015 -5.848 2.407 1.00 0.00 N ATOM 223 CA ARG A 19 4.805 -6.630 2.186 1.00 0.00 C ATOM 224 C ARG A 19 3.936 -6.654 3.440 1.00 0.00 C ATOM 225 O ARG A 19 3.412 -7.699 3.826 1.00 0.00 O ATOM 226 CB ARG A 19 5.164 -8.059 1.775 1.00 0.00 C ATOM 227 CG ARG A 19 5.305 -8.243 0.272 1.00 0.00 C ATOM 228 CD ARG A 19 6.723 -7.955 -0.193 1.00 0.00 C ATOM 229 NE ARG A 19 7.631 -9.059 0.103 1.00 0.00 N ATOM 230 CZ ARG A 19 8.756 -9.286 -0.567 1.00 0.00 C ATOM 231 NH1 ARG A 19 9.109 -8.488 -1.566 1.00 0.00 N ATOM 232 NH2 ARG A 19 9.531 -10.312 -0.238 1.00 0.00 N ATOM 0 H ARG A 19 6.269 -5.236 1.631 1.00 0.00 H new ATOM 0 HA ARG A 19 4.240 -6.158 1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.100 -8.342 2.257 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.396 -8.738 2.145 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.032 -9.263 0.002 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.610 -7.580 -0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.721 -7.765 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.086 -7.048 0.290 1.00 0.00 H new ATOM 0 HE ARG A 19 7.389 -9.691 0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.516 -7.698 -1.821 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.973 -8.664 -2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.263 -10.928 0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.394 -10.485 -0.753 1.00 0.00 H new ATOM 246 N LYS A 20 3.788 -5.495 4.073 1.00 0.00 N ATOM 247 CA LYS A 20 2.982 -5.380 5.283 1.00 0.00 C ATOM 248 C LYS A 20 1.501 -5.256 4.941 1.00 0.00 C ATOM 249 O LYS A 20 1.133 -4.618 3.955 1.00 0.00 O ATOM 250 CB LYS A 20 3.429 -4.170 6.106 1.00 0.00 C ATOM 251 CG LYS A 20 2.790 -4.100 7.482 1.00 0.00 C ATOM 252 CD LYS A 20 3.285 -2.897 8.266 1.00 0.00 C ATOM 253 CE LYS A 20 4.759 -3.029 8.620 1.00 0.00 C ATOM 254 NZ LYS A 20 5.014 -4.202 9.501 1.00 0.00 N ATOM 0 H LYS A 20 4.216 -4.621 3.768 1.00 0.00 H new ATOM 0 HA LYS A 20 3.126 -6.286 5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.513 -4.199 6.219 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.190 -3.259 5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.706 -4.047 7.379 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.013 -5.013 8.035 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.130 -1.991 7.680 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.699 -2.790 9.179 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.345 -3.127 7.706 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.096 -2.120 9.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.954 -4.111 9.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.289 -4.241 10.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.978 -5.075 8.936 1.00 0.00 H new ATOM 268 N ALA A 21 0.655 -5.870 5.762 1.00 0.00 N ATOM 269 CA ALA A 21 -0.786 -5.825 5.548 1.00 0.00 C ATOM 270 C ALA A 21 -1.401 -4.596 6.210 1.00 0.00 C ATOM 271 O ALA A 21 -1.004 -4.206 7.308 1.00 0.00 O ATOM 272 CB ALA A 21 -1.438 -7.094 6.077 1.00 0.00 C ATOM 0 H ALA A 21 0.943 -6.405 6.582 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.967 -5.757 4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.514 -7.047 5.911 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.028 -7.959 5.555 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.240 -7.187 7.145 1.00 0.00 H new ATOM 278 N PHE A 22 -2.372 -3.990 5.535 1.00 0.00 N ATOM 279 CA PHE A 22 -3.041 -2.804 6.057 1.00 0.00 C ATOM 280 C PHE A 22 -4.556 -2.930 5.922 1.00 0.00 C ATOM 281 O PHE A 22 -5.308 -2.438 6.763 1.00 0.00 O ATOM 282 CB PHE A 22 -2.554 -1.553 5.322 1.00 0.00 C ATOM 283 CG PHE A 22 -1.066 -1.359 5.389 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.225 -2.046 4.529 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.509 -0.490 6.314 1.00 0.00 C ATOM 286 CE1 PHE A 22 1.144 -1.870 4.588 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.860 -0.310 6.377 1.00 0.00 C ATOM 288 CZ PHE A 22 1.688 -1.001 5.514 1.00 0.00 C ATOM 0 H PHE A 22 -2.713 -4.301 4.625 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.795 -2.714 7.115 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.858 -1.614 4.277 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.046 -0.678 5.746 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.645 -2.727 3.804 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.151 0.052 6.992 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.788 -2.411 3.911 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.282 0.371 7.101 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.758 -0.862 5.563 1.00 0.00 H new ATOM 298 N SER A 23 -4.995 -3.592 4.856 1.00 0.00 N ATOM 299 CA SER A 23 -6.420 -3.779 4.607 1.00 0.00 C ATOM 300 C SER A 23 -7.130 -2.435 4.477 1.00 0.00 C ATOM 301 O SER A 23 -8.303 -2.303 4.827 1.00 0.00 O ATOM 302 CB SER A 23 -7.053 -4.596 5.735 1.00 0.00 C ATOM 303 OG SER A 23 -6.928 -5.987 5.490 1.00 0.00 O ATOM 0 H SER A 23 -4.385 -4.007 4.152 1.00 0.00 H new ATOM 0 HA SER A 23 -6.532 -4.321 3.668 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.575 -4.346 6.682 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.107 -4.334 5.831 1.00 0.00 H new ATOM 0 HG SER A 23 -7.339 -6.487 6.226 1.00 0.00 H new ATOM 309 N HIS A 24 -6.410 -1.440 3.970 1.00 0.00 N ATOM 310 CA HIS A 24 -6.971 -0.105 3.792 1.00 0.00 C ATOM 311 C HIS A 24 -6.088 0.738 2.876 1.00 0.00 C ATOM 312 O HIS A 24 -4.980 1.125 3.249 1.00 0.00 O ATOM 313 CB HIS A 24 -7.130 0.589 5.146 1.00 0.00 C ATOM 314 CG HIS A 24 -8.269 1.560 5.191 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.575 2.411 4.150 1.00 0.00 N ATOM 316 CD2 HIS A 24 -9.181 1.810 6.159 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.624 3.144 4.477 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.011 2.799 5.691 1.00 0.00 N ATOM 0 H HIS A 24 -5.438 -1.532 3.675 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.952 -0.209 3.328 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.277 -0.167 5.917 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.206 1.114 5.387 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.244 1.322 7.121 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.086 3.897 3.857 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.799 3.202 6.199 1.00 0.00 H new ATOM 326 N HIS A 25 -6.585 1.017 1.676 1.00 0.00 N ATOM 327 CA HIS A 25 -5.841 1.813 0.706 1.00 0.00 C ATOM 328 C HIS A 25 -5.191 3.019 1.378 1.00 0.00 C ATOM 329 O HIS A 25 -4.022 3.318 1.139 1.00 0.00 O ATOM 330 CB HIS A 25 -6.766 2.279 -0.419 1.00 0.00 C ATOM 331 CG HIS A 25 -7.719 3.357 -0.004 1.00 0.00 C ATOM 332 ND1 HIS A 25 -8.754 3.147 0.882 1.00 0.00 N ATOM 333 CD2 HIS A 25 -7.788 4.662 -0.357 1.00 0.00 C ATOM 334 CE1 HIS A 25 -9.420 4.274 1.055 1.00 0.00 C ATOM 335 NE2 HIS A 25 -8.853 5.210 0.314 1.00 0.00 N ATOM 0 H HIS A 25 -7.500 0.704 1.351 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.055 1.186 0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.160 2.641 -1.250 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.335 1.425 -0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.128 5.176 -1.040 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -10.281 4.408 1.693 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -9.157 6.182 0.251 1.00 0.00 H new ATOM 343 N ALA A 26 -5.957 3.706 2.219 1.00 0.00 N ATOM 344 CA ALA A 26 -5.454 4.878 2.926 1.00 0.00 C ATOM 345 C ALA A 26 -4.317 4.503 3.870 1.00 0.00 C ATOM 346 O ALA A 26 -3.407 5.298 4.107 1.00 0.00 O ATOM 347 CB ALA A 26 -6.580 5.554 3.694 1.00 0.00 C ATOM 0 H ALA A 26 -6.928 3.472 2.427 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.062 5.577 2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.190 6.427 4.217 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.359 5.865 2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.998 4.854 4.418 1.00 0.00 H new ATOM 353 N SER A 27 -4.376 3.289 4.408 1.00 0.00 N ATOM 354 CA SER A 27 -3.353 2.811 5.330 1.00 0.00 C ATOM 355 C SER A 27 -2.060 2.486 4.587 1.00 0.00 C ATOM 356 O SER A 27 -0.965 2.617 5.136 1.00 0.00 O ATOM 357 CB SER A 27 -3.849 1.572 6.078 1.00 0.00 C ATOM 358 OG SER A 27 -4.874 1.909 6.998 1.00 0.00 O ATOM 0 H SER A 27 -5.122 2.619 4.221 1.00 0.00 H new ATOM 0 HA SER A 27 -3.149 3.604 6.049 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.223 0.838 5.364 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.018 1.106 6.608 1.00 0.00 H new ATOM 0 HG SER A 27 -5.176 1.100 7.462 1.00 0.00 H new ATOM 364 N LEU A 28 -2.195 2.062 3.336 1.00 0.00 N ATOM 365 CA LEU A 28 -1.039 1.718 2.516 1.00 0.00 C ATOM 366 C LEU A 28 -0.438 2.963 1.872 1.00 0.00 C ATOM 367 O LEU A 28 0.779 3.151 1.876 1.00 0.00 O ATOM 368 CB LEU A 28 -1.438 0.713 1.433 1.00 0.00 C ATOM 369 CG LEU A 28 -0.311 0.226 0.521 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.705 -0.582 1.313 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.873 -0.599 -0.627 1.00 0.00 C ATOM 0 H LEU A 28 -3.094 1.948 2.867 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.287 1.267 3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.886 -0.154 1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.211 1.166 0.812 1.00 0.00 H new ATOM 0 HG LEU A 28 0.194 1.097 0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.499 -0.920 0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.131 0.040 2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.214 -1.446 1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.057 -0.937 -1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.404 -1.463 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.562 0.012 -1.211 1.00 0.00 H new ATOM 383 N THR A 29 -1.299 3.814 1.322 1.00 0.00 N ATOM 384 CA THR A 29 -0.853 5.042 0.677 1.00 0.00 C ATOM 385 C THR A 29 0.001 5.880 1.620 1.00 0.00 C ATOM 386 O THR A 29 0.940 6.550 1.191 1.00 0.00 O ATOM 387 CB THR A 29 -2.047 5.888 0.194 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.649 6.713 -0.906 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.583 6.759 1.320 1.00 0.00 C ATOM 0 H THR A 29 -2.309 3.675 1.311 1.00 0.00 H new ATOM 0 HA THR A 29 -0.254 4.747 -0.184 1.00 0.00 H new ATOM 0 HB THR A 29 -2.838 5.211 -0.128 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.414 7.246 -1.208 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.425 7.347 0.956 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.912 6.126 2.144 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.796 7.429 1.668 1.00 0.00 H new ATOM 397 N GLN A 30 -0.330 5.838 2.907 1.00 0.00 N ATOM 398 CA GLN A 30 0.408 6.595 3.911 1.00 0.00 C ATOM 399 C GLN A 30 1.713 5.892 4.272 1.00 0.00 C ATOM 400 O GLN A 30 2.790 6.484 4.199 1.00 0.00 O ATOM 401 CB GLN A 30 -0.446 6.787 5.165 1.00 0.00 C ATOM 402 CG GLN A 30 -1.369 7.992 5.094 1.00 0.00 C ATOM 403 CD GLN A 30 -2.133 8.219 6.384 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.079 7.401 7.303 1.00 0.00 O ATOM 405 NE2 GLN A 30 -2.851 9.333 6.458 1.00 0.00 N ATOM 0 H GLN A 30 -1.104 5.288 3.279 1.00 0.00 H new ATOM 0 HA GLN A 30 0.647 7.572 3.490 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.044 5.891 5.328 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.210 6.893 6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.782 8.881 4.862 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.077 7.855 4.276 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.867 9.983 5.672 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.387 9.539 7.301 1.00 0.00 H new ATOM 414 N HIS A 31 1.609 4.625 4.661 1.00 0.00 N ATOM 415 CA HIS A 31 2.781 3.841 5.033 1.00 0.00 C ATOM 416 C HIS A 31 3.842 3.897 3.939 1.00 0.00 C ATOM 417 O HIS A 31 5.005 4.201 4.205 1.00 0.00 O ATOM 418 CB HIS A 31 2.385 2.389 5.302 1.00 0.00 C ATOM 419 CG HIS A 31 3.541 1.437 5.268 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.337 1.180 6.364 1.00 0.00 N ATOM 421 CD2 HIS A 31 4.032 0.677 4.261 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.269 0.305 6.033 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.106 -0.018 4.762 1.00 0.00 N ATOM 0 H HIS A 31 0.725 4.120 4.727 1.00 0.00 H new ATOM 0 HA HIS A 31 3.200 4.270 5.943 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.903 2.327 6.278 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.648 2.079 4.562 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.651 0.626 3.252 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.035 -0.081 6.690 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.683 -0.676 4.238 1.00 0.00 H new ATOM 431 N GLN A 32 3.434 3.602 2.709 1.00 0.00 N ATOM 432 CA GLN A 32 4.350 3.618 1.575 1.00 0.00 C ATOM 433 C GLN A 32 5.335 4.778 1.687 1.00 0.00 C ATOM 434 O GLN A 32 6.448 4.712 1.166 1.00 0.00 O ATOM 435 CB GLN A 32 3.571 3.721 0.263 1.00 0.00 C ATOM 436 CG GLN A 32 3.181 2.372 -0.320 1.00 0.00 C ATOM 437 CD GLN A 32 4.356 1.644 -0.942 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.446 1.597 -0.370 1.00 0.00 O ATOM 439 NE2 GLN A 32 4.141 1.069 -2.120 1.00 0.00 N ATOM 0 H GLN A 32 2.475 3.349 2.472 1.00 0.00 H new ATOM 0 HA GLN A 32 4.913 2.684 1.583 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.669 4.310 0.431 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.174 4.262 -0.466 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.749 1.752 0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.407 2.516 -1.074 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.222 1.133 -2.558 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.895 0.564 -2.586 1.00 0.00 H new ATOM 448 N ARG A 33 4.917 5.838 2.371 1.00 0.00 N ATOM 449 CA ARG A 33 5.762 7.013 2.550 1.00 0.00 C ATOM 450 C ARG A 33 7.112 6.626 3.145 1.00 0.00 C ATOM 451 O ARG A 33 8.161 7.058 2.665 1.00 0.00 O ATOM 452 CB ARG A 33 5.068 8.033 3.454 1.00 0.00 C ATOM 453 CG ARG A 33 3.772 8.578 2.875 1.00 0.00 C ATOM 454 CD ARG A 33 4.016 9.821 2.034 1.00 0.00 C ATOM 455 NE ARG A 33 4.438 9.489 0.676 1.00 0.00 N ATOM 456 CZ ARG A 33 4.531 10.381 -0.303 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.234 11.654 -0.076 1.00 0.00 N ATOM 458 NH2 ARG A 33 4.922 10.002 -1.513 1.00 0.00 N ATOM 0 H ARG A 33 3.999 5.907 2.810 1.00 0.00 H new ATOM 0 HA ARG A 33 5.931 7.461 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.859 7.569 4.418 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.750 8.863 3.641 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.295 7.812 2.264 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.082 8.815 3.685 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.104 10.417 1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.779 10.437 2.510 1.00 0.00 H new ATOM 0 HE ARG A 33 4.674 8.519 0.468 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.933 11.950 0.853 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.306 12.337 -0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.152 9.024 -1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.993 10.688 -2.264 1.00 0.00 H new ATOM 472 N VAL A 34 7.079 5.809 4.193 1.00 0.00 N ATOM 473 CA VAL A 34 8.300 5.363 4.854 1.00 0.00 C ATOM 474 C VAL A 34 9.286 4.777 3.849 1.00 0.00 C ATOM 475 O VAL A 34 10.477 4.651 4.133 1.00 0.00 O ATOM 476 CB VAL A 34 8.000 4.310 5.936 1.00 0.00 C ATOM 477 CG1 VAL A 34 7.139 4.907 7.039 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.325 3.092 5.322 1.00 0.00 C ATOM 0 H VAL A 34 6.220 5.442 4.603 1.00 0.00 H new ATOM 0 HA VAL A 34 8.744 6.240 5.325 1.00 0.00 H new ATOM 0 HB VAL A 34 8.944 3.990 6.378 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.937 4.148 7.795 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.664 5.745 7.498 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.197 5.257 6.616 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.120 2.358 6.101 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.389 3.393 4.852 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.982 2.651 4.572 1.00 0.00 H new ATOM 488 N HIS A 35 8.781 4.420 2.672 1.00 0.00 N ATOM 489 CA HIS A 35 9.617 3.847 1.624 1.00 0.00 C ATOM 490 C HIS A 35 9.836 4.850 0.495 1.00 0.00 C ATOM 491 O HIS A 35 9.166 4.795 -0.536 1.00 0.00 O ATOM 492 CB HIS A 35 8.979 2.572 1.072 1.00 0.00 C ATOM 493 CG HIS A 35 8.680 1.549 2.123 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.597 1.159 3.076 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.557 0.834 2.370 1.00 0.00 C ATOM 496 CE1 HIS A 35 9.052 0.248 3.862 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.814 0.033 3.455 1.00 0.00 N ATOM 0 H HIS A 35 7.797 4.518 2.421 1.00 0.00 H new ATOM 0 HA HIS A 35 10.585 3.600 2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.055 2.832 0.556 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.646 2.134 0.329 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.548 1.518 3.161 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.631 0.884 1.816 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.536 -0.238 4.696 1.00 0.00 H new