USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 188 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 -154:sc= 0.248 USER MOD Set 1.2: A 33 HIS : no HD1:sc= -0.947 K(o=-0.7,f=-3.2) USER MOD Set 2.1: A 13 CYS SG : rot 150:sc= 0.101 USER MOD Set 2.2: A 16 CYS SG : rot -60:sc= -0.608 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.883 K(o=-4.5,f=-11!) USER MOD Set 2.4: A 30 GLN :FLIP amide:sc= -3.09! C(o=-8.6!,f=-4.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -4.61! C(o=-4.6!,f=-8.1!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.114 -11.733 -2.266 1.00 0.00 N ATOM 82 CA LYS A 9 4.895 -10.506 -2.372 1.00 0.00 C ATOM 83 C LYS A 9 5.364 -10.039 -0.998 1.00 0.00 C ATOM 84 O LYS A 9 4.617 -10.062 -0.019 1.00 0.00 O ATOM 85 CB LYS A 9 4.068 -9.406 -3.041 1.00 0.00 C ATOM 86 CG LYS A 9 4.207 -9.375 -4.553 1.00 0.00 C ATOM 87 CD LYS A 9 3.530 -10.571 -5.200 1.00 0.00 C ATOM 88 CE LYS A 9 2.030 -10.357 -5.335 1.00 0.00 C ATOM 89 NZ LYS A 9 1.345 -11.560 -5.885 1.00 0.00 N ATOM 0 HA LYS A 9 5.772 -10.716 -2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.018 -9.545 -2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.370 -8.440 -2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.770 -8.455 -4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.263 -9.364 -4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.963 -10.747 -6.184 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.719 -11.464 -4.604 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.609 -10.113 -4.360 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.842 -9.503 -5.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.325 -11.374 -5.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.729 -11.778 -6.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.503 -12.369 -5.251 1.00 0.00 H new ATOM 103 N PRO A 10 6.631 -9.604 -0.920 1.00 0.00 N ATOM 104 CA PRO A 10 7.226 -9.122 0.330 1.00 0.00 C ATOM 105 C PRO A 10 6.637 -7.788 0.775 1.00 0.00 C ATOM 106 O PRO A 10 6.905 -7.318 1.882 1.00 0.00 O ATOM 107 CB PRO A 10 8.707 -8.961 -0.022 1.00 0.00 C ATOM 108 CG PRO A 10 8.725 -8.747 -1.497 1.00 0.00 C ATOM 109 CD PRO A 10 7.578 -9.549 -2.046 1.00 0.00 C ATOM 0 HA PRO A 10 7.042 -9.805 1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.150 -8.116 0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.279 -9.846 0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.613 -7.690 -1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.671 -9.075 -1.927 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.136 -9.071 -2.920 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.895 -10.545 -2.354 1.00 0.00 H new ATOM 117 N PHE A 11 5.835 -7.181 -0.093 1.00 0.00 N ATOM 118 CA PHE A 11 5.208 -5.900 0.212 1.00 0.00 C ATOM 119 C PHE A 11 3.687 -6.013 0.163 1.00 0.00 C ATOM 120 O PHE A 11 3.116 -6.418 -0.849 1.00 0.00 O ATOM 121 CB PHE A 11 5.683 -4.829 -0.772 1.00 0.00 C ATOM 122 CG PHE A 11 7.141 -4.497 -0.639 1.00 0.00 C ATOM 123 CD1 PHE A 11 7.565 -3.524 0.252 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.089 -5.158 -1.403 1.00 0.00 C ATOM 125 CE1 PHE A 11 8.907 -3.216 0.376 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.432 -4.855 -1.284 1.00 0.00 C ATOM 127 CZ PHE A 11 9.842 -3.883 -0.392 1.00 0.00 C ATOM 0 H PHE A 11 5.604 -7.555 -1.013 1.00 0.00 H new ATOM 0 HA PHE A 11 5.501 -5.612 1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.487 -5.169 -1.789 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.097 -3.922 -0.621 1.00 0.00 H new ATOM 0 HD1 PHE A 11 6.839 -3.000 0.856 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.774 -5.920 -2.101 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.224 -2.454 1.073 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.160 -5.377 -1.887 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.891 -3.645 -0.295 1.00 0.00 H new ATOM 137 N GLY A 12 3.037 -5.653 1.265 1.00 0.00 N ATOM 138 CA GLY A 12 1.588 -5.721 1.328 1.00 0.00 C ATOM 139 C GLY A 12 0.971 -4.451 1.878 1.00 0.00 C ATOM 140 O GLY A 12 1.497 -3.853 2.817 1.00 0.00 O ATOM 0 H GLY A 12 3.487 -5.315 2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.193 -5.911 0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.294 -6.564 1.953 1.00 0.00 H new ATOM 144 N CYS A 13 -0.147 -4.037 1.293 1.00 0.00 N ATOM 145 CA CYS A 13 -0.837 -2.828 1.728 1.00 0.00 C ATOM 146 C CYS A 13 -1.391 -2.997 3.140 1.00 0.00 C ATOM 147 O CYS A 13 -1.488 -4.112 3.651 1.00 0.00 O ATOM 148 CB CYS A 13 -1.971 -2.487 0.760 1.00 0.00 C ATOM 149 SG CYS A 13 -2.691 -0.832 1.012 1.00 0.00 S ATOM 0 H CYS A 13 -0.596 -4.521 0.515 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.117 -2.010 1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.596 -2.557 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.759 -3.234 0.862 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.129 -0.372 -0.122 1.00 0.00 H new ATOM 154 N SER A 14 -1.754 -1.880 3.764 1.00 0.00 N ATOM 155 CA SER A 14 -2.295 -1.903 5.118 1.00 0.00 C ATOM 156 C SER A 14 -3.806 -1.695 5.102 1.00 0.00 C ATOM 157 O SER A 14 -4.537 -2.313 5.876 1.00 0.00 O ATOM 158 CB SER A 14 -1.629 -0.825 5.974 1.00 0.00 C ATOM 159 OG SER A 14 -2.158 -0.819 7.289 1.00 0.00 O ATOM 0 H SER A 14 -1.683 -0.949 3.354 1.00 0.00 H new ATOM 0 HA SER A 14 -2.085 -2.881 5.551 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.554 -0.999 6.012 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.778 0.152 5.514 1.00 0.00 H new ATOM 0 HG SER A 14 -1.715 -0.122 7.817 1.00 0.00 H new ATOM 165 N CYS A 15 -4.267 -0.819 4.216 1.00 0.00 N ATOM 166 CA CYS A 15 -5.691 -0.527 4.099 1.00 0.00 C ATOM 167 C CYS A 15 -6.428 -1.677 3.419 1.00 0.00 C ATOM 168 O CYS A 15 -7.528 -2.051 3.828 1.00 0.00 O ATOM 169 CB CYS A 15 -5.905 0.767 3.312 1.00 0.00 C ATOM 170 SG CYS A 15 -7.541 1.503 3.531 1.00 0.00 S ATOM 0 H CYS A 15 -3.675 -0.299 3.568 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.095 -0.404 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.149 1.492 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.748 0.565 2.252 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.839 2.217 2.486 1.00 0.00 H new ATOM 176 N CYS A 16 -5.816 -2.233 2.379 1.00 0.00 N ATOM 177 CA CYS A 16 -6.413 -3.338 1.641 1.00 0.00 C ATOM 178 C CYS A 16 -5.616 -4.623 1.845 1.00 0.00 C ATOM 179 O CYS A 16 -4.664 -4.657 2.625 1.00 0.00 O ATOM 180 CB CYS A 16 -6.487 -3.003 0.150 1.00 0.00 C ATOM 181 SG CYS A 16 -4.864 -2.894 -0.669 1.00 0.00 S ATOM 0 H CYS A 16 -4.906 -1.935 2.028 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.422 -3.493 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.085 -3.763 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.008 -2.054 0.027 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.155 -1.962 -0.105 1.00 0.00 H new ATOM 186 N GLU A 17 -6.011 -5.678 1.138 1.00 0.00 N ATOM 187 CA GLU A 17 -5.333 -6.964 1.243 1.00 0.00 C ATOM 188 C GLU A 17 -4.520 -7.255 -0.015 1.00 0.00 C ATOM 189 O GLU A 17 -4.317 -8.412 -0.384 1.00 0.00 O ATOM 190 CB GLU A 17 -6.350 -8.084 1.476 1.00 0.00 C ATOM 191 CG GLU A 17 -7.343 -8.251 0.338 1.00 0.00 C ATOM 192 CD GLU A 17 -8.103 -9.560 0.414 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.694 -9.842 1.478 1.00 0.00 O ATOM 194 OE2 GLU A 17 -8.107 -10.304 -0.589 1.00 0.00 O ATOM 0 H GLU A 17 -6.796 -5.667 0.487 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.652 -6.918 2.093 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.816 -9.023 1.622 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.896 -7.881 2.397 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.051 -7.423 0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.813 -8.198 -0.613 1.00 0.00 H new ATOM 201 N LYS A 18 -4.055 -6.196 -0.669 1.00 0.00 N ATOM 202 CA LYS A 18 -3.263 -6.334 -1.886 1.00 0.00 C ATOM 203 C LYS A 18 -1.771 -6.313 -1.569 1.00 0.00 C ATOM 204 O LYS A 18 -1.370 -6.008 -0.446 1.00 0.00 O ATOM 205 CB LYS A 18 -3.602 -5.212 -2.870 1.00 0.00 C ATOM 206 CG LYS A 18 -5.029 -5.268 -3.388 1.00 0.00 C ATOM 207 CD LYS A 18 -5.422 -3.972 -4.077 1.00 0.00 C ATOM 208 CE LYS A 18 -6.464 -4.211 -5.160 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.841 -4.285 -4.598 1.00 0.00 N ATOM 0 H LYS A 18 -4.213 -5.232 -0.376 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.507 -7.294 -2.341 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.439 -4.251 -2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.915 -5.261 -3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.131 -6.098 -4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.711 -5.462 -2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.815 -3.272 -3.340 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.538 -3.510 -4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.414 -3.408 -5.895 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.236 -5.138 -5.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.522 -4.449 -5.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.896 -5.067 -3.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.069 -3.391 -4.119 1.00 0.00 H new ATOM 223 N ALA A 19 -0.955 -6.638 -2.565 1.00 0.00 N ATOM 224 CA ALA A 19 0.493 -6.653 -2.393 1.00 0.00 C ATOM 225 C ALA A 19 1.206 -6.380 -3.713 1.00 0.00 C ATOM 226 O ALA A 19 0.639 -6.577 -4.788 1.00 0.00 O ATOM 227 CB ALA A 19 0.942 -7.987 -1.815 1.00 0.00 C ATOM 0 H ALA A 19 -1.271 -6.895 -3.500 1.00 0.00 H new ATOM 0 HA ALA A 19 0.759 -5.859 -1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.025 -7.984 -1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.467 -8.142 -0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.656 -8.792 -2.492 1.00 0.00 H new ATOM 233 N PHE A 20 2.451 -5.924 -3.624 1.00 0.00 N ATOM 234 CA PHE A 20 3.240 -5.621 -4.812 1.00 0.00 C ATOM 235 C PHE A 20 4.658 -6.169 -4.677 1.00 0.00 C ATOM 236 O PHE A 20 5.076 -6.578 -3.594 1.00 0.00 O ATOM 237 CB PHE A 20 3.286 -4.110 -5.049 1.00 0.00 C ATOM 238 CG PHE A 20 1.928 -3.479 -5.157 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.169 -3.237 -4.023 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.410 -3.126 -6.393 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.082 -2.657 -4.121 1.00 0.00 C ATOM 242 CE2 PHE A 20 0.160 -2.545 -6.497 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.586 -2.310 -5.359 1.00 0.00 C ATOM 0 H PHE A 20 2.935 -5.756 -2.742 1.00 0.00 H new ATOM 0 HA PHE A 20 2.763 -6.101 -5.666 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.833 -3.639 -4.232 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.844 -3.911 -5.964 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.559 -3.504 -3.052 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.990 -3.307 -7.286 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.665 -2.475 -3.230 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.232 -2.275 -7.466 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.563 -1.855 -5.437 1.00 0.00 H new ATOM 253 N SER A 21 5.392 -6.175 -5.785 1.00 0.00 N ATOM 254 CA SER A 21 6.761 -6.677 -5.792 1.00 0.00 C ATOM 255 C SER A 21 7.753 -5.553 -5.507 1.00 0.00 C ATOM 256 O SER A 21 8.765 -5.759 -4.836 1.00 0.00 O ATOM 257 CB SER A 21 7.082 -7.325 -7.140 1.00 0.00 C ATOM 258 OG SER A 21 7.076 -6.365 -8.182 1.00 0.00 O ATOM 0 H SER A 21 5.062 -5.838 -6.689 1.00 0.00 H new ATOM 0 HA SER A 21 6.851 -7.426 -5.006 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.058 -7.808 -7.092 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.351 -8.105 -7.355 1.00 0.00 H new ATOM 0 HG SER A 21 7.286 -6.804 -9.033 1.00 0.00 H new ATOM 264 N SER A 22 7.455 -4.364 -6.021 1.00 0.00 N ATOM 265 CA SER A 22 8.321 -3.208 -5.825 1.00 0.00 C ATOM 266 C SER A 22 7.626 -2.145 -4.981 1.00 0.00 C ATOM 267 O SER A 22 6.423 -1.916 -5.115 1.00 0.00 O ATOM 268 CB SER A 22 8.730 -2.616 -7.175 1.00 0.00 C ATOM 269 OG SER A 22 9.240 -1.303 -7.023 1.00 0.00 O ATOM 0 H SER A 22 6.620 -4.176 -6.576 1.00 0.00 H new ATOM 0 HA SER A 22 9.214 -3.540 -5.296 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.484 -3.251 -7.640 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.870 -2.600 -7.844 1.00 0.00 H new ATOM 0 HG SER A 22 9.496 -0.948 -7.900 1.00 0.00 H new ATOM 275 N LYS A 23 8.391 -1.496 -4.109 1.00 0.00 N ATOM 276 CA LYS A 23 7.851 -0.455 -3.243 1.00 0.00 C ATOM 277 C LYS A 23 7.231 0.670 -4.065 1.00 0.00 C ATOM 278 O LYS A 23 6.060 1.006 -3.890 1.00 0.00 O ATOM 279 CB LYS A 23 8.951 0.106 -2.339 1.00 0.00 C ATOM 280 CG LYS A 23 8.429 0.706 -1.045 1.00 0.00 C ATOM 281 CD LYS A 23 9.531 0.842 -0.008 1.00 0.00 C ATOM 282 CE LYS A 23 8.986 1.334 1.324 1.00 0.00 C ATOM 283 NZ LYS A 23 10.047 1.959 2.161 1.00 0.00 N ATOM 0 H LYS A 23 9.388 -1.673 -3.984 1.00 0.00 H new ATOM 0 HA LYS A 23 7.072 -0.900 -2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.656 -0.691 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.505 0.869 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.995 1.685 -1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.631 0.079 -0.648 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.021 -0.121 0.132 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.289 1.536 -0.371 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.191 2.058 1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.542 0.499 1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.635 2.281 3.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.794 1.261 2.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.454 2.772 1.656 1.00 0.00 H new ATOM 297 N SER A 24 8.024 1.248 -4.962 1.00 0.00 N ATOM 298 CA SER A 24 7.553 2.337 -5.809 1.00 0.00 C ATOM 299 C SER A 24 6.103 2.112 -6.227 1.00 0.00 C ATOM 300 O SER A 24 5.253 2.987 -6.057 1.00 0.00 O ATOM 301 CB SER A 24 8.439 2.466 -7.050 1.00 0.00 C ATOM 302 OG SER A 24 9.779 2.755 -6.692 1.00 0.00 O ATOM 0 H SER A 24 8.995 0.980 -5.121 1.00 0.00 H new ATOM 0 HA SER A 24 7.608 3.261 -5.234 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.404 1.540 -7.623 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.053 3.255 -7.696 1.00 0.00 H new ATOM 0 HG SER A 24 10.325 2.831 -7.502 1.00 0.00 H new ATOM 308 N TYR A 25 5.828 0.934 -6.775 1.00 0.00 N ATOM 309 CA TYR A 25 4.482 0.593 -7.220 1.00 0.00 C ATOM 310 C TYR A 25 3.498 0.626 -6.055 1.00 0.00 C ATOM 311 O TYR A 25 2.375 1.114 -6.188 1.00 0.00 O ATOM 312 CB TYR A 25 4.472 -0.791 -7.871 1.00 0.00 C ATOM 313 CG TYR A 25 4.728 -0.761 -9.361 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.802 -0.203 -10.234 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.895 -1.291 -9.897 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.030 -0.174 -11.596 1.00 0.00 C ATOM 317 CE2 TYR A 25 6.133 -1.265 -11.257 1.00 0.00 C ATOM 318 CZ TYR A 25 5.198 -0.706 -12.103 1.00 0.00 C ATOM 319 OH TYR A 25 5.431 -0.679 -13.459 1.00 0.00 O ATOM 0 H TYR A 25 6.520 0.199 -6.922 1.00 0.00 H new ATOM 0 HA TYR A 25 4.172 1.335 -7.955 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.229 -1.413 -7.393 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.507 -1.263 -7.686 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.888 0.216 -9.840 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.629 -1.731 -9.238 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.299 0.262 -12.260 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.047 -1.680 -11.656 1.00 0.00 H new ATOM 0 HH TYR A 25 6.299 -1.093 -13.650 1.00 0.00 H new ATOM 329 N LEU A 26 3.928 0.104 -4.911 1.00 0.00 N ATOM 330 CA LEU A 26 3.087 0.073 -3.720 1.00 0.00 C ATOM 331 C LEU A 26 2.693 1.484 -3.295 1.00 0.00 C ATOM 332 O LEU A 26 1.530 1.750 -2.988 1.00 0.00 O ATOM 333 CB LEU A 26 3.816 -0.631 -2.575 1.00 0.00 C ATOM 334 CG LEU A 26 3.183 -0.492 -1.190 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.809 -1.142 -1.163 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.085 -1.104 -0.127 1.00 0.00 C ATOM 0 H LEU A 26 4.854 -0.303 -4.784 1.00 0.00 H new ATOM 0 HA LEU A 26 2.180 -0.481 -3.960 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.888 -1.692 -2.815 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.834 -0.245 -2.527 1.00 0.00 H new ATOM 0 HG LEU A 26 3.065 0.569 -0.971 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.374 -1.033 -0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.163 -0.659 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.903 -2.201 -1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.619 -0.996 0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.235 -2.162 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.048 -0.593 -0.129 1.00 0.00 H new ATOM 348 N LEU A 27 3.668 2.386 -3.282 1.00 0.00 N ATOM 349 CA LEU A 27 3.423 3.772 -2.897 1.00 0.00 C ATOM 350 C LEU A 27 2.304 4.381 -3.736 1.00 0.00 C ATOM 351 O LEU A 27 1.274 4.800 -3.208 1.00 0.00 O ATOM 352 CB LEU A 27 4.700 4.599 -3.052 1.00 0.00 C ATOM 353 CG LEU A 27 5.811 4.314 -2.042 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.063 5.106 -2.386 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.345 4.638 -0.630 1.00 0.00 C ATOM 0 H LEU A 27 4.635 2.183 -3.533 1.00 0.00 H new ATOM 0 HA LEU A 27 3.115 3.783 -1.851 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.096 4.434 -4.054 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.436 5.654 -2.983 1.00 0.00 H new ATOM 0 HG LEU A 27 6.053 3.252 -2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.843 4.890 -1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.410 4.825 -3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.835 6.172 -2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.149 4.429 0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.074 5.692 -0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.478 4.026 -0.384 1.00 0.00 H new ATOM 367 N VAL A 28 2.512 4.424 -5.049 1.00 0.00 N ATOM 368 CA VAL A 28 1.520 4.978 -5.962 1.00 0.00 C ATOM 369 C VAL A 28 0.138 4.394 -5.692 1.00 0.00 C ATOM 370 O VAL A 28 -0.877 5.074 -5.852 1.00 0.00 O ATOM 371 CB VAL A 28 1.899 4.711 -7.431 1.00 0.00 C ATOM 372 CG1 VAL A 28 0.822 5.239 -8.365 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.249 5.335 -7.754 1.00 0.00 C ATOM 0 H VAL A 28 3.359 4.082 -5.503 1.00 0.00 H new ATOM 0 HA VAL A 28 1.497 6.054 -5.789 1.00 0.00 H new ATOM 0 HB VAL A 28 1.977 3.634 -7.578 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.107 5.041 -9.398 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.123 4.742 -8.148 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.709 6.313 -8.219 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.502 5.137 -8.796 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.201 6.412 -7.591 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.013 4.904 -7.107 1.00 0.00 H new ATOM 383 N HIS A 29 0.105 3.131 -5.281 1.00 0.00 N ATOM 384 CA HIS A 29 -1.154 2.455 -4.986 1.00 0.00 C ATOM 385 C HIS A 29 -1.790 3.019 -3.719 1.00 0.00 C ATOM 386 O HIS A 29 -2.975 3.350 -3.704 1.00 0.00 O ATOM 387 CB HIS A 29 -0.926 0.951 -4.831 1.00 0.00 C ATOM 388 CG HIS A 29 -2.075 0.234 -4.192 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.319 0.134 -4.778 1.00 0.00 N ATOM 390 CD2 HIS A 29 -2.163 -0.422 -3.011 1.00 0.00 C ATOM 391 CE1 HIS A 29 -4.124 -0.551 -3.985 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.446 -0.900 -2.906 1.00 0.00 N ATOM 0 H HIS A 29 0.935 2.554 -5.144 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.834 2.627 -5.820 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.739 0.517 -5.813 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.029 0.787 -4.234 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.372 -0.546 -2.287 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.159 -0.785 -4.185 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.816 -1.437 -2.122 1.00 0.00 H new ATOM 400 N GLN A 30 -0.994 3.123 -2.660 1.00 0.00 N ATOM 401 CA GLN A 30 -1.481 3.645 -1.388 1.00 0.00 C ATOM 402 C GLN A 30 -1.644 5.161 -1.448 1.00 0.00 C ATOM 403 O GLN A 30 -2.273 5.761 -0.578 1.00 0.00 O ATOM 404 CB GLN A 30 -0.522 3.268 -0.258 1.00 0.00 C ATOM 405 CG GLN A 30 -0.501 1.780 0.051 1.00 0.00 C ATOM 406 CD GLN A 30 0.260 1.458 1.321 1.00 0.00 C ATOM 407 OE1 GLN A 30 0.776 0.237 1.410 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 0.384 2.297 2.214 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.010 2.853 -2.657 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.457 3.201 -1.191 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.485 3.589 -0.525 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.803 3.814 0.643 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.525 1.418 0.144 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.048 1.246 -0.784 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.029 3.223 2.104 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.899 2.066 3.063 1.00 0.00 H new ATOM 417 N GLN A 31 -1.072 5.772 -2.481 1.00 0.00 N ATOM 418 CA GLN A 31 -1.154 7.217 -2.653 1.00 0.00 C ATOM 419 C GLN A 31 -2.603 7.689 -2.615 1.00 0.00 C ATOM 420 O GLN A 31 -2.900 8.780 -2.127 1.00 0.00 O ATOM 421 CB GLN A 31 -0.505 7.632 -3.975 1.00 0.00 C ATOM 422 CG GLN A 31 -1.476 7.672 -5.143 1.00 0.00 C ATOM 423 CD GLN A 31 -0.774 7.770 -6.483 1.00 0.00 C ATOM 424 OE1 GLN A 31 -1.035 6.983 -7.393 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.123 8.741 -6.612 1.00 0.00 N ATOM 0 H GLN A 31 -0.547 5.289 -3.210 1.00 0.00 H new ATOM 0 HA GLN A 31 -0.617 7.686 -1.829 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.053 8.617 -3.855 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.302 6.937 -4.208 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.095 6.775 -5.126 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.146 8.524 -5.025 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.308 9.371 -5.832 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.627 8.857 -7.491 1.00 0.00 H new ATOM 434 N THR A 32 -3.505 6.860 -3.133 1.00 0.00 N ATOM 435 CA THR A 32 -4.923 7.193 -3.159 1.00 0.00 C ATOM 436 C THR A 32 -5.587 6.878 -1.824 1.00 0.00 C ATOM 437 O THR A 32 -6.552 7.533 -1.428 1.00 0.00 O ATOM 438 CB THR A 32 -5.659 6.431 -4.278 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.074 6.511 -4.077 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.228 4.972 -4.311 1.00 0.00 C ATOM 0 H THR A 32 -3.277 5.953 -3.540 1.00 0.00 H new ATOM 0 HA THR A 32 -4.992 8.264 -3.352 1.00 0.00 H new ATOM 0 HB THR A 32 -5.402 6.892 -5.232 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.534 6.026 -4.793 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.760 4.453 -5.108 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.155 4.914 -4.493 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.460 4.502 -3.355 1.00 0.00 H new ATOM 448 N HIS A 33 -5.064 5.871 -1.131 1.00 0.00 N ATOM 449 CA HIS A 33 -5.606 5.470 0.162 1.00 0.00 C ATOM 450 C HIS A 33 -5.526 6.617 1.164 1.00 0.00 C ATOM 451 O HIS A 33 -6.436 6.816 1.968 1.00 0.00 O ATOM 452 CB HIS A 33 -4.851 4.254 0.700 1.00 0.00 C ATOM 453 CG HIS A 33 -5.445 2.945 0.279 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.711 2.540 0.648 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.940 1.948 -0.484 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.958 1.350 0.130 1.00 0.00 C ATOM 457 NE2 HIS A 33 -5.900 0.969 -0.562 1.00 0.00 N ATOM 0 H HIS A 33 -4.266 5.318 -1.443 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.654 5.205 0.023 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.816 4.300 0.361 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.832 4.301 1.789 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.964 1.926 -0.946 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.870 0.785 0.252 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.810 0.090 -1.072 1.00 0.00 H new