USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 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 21 SER OG : rot 180:sc= -0.0153 USER MOD Set 1.2: A 22 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 13 CYS SG : rot 171:sc= 0.326 USER MOD Set 2.2: A 16 CYS SG : rot -49:sc= -1.1 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.0598 K(o=-2.3,f=-6.3) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -1.49! C(o=-2.3!,f=-4.2!) USER MOD Single : A 9 LYS NZ :NH3+ 156:sc= -0.0743 (180deg=-0.463) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.104 (180deg=-0.398) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= -0.0879 (180deg=-0.496) USER MOD Single : A 24 SER OG : rot 180:sc= -0.221 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.045) USER MOD Single : A 31 GLN : amide:sc= -1.1 K(o=-1.1,f=-3.9!) USER MOD Single : A 32 THR OG1 : rot -72:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.538 -11.061 -4.822 1.00 0.00 N ATOM 82 CA LYS A 9 5.215 -9.749 -4.276 1.00 0.00 C ATOM 83 C LYS A 9 5.119 -9.801 -2.754 1.00 0.00 C ATOM 84 O LYS A 9 4.034 -9.753 -2.175 1.00 0.00 O ATOM 85 CB LYS A 9 3.897 -9.240 -4.863 1.00 0.00 C ATOM 86 CG LYS A 9 2.820 -10.307 -4.958 1.00 0.00 C ATOM 87 CD LYS A 9 1.439 -9.694 -5.116 1.00 0.00 C ATOM 88 CE LYS A 9 1.127 -9.394 -6.574 1.00 0.00 C ATOM 89 NZ LYS A 9 0.994 -10.639 -7.381 1.00 0.00 N ATOM 0 HA LYS A 9 6.017 -9.063 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.529 -8.418 -4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.084 -8.835 -5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.028 -10.960 -5.805 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.843 -10.929 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.689 -10.376 -4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.379 -8.775 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.202 -8.820 -6.637 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.917 -8.772 -6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.407 -10.449 -8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.936 -10.959 -7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.546 -11.380 -6.805 1.00 0.00 H new ATOM 103 N PRO A 10 6.280 -9.901 -2.090 1.00 0.00 N ATOM 104 CA PRO A 10 6.353 -9.960 -0.628 1.00 0.00 C ATOM 105 C PRO A 10 5.981 -8.633 0.025 1.00 0.00 C ATOM 106 O PRO A 10 5.836 -8.549 1.245 1.00 0.00 O ATOM 107 CB PRO A 10 7.822 -10.294 -0.359 1.00 0.00 C ATOM 108 CG PRO A 10 8.551 -9.789 -1.556 1.00 0.00 C ATOM 109 CD PRO A 10 7.611 -9.963 -2.717 1.00 0.00 C ATOM 0 HA PRO A 10 5.654 -10.687 -0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.177 -9.813 0.553 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.967 -11.367 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.828 -8.742 -1.431 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.474 -10.346 -1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.742 -9.177 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.772 -10.914 -3.225 1.00 0.00 H new ATOM 117 N PHE A 11 5.826 -7.598 -0.794 1.00 0.00 N ATOM 118 CA PHE A 11 5.471 -6.275 -0.296 1.00 0.00 C ATOM 119 C PHE A 11 3.958 -6.133 -0.158 1.00 0.00 C ATOM 120 O PHE A 11 3.237 -6.059 -1.153 1.00 0.00 O ATOM 121 CB PHE A 11 6.013 -5.192 -1.232 1.00 0.00 C ATOM 122 CG PHE A 11 7.472 -5.349 -1.549 1.00 0.00 C ATOM 123 CD1 PHE A 11 7.895 -6.273 -2.490 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.422 -4.572 -0.905 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.237 -6.420 -2.785 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.766 -4.715 -1.195 1.00 0.00 C ATOM 127 CZ PHE A 11 10.174 -5.640 -2.136 1.00 0.00 C ATOM 0 H PHE A 11 5.941 -7.650 -1.806 1.00 0.00 H new ATOM 0 HA PHE A 11 5.921 -6.153 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.444 -5.208 -2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.852 -4.215 -0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.167 -6.886 -3.000 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.109 -3.847 -0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.553 -7.144 -3.522 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.497 -4.104 -0.686 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.224 -5.753 -2.364 1.00 0.00 H new ATOM 137 N GLY A 12 3.483 -6.097 1.083 1.00 0.00 N ATOM 138 CA GLY A 12 2.059 -5.965 1.330 1.00 0.00 C ATOM 139 C GLY A 12 1.712 -4.678 2.049 1.00 0.00 C ATOM 140 O GLY A 12 2.343 -4.324 3.046 1.00 0.00 O ATOM 0 H GLY A 12 4.059 -6.157 1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.524 -6.003 0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.716 -6.813 1.923 1.00 0.00 H new ATOM 144 N CYS A 13 0.705 -3.972 1.544 1.00 0.00 N ATOM 145 CA CYS A 13 0.275 -2.715 2.143 1.00 0.00 C ATOM 146 C CYS A 13 -0.094 -2.910 3.611 1.00 0.00 C ATOM 147 O CYS A 13 -0.320 -4.033 4.061 1.00 0.00 O ATOM 148 CB CYS A 13 -0.919 -2.142 1.377 1.00 0.00 C ATOM 149 SG CYS A 13 -1.314 -0.415 1.799 1.00 0.00 S ATOM 0 H CYS A 13 0.172 -4.250 0.720 1.00 0.00 H new ATOM 0 HA CYS A 13 1.106 -2.012 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.716 -2.206 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.794 -2.762 1.573 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.206 0.041 0.971 1.00 0.00 H new ATOM 154 N SER A 14 -0.154 -1.808 4.352 1.00 0.00 N ATOM 155 CA SER A 14 -0.493 -1.857 5.769 1.00 0.00 C ATOM 156 C SER A 14 -1.977 -1.576 5.983 1.00 0.00 C ATOM 157 O SER A 14 -2.626 -2.207 6.818 1.00 0.00 O ATOM 158 CB SER A 14 0.347 -0.846 6.552 1.00 0.00 C ATOM 159 OG SER A 14 0.160 0.467 6.053 1.00 0.00 O ATOM 0 H SER A 14 0.028 -0.870 3.994 1.00 0.00 H new ATOM 0 HA SER A 14 -0.275 -2.860 6.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.073 -0.880 7.607 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.401 -1.116 6.487 1.00 0.00 H new ATOM 0 HG SER A 14 0.706 1.095 6.571 1.00 0.00 H new ATOM 165 N CYS A 15 -2.508 -0.624 5.223 1.00 0.00 N ATOM 166 CA CYS A 15 -3.916 -0.257 5.329 1.00 0.00 C ATOM 167 C CYS A 15 -4.808 -1.353 4.757 1.00 0.00 C ATOM 168 O CYS A 15 -5.847 -1.685 5.328 1.00 0.00 O ATOM 169 CB CYS A 15 -4.176 1.062 4.601 1.00 0.00 C ATOM 170 SG CYS A 15 -5.597 1.985 5.231 1.00 0.00 S ATOM 0 H CYS A 15 -1.985 -0.093 4.527 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.156 -0.134 6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.287 1.688 4.677 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.331 0.856 3.542 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.735 3.086 4.553 1.00 0.00 H new ATOM 176 N CYS A 16 -4.397 -1.912 3.623 1.00 0.00 N ATOM 177 CA CYS A 16 -5.159 -2.970 2.971 1.00 0.00 C ATOM 178 C CYS A 16 -4.359 -4.269 2.927 1.00 0.00 C ATOM 179 O CYS A 16 -3.247 -4.342 3.448 1.00 0.00 O ATOM 180 CB CYS A 16 -5.545 -2.548 1.552 1.00 0.00 C ATOM 181 SG CYS A 16 -4.123 -2.212 0.463 1.00 0.00 S ATOM 0 H CYS A 16 -3.540 -1.649 3.137 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.065 -3.142 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.154 -3.333 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.166 -1.654 1.607 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.293 -1.414 1.067 1.00 0.00 H new ATOM 186 N GLU A 17 -4.935 -5.291 2.302 1.00 0.00 N ATOM 187 CA GLU A 17 -4.276 -6.587 2.191 1.00 0.00 C ATOM 188 C GLU A 17 -3.721 -6.796 0.785 1.00 0.00 C ATOM 189 O GLU A 17 -3.568 -7.929 0.328 1.00 0.00 O ATOM 190 CB GLU A 17 -5.253 -7.712 2.539 1.00 0.00 C ATOM 191 CG GLU A 17 -6.443 -7.797 1.598 1.00 0.00 C ATOM 192 CD GLU A 17 -7.483 -8.798 2.062 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.282 -8.451 2.957 1.00 0.00 O ATOM 194 OE2 GLU A 17 -7.499 -9.928 1.530 1.00 0.00 O ATOM 0 H GLU A 17 -5.856 -5.247 1.865 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.446 -6.606 2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.720 -8.663 2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.615 -7.566 3.557 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.904 -6.813 1.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.095 -8.075 0.603 1.00 0.00 H new ATOM 201 N LYS A 18 -3.422 -5.696 0.104 1.00 0.00 N ATOM 202 CA LYS A 18 -2.883 -5.756 -1.250 1.00 0.00 C ATOM 203 C LYS A 18 -1.370 -5.947 -1.225 1.00 0.00 C ATOM 204 O LYS A 18 -0.702 -5.565 -0.265 1.00 0.00 O ATOM 205 CB LYS A 18 -3.235 -4.481 -2.019 1.00 0.00 C ATOM 206 CG LYS A 18 -4.718 -4.339 -2.316 1.00 0.00 C ATOM 207 CD LYS A 18 -4.982 -3.226 -3.316 1.00 0.00 C ATOM 208 CE LYS A 18 -6.438 -3.206 -3.755 1.00 0.00 C ATOM 209 NZ LYS A 18 -6.820 -4.457 -4.467 1.00 0.00 N ATOM 0 H LYS A 18 -3.544 -4.751 0.467 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.331 -6.612 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.904 -3.617 -1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.682 -4.469 -2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.103 -5.280 -2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.257 -4.134 -1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.722 -2.266 -2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.340 -3.358 -4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.078 -3.075 -2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.609 -2.350 -4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.684 -4.291 -5.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.050 -4.743 -5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.993 -5.212 -3.773 1.00 0.00 H new ATOM 223 N ALA A 19 -0.835 -6.539 -2.288 1.00 0.00 N ATOM 224 CA ALA A 19 0.600 -6.776 -2.390 1.00 0.00 C ATOM 225 C ALA A 19 1.121 -6.408 -3.775 1.00 0.00 C ATOM 226 O ALA A 19 0.409 -6.536 -4.771 1.00 0.00 O ATOM 227 CB ALA A 19 0.918 -8.230 -2.073 1.00 0.00 C ATOM 0 H ALA A 19 -1.374 -6.863 -3.091 1.00 0.00 H new ATOM 0 HA ALA A 19 1.101 -6.138 -1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.993 -8.393 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.590 -8.462 -1.060 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.399 -8.878 -2.779 1.00 0.00 H new ATOM 233 N PHE A 20 2.367 -5.950 -3.831 1.00 0.00 N ATOM 234 CA PHE A 20 2.983 -5.561 -5.094 1.00 0.00 C ATOM 235 C PHE A 20 4.377 -6.166 -5.228 1.00 0.00 C ATOM 236 O PHE A 20 5.050 -6.428 -4.231 1.00 0.00 O ATOM 237 CB PHE A 20 3.063 -4.037 -5.200 1.00 0.00 C ATOM 238 CG PHE A 20 1.731 -3.356 -5.061 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.239 -3.016 -3.811 1.00 0.00 C ATOM 240 CD2 PHE A 20 0.972 -3.055 -6.180 1.00 0.00 C ATOM 241 CE1 PHE A 20 0.014 -2.390 -3.681 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.254 -2.428 -6.056 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.733 -2.094 -4.804 1.00 0.00 C ATOM 0 H PHE A 20 2.970 -5.839 -3.016 1.00 0.00 H new ATOM 0 HA PHE A 20 2.362 -5.942 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.736 -3.662 -4.429 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.500 -3.770 -6.162 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.819 -3.243 -2.929 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.342 -3.313 -7.161 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.359 -2.132 -2.701 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.836 -2.200 -6.936 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.689 -1.603 -4.704 1.00 0.00 H new ATOM 253 N SER A 21 4.804 -6.385 -6.468 1.00 0.00 N ATOM 254 CA SER A 21 6.117 -6.962 -6.733 1.00 0.00 C ATOM 255 C SER A 21 7.226 -5.984 -6.358 1.00 0.00 C ATOM 256 O SER A 21 8.226 -6.366 -5.750 1.00 0.00 O ATOM 257 CB SER A 21 6.239 -7.349 -8.208 1.00 0.00 C ATOM 258 OG SER A 21 6.116 -6.212 -9.045 1.00 0.00 O ATOM 0 H SER A 21 4.260 -6.172 -7.304 1.00 0.00 H new ATOM 0 HA SER A 21 6.224 -7.857 -6.120 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.201 -7.831 -8.383 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.468 -8.076 -8.461 1.00 0.00 H new ATOM 0 HG SER A 21 6.199 -6.485 -9.982 1.00 0.00 H new ATOM 264 N SER A 22 7.042 -4.721 -6.727 1.00 0.00 N ATOM 265 CA SER A 22 8.028 -3.687 -6.434 1.00 0.00 C ATOM 266 C SER A 22 7.511 -2.731 -5.363 1.00 0.00 C ATOM 267 O SER A 22 6.318 -2.704 -5.062 1.00 0.00 O ATOM 268 CB SER A 22 8.376 -2.909 -7.704 1.00 0.00 C ATOM 269 OG SER A 22 8.874 -3.773 -8.711 1.00 0.00 O ATOM 0 H SER A 22 6.219 -4.388 -7.230 1.00 0.00 H new ATOM 0 HA SER A 22 8.928 -4.174 -6.058 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.490 -2.390 -8.071 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.120 -2.146 -7.475 1.00 0.00 H new ATOM 0 HG SER A 22 9.087 -3.252 -9.513 1.00 0.00 H new ATOM 275 N LYS A 23 8.419 -1.947 -4.791 1.00 0.00 N ATOM 276 CA LYS A 23 8.058 -0.987 -3.755 1.00 0.00 C ATOM 277 C LYS A 23 7.391 0.243 -4.362 1.00 0.00 C ATOM 278 O LYS A 23 6.297 0.633 -3.953 1.00 0.00 O ATOM 279 CB LYS A 23 9.298 -0.569 -2.963 1.00 0.00 C ATOM 280 CG LYS A 23 9.575 -1.450 -1.757 1.00 0.00 C ATOM 281 CD LYS A 23 8.826 -0.964 -0.527 1.00 0.00 C ATOM 282 CE LYS A 23 9.565 0.172 0.162 1.00 0.00 C ATOM 283 NZ LYS A 23 10.870 -0.275 0.724 1.00 0.00 N ATOM 0 H LYS A 23 9.411 -1.958 -5.028 1.00 0.00 H new ATOM 0 HA LYS A 23 7.349 -1.468 -3.081 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.165 -0.589 -3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.175 0.461 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.283 -2.476 -1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.645 -1.461 -1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.829 -0.629 -0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.695 -1.791 0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.734 0.980 -0.550 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.945 0.576 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.149 0.358 1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.778 -1.246 1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.596 -0.249 -0.021 1.00 0.00 H new ATOM 297 N SER A 24 8.056 0.850 -5.340 1.00 0.00 N ATOM 298 CA SER A 24 7.529 2.038 -6.001 1.00 0.00 C ATOM 299 C SER A 24 6.033 1.893 -6.266 1.00 0.00 C ATOM 300 O SER A 24 5.254 2.810 -6.009 1.00 0.00 O ATOM 301 CB SER A 24 8.270 2.286 -7.316 1.00 0.00 C ATOM 302 OG SER A 24 7.721 1.508 -8.366 1.00 0.00 O ATOM 0 H SER A 24 8.961 0.538 -5.692 1.00 0.00 H new ATOM 0 HA SER A 24 7.682 2.891 -5.340 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.214 3.343 -7.575 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.326 2.044 -7.193 1.00 0.00 H new ATOM 0 HG SER A 24 8.211 1.686 -9.196 1.00 0.00 H new ATOM 308 N TYR A 25 5.640 0.734 -6.783 1.00 0.00 N ATOM 309 CA TYR A 25 4.239 0.468 -7.086 1.00 0.00 C ATOM 310 C TYR A 25 3.384 0.550 -5.825 1.00 0.00 C ATOM 311 O TYR A 25 2.327 1.183 -5.818 1.00 0.00 O ATOM 312 CB TYR A 25 4.087 -0.912 -7.729 1.00 0.00 C ATOM 313 CG TYR A 25 4.304 -0.909 -9.225 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.674 0.027 -10.037 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.137 -1.843 -9.829 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.868 0.032 -11.404 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.338 -1.844 -11.195 1.00 0.00 C ATOM 318 CZ TYR A 25 4.701 -0.905 -11.979 1.00 0.00 C ATOM 319 OH TYR A 25 4.898 -0.903 -13.341 1.00 0.00 O ATOM 0 H TYR A 25 6.272 -0.036 -7.001 1.00 0.00 H new ATOM 0 HA TYR A 25 3.895 1.228 -7.787 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.797 -1.599 -7.268 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.089 -1.295 -7.516 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.022 0.763 -9.591 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.636 -2.581 -9.219 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.370 0.766 -12.020 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.991 -2.576 -11.647 1.00 0.00 H new ATOM 0 HH TYR A 25 5.513 -1.626 -13.584 1.00 0.00 H new ATOM 329 N LEU A 26 3.848 -0.093 -4.760 1.00 0.00 N ATOM 330 CA LEU A 26 3.128 -0.093 -3.492 1.00 0.00 C ATOM 331 C LEU A 26 2.964 1.327 -2.959 1.00 0.00 C ATOM 332 O LEU A 26 1.876 1.721 -2.537 1.00 0.00 O ATOM 333 CB LEU A 26 3.864 -0.954 -2.464 1.00 0.00 C ATOM 334 CG LEU A 26 3.415 -0.797 -1.011 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.957 -1.202 -0.857 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.300 -1.620 -0.087 1.00 0.00 C ATOM 0 H LEU A 26 4.720 -0.622 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 26 2.137 -0.513 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.749 -2.000 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.928 -0.723 -2.521 1.00 0.00 H new ATOM 0 HG LEU A 26 3.511 0.252 -0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.655 -1.084 0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.335 -0.569 -1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.835 -2.244 -1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.966 -1.496 0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.237 -2.672 -0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.333 -1.282 -0.176 1.00 0.00 H new ATOM 348 N LEU A 27 4.050 2.091 -2.982 1.00 0.00 N ATOM 349 CA LEU A 27 4.027 3.469 -2.504 1.00 0.00 C ATOM 350 C LEU A 27 2.969 4.284 -3.241 1.00 0.00 C ATOM 351 O LEU A 27 2.065 4.849 -2.626 1.00 0.00 O ATOM 352 CB LEU A 27 5.401 4.115 -2.683 1.00 0.00 C ATOM 353 CG LEU A 27 6.514 3.588 -1.776 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.879 3.886 -2.378 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.400 4.192 -0.384 1.00 0.00 C ATOM 0 H LEU A 27 4.958 1.780 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 27 3.775 3.455 -1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.711 3.982 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.301 5.187 -2.516 1.00 0.00 H new ATOM 0 HG LEU A 27 6.405 2.507 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.659 3.504 -1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.960 3.405 -3.353 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.998 4.963 -2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.200 3.805 0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.482 5.277 -0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.436 3.927 0.050 1.00 0.00 H new ATOM 367 N VAL A 28 3.087 4.339 -4.564 1.00 0.00 N ATOM 368 CA VAL A 28 2.140 5.081 -5.386 1.00 0.00 C ATOM 369 C VAL A 28 0.704 4.681 -5.067 1.00 0.00 C ATOM 370 O VAL A 28 -0.195 5.522 -5.038 1.00 0.00 O ATOM 371 CB VAL A 28 2.402 4.857 -6.887 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.364 5.586 -7.726 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.808 5.307 -7.255 1.00 0.00 C ATOM 0 H VAL A 28 3.830 3.878 -5.089 1.00 0.00 H new ATOM 0 HA VAL A 28 2.280 6.137 -5.154 1.00 0.00 H new ATOM 0 HB VAL A 28 2.319 3.791 -7.097 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.566 5.416 -8.783 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.370 5.211 -7.481 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.411 6.654 -7.515 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.976 5.142 -8.319 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.921 6.368 -7.030 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.536 4.735 -6.679 1.00 0.00 H new ATOM 383 N HIS A 29 0.494 3.390 -4.827 1.00 0.00 N ATOM 384 CA HIS A 29 -0.833 2.878 -4.509 1.00 0.00 C ATOM 385 C HIS A 29 -1.394 3.558 -3.264 1.00 0.00 C ATOM 386 O HIS A 29 -2.515 4.067 -3.275 1.00 0.00 O ATOM 387 CB HIS A 29 -0.782 1.364 -4.298 1.00 0.00 C ATOM 388 CG HIS A 29 -1.857 0.849 -3.391 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.170 0.706 -3.787 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.807 0.440 -2.102 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.882 0.232 -2.779 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.078 0.062 -1.745 1.00 0.00 N ATOM 0 H HIS A 29 1.226 2.680 -4.847 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.491 3.098 -5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.865 0.868 -5.265 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.190 1.096 -3.885 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.931 0.415 -1.471 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.941 0.020 -2.798 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.356 -0.292 -0.830 1.00 0.00 H new ATOM 400 N GLN A 30 -0.608 3.561 -2.192 1.00 0.00 N ATOM 401 CA GLN A 30 -1.027 4.178 -0.939 1.00 0.00 C ATOM 402 C GLN A 30 -1.715 5.515 -1.194 1.00 0.00 C ATOM 403 O GLN A 30 -2.675 5.869 -0.510 1.00 0.00 O ATOM 404 CB GLN A 30 0.176 4.377 -0.016 1.00 0.00 C ATOM 405 CG GLN A 30 0.445 3.193 0.899 1.00 0.00 C ATOM 406 CD GLN A 30 1.913 3.046 1.247 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.499 3.912 1.896 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.516 1.944 0.816 1.00 0.00 N ATOM 0 H GLN A 30 0.322 3.143 -2.166 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.740 3.510 -0.455 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.062 4.565 -0.623 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.013 5.266 0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.132 3.309 1.816 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.097 2.280 0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.992 1.252 0.281 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.503 1.790 1.020 1.00 0.00 H new ATOM 417 N GLN A 31 -1.217 6.252 -2.181 1.00 0.00 N ATOM 418 CA GLN A 31 -1.784 7.551 -2.524 1.00 0.00 C ATOM 419 C GLN A 31 -3.308 7.492 -2.545 1.00 0.00 C ATOM 420 O GLN A 31 -3.982 8.408 -2.072 1.00 0.00 O ATOM 421 CB GLN A 31 -1.261 8.016 -3.885 1.00 0.00 C ATOM 422 CG GLN A 31 0.239 8.260 -3.909 1.00 0.00 C ATOM 423 CD GLN A 31 0.779 8.434 -5.315 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.141 8.038 -6.291 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.961 9.028 -5.426 1.00 0.00 N ATOM 0 H GLN A 31 -0.423 5.972 -2.757 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.477 8.266 -1.761 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.511 7.267 -4.636 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.775 8.935 -4.168 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.468 9.150 -3.323 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.747 7.423 -3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.455 9.341 -4.590 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.375 9.172 -6.347 1.00 0.00 H new ATOM 434 N THR A 32 -3.846 6.408 -3.096 1.00 0.00 N ATOM 435 CA THR A 32 -5.290 6.230 -3.180 1.00 0.00 C ATOM 436 C THR A 32 -5.946 6.410 -1.816 1.00 0.00 C ATOM 437 O THR A 32 -7.019 7.004 -1.705 1.00 0.00 O ATOM 438 CB THR A 32 -5.653 4.839 -3.732 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.238 3.823 -2.812 1.00 0.00 O ATOM 440 CG2 THR A 32 -4.996 4.605 -5.084 1.00 0.00 C ATOM 0 H THR A 32 -3.303 5.640 -3.491 1.00 0.00 H new ATOM 0 HA THR A 32 -5.664 6.993 -3.863 1.00 0.00 H new ATOM 0 HB THR A 32 -6.735 4.794 -3.859 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.261 3.748 -2.827 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.267 3.616 -5.454 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.337 5.362 -5.790 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.913 4.669 -4.978 1.00 0.00 H new ATOM 448 N HIS A 33 -5.295 5.894 -0.778 1.00 0.00 N ATOM 449 CA HIS A 33 -5.815 6.000 0.580 1.00 0.00 C ATOM 450 C HIS A 33 -5.970 7.461 0.991 1.00 0.00 C ATOM 451 O HIS A 33 -6.736 7.783 1.898 1.00 0.00 O ATOM 452 CB HIS A 33 -4.891 5.277 1.561 1.00 0.00 C ATOM 453 CG HIS A 33 -5.018 3.785 1.515 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.225 3.129 1.634 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.080 2.821 1.361 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.024 1.825 1.557 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.731 1.612 1.391 1.00 0.00 N ATOM 0 H HIS A 33 -4.407 5.398 -0.852 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.798 5.529 0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.859 5.552 1.345 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.108 5.621 2.572 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.018 2.974 1.238 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.787 1.063 1.619 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.288 0.698 1.300 1.00 0.00 H new