USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 1:sc= 0.125 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.534 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 165:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.73! X(o=-4.8!,f=-5.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.633 K(o=-4.8,f=-5.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.434 USER MOD Single : A 27 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.4!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.219 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.850 -1.104 -5.717 1.00 0.00 N ATOM 125 CA PRO A 12 -10.178 -0.077 -6.710 1.00 0.00 C ATOM 126 C PRO A 12 -8.982 0.806 -7.047 1.00 0.00 C ATOM 127 O PRO A 12 -9.063 1.669 -7.921 1.00 0.00 O ATOM 128 CB PRO A 12 -11.272 0.744 -6.022 1.00 0.00 C ATOM 129 CG PRO A 12 -11.035 0.546 -4.565 1.00 0.00 C ATOM 130 CD PRO A 12 -10.497 -0.850 -4.418 1.00 0.00 C ATOM 0 HA PRO A 12 -10.486 -0.512 -7.661 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.206 1.797 -6.294 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.265 0.401 -6.312 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.326 1.280 -4.182 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.958 0.670 -3.999 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.787 -0.922 -3.594 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.292 -1.568 -4.218 1.00 0.00 H new ATOM 138 N TYR A 13 -7.874 0.585 -6.349 1.00 0.00 N ATOM 139 CA TYR A 13 -6.661 1.363 -6.574 1.00 0.00 C ATOM 140 C TYR A 13 -5.430 0.605 -6.088 1.00 0.00 C ATOM 141 O TYR A 13 -5.443 -0.001 -5.016 1.00 0.00 O ATOM 142 CB TYR A 13 -6.757 2.713 -5.861 1.00 0.00 C ATOM 143 CG TYR A 13 -7.947 3.541 -6.290 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.918 4.277 -7.468 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.101 3.587 -5.517 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.003 5.036 -7.863 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.191 4.342 -5.905 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.137 5.065 -7.078 1.00 0.00 C ATOM 149 OH TYR A 13 -11.220 5.818 -7.469 1.00 0.00 O ATOM 0 H TYR A 13 -7.790 -0.126 -5.623 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.561 1.532 -7.646 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.812 2.543 -4.786 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.845 3.279 -6.048 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.032 4.256 -8.086 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.146 3.023 -4.597 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.963 5.603 -8.781 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.081 4.366 -5.293 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.937 5.729 -6.806 1.00 0.00 H new ATOM 159 N ILE A 14 -4.367 0.644 -6.884 1.00 0.00 N ATOM 160 CA ILE A 14 -3.126 -0.037 -6.536 1.00 0.00 C ATOM 161 C ILE A 14 -1.913 0.742 -7.033 1.00 0.00 C ATOM 162 O ILE A 14 -1.697 0.873 -8.238 1.00 0.00 O ATOM 163 CB ILE A 14 -3.083 -1.461 -7.120 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.242 -2.296 -6.572 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.750 -2.123 -6.803 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.549 -2.066 -7.299 1.00 0.00 C ATOM 0 H ILE A 14 -4.340 1.140 -7.775 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.094 -0.098 -5.448 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.187 -1.397 -8.203 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.981 -3.352 -6.637 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.378 -2.065 -5.515 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.735 -3.129 -7.222 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.940 -1.537 -7.237 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.619 -2.178 -5.722 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.326 -2.690 -6.857 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.834 -1.017 -7.213 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.430 -2.324 -8.351 1.00 0.00 H new ATOM 178 N CYS A 15 -1.122 1.255 -6.096 1.00 0.00 N ATOM 179 CA CYS A 15 0.071 2.020 -6.437 1.00 0.00 C ATOM 180 C CYS A 15 0.890 1.302 -7.507 1.00 0.00 C ATOM 181 O CYS A 15 1.544 0.297 -7.231 1.00 0.00 O ATOM 182 CB CYS A 15 0.929 2.250 -5.191 1.00 0.00 C ATOM 183 SG CYS A 15 2.291 3.435 -5.435 1.00 0.00 S ATOM 0 H CYS A 15 -1.286 1.154 -5.094 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.247 2.984 -6.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.290 2.608 -4.384 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.345 1.296 -4.868 1.00 0.00 H new ATOM 0 HG CYS A 15 2.256 3.892 -6.652 1.00 0.00 H new ATOM 188 N ALA A 16 0.849 1.827 -8.727 1.00 0.00 N ATOM 189 CA ALA A 16 1.588 1.238 -9.837 1.00 0.00 C ATOM 190 C ALA A 16 3.052 1.664 -9.808 1.00 0.00 C ATOM 191 O ALA A 16 3.641 1.962 -10.846 1.00 0.00 O ATOM 192 CB ALA A 16 0.949 1.628 -11.162 1.00 0.00 C ATOM 0 H ALA A 16 0.312 2.659 -8.972 1.00 0.00 H new ATOM 0 HA ALA A 16 1.550 0.154 -9.733 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.511 1.181 -11.982 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.080 1.269 -11.189 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.958 2.713 -11.265 1.00 0.00 H new ATOM 198 N GLU A 17 3.633 1.689 -8.612 1.00 0.00 N ATOM 199 CA GLU A 17 5.028 2.080 -8.450 1.00 0.00 C ATOM 200 C GLU A 17 5.784 1.059 -7.604 1.00 0.00 C ATOM 201 O GLU A 17 6.958 0.781 -7.848 1.00 0.00 O ATOM 202 CB GLU A 17 5.122 3.463 -7.803 1.00 0.00 C ATOM 203 CG GLU A 17 4.750 4.600 -8.741 1.00 0.00 C ATOM 204 CD GLU A 17 3.289 4.568 -9.146 1.00 0.00 C ATOM 205 OE1 GLU A 17 2.443 4.240 -8.287 1.00 0.00 O ATOM 206 OE2 GLU A 17 2.991 4.870 -10.321 1.00 0.00 O ATOM 0 H GLU A 17 3.160 1.443 -7.743 1.00 0.00 H new ATOM 0 HA GLU A 17 5.485 2.118 -9.439 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.467 3.493 -6.932 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.139 3.618 -7.443 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.968 5.552 -8.257 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.372 4.547 -9.634 1.00 0.00 H new ATOM 213 N CYS A 18 5.102 0.504 -6.607 1.00 0.00 N ATOM 214 CA CYS A 18 5.707 -0.484 -5.723 1.00 0.00 C ATOM 215 C CYS A 18 4.841 -1.739 -5.637 1.00 0.00 C ATOM 216 O CYS A 18 5.345 -2.859 -5.703 1.00 0.00 O ATOM 217 CB CYS A 18 5.909 0.106 -4.326 1.00 0.00 C ATOM 218 SG CYS A 18 4.372 0.665 -3.525 1.00 0.00 S ATOM 0 H CYS A 18 4.129 0.722 -6.392 1.00 0.00 H new ATOM 0 HA CYS A 18 6.677 -0.760 -6.137 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.385 -0.643 -3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.597 0.949 -4.395 1.00 0.00 H new ATOM 0 HG CYS A 18 4.646 1.146 -2.349 1.00 0.00 H new ATOM 223 N GLY A 19 3.535 -1.541 -5.488 1.00 0.00 N ATOM 224 CA GLY A 19 2.620 -2.663 -5.396 1.00 0.00 C ATOM 225 C GLY A 19 1.764 -2.612 -4.146 1.00 0.00 C ATOM 226 O GLY A 19 1.635 -3.606 -3.431 1.00 0.00 O ATOM 0 H GLY A 19 3.094 -0.623 -5.429 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.975 -2.675 -6.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.188 -3.593 -5.406 1.00 0.00 H new ATOM 230 N LYS A 20 1.177 -1.450 -3.880 1.00 0.00 N ATOM 231 CA LYS A 20 0.329 -1.271 -2.708 1.00 0.00 C ATOM 232 C LYS A 20 -1.146 -1.284 -3.097 1.00 0.00 C ATOM 233 O LYS A 20 -1.490 -1.518 -4.255 1.00 0.00 O ATOM 234 CB LYS A 20 0.670 0.043 -2.002 1.00 0.00 C ATOM 235 CG LYS A 20 1.967 -0.009 -1.213 1.00 0.00 C ATOM 236 CD LYS A 20 1.730 -0.451 0.221 1.00 0.00 C ATOM 237 CE LYS A 20 3.015 -0.939 0.873 1.00 0.00 C ATOM 238 NZ LYS A 20 3.769 0.175 1.512 1.00 0.00 N ATOM 0 H LYS A 20 1.273 -0.617 -4.461 1.00 0.00 H new ATOM 0 HA LYS A 20 0.514 -2.101 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.738 0.838 -2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.145 0.306 -1.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.661 -0.697 -1.697 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.437 0.974 -1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.322 0.380 0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.986 -1.247 0.239 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.778 -1.694 1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.643 -1.420 0.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.489 -0.216 2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.233 0.747 0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.112 0.773 2.053 1.00 0.00 H new ATOM 252 N ALA A 21 -2.013 -1.029 -2.122 1.00 0.00 N ATOM 253 CA ALA A 21 -3.450 -1.008 -2.364 1.00 0.00 C ATOM 254 C ALA A 21 -4.140 0.026 -1.481 1.00 0.00 C ATOM 255 O ALA A 21 -3.821 0.160 -0.299 1.00 0.00 O ATOM 256 CB ALA A 21 -4.045 -2.388 -2.127 1.00 0.00 C ATOM 0 H ALA A 21 -1.745 -0.834 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.614 -0.727 -3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.119 -2.358 -2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.581 -3.105 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.862 -2.691 -1.096 1.00 0.00 H new ATOM 262 N PHE A 22 -5.086 0.757 -2.062 1.00 0.00 N ATOM 263 CA PHE A 22 -5.820 1.781 -1.328 1.00 0.00 C ATOM 264 C PHE A 22 -7.292 1.788 -1.729 1.00 0.00 C ATOM 265 O PHE A 22 -7.649 1.378 -2.834 1.00 0.00 O ATOM 266 CB PHE A 22 -5.204 3.159 -1.579 1.00 0.00 C ATOM 267 CG PHE A 22 -3.808 3.299 -1.043 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.746 2.663 -1.664 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.558 4.067 0.083 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.461 2.789 -1.172 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.275 4.198 0.579 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.225 3.559 -0.050 1.00 0.00 C ATOM 0 H PHE A 22 -5.362 0.659 -3.039 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.753 1.549 -0.265 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.194 3.354 -2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.838 3.920 -1.123 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.924 2.062 -2.543 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.376 4.569 0.579 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.642 2.286 -1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.094 4.799 1.458 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.221 3.661 0.335 1.00 0.00 H new ATOM 282 N THR A 23 -8.144 2.258 -0.823 1.00 0.00 N ATOM 283 CA THR A 23 -9.577 2.317 -1.080 1.00 0.00 C ATOM 284 C THR A 23 -9.950 3.597 -1.821 1.00 0.00 C ATOM 285 O THR A 23 -10.536 3.550 -2.903 1.00 0.00 O ATOM 286 CB THR A 23 -10.387 2.240 0.228 1.00 0.00 C ATOM 287 OG1 THR A 23 -10.089 1.021 0.917 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.880 2.317 -0.054 1.00 0.00 C ATOM 0 H THR A 23 -7.866 2.603 0.096 1.00 0.00 H new ATOM 0 HA THR A 23 -9.822 1.455 -1.701 1.00 0.00 H new ATOM 0 HB THR A 23 -10.108 3.088 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.606 0.980 1.748 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.431 2.261 0.885 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.108 3.259 -0.553 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.172 1.486 -0.697 1.00 0.00 H new ATOM 296 N ILE A 24 -9.607 4.737 -1.231 1.00 0.00 N ATOM 297 CA ILE A 24 -9.905 6.029 -1.837 1.00 0.00 C ATOM 298 C ILE A 24 -8.825 6.429 -2.837 1.00 0.00 C ATOM 299 O ILE A 24 -7.679 5.990 -2.737 1.00 0.00 O ATOM 300 CB ILE A 24 -10.037 7.133 -0.772 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.794 6.606 0.449 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.742 8.349 -1.354 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.644 7.478 1.676 1.00 0.00 C ATOM 0 H ILE A 24 -9.123 4.792 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.857 5.922 -2.357 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.038 7.433 -0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.852 6.520 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.439 5.602 0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.828 9.121 -0.589 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.167 8.735 -2.196 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.737 8.064 -1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.207 7.044 2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.591 7.544 1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.026 8.476 1.462 1.00 0.00 H new ATOM 315 N ARG A 25 -9.199 7.267 -3.799 1.00 0.00 N ATOM 316 CA ARG A 25 -8.262 7.727 -4.817 1.00 0.00 C ATOM 317 C ARG A 25 -7.167 8.591 -4.197 1.00 0.00 C ATOM 318 O ARG A 25 -5.998 8.491 -4.571 1.00 0.00 O ATOM 319 CB ARG A 25 -9.000 8.519 -5.898 1.00 0.00 C ATOM 320 CG ARG A 25 -8.097 9.005 -7.020 1.00 0.00 C ATOM 321 CD ARG A 25 -8.898 9.385 -8.255 1.00 0.00 C ATOM 322 NE ARG A 25 -8.037 9.674 -9.399 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.430 10.841 -9.586 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.588 11.822 -8.708 1.00 0.00 N ATOM 325 NH2 ARG A 25 -6.662 11.027 -10.651 1.00 0.00 N ATOM 0 H ARG A 25 -10.143 7.641 -3.895 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.797 6.851 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.787 7.894 -6.321 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.488 9.378 -5.438 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.522 9.866 -6.679 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.380 8.224 -7.276 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.578 8.573 -8.510 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.512 10.258 -8.034 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.894 8.940 -10.092 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.177 11.682 -7.887 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.121 12.717 -8.854 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.537 10.274 -11.327 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.196 11.923 -10.794 1.00 0.00 H new ATOM 339 N SER A 26 -7.554 9.438 -3.249 1.00 0.00 N ATOM 340 CA SER A 26 -6.606 10.322 -2.580 1.00 0.00 C ATOM 341 C SER A 26 -5.639 9.523 -1.711 1.00 0.00 C ATOM 342 O SER A 26 -4.422 9.654 -1.838 1.00 0.00 O ATOM 343 CB SER A 26 -7.350 11.348 -1.724 1.00 0.00 C ATOM 344 OG SER A 26 -7.809 10.767 -0.515 1.00 0.00 O ATOM 0 H SER A 26 -8.517 9.531 -2.927 1.00 0.00 H new ATOM 0 HA SER A 26 -6.032 10.845 -3.345 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.691 12.187 -1.501 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.196 11.748 -2.283 1.00 0.00 H new ATOM 0 HG SER A 26 -8.280 11.444 0.015 1.00 0.00 H new ATOM 350 N ASN A 27 -6.190 8.696 -0.829 1.00 0.00 N ATOM 351 CA ASN A 27 -5.377 7.877 0.062 1.00 0.00 C ATOM 352 C ASN A 27 -4.146 7.341 -0.664 1.00 0.00 C ATOM 353 O ASN A 27 -3.092 7.141 -0.058 1.00 0.00 O ATOM 354 CB ASN A 27 -6.203 6.714 0.615 1.00 0.00 C ATOM 355 CG ASN A 27 -5.730 6.269 1.986 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.992 6.985 2.662 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.155 5.082 2.402 1.00 0.00 N ATOM 0 H ASN A 27 -7.196 8.575 -0.712 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.045 8.504 0.889 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.250 7.011 0.674 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.149 5.873 -0.076 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.870 4.730 3.316 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.766 4.522 1.808 1.00 0.00 H new ATOM 364 N LEU A 28 -4.287 7.110 -1.964 1.00 0.00 N ATOM 365 CA LEU A 28 -3.187 6.597 -2.774 1.00 0.00 C ATOM 366 C LEU A 28 -2.260 7.727 -3.210 1.00 0.00 C ATOM 367 O LEU A 28 -1.041 7.632 -3.065 1.00 0.00 O ATOM 368 CB LEU A 28 -3.731 5.865 -4.003 1.00 0.00 C ATOM 369 CG LEU A 28 -2.693 5.436 -5.041 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.819 4.319 -4.492 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.377 4.997 -6.328 1.00 0.00 C ATOM 0 H LEU A 28 -5.152 7.270 -2.480 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.615 5.897 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.267 4.978 -3.665 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.460 6.510 -4.493 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.055 6.291 -5.265 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.087 4.027 -5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.302 4.668 -3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.442 3.461 -4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.624 4.695 -7.056 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.038 4.156 -6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.960 5.825 -6.731 1.00 0.00 H new ATOM 383 N ILE A 29 -2.845 8.795 -3.741 1.00 0.00 N ATOM 384 CA ILE A 29 -2.071 9.943 -4.195 1.00 0.00 C ATOM 385 C ILE A 29 -1.054 10.370 -3.142 1.00 0.00 C ATOM 386 O ILE A 29 0.078 10.732 -3.467 1.00 0.00 O ATOM 387 CB ILE A 29 -2.982 11.140 -4.527 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.831 10.835 -5.763 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.149 12.394 -4.746 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.616 12.026 -6.266 1.00 0.00 C ATOM 0 H ILE A 29 -3.853 8.889 -3.867 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.547 9.634 -5.099 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.651 11.314 -3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.181 10.476 -6.561 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.524 10.027 -5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.807 13.231 -4.980 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.584 12.618 -3.841 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.459 12.232 -5.574 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.194 11.736 -7.143 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.292 12.373 -5.484 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.928 12.828 -6.533 1.00 0.00 H new ATOM 402 N LYS A 30 -1.463 10.325 -1.879 1.00 0.00 N ATOM 403 CA LYS A 30 -0.587 10.704 -0.776 1.00 0.00 C ATOM 404 C LYS A 30 0.568 9.717 -0.635 1.00 0.00 C ATOM 405 O LYS A 30 1.710 10.112 -0.402 1.00 0.00 O ATOM 406 CB LYS A 30 -1.379 10.770 0.531 1.00 0.00 C ATOM 407 CG LYS A 30 -0.697 11.588 1.615 1.00 0.00 C ATOM 408 CD LYS A 30 -1.446 11.501 2.934 1.00 0.00 C ATOM 409 CE LYS A 30 -0.636 12.097 4.075 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.508 12.585 5.179 1.00 0.00 N ATOM 0 H LYS A 30 -2.396 10.030 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.175 11.689 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.362 11.197 0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.541 9.757 0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.324 11.233 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.633 12.630 1.300 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.397 12.026 2.849 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.676 10.459 3.155 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.053 11.346 4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.031 12.922 3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.918 12.984 5.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.149 13.319 4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.067 11.793 5.556 1.00 0.00 H new ATOM 424 N HIS A 31 0.262 8.431 -0.778 1.00 0.00 N ATOM 425 CA HIS A 31 1.275 7.388 -0.669 1.00 0.00 C ATOM 426 C HIS A 31 2.358 7.568 -1.728 1.00 0.00 C ATOM 427 O HIS A 31 3.547 7.602 -1.413 1.00 0.00 O ATOM 428 CB HIS A 31 0.633 6.007 -0.809 1.00 0.00 C ATOM 429 CG HIS A 31 1.623 4.907 -1.038 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.027 4.039 -0.045 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.290 4.534 -2.155 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.900 3.181 -0.541 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.078 3.460 -1.820 1.00 0.00 N ATOM 0 H HIS A 31 -0.679 8.087 -0.970 1.00 0.00 H new ATOM 0 HA HIS A 31 1.737 7.468 0.315 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.061 5.788 0.093 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.074 6.027 -1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.216 4.995 -3.129 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.386 2.386 0.006 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.699 2.959 -2.455 1.00 0.00 H new ATOM 441 N GLN A 32 1.938 7.683 -2.984 1.00 0.00 N ATOM 442 CA GLN A 32 2.873 7.858 -4.089 1.00 0.00 C ATOM 443 C GLN A 32 3.989 8.825 -3.709 1.00 0.00 C ATOM 444 O GLN A 32 5.082 8.783 -4.275 1.00 0.00 O ATOM 445 CB GLN A 32 2.138 8.370 -5.329 1.00 0.00 C ATOM 446 CG GLN A 32 1.478 7.269 -6.143 1.00 0.00 C ATOM 447 CD GLN A 32 1.146 7.706 -7.556 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.907 7.455 -8.491 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.004 8.365 -7.719 1.00 0.00 N ATOM 0 H GLN A 32 0.957 7.658 -3.261 1.00 0.00 H new ATOM 0 HA GLN A 32 3.318 6.889 -4.313 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.378 9.087 -5.020 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.843 8.906 -5.964 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.140 6.404 -6.181 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.564 6.950 -5.642 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.596 8.551 -6.916 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.272 8.685 -8.647 1.00 0.00 H new ATOM 458 N LYS A 33 3.707 9.698 -2.748 1.00 0.00 N ATOM 459 CA LYS A 33 4.687 10.676 -2.290 1.00 0.00 C ATOM 460 C LYS A 33 6.030 10.010 -2.008 1.00 0.00 C ATOM 461 O LYS A 33 7.064 10.433 -2.527 1.00 0.00 O ATOM 462 CB LYS A 33 4.182 11.385 -1.031 1.00 0.00 C ATOM 463 CG LYS A 33 2.965 12.261 -1.273 1.00 0.00 C ATOM 464 CD LYS A 33 3.357 13.618 -1.830 1.00 0.00 C ATOM 465 CE LYS A 33 3.700 14.599 -0.720 1.00 0.00 C ATOM 466 NZ LYS A 33 2.504 15.360 -0.262 1.00 0.00 N ATOM 0 H LYS A 33 2.807 9.748 -2.271 1.00 0.00 H new ATOM 0 HA LYS A 33 4.826 11.412 -3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.937 10.637 -0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.985 11.998 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.289 11.763 -1.968 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.420 12.394 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.213 13.506 -2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.538 14.017 -2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.130 14.058 0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.460 15.296 -1.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.780 16.018 0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.108 15.897 -1.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.788 14.697 0.099 1.00 0.00 H new ATOM 480 N ILE A 34 6.007 8.968 -1.185 1.00 0.00 N ATOM 481 CA ILE A 34 7.222 8.243 -0.837 1.00 0.00 C ATOM 482 C ILE A 34 8.058 7.943 -2.076 1.00 0.00 C ATOM 483 O ILE A 34 9.268 7.735 -1.987 1.00 0.00 O ATOM 484 CB ILE A 34 6.902 6.920 -0.115 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.259 5.927 -1.086 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.987 7.173 1.074 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.314 4.493 -0.608 1.00 0.00 C ATOM 0 H ILE A 34 5.160 8.607 -0.746 1.00 0.00 H new ATOM 0 HA ILE A 34 7.790 8.886 -0.165 1.00 0.00 H new ATOM 0 HB ILE A 34 7.833 6.490 0.253 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.218 6.209 -1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.760 5.999 -2.051 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.770 6.229 1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.478 7.849 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.056 7.622 0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.840 3.845 -1.345 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.354 4.193 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.788 4.406 0.343 1.00 0.00 H new ATOM 499 N HIS A 35 7.404 7.923 -3.234 1.00 0.00 N ATOM 500 CA HIS A 35 8.087 7.652 -4.493 1.00 0.00 C ATOM 501 C HIS A 35 8.589 8.945 -5.129 1.00 0.00 C ATOM 502 O HIS A 35 9.657 8.975 -5.741 1.00 0.00 O ATOM 503 CB HIS A 35 7.151 6.925 -5.459 1.00 0.00 C ATOM 504 CG HIS A 35 6.680 5.597 -4.951 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.522 4.669 -4.376 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.444 5.044 -4.933 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.826 3.602 -4.027 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.562 3.804 -4.354 1.00 0.00 N ATOM 0 H HIS A 35 6.402 8.091 -3.325 1.00 0.00 H new ATOM 0 HA HIS A 35 8.946 7.015 -4.282 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.285 7.557 -5.658 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.664 6.780 -6.409 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.535 5.494 -5.305 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.223 2.715 -3.555 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.798 3.146 -4.201 1.00 0.00 H new ATOM 516 N THR A 36 7.811 10.013 -4.981 1.00 0.00 N ATOM 517 CA THR A 36 8.176 11.307 -5.542 1.00 0.00 C ATOM 518 C THR A 36 9.031 12.108 -4.567 1.00 0.00 C ATOM 519 O THR A 36 8.847 13.315 -4.409 1.00 0.00 O ATOM 520 CB THR A 36 6.927 12.132 -5.908 1.00 0.00 C ATOM 521 OG1 THR A 36 6.223 12.509 -4.720 1.00 0.00 O ATOM 522 CG2 THR A 36 6.004 11.340 -6.821 1.00 0.00 C ATOM 0 H THR A 36 6.924 10.007 -4.477 1.00 0.00 H new ATOM 0 HA THR A 36 8.751 11.109 -6.447 1.00 0.00 H new ATOM 0 HB THR A 36 7.253 13.028 -6.436 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.432 13.034 -4.961 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.129 11.943 -7.066 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.534 11.080 -7.738 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.686 10.428 -6.315 1.00 0.00 H new