USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 138:sc= 0.296 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.644 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -0.89 F(o=-6.8,f=-6.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.87! C(o=-6.1!,f=-7.4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.309 F(o=-2.2,f=-0.31) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.271 X(o=-0.27,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.17) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.226 -6.024 -2.117 1.00 0.00 N ATOM 120 CA LYS A 11 10.814 -6.321 -1.906 1.00 0.00 C ATOM 121 C LYS A 11 10.062 -6.353 -3.233 1.00 0.00 C ATOM 122 O LYS A 11 10.247 -5.499 -4.100 1.00 0.00 O ATOM 123 CB LYS A 11 10.186 -5.281 -0.976 1.00 0.00 C ATOM 124 CG LYS A 11 10.256 -5.658 0.494 1.00 0.00 C ATOM 125 CD LYS A 11 11.524 -5.130 1.145 1.00 0.00 C ATOM 126 CE LYS A 11 11.948 -5.996 2.321 1.00 0.00 C ATOM 127 NZ LYS A 11 12.867 -5.269 3.241 1.00 0.00 N ATOM 0 HA LYS A 11 10.740 -7.305 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.689 -4.325 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.142 -5.138 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.385 -5.259 1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.219 -6.743 0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.326 -5.097 0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.361 -4.107 1.485 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.064 -6.320 2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.441 -6.895 1.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.133 -5.892 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.722 -4.982 2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.388 -4.424 3.614 1.00 0.00 H new ATOM 141 N PRO A 12 9.190 -7.360 -3.396 1.00 0.00 N ATOM 142 CA PRO A 12 8.391 -7.525 -4.613 1.00 0.00 C ATOM 143 C PRO A 12 7.322 -6.447 -4.756 1.00 0.00 C ATOM 144 O PRO A 12 7.145 -5.873 -5.830 1.00 0.00 O ATOM 145 CB PRO A 12 7.743 -8.899 -4.428 1.00 0.00 C ATOM 146 CG PRO A 12 7.699 -9.102 -2.953 1.00 0.00 C ATOM 147 CD PRO A 12 8.918 -8.414 -2.404 1.00 0.00 C ATOM 0 HA PRO A 12 8.999 -7.443 -5.514 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.743 -8.927 -4.861 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.324 -9.680 -4.918 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.788 -8.680 -2.528 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.705 -10.163 -2.705 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.732 -7.996 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.758 -9.102 -2.307 1.00 0.00 H new ATOM 155 N TYR A 13 6.612 -6.177 -3.666 1.00 0.00 N ATOM 156 CA TYR A 13 5.559 -5.168 -3.670 1.00 0.00 C ATOM 157 C TYR A 13 6.145 -3.768 -3.515 1.00 0.00 C ATOM 158 O TYR A 13 6.998 -3.532 -2.660 1.00 0.00 O ATOM 159 CB TYR A 13 4.557 -5.442 -2.547 1.00 0.00 C ATOM 160 CG TYR A 13 3.897 -6.798 -2.643 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.744 -6.981 -3.397 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.425 -7.899 -1.979 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.137 -8.218 -3.486 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.826 -9.140 -2.063 1.00 0.00 C ATOM 165 CZ TYR A 13 2.681 -9.295 -2.817 1.00 0.00 C ATOM 166 OH TYR A 13 2.080 -10.529 -2.905 1.00 0.00 O ATOM 0 H TYR A 13 6.746 -6.643 -2.769 1.00 0.00 H new ATOM 0 HA TYR A 13 5.043 -5.221 -4.629 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.069 -5.363 -1.588 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.787 -4.671 -2.562 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.315 -6.141 -3.923 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.320 -7.782 -1.386 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.241 -8.342 -4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.251 -9.985 -1.541 1.00 0.00 H new ATOM 0 HH TYR A 13 2.589 -11.179 -2.377 1.00 0.00 H new ATOM 176 N GLU A 14 5.679 -2.843 -4.348 1.00 0.00 N ATOM 177 CA GLU A 14 6.156 -1.466 -4.304 1.00 0.00 C ATOM 178 C GLU A 14 4.990 -0.483 -4.366 1.00 0.00 C ATOM 179 O GLU A 14 3.976 -0.746 -5.012 1.00 0.00 O ATOM 180 CB GLU A 14 7.123 -1.200 -5.459 1.00 0.00 C ATOM 181 CG GLU A 14 8.584 -1.392 -5.087 1.00 0.00 C ATOM 182 CD GLU A 14 9.423 -1.880 -6.251 1.00 0.00 C ATOM 183 OE1 GLU A 14 8.892 -2.637 -7.090 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.612 -1.504 -6.323 1.00 0.00 O ATOM 0 H GLU A 14 4.972 -3.022 -5.061 1.00 0.00 H new ATOM 0 HA GLU A 14 6.681 -1.321 -3.360 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.878 -1.864 -6.287 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.979 -0.180 -5.815 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.989 -0.448 -4.723 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.655 -2.107 -4.268 1.00 0.00 H new ATOM 191 N CYS A 15 5.142 0.650 -3.688 1.00 0.00 N ATOM 192 CA CYS A 15 4.103 1.672 -3.664 1.00 0.00 C ATOM 193 C CYS A 15 4.105 2.480 -4.958 1.00 0.00 C ATOM 194 O CYS A 15 5.132 3.027 -5.359 1.00 0.00 O ATOM 195 CB CYS A 15 4.303 2.604 -2.467 1.00 0.00 C ATOM 196 SG CYS A 15 2.863 3.657 -2.096 1.00 0.00 S ATOM 0 H CYS A 15 5.975 0.883 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 15 3.139 1.173 -3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.537 2.004 -1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.167 3.241 -2.657 1.00 0.00 H new ATOM 0 HG CYS A 15 2.681 3.706 -0.810 1.00 0.00 H new ATOM 201 N SER A 16 2.947 2.551 -5.607 1.00 0.00 N ATOM 202 CA SER A 16 2.815 3.289 -6.858 1.00 0.00 C ATOM 203 C SER A 16 2.586 4.774 -6.591 1.00 0.00 C ATOM 204 O SER A 16 2.161 5.515 -7.476 1.00 0.00 O ATOM 205 CB SER A 16 1.661 2.725 -7.689 1.00 0.00 C ATOM 206 OG SER A 16 2.002 1.468 -8.248 1.00 0.00 O ATOM 0 H SER A 16 2.087 2.106 -5.287 1.00 0.00 H new ATOM 0 HA SER A 16 3.744 3.177 -7.417 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.775 2.620 -7.063 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.407 3.424 -8.486 1.00 0.00 H new ATOM 0 HG SER A 16 1.248 1.128 -8.773 1.00 0.00 H new ATOM 212 N GLU A 17 2.871 5.199 -5.364 1.00 0.00 N ATOM 213 CA GLU A 17 2.695 6.594 -4.980 1.00 0.00 C ATOM 214 C GLU A 17 4.038 7.243 -4.658 1.00 0.00 C ATOM 215 O GLU A 17 4.311 8.371 -5.071 1.00 0.00 O ATOM 216 CB GLU A 17 1.762 6.700 -3.771 1.00 0.00 C ATOM 217 CG GLU A 17 0.507 5.854 -3.896 1.00 0.00 C ATOM 218 CD GLU A 17 -0.620 6.582 -4.602 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.649 7.829 -4.542 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.473 5.905 -5.214 1.00 0.00 O ATOM 0 H GLU A 17 3.224 4.598 -4.620 1.00 0.00 H new ATOM 0 HA GLU A 17 2.248 7.122 -5.822 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.306 6.399 -2.876 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.475 7.743 -3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.742 4.940 -4.442 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.175 5.555 -2.902 1.00 0.00 H new ATOM 227 N CYS A 18 4.874 6.523 -3.916 1.00 0.00 N ATOM 228 CA CYS A 18 6.188 7.027 -3.537 1.00 0.00 C ATOM 229 C CYS A 18 7.291 6.096 -4.031 1.00 0.00 C ATOM 230 O CYS A 18 8.371 6.544 -4.414 1.00 0.00 O ATOM 231 CB CYS A 18 6.279 7.182 -2.017 1.00 0.00 C ATOM 232 SG CYS A 18 6.061 5.625 -1.097 1.00 0.00 S ATOM 0 H CYS A 18 4.664 5.588 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 18 6.324 8.002 -4.004 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.249 7.609 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.522 7.894 -1.689 1.00 0.00 H new ATOM 0 HG CYS A 18 4.960 5.047 -1.477 1.00 0.00 H new ATOM 237 N GLY A 19 7.010 4.796 -4.019 1.00 0.00 N ATOM 238 CA GLY A 19 7.988 3.822 -4.468 1.00 0.00 C ATOM 239 C GLY A 19 8.440 2.899 -3.354 1.00 0.00 C ATOM 240 O GLY A 19 9.410 2.157 -3.508 1.00 0.00 O ATOM 0 H GLY A 19 6.123 4.400 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.561 3.229 -5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.853 4.343 -4.878 1.00 0.00 H new ATOM 244 N LYS A 20 7.737 2.945 -2.228 1.00 0.00 N ATOM 245 CA LYS A 20 8.071 2.107 -1.082 1.00 0.00 C ATOM 246 C LYS A 20 8.167 0.641 -1.490 1.00 0.00 C ATOM 247 O LYS A 20 7.954 0.295 -2.652 1.00 0.00 O ATOM 248 CB LYS A 20 7.022 2.273 0.020 1.00 0.00 C ATOM 249 CG LYS A 20 7.504 1.828 1.390 1.00 0.00 C ATOM 250 CD LYS A 20 6.839 2.624 2.501 1.00 0.00 C ATOM 251 CE LYS A 20 7.652 2.573 3.786 1.00 0.00 C ATOM 252 NZ LYS A 20 7.274 3.665 4.725 1.00 0.00 N ATOM 0 H LYS A 20 6.932 3.554 -2.084 1.00 0.00 H new ATOM 0 HA LYS A 20 9.042 2.425 -0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.724 3.320 0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.133 1.701 -0.247 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.292 0.767 1.524 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.586 1.948 1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.719 3.661 2.186 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.840 2.229 2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.503 1.609 4.272 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.713 2.650 3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.850 3.596 5.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.440 4.586 4.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.268 3.577 4.973 1.00 0.00 H new ATOM 266 N ALA A 21 8.487 -0.217 -0.527 1.00 0.00 N ATOM 267 CA ALA A 21 8.607 -1.647 -0.786 1.00 0.00 C ATOM 268 C ALA A 21 8.025 -2.463 0.363 1.00 0.00 C ATOM 269 O ALA A 21 7.968 -1.999 1.502 1.00 0.00 O ATOM 270 CB ALA A 21 10.064 -2.021 -1.017 1.00 0.00 C ATOM 0 H ALA A 21 8.668 0.053 0.440 1.00 0.00 H new ATOM 0 HA ALA A 21 8.037 -1.878 -1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.139 -3.091 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.449 -1.470 -1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.649 -1.769 -0.132 1.00 0.00 H new ATOM 276 N PHE A 22 7.594 -3.683 0.057 1.00 0.00 N ATOM 277 CA PHE A 22 7.015 -4.564 1.064 1.00 0.00 C ATOM 278 C PHE A 22 7.211 -6.029 0.683 1.00 0.00 C ATOM 279 O PHE A 22 7.471 -6.349 -0.477 1.00 0.00 O ATOM 280 CB PHE A 22 5.525 -4.265 1.237 1.00 0.00 C ATOM 281 CG PHE A 22 5.227 -2.811 1.467 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.214 -1.917 0.408 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.961 -2.338 2.742 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.941 -0.579 0.616 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.687 -1.000 2.956 1.00 0.00 C ATOM 286 CZ PHE A 22 4.678 -0.119 1.892 1.00 0.00 C ATOM 0 H PHE A 22 7.635 -4.083 -0.880 1.00 0.00 H new ATOM 0 HA PHE A 22 7.527 -4.381 2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.990 -4.601 0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.142 -4.843 2.078 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.420 -2.271 -0.592 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.968 -3.022 3.578 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.933 0.107 -0.218 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.480 -0.644 3.954 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.466 0.927 2.057 1.00 0.00 H new ATOM 296 N ILE A 23 7.084 -6.912 1.667 1.00 0.00 N ATOM 297 CA ILE A 23 7.247 -8.342 1.436 1.00 0.00 C ATOM 298 C ILE A 23 5.943 -8.973 0.958 1.00 0.00 C ATOM 299 O ILE A 23 5.942 -9.810 0.055 1.00 0.00 O ATOM 300 CB ILE A 23 7.720 -9.068 2.709 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.077 -8.523 3.159 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.800 -10.568 2.464 1.00 0.00 C ATOM 303 CD1 ILE A 23 10.213 -8.888 2.230 1.00 0.00 C ATOM 0 H ILE A 23 6.869 -6.663 2.632 1.00 0.00 H new ATOM 0 HA ILE A 23 8.007 -8.452 0.662 1.00 0.00 H new ATOM 0 HB ILE A 23 6.996 -8.887 3.503 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.016 -7.437 3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.299 -8.901 4.157 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.136 -11.068 3.373 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.816 -10.944 2.186 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.506 -10.768 1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.144 -8.468 2.611 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.301 -9.973 2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.014 -8.486 1.237 1.00 0.00 H new ATOM 315 N ARG A 24 4.836 -8.564 1.569 1.00 0.00 N ATOM 316 CA ARG A 24 3.525 -9.089 1.205 1.00 0.00 C ATOM 317 C ARG A 24 2.572 -7.958 0.829 1.00 0.00 C ATOM 318 O ARG A 24 2.595 -6.887 1.433 1.00 0.00 O ATOM 319 CB ARG A 24 2.939 -9.901 2.362 1.00 0.00 C ATOM 320 CG ARG A 24 3.906 -10.919 2.943 1.00 0.00 C ATOM 321 CD ARG A 24 3.282 -11.683 4.100 1.00 0.00 C ATOM 322 NE ARG A 24 2.059 -12.375 3.702 1.00 0.00 N ATOM 323 CZ ARG A 24 2.048 -13.545 3.073 1.00 0.00 C ATOM 324 NH1 ARG A 24 3.188 -14.151 2.772 1.00 0.00 N ATOM 325 NH2 ARG A 24 0.894 -14.112 2.744 1.00 0.00 N ATOM 0 H ARG A 24 4.820 -7.871 2.318 1.00 0.00 H new ATOM 0 HA ARG A 24 3.649 -9.739 0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.626 -9.218 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.045 -10.419 2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.210 -11.619 2.165 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.808 -10.412 3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.000 -12.407 4.485 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.059 -10.992 4.913 1.00 0.00 H new ATOM 0 HE ARG A 24 1.164 -11.936 3.919 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.077 -13.719 3.023 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.176 -15.049 2.289 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.015 -13.649 2.974 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.887 -15.010 2.261 1.00 0.00 H new ATOM 339 N ASN A 25 1.736 -8.205 -0.174 1.00 0.00 N ATOM 340 CA ASN A 25 0.775 -7.208 -0.632 1.00 0.00 C ATOM 341 C ASN A 25 0.031 -6.588 0.547 1.00 0.00 C ATOM 342 O ASN A 25 0.022 -5.368 0.716 1.00 0.00 O ATOM 343 CB ASN A 25 -0.223 -7.839 -1.604 1.00 0.00 C ATOM 344 CG ASN A 25 -0.747 -6.844 -2.621 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.838 -5.581 -2.221 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -1.067 -7.208 -3.753 1.00 0.00 N flip ATOM 0 H ASN A 25 1.704 -9.087 -0.685 1.00 0.00 H new ATOM 0 HA ASN A 25 1.325 -6.420 -1.147 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.256 -8.668 -2.124 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.059 -8.255 -1.043 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.980 -8.189 -4.017 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.419 -6.528 -4.427 1.00 0.00 H new ATOM 353 N SER A 26 -0.590 -7.436 1.361 1.00 0.00 N ATOM 354 CA SER A 26 -1.339 -6.971 2.522 1.00 0.00 C ATOM 355 C SER A 26 -0.619 -5.813 3.206 1.00 0.00 C ATOM 356 O SER A 26 -1.252 -4.894 3.723 1.00 0.00 O ATOM 357 CB SER A 26 -1.543 -8.117 3.515 1.00 0.00 C ATOM 358 OG SER A 26 -2.697 -7.904 4.309 1.00 0.00 O ATOM 0 H SER A 26 -0.589 -8.449 1.238 1.00 0.00 H new ATOM 0 HA SER A 26 -2.312 -6.619 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.639 -9.058 2.974 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.667 -8.206 4.157 1.00 0.00 H new ATOM 0 HG SER A 26 -2.806 -8.651 4.934 1.00 0.00 H new ATOM 364 N GLN A 27 0.709 -5.866 3.203 1.00 0.00 N ATOM 365 CA GLN A 27 1.517 -4.822 3.823 1.00 0.00 C ATOM 366 C GLN A 27 1.423 -3.521 3.034 1.00 0.00 C ATOM 367 O GLN A 27 1.096 -2.469 3.587 1.00 0.00 O ATOM 368 CB GLN A 27 2.976 -5.268 3.922 1.00 0.00 C ATOM 369 CG GLN A 27 3.151 -6.645 4.542 1.00 0.00 C ATOM 370 CD GLN A 27 4.450 -6.778 5.312 1.00 0.00 C ATOM 371 OE1 GLN A 27 4.484 -7.354 6.400 1.00 0.00 O ATOM 372 NE2 GLN A 27 5.529 -6.245 4.751 1.00 0.00 N ATOM 0 H GLN A 27 1.248 -6.620 2.778 1.00 0.00 H new ATOM 0 HA GLN A 27 1.130 -4.646 4.827 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.415 -5.269 2.924 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.531 -4.539 4.513 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.314 -6.847 5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.120 -7.400 3.756 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.456 -5.777 3.848 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.431 -6.304 5.223 1.00 0.00 H new ATOM 381 N LEU A 28 1.711 -3.597 1.740 1.00 0.00 N ATOM 382 CA LEU A 28 1.659 -2.424 0.873 1.00 0.00 C ATOM 383 C LEU A 28 0.298 -1.743 0.960 1.00 0.00 C ATOM 384 O LEU A 28 0.208 -0.549 1.250 1.00 0.00 O ATOM 385 CB LEU A 28 1.952 -2.822 -0.574 1.00 0.00 C ATOM 386 CG LEU A 28 1.531 -1.815 -1.645 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.275 -0.501 -1.463 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.777 -2.381 -3.036 1.00 0.00 C ATOM 0 H LEU A 28 1.983 -4.459 1.267 1.00 0.00 H new ATOM 0 HA LEU A 28 2.419 -1.719 1.210 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.023 -2.999 -0.671 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.452 -3.769 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 28 0.464 -1.623 -1.537 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.963 0.204 -2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.048 -0.088 -0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.348 -0.676 -1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.472 -1.651 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.837 -2.603 -3.156 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.198 -3.296 -3.164 1.00 0.00 H new ATOM 400 N ILE A 29 -0.759 -2.509 0.710 1.00 0.00 N ATOM 401 CA ILE A 29 -2.115 -1.979 0.763 1.00 0.00 C ATOM 402 C ILE A 29 -2.289 -1.028 1.943 1.00 0.00 C ATOM 403 O ILE A 29 -2.681 0.126 1.771 1.00 0.00 O ATOM 404 CB ILE A 29 -3.157 -3.109 0.872 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.067 -4.033 -0.344 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.557 -2.528 1.000 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.753 -5.366 -0.141 1.00 0.00 C ATOM 0 H ILE A 29 -0.702 -3.498 0.469 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.277 -1.434 -0.167 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.945 -3.694 1.767 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.511 -3.532 -1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.017 -4.206 -0.582 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.282 -3.339 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.613 -1.906 1.894 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.781 -1.922 0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.649 -5.970 -1.043 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.294 -5.887 0.699 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.810 -5.203 0.067 1.00 0.00 H new ATOM 419 N VAL A 30 -1.991 -1.521 3.141 1.00 0.00 N ATOM 420 CA VAL A 30 -2.110 -0.714 4.350 1.00 0.00 C ATOM 421 C VAL A 30 -1.383 0.617 4.197 1.00 0.00 C ATOM 422 O VAL A 30 -1.834 1.645 4.703 1.00 0.00 O ATOM 423 CB VAL A 30 -1.548 -1.456 5.577 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.603 -0.567 6.810 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.309 -2.752 5.811 1.00 0.00 C ATOM 0 H VAL A 30 -1.666 -2.475 3.300 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.173 -0.528 4.503 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.504 -1.704 5.383 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.202 -1.108 7.667 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.010 0.331 6.638 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.637 -0.286 7.010 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.898 -3.263 6.682 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.362 -2.530 5.984 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.213 -3.394 4.935 1.00 0.00 H new ATOM 435 N HIS A 31 -0.254 0.591 3.495 1.00 0.00 N ATOM 436 CA HIS A 31 0.536 1.796 3.274 1.00 0.00 C ATOM 437 C HIS A 31 -0.046 2.626 2.133 1.00 0.00 C ATOM 438 O HIS A 31 0.234 3.819 2.016 1.00 0.00 O ATOM 439 CB HIS A 31 1.988 1.430 2.964 1.00 0.00 C ATOM 440 CG HIS A 31 2.839 2.608 2.601 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.176 3.118 1.393 1.00 0.00 N flip ATOM 442 CD2 HIS A 31 3.454 3.410 3.539 1.00 0.00 C flip ATOM 443 CE1 HIS A 31 3.980 4.207 1.621 1.00 0.00 C flip ATOM 444 NE2 HIS A 31 4.132 4.362 2.924 1.00 0.00 N flip ATOM 0 H HIS A 31 0.134 -0.251 3.070 1.00 0.00 H new ATOM 0 HA HIS A 31 0.506 2.392 4.186 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.422 0.933 3.832 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.006 0.713 2.143 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.391 3.280 4.609 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.417 4.835 0.859 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.680 5.093 3.378 1.00 0.00 H new ATOM 452 N GLN A 32 -0.856 1.987 1.296 1.00 0.00 N ATOM 453 CA GLN A 32 -1.476 2.666 0.165 1.00 0.00 C ATOM 454 C GLN A 32 -2.789 3.323 0.577 1.00 0.00 C ATOM 455 O GLN A 32 -3.238 4.282 -0.050 1.00 0.00 O ATOM 456 CB GLN A 32 -1.723 1.679 -0.977 1.00 0.00 C ATOM 457 CG GLN A 32 -0.446 1.153 -1.613 1.00 0.00 C ATOM 458 CD GLN A 32 -0.694 0.477 -2.947 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.518 -0.432 -3.052 1.00 0.00 O ATOM 460 NE2 GLN A 32 0.020 0.918 -3.976 1.00 0.00 N ATOM 0 H GLN A 32 -1.098 1.000 1.380 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.793 3.444 -0.177 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.304 0.838 -0.600 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.327 2.166 -1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.252 1.978 -1.752 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.029 0.445 -0.934 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.692 1.674 -3.844 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.104 0.501 -4.899 1.00 0.00 H new ATOM 469 N ARG A 33 -3.400 2.801 1.635 1.00 0.00 N ATOM 470 CA ARG A 33 -4.662 3.336 2.130 1.00 0.00 C ATOM 471 C ARG A 33 -4.555 4.837 2.382 1.00 0.00 C ATOM 472 O ARG A 33 -5.496 5.590 2.126 1.00 0.00 O ATOM 473 CB ARG A 33 -5.074 2.620 3.418 1.00 0.00 C ATOM 474 CG ARG A 33 -5.400 1.148 3.219 1.00 0.00 C ATOM 475 CD ARG A 33 -6.136 0.574 4.420 1.00 0.00 C ATOM 476 NE ARG A 33 -7.534 0.994 4.458 1.00 0.00 N ATOM 477 CZ ARG A 33 -7.960 2.073 5.105 1.00 0.00 C ATOM 478 NH1 ARG A 33 -7.100 2.836 5.766 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.248 2.391 5.093 1.00 0.00 N ATOM 0 H ARG A 33 -3.041 2.008 2.166 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.423 3.166 1.368 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.269 2.710 4.147 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.944 3.122 3.841 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.011 1.027 2.324 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.479 0.589 3.054 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.085 -0.514 4.390 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.637 0.891 5.336 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.221 0.428 3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.109 2.595 5.778 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.430 3.664 6.262 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.913 1.807 4.586 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.573 3.220 5.590 1.00 0.00 H new ATOM 493 N THR A 34 -3.403 5.266 2.887 1.00 0.00 N ATOM 494 CA THR A 34 -3.173 6.676 3.175 1.00 0.00 C ATOM 495 C THR A 34 -2.988 7.477 1.892 1.00 0.00 C ATOM 496 O THR A 34 -3.447 8.615 1.786 1.00 0.00 O ATOM 497 CB THR A 34 -1.935 6.872 4.071 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.818 8.247 4.451 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.670 6.430 3.351 1.00 0.00 C ATOM 0 H THR A 34 -2.614 4.657 3.105 1.00 0.00 H new ATOM 0 HA THR A 34 -4.056 7.038 3.702 1.00 0.00 H new ATOM 0 HB THR A 34 -2.059 6.258 4.963 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.030 8.363 5.022 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.191 6.578 4.003 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.750 5.375 3.089 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.543 7.020 2.443 1.00 0.00 H new ATOM 507 N HIS A 35 -2.314 6.876 0.916 1.00 0.00 N ATOM 508 CA HIS A 35 -2.071 7.534 -0.363 1.00 0.00 C ATOM 509 C HIS A 35 -3.378 7.752 -1.119 1.00 0.00 C ATOM 510 O HIS A 35 -3.546 8.757 -1.809 1.00 0.00 O ATOM 511 CB HIS A 35 -1.109 6.703 -1.212 1.00 0.00 C ATOM 512 CG HIS A 35 0.334 7.029 -0.976 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.900 8.236 -1.329 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.326 6.299 -0.417 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.179 8.233 -0.999 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.463 7.069 -0.443 1.00 0.00 N ATOM 0 H HIS A 35 -1.927 5.935 0.987 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.621 8.507 -0.164 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.273 5.646 -1.002 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.340 6.859 -2.266 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.240 5.297 -0.023 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.874 9.044 -1.157 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.378 6.788 -0.090 1.00 0.00 H new