USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 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 12 CYS SG : rot 157:sc= -1.21! USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= -1.65! USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.03 X(o=-3.9,f=-3.6) USER MOD Set 1.4: A 31 CYS SG : rot 98:sc= -0.053 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.147 X(o=-0.15,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -1.1 F(o=-1.9,f=-1.1) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0248 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0664 X(o=-0.066,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -9.973 -1.734 1.558 1.00 0.00 N ATOM 121 CA TYR A 9 -8.616 -2.062 1.884 1.00 0.00 C ATOM 122 C TYR A 9 -8.253 -3.336 1.185 1.00 0.00 C ATOM 123 O TYR A 9 -9.125 -4.155 0.875 1.00 0.00 O ATOM 124 CB TYR A 9 -8.406 -2.205 3.399 1.00 0.00 C ATOM 125 CG TYR A 9 -8.776 -0.976 4.208 1.00 0.00 C ATOM 126 CD1 TYR A 9 -10.079 -0.754 4.635 1.00 0.00 C ATOM 127 CD2 TYR A 9 -7.813 -0.039 4.544 1.00 0.00 C ATOM 128 CE1 TYR A 9 -10.406 0.373 5.361 1.00 0.00 C ATOM 129 CE2 TYR A 9 -8.129 1.086 5.270 1.00 0.00 C ATOM 130 CZ TYR A 9 -9.423 1.288 5.675 1.00 0.00 C ATOM 131 OH TYR A 9 -9.741 2.417 6.392 1.00 0.00 O ATOM 0 HA TYR A 9 -7.971 -1.249 1.552 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.996 -3.049 3.756 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.359 -2.445 3.586 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.847 -1.474 4.395 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.792 -0.195 4.229 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -11.424 0.537 5.681 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.363 1.805 5.519 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.934 2.956 6.529 1.00 0.00 H new ATOM 141 N ILE A 10 -7.017 -3.478 0.887 1.00 0.00 N ATOM 142 CA ILE A 10 -6.516 -4.618 0.264 1.00 0.00 C ATOM 143 C ILE A 10 -5.136 -4.844 0.845 1.00 0.00 C ATOM 144 O ILE A 10 -4.493 -3.885 1.303 1.00 0.00 O ATOM 145 CB ILE A 10 -6.446 -4.417 -1.293 1.00 0.00 C ATOM 146 CG1 ILE A 10 -6.197 -5.732 -1.996 1.00 0.00 C ATOM 147 CG2 ILE A 10 -5.394 -3.385 -1.701 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.306 -6.707 -1.757 1.00 0.00 C ATOM 0 H ILE A 10 -6.309 -2.770 1.082 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.160 -5.480 0.437 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.416 -4.029 -1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.091 -5.558 -3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.256 -6.158 -1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.386 -3.283 -2.786 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.633 -2.423 -1.248 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.412 -3.712 -1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.090 -7.639 -2.279 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.395 -6.902 -0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.242 -6.292 -2.130 1.00 0.00 H new ATOM 160 N HIS A 11 -4.696 -6.063 0.912 1.00 0.00 N ATOM 161 CA HIS A 11 -3.368 -6.282 1.394 1.00 0.00 C ATOM 162 C HIS A 11 -2.364 -5.823 0.355 1.00 0.00 C ATOM 163 O HIS A 11 -2.508 -6.103 -0.832 1.00 0.00 O ATOM 164 CB HIS A 11 -3.097 -7.737 1.870 1.00 0.00 C ATOM 165 CG HIS A 11 -3.018 -8.809 0.809 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.858 -9.483 0.528 1.00 0.00 N ATOM 167 CD2 HIS A 11 -3.971 -9.370 0.023 1.00 0.00 C ATOM 168 CE1 HIS A 11 -2.097 -10.410 -0.373 1.00 0.00 C ATOM 169 NE2 HIS A 11 -3.371 -10.362 -0.698 1.00 0.00 N ATOM 0 H HIS A 11 -5.218 -6.898 0.648 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.252 -5.679 2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.159 -7.741 2.425 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.883 -8.014 2.572 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.012 -9.085 -0.024 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.369 -11.097 -0.779 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.834 -10.966 -1.377 1.00 0.00 H new ATOM 178 N CYS A 12 -1.435 -5.047 0.798 1.00 0.00 N ATOM 179 CA CYS A 12 -0.353 -4.584 0.011 1.00 0.00 C ATOM 180 C CYS A 12 0.559 -5.754 -0.223 1.00 0.00 C ATOM 181 O CYS A 12 0.788 -6.542 0.678 1.00 0.00 O ATOM 182 CB CYS A 12 0.371 -3.478 0.795 1.00 0.00 C ATOM 183 SG CYS A 12 1.901 -2.806 0.057 1.00 0.00 S ATOM 0 H CYS A 12 -1.411 -4.706 1.759 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.683 -4.178 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.326 -2.653 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.614 -3.867 1.784 1.00 0.00 H new ATOM 0 HG CYS A 12 2.124 -1.616 0.529 1.00 0.00 H new ATOM 188 N GLU A 13 1.051 -5.874 -1.404 1.00 0.00 N ATOM 189 CA GLU A 13 1.934 -6.975 -1.761 1.00 0.00 C ATOM 190 C GLU A 13 3.344 -6.580 -1.397 1.00 0.00 C ATOM 191 O GLU A 13 4.250 -7.402 -1.313 1.00 0.00 O ATOM 192 CB GLU A 13 1.871 -7.271 -3.269 1.00 0.00 C ATOM 193 CG GLU A 13 0.479 -7.559 -3.815 1.00 0.00 C ATOM 194 CD GLU A 13 -0.226 -8.678 -3.094 1.00 0.00 C ATOM 195 OE1 GLU A 13 0.170 -9.853 -3.237 1.00 0.00 O ATOM 196 OE2 GLU A 13 -1.207 -8.411 -2.406 1.00 0.00 O ATOM 0 H GLU A 13 0.865 -5.221 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 13 1.622 -7.871 -1.225 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.286 -6.419 -3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.512 -8.127 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.125 -6.654 -3.745 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.556 -7.810 -4.873 1.00 0.00 H new ATOM 203 N ASN A 14 3.501 -5.310 -1.148 1.00 0.00 N ATOM 204 CA ASN A 14 4.791 -4.728 -0.876 1.00 0.00 C ATOM 205 C ASN A 14 5.198 -4.865 0.584 1.00 0.00 C ATOM 206 O ASN A 14 6.285 -5.341 0.876 1.00 0.00 O ATOM 207 CB ASN A 14 4.871 -3.290 -1.418 1.00 0.00 C ATOM 208 CG ASN A 14 5.089 -3.275 -2.922 1.00 0.00 C ATOM 209 OD1 ASN A 14 4.019 -3.309 -3.679 1.00 0.00 O flip ATOM 210 ND2 ASN A 14 6.225 -3.250 -3.394 1.00 0.00 N flip ATOM 0 H ASN A 14 2.731 -4.641 -1.127 1.00 0.00 H new ATOM 0 HA ASN A 14 5.541 -5.302 -1.421 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.951 -2.757 -1.177 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.686 -2.759 -0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.034 -3.224 -2.774 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.357 -3.255 -4.405 1.00 0.00 H new ATOM 217 N CYS A 15 4.332 -4.496 1.509 1.00 0.00 N ATOM 218 CA CYS A 15 4.647 -4.697 2.933 1.00 0.00 C ATOM 219 C CYS A 15 3.696 -5.702 3.579 1.00 0.00 C ATOM 220 O CYS A 15 3.709 -5.883 4.794 1.00 0.00 O ATOM 221 CB CYS A 15 4.637 -3.368 3.717 1.00 0.00 C ATOM 222 SG CYS A 15 3.049 -2.458 3.670 1.00 0.00 S ATOM 0 H CYS A 15 3.426 -4.066 1.321 1.00 0.00 H new ATOM 0 HA CYS A 15 5.657 -5.104 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.890 -3.574 4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.421 -2.723 3.320 1.00 0.00 H new ATOM 0 HG CYS A 15 2.556 -2.507 2.468 1.00 0.00 H new ATOM 227 N GLY A 16 2.877 -6.362 2.759 1.00 0.00 N ATOM 228 CA GLY A 16 1.908 -7.342 3.265 1.00 0.00 C ATOM 229 C GLY A 16 0.881 -6.720 4.193 1.00 0.00 C ATOM 230 O GLY A 16 0.390 -7.366 5.121 1.00 0.00 O ATOM 0 H GLY A 16 2.863 -6.239 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.396 -7.810 2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.439 -8.133 3.795 1.00 0.00 H new ATOM 234 N ARG A 17 0.530 -5.482 3.932 1.00 0.00 N ATOM 235 CA ARG A 17 -0.319 -4.754 4.850 1.00 0.00 C ATOM 236 C ARG A 17 -1.627 -4.281 4.230 1.00 0.00 C ATOM 237 O ARG A 17 -1.636 -3.766 3.130 1.00 0.00 O ATOM 238 CB ARG A 17 0.452 -3.620 5.538 1.00 0.00 C ATOM 239 CG ARG A 17 -0.397 -2.776 6.461 1.00 0.00 C ATOM 240 CD ARG A 17 0.428 -1.813 7.300 1.00 0.00 C ATOM 241 NE ARG A 17 1.295 -0.923 6.505 1.00 0.00 N ATOM 242 CZ ARG A 17 1.425 0.397 6.714 1.00 0.00 C ATOM 243 NH1 ARG A 17 0.633 1.015 7.585 1.00 0.00 N ATOM 244 NH2 ARG A 17 2.338 1.091 6.052 1.00 0.00 N ATOM 0 H ARG A 17 0.814 -4.962 3.102 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.618 -5.464 5.621 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.277 -4.048 6.108 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.892 -2.977 4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.118 -2.211 5.870 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.968 -3.429 7.121 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.245 -1.205 7.905 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.047 -2.386 7.991 1.00 0.00 H new ATOM 0 HE ARG A 17 1.833 -1.339 5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.074 0.486 8.095 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.733 2.018 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.946 0.623 5.380 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.433 2.094 6.214 1.00 0.00 H new ATOM 258 N ASP A 18 -2.710 -4.512 4.941 1.00 0.00 N ATOM 259 CA ASP A 18 -4.061 -4.074 4.594 1.00 0.00 C ATOM 260 C ASP A 18 -4.122 -2.571 4.594 1.00 0.00 C ATOM 261 O ASP A 18 -4.067 -1.924 5.651 1.00 0.00 O ATOM 262 CB ASP A 18 -5.015 -4.581 5.641 1.00 0.00 C ATOM 263 CG ASP A 18 -6.459 -4.238 5.387 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.070 -4.856 4.488 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.037 -3.407 6.140 1.00 0.00 O ATOM 0 H ASP A 18 -2.680 -5.033 5.817 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.324 -4.457 3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.918 -5.665 5.709 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.723 -4.174 6.609 1.00 0.00 H new ATOM 270 N VAL A 19 -4.144 -2.038 3.441 1.00 0.00 N ATOM 271 CA VAL A 19 -4.181 -0.606 3.219 1.00 0.00 C ATOM 272 C VAL A 19 -5.226 -0.317 2.145 1.00 0.00 C ATOM 273 O VAL A 19 -5.503 -1.188 1.321 1.00 0.00 O ATOM 274 CB VAL A 19 -2.762 -0.100 2.780 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.735 1.404 2.534 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.740 -0.472 3.840 1.00 0.00 C ATOM 0 H VAL A 19 -4.137 -2.582 2.579 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.451 -0.081 4.135 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.515 -0.585 1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.732 1.705 2.233 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.442 1.656 1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.011 1.927 3.449 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.755 -0.120 3.535 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.013 -0.008 4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.718 -1.555 3.960 1.00 0.00 H new ATOM 286 N SER A 20 -5.836 0.864 2.190 1.00 0.00 N ATOM 287 CA SER A 20 -6.850 1.248 1.234 1.00 0.00 C ATOM 288 C SER A 20 -6.309 1.166 -0.176 1.00 0.00 C ATOM 289 O SER A 20 -5.249 1.715 -0.480 1.00 0.00 O ATOM 290 CB SER A 20 -7.352 2.669 1.524 1.00 0.00 C ATOM 291 OG SER A 20 -8.324 3.077 0.569 1.00 0.00 O ATOM 0 H SER A 20 -5.636 1.576 2.893 1.00 0.00 H new ATOM 0 HA SER A 20 -7.687 0.555 1.328 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.783 2.708 2.524 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.512 3.364 1.511 1.00 0.00 H new ATOM 0 HG SER A 20 -8.628 3.985 0.779 1.00 0.00 H new ATOM 297 N ALA A 21 -7.056 0.512 -1.036 1.00 0.00 N ATOM 298 CA ALA A 21 -6.697 0.328 -2.423 1.00 0.00 C ATOM 299 C ALA A 21 -6.774 1.655 -3.174 1.00 0.00 C ATOM 300 O ALA A 21 -6.301 1.786 -4.308 1.00 0.00 O ATOM 301 CB ALA A 21 -7.625 -0.693 -3.057 1.00 0.00 C ATOM 0 H ALA A 21 -7.948 0.085 -0.786 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.672 -0.037 -2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.353 -0.831 -4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.535 -1.643 -2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.654 -0.339 -2.993 1.00 0.00 H new ATOM 307 N ASN A 22 -7.382 2.632 -2.541 1.00 0.00 N ATOM 308 CA ASN A 22 -7.516 3.964 -3.103 1.00 0.00 C ATOM 309 C ASN A 22 -6.351 4.848 -2.622 1.00 0.00 C ATOM 310 O ASN A 22 -6.130 5.949 -3.111 1.00 0.00 O ATOM 311 CB ASN A 22 -8.874 4.550 -2.682 1.00 0.00 C ATOM 312 CG ASN A 22 -9.196 5.910 -3.305 1.00 0.00 C ATOM 313 OD1 ASN A 22 -9.755 5.989 -4.397 1.00 0.00 O ATOM 314 ND2 ASN A 22 -8.895 6.974 -2.608 1.00 0.00 N ATOM 0 H ASN A 22 -7.801 2.528 -1.617 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.478 3.922 -4.192 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.660 3.845 -2.953 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.893 4.648 -1.597 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.124 7.901 -2.967 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.431 6.878 -1.705 1.00 0.00 H new ATOM 321 N ARG A 23 -5.598 4.334 -1.670 1.00 0.00 N ATOM 322 CA ARG A 23 -4.460 5.039 -1.104 1.00 0.00 C ATOM 323 C ARG A 23 -3.172 4.275 -1.443 1.00 0.00 C ATOM 324 O ARG A 23 -2.072 4.768 -1.233 1.00 0.00 O ATOM 325 CB ARG A 23 -4.650 5.114 0.433 1.00 0.00 C ATOM 326 CG ARG A 23 -3.544 5.813 1.229 1.00 0.00 C ATOM 327 CD ARG A 23 -3.399 7.282 0.859 1.00 0.00 C ATOM 328 NE ARG A 23 -2.372 7.964 1.674 1.00 0.00 N ATOM 329 CZ ARG A 23 -1.784 9.131 1.346 1.00 0.00 C ATOM 330 NH1 ARG A 23 -2.106 9.733 0.213 1.00 0.00 N ATOM 331 NH2 ARG A 23 -0.889 9.695 2.158 1.00 0.00 N ATOM 0 H ARG A 23 -5.757 3.412 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.388 6.046 -1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.591 5.626 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.753 4.098 0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.759 5.730 2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.597 5.302 1.054 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.138 7.365 -0.196 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.357 7.784 0.990 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.088 7.520 2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.797 9.314 -0.409 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.663 10.617 -0.039 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.643 9.243 3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.451 10.579 1.899 1.00 0.00 H new ATOM 345 N LEU A 24 -3.346 3.104 -2.043 1.00 0.00 N ATOM 346 CA LEU A 24 -2.273 2.132 -2.276 1.00 0.00 C ATOM 347 C LEU A 24 -1.128 2.709 -3.107 1.00 0.00 C ATOM 348 O LEU A 24 0.018 2.414 -2.845 1.00 0.00 O ATOM 349 CB LEU A 24 -2.835 0.871 -2.948 1.00 0.00 C ATOM 350 CG LEU A 24 -2.313 -0.509 -2.449 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.799 -0.673 -2.591 1.00 0.00 C ATOM 352 CD2 LEU A 24 -2.750 -0.777 -1.018 1.00 0.00 C ATOM 0 H LEU A 24 -4.253 2.793 -2.390 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.860 1.872 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.918 0.882 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.630 0.941 -4.016 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.767 -1.254 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.504 -1.656 -2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.520 -0.577 -3.640 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.293 0.098 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.371 -1.747 -0.697 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.354 0.001 -0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.839 -0.777 -0.964 1.00 0.00 H new ATOM 364 N ALA A 25 -1.446 3.524 -4.083 1.00 0.00 N ATOM 365 CA ALA A 25 -0.418 4.140 -4.932 1.00 0.00 C ATOM 366 C ALA A 25 0.503 5.055 -4.137 1.00 0.00 C ATOM 367 O ALA A 25 1.706 4.807 -4.060 1.00 0.00 O ATOM 368 CB ALA A 25 -1.025 4.879 -6.104 1.00 0.00 C ATOM 0 H ALA A 25 -2.403 3.785 -4.320 1.00 0.00 H new ATOM 0 HA ALA A 25 0.186 3.324 -5.328 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.231 5.320 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.600 4.183 -6.715 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.682 5.667 -5.736 1.00 0.00 H new ATOM 374 N ALA A 26 -0.067 6.069 -3.488 1.00 0.00 N ATOM 375 CA ALA A 26 0.735 7.010 -2.685 1.00 0.00 C ATOM 376 C ALA A 26 1.417 6.250 -1.554 1.00 0.00 C ATOM 377 O ALA A 26 2.595 6.529 -1.164 1.00 0.00 O ATOM 378 CB ALA A 26 -0.143 8.121 -2.137 1.00 0.00 C ATOM 0 H ALA A 26 -1.068 6.265 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 26 1.497 7.468 -3.316 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.464 8.807 -1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.603 8.663 -2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.922 7.692 -1.507 1.00 0.00 H new ATOM 384 N HIS A 27 0.698 5.245 -1.076 1.00 0.00 N ATOM 385 CA HIS A 27 1.188 4.337 -0.084 1.00 0.00 C ATOM 386 C HIS A 27 2.429 3.674 -0.600 1.00 0.00 C ATOM 387 O HIS A 27 3.386 3.592 0.098 1.00 0.00 O ATOM 388 CB HIS A 27 0.135 3.263 0.290 1.00 0.00 C ATOM 389 CG HIS A 27 0.696 2.133 1.100 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.952 2.201 2.442 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.181 0.960 0.690 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.584 1.122 2.817 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.757 0.343 1.755 1.00 0.00 N ATOM 0 H HIS A 27 -0.255 5.046 -1.380 1.00 0.00 H new ATOM 0 HA HIS A 27 1.408 4.906 0.820 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.672 3.736 0.850 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.304 2.862 -0.624 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.690 2.974 3.054 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.125 0.568 -0.315 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.911 0.900 3.822 1.00 0.00 H new ATOM 401 N LEU A 28 2.381 3.205 -1.830 1.00 0.00 N ATOM 402 CA LEU A 28 3.491 2.523 -2.449 1.00 0.00 C ATOM 403 C LEU A 28 4.669 3.416 -2.549 1.00 0.00 C ATOM 404 O LEU A 28 5.768 2.975 -2.341 1.00 0.00 O ATOM 405 CB LEU A 28 3.141 1.965 -3.817 1.00 0.00 C ATOM 406 CG LEU A 28 3.366 0.463 -3.996 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.850 0.126 -3.916 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.581 -0.313 -2.944 1.00 0.00 C ATOM 0 H LEU A 28 1.561 3.289 -2.431 1.00 0.00 H new ATOM 0 HA LEU A 28 3.736 1.678 -1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.093 2.184 -4.021 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.729 2.494 -4.567 1.00 0.00 H new ATOM 0 HG LEU A 28 3.008 0.173 -4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.987 -0.948 -4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.387 0.658 -4.702 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.239 0.426 -2.943 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.748 -1.381 -3.080 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.915 -0.017 -1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.518 -0.096 -3.049 1.00 0.00 H new ATOM 420 N GLN A 29 4.444 4.679 -2.840 1.00 0.00 N ATOM 421 CA GLN A 29 5.564 5.614 -2.862 1.00 0.00 C ATOM 422 C GLN A 29 6.227 5.700 -1.482 1.00 0.00 C ATOM 423 O GLN A 29 7.454 5.658 -1.364 1.00 0.00 O ATOM 424 CB GLN A 29 5.190 7.006 -3.398 1.00 0.00 C ATOM 425 CG GLN A 29 5.098 7.103 -4.926 1.00 0.00 C ATOM 426 CD GLN A 29 3.963 6.313 -5.544 1.00 0.00 C ATOM 427 OE1 GLN A 29 2.862 6.835 -5.725 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.210 5.063 -5.865 1.00 0.00 N ATOM 0 H GLN A 29 3.532 5.079 -3.059 1.00 0.00 H new ATOM 0 HA GLN A 29 6.288 5.213 -3.571 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.231 7.299 -2.971 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.929 7.726 -3.046 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.986 8.151 -5.204 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.039 6.758 -5.355 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.135 4.667 -5.699 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.476 4.489 -6.280 1.00 0.00 H new ATOM 437 N ARG A 30 5.412 5.715 -0.435 1.00 0.00 N ATOM 438 CA ARG A 30 5.931 5.771 0.925 1.00 0.00 C ATOM 439 C ARG A 30 6.530 4.406 1.304 1.00 0.00 C ATOM 440 O ARG A 30 7.592 4.341 1.904 1.00 0.00 O ATOM 441 CB ARG A 30 4.810 6.166 1.892 1.00 0.00 C ATOM 442 CG ARG A 30 5.281 6.523 3.293 1.00 0.00 C ATOM 443 CD ARG A 30 6.195 7.746 3.280 1.00 0.00 C ATOM 444 NE ARG A 30 5.552 8.921 2.675 1.00 0.00 N ATOM 445 CZ ARG A 30 6.183 10.043 2.278 1.00 0.00 C ATOM 446 NH1 ARG A 30 7.492 10.179 2.446 1.00 0.00 N ATOM 447 NH2 ARG A 30 5.491 11.023 1.714 1.00 0.00 N ATOM 0 H ARG A 30 4.394 5.689 -0.501 1.00 0.00 H new ATOM 0 HA ARG A 30 6.717 6.523 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.272 7.017 1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.100 5.342 1.960 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.418 6.719 3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.811 5.675 3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.493 7.984 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.105 7.510 2.729 1.00 0.00 H new ATOM 0 HE ARG A 30 4.541 8.884 2.545 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.031 9.430 2.880 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.959 11.033 2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.484 10.926 1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.965 11.874 1.412 1.00 0.00 H new ATOM 461 N CYS A 31 5.844 3.357 0.896 1.00 0.00 N ATOM 462 CA CYS A 31 6.200 1.957 1.131 1.00 0.00 C ATOM 463 C CYS A 31 7.536 1.622 0.457 1.00 0.00 C ATOM 464 O CYS A 31 8.365 0.904 1.008 1.00 0.00 O ATOM 465 CB CYS A 31 5.074 1.058 0.551 1.00 0.00 C ATOM 466 SG CYS A 31 5.092 -0.738 0.959 1.00 0.00 S ATOM 0 H CYS A 31 4.979 3.454 0.364 1.00 0.00 H new ATOM 0 HA CYS A 31 6.307 1.782 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.119 1.465 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.099 1.152 -0.535 1.00 0.00 H new ATOM 0 HG CYS A 31 4.272 -0.968 1.941 1.00 0.00 H new ATOM 471 N LEU A 32 7.739 2.151 -0.730 1.00 0.00 N ATOM 472 CA LEU A 32 8.936 1.892 -1.485 1.00 0.00 C ATOM 473 C LEU A 32 10.068 2.771 -0.936 1.00 0.00 C ATOM 474 O LEU A 32 11.230 2.346 -0.877 1.00 0.00 O ATOM 475 CB LEU A 32 8.668 2.161 -2.991 1.00 0.00 C ATOM 476 CG LEU A 32 9.403 1.268 -4.023 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.910 1.436 -3.970 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.025 -0.191 -3.824 1.00 0.00 C ATOM 0 H LEU A 32 7.077 2.772 -1.195 1.00 0.00 H new ATOM 0 HA LEU A 32 9.237 0.849 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.596 2.062 -3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.930 3.199 -3.198 1.00 0.00 H new ATOM 0 HG LEU A 32 9.081 1.593 -5.013 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.375 0.788 -4.713 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.168 2.474 -4.181 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.271 1.167 -2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.549 -0.806 -4.556 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.305 -0.506 -2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.949 -0.309 -3.954 1.00 0.00 H new