USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 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 158:sc= -0.968! USER MOD Set 1.2: A 15 CYS SG : rot -44:sc= -1.18 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.142 K(o=-3.1,f=-3.7) USER MOD Set 1.4: A 31 CYS SG : rot 172:sc= -0.764 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 14 ASN : amide:sc= 0.179 K(o=0.18,f=-0.79) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -9.912 -1.714 1.832 1.00 0.00 N ATOM 121 CA TYR A 9 -8.529 -2.034 1.909 1.00 0.00 C ATOM 122 C TYR A 9 -8.199 -3.183 0.987 1.00 0.00 C ATOM 123 O TYR A 9 -9.040 -4.060 0.725 1.00 0.00 O ATOM 124 CB TYR A 9 -8.138 -2.409 3.341 1.00 0.00 C ATOM 125 CG TYR A 9 -8.428 -1.363 4.406 1.00 0.00 C ATOM 126 CD1 TYR A 9 -7.519 -0.365 4.687 1.00 0.00 C ATOM 127 CD2 TYR A 9 -9.597 -1.399 5.147 1.00 0.00 C ATOM 128 CE1 TYR A 9 -7.756 0.572 5.664 1.00 0.00 C ATOM 129 CE2 TYR A 9 -9.841 -0.467 6.135 1.00 0.00 C ATOM 130 CZ TYR A 9 -8.919 0.517 6.384 1.00 0.00 C ATOM 131 OH TYR A 9 -9.155 1.438 7.375 1.00 0.00 O ATOM 0 HA TYR A 9 -7.966 -1.152 1.604 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.659 -3.327 3.610 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.071 -2.631 3.359 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.598 -0.318 4.125 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -10.329 -2.168 4.949 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.030 1.346 5.862 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -10.754 -0.512 6.710 1.00 0.00 H new ATOM 0 HH TYR A 9 -10.026 1.259 7.787 1.00 0.00 H new ATOM 141 N ILE A 10 -7.000 -3.192 0.531 1.00 0.00 N ATOM 142 CA ILE A 10 -6.479 -4.207 -0.291 1.00 0.00 C ATOM 143 C ILE A 10 -5.157 -4.613 0.354 1.00 0.00 C ATOM 144 O ILE A 10 -4.546 -3.803 1.071 1.00 0.00 O ATOM 145 CB ILE A 10 -6.261 -3.683 -1.751 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.940 -4.819 -2.701 1.00 0.00 C ATOM 147 CG2 ILE A 10 -5.181 -2.616 -1.819 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.070 -5.787 -2.819 1.00 0.00 C ATOM 0 H ILE A 10 -6.327 -2.453 0.734 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.160 -5.054 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.200 -3.225 -2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.706 -4.413 -3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.050 -5.342 -2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.064 -2.282 -2.850 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.466 -1.770 -1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.238 -3.030 -1.462 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.796 -6.584 -3.510 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.287 -6.214 -1.840 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.954 -5.271 -3.194 1.00 0.00 H new ATOM 160 N HIS A 11 -4.739 -5.830 0.187 1.00 0.00 N ATOM 161 CA HIS A 11 -3.493 -6.211 0.780 1.00 0.00 C ATOM 162 C HIS A 11 -2.342 -5.733 -0.097 1.00 0.00 C ATOM 163 O HIS A 11 -2.345 -5.928 -1.309 1.00 0.00 O ATOM 164 CB HIS A 11 -3.392 -7.738 1.082 1.00 0.00 C ATOM 165 CG HIS A 11 -3.029 -8.630 -0.082 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.788 -9.198 -0.210 1.00 0.00 N ATOM 167 CD2 HIS A 11 -3.740 -9.046 -1.154 1.00 0.00 C ATOM 168 CE1 HIS A 11 -1.740 -9.915 -1.305 1.00 0.00 C ATOM 169 NE2 HIS A 11 -2.910 -9.841 -1.897 1.00 0.00 N ATOM 0 H HIS A 11 -5.224 -6.558 -0.338 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.431 -5.723 1.753 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.650 -7.883 1.868 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.350 -8.071 1.482 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.766 -8.798 -1.381 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.885 -10.471 -1.660 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.160 -10.303 -2.771 1.00 0.00 H new ATOM 178 N CYS A 12 -1.427 -5.065 0.501 1.00 0.00 N ATOM 179 CA CYS A 12 -0.231 -4.645 -0.134 1.00 0.00 C ATOM 180 C CYS A 12 0.669 -5.842 -0.129 1.00 0.00 C ATOM 181 O CYS A 12 0.684 -6.574 0.831 1.00 0.00 O ATOM 182 CB CYS A 12 0.409 -3.535 0.707 1.00 0.00 C ATOM 183 SG CYS A 12 1.952 -2.809 0.031 1.00 0.00 S ATOM 0 H CYS A 12 -1.491 -4.785 1.480 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.407 -4.271 -1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.321 -2.735 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.622 -3.934 1.699 1.00 0.00 H new ATOM 0 HG CYS A 12 2.132 -1.625 0.537 1.00 0.00 H new ATOM 188 N GLU A 13 1.385 -6.056 -1.161 1.00 0.00 N ATOM 189 CA GLU A 13 2.314 -7.168 -1.208 1.00 0.00 C ATOM 190 C GLU A 13 3.682 -6.633 -0.875 1.00 0.00 C ATOM 191 O GLU A 13 4.626 -7.367 -0.624 1.00 0.00 O ATOM 192 CB GLU A 13 2.328 -7.862 -2.588 1.00 0.00 C ATOM 193 CG GLU A 13 2.841 -7.007 -3.755 1.00 0.00 C ATOM 194 CD GLU A 13 1.933 -5.866 -4.116 1.00 0.00 C ATOM 195 OE1 GLU A 13 2.042 -4.776 -3.500 1.00 0.00 O ATOM 196 OE2 GLU A 13 1.076 -6.036 -4.999 1.00 0.00 O ATOM 0 H GLU A 13 1.362 -5.483 -2.005 1.00 0.00 H new ATOM 0 HA GLU A 13 2.003 -7.925 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.946 -8.757 -2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.315 -8.191 -2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.823 -6.610 -3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.973 -7.644 -4.629 1.00 0.00 H new ATOM 203 N ASN A 14 3.746 -5.326 -0.838 1.00 0.00 N ATOM 204 CA ASN A 14 4.976 -4.612 -0.597 1.00 0.00 C ATOM 205 C ASN A 14 5.313 -4.491 0.875 1.00 0.00 C ATOM 206 O ASN A 14 6.448 -4.241 1.235 1.00 0.00 O ATOM 207 CB ASN A 14 5.003 -3.280 -1.353 1.00 0.00 C ATOM 208 CG ASN A 14 5.528 -3.470 -2.764 1.00 0.00 C ATOM 209 OD1 ASN A 14 6.722 -3.354 -2.999 1.00 0.00 O ATOM 210 ND2 ASN A 14 4.671 -3.814 -3.697 1.00 0.00 N ATOM 0 H ASN A 14 2.937 -4.720 -0.976 1.00 0.00 H new ATOM 0 HA ASN A 14 5.787 -5.213 -1.009 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.999 -2.856 -1.388 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.632 -2.567 -0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.996 -3.992 -4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.680 -3.903 -3.472 1.00 0.00 H new ATOM 217 N CYS A 15 4.319 -4.646 1.717 1.00 0.00 N ATOM 218 CA CYS A 15 4.556 -4.764 3.152 1.00 0.00 C ATOM 219 C CYS A 15 3.628 -5.799 3.762 1.00 0.00 C ATOM 220 O CYS A 15 3.638 -6.033 4.974 1.00 0.00 O ATOM 221 CB CYS A 15 4.455 -3.416 3.894 1.00 0.00 C ATOM 222 SG CYS A 15 2.882 -2.546 3.694 1.00 0.00 S ATOM 0 H CYS A 15 3.338 -4.694 1.443 1.00 0.00 H new ATOM 0 HA CYS A 15 5.586 -5.099 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.623 -3.590 4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.258 -2.767 3.546 1.00 0.00 H new ATOM 0 HG CYS A 15 2.521 -2.583 2.446 1.00 0.00 H new ATOM 227 N GLY A 16 2.852 -6.457 2.896 1.00 0.00 N ATOM 228 CA GLY A 16 1.882 -7.450 3.326 1.00 0.00 C ATOM 229 C GLY A 16 0.852 -6.868 4.256 1.00 0.00 C ATOM 230 O GLY A 16 0.465 -7.493 5.243 1.00 0.00 O ATOM 0 H GLY A 16 2.883 -6.313 1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.384 -7.872 2.453 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.399 -8.269 3.825 1.00 0.00 H new ATOM 234 N ARG A 17 0.440 -5.660 3.976 1.00 0.00 N ATOM 235 CA ARG A 17 -0.432 -4.966 4.867 1.00 0.00 C ATOM 236 C ARG A 17 -1.747 -4.587 4.190 1.00 0.00 C ATOM 237 O ARG A 17 -1.768 -4.241 3.017 1.00 0.00 O ATOM 238 CB ARG A 17 0.298 -3.747 5.443 1.00 0.00 C ATOM 239 CG ARG A 17 -0.461 -2.976 6.500 1.00 0.00 C ATOM 240 CD ARG A 17 -0.715 -3.830 7.737 1.00 0.00 C ATOM 241 NE ARG A 17 0.536 -4.329 8.333 1.00 0.00 N ATOM 242 CZ ARG A 17 0.669 -5.467 9.034 1.00 0.00 C ATOM 243 NH1 ARG A 17 -0.371 -6.286 9.217 1.00 0.00 N ATOM 244 NH2 ARG A 17 1.849 -5.784 9.538 1.00 0.00 N ATOM 0 H ARG A 17 0.698 -5.142 3.136 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.701 -5.628 5.690 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.244 -4.080 5.869 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.538 -3.068 4.625 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.104 -2.087 6.780 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.412 -2.634 6.091 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.259 -3.243 8.477 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.351 -4.674 7.470 1.00 0.00 H new ATOM 0 HE ARG A 17 1.373 -3.762 8.202 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.281 -6.050 8.822 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.254 -7.147 9.752 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.648 -5.167 9.393 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.961 -6.646 10.072 1.00 0.00 H new ATOM 258 N ASP A 18 -2.806 -4.676 4.943 1.00 0.00 N ATOM 259 CA ASP A 18 -4.161 -4.321 4.555 1.00 0.00 C ATOM 260 C ASP A 18 -4.267 -2.813 4.573 1.00 0.00 C ATOM 261 O ASP A 18 -4.318 -2.206 5.630 1.00 0.00 O ATOM 262 CB ASP A 18 -5.072 -4.894 5.617 1.00 0.00 C ATOM 263 CG ASP A 18 -6.549 -4.617 5.445 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.201 -5.269 4.584 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.104 -3.803 6.220 1.00 0.00 O ATOM 0 H ASP A 18 -2.754 -5.017 5.903 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.423 -4.698 3.566 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.927 -5.974 5.648 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.760 -4.502 6.585 1.00 0.00 H new ATOM 270 N VAL A 19 -4.190 -2.221 3.431 1.00 0.00 N ATOM 271 CA VAL A 19 -4.168 -0.752 3.299 1.00 0.00 C ATOM 272 C VAL A 19 -5.211 -0.310 2.263 1.00 0.00 C ATOM 273 O VAL A 19 -5.549 -1.089 1.382 1.00 0.00 O ATOM 274 CB VAL A 19 -2.734 -0.293 2.884 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.613 1.224 2.775 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.724 -0.829 3.881 1.00 0.00 C ATOM 0 H VAL A 19 -4.139 -2.718 2.542 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.419 -0.288 4.253 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.532 -0.697 1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.596 1.488 2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.312 1.592 2.024 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.844 1.678 3.739 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.723 -0.509 3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.955 -0.445 4.875 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.768 -1.918 3.893 1.00 0.00 H new ATOM 286 N SER A 20 -5.732 0.922 2.391 1.00 0.00 N ATOM 287 CA SER A 20 -6.783 1.431 1.524 1.00 0.00 C ATOM 288 C SER A 20 -6.376 1.329 0.066 1.00 0.00 C ATOM 289 O SER A 20 -5.311 1.802 -0.330 1.00 0.00 O ATOM 290 CB SER A 20 -7.117 2.886 1.886 1.00 0.00 C ATOM 291 OG SER A 20 -8.169 3.394 1.074 1.00 0.00 O ATOM 0 H SER A 20 -5.429 1.586 3.103 1.00 0.00 H new ATOM 0 HA SER A 20 -7.674 0.821 1.673 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.405 2.945 2.936 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.229 3.506 1.764 1.00 0.00 H new ATOM 0 HG SER A 20 -8.360 4.321 1.329 1.00 0.00 H new ATOM 297 N ALA A 21 -7.240 0.721 -0.720 1.00 0.00 N ATOM 298 CA ALA A 21 -7.008 0.482 -2.133 1.00 0.00 C ATOM 299 C ALA A 21 -6.866 1.778 -2.908 1.00 0.00 C ATOM 300 O ALA A 21 -6.159 1.840 -3.911 1.00 0.00 O ATOM 301 CB ALA A 21 -8.136 -0.343 -2.698 1.00 0.00 C ATOM 0 H ALA A 21 -8.140 0.372 -0.391 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.069 -0.062 -2.234 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.960 -0.521 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.187 -1.297 -2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.077 0.192 -2.571 1.00 0.00 H new ATOM 307 N ASN A 22 -7.499 2.817 -2.412 1.00 0.00 N ATOM 308 CA ASN A 22 -7.482 4.129 -3.063 1.00 0.00 C ATOM 309 C ASN A 22 -6.217 4.903 -2.688 1.00 0.00 C ATOM 310 O ASN A 22 -5.769 5.798 -3.398 1.00 0.00 O ATOM 311 CB ASN A 22 -8.758 4.918 -2.688 1.00 0.00 C ATOM 312 CG ASN A 22 -8.802 6.337 -3.257 1.00 0.00 C ATOM 313 OD1 ASN A 22 -9.194 6.546 -4.405 1.00 0.00 O ATOM 314 ND2 ASN A 22 -8.485 7.317 -2.440 1.00 0.00 N ATOM 0 H ASN A 22 -8.042 2.788 -1.549 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.471 3.989 -4.144 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.630 4.368 -3.042 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.834 4.971 -1.602 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.561 8.285 -2.751 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.163 7.109 -1.495 1.00 0.00 H new ATOM 321 N ARG A 23 -5.616 4.503 -1.603 1.00 0.00 N ATOM 322 CA ARG A 23 -4.449 5.180 -1.074 1.00 0.00 C ATOM 323 C ARG A 23 -3.203 4.345 -1.290 1.00 0.00 C ATOM 324 O ARG A 23 -2.120 4.735 -0.879 1.00 0.00 O ATOM 325 CB ARG A 23 -4.646 5.412 0.425 1.00 0.00 C ATOM 326 CG ARG A 23 -5.828 6.294 0.759 1.00 0.00 C ATOM 327 CD ARG A 23 -5.978 6.490 2.252 1.00 0.00 C ATOM 328 NE ARG A 23 -7.217 7.197 2.575 1.00 0.00 N ATOM 329 CZ ARG A 23 -7.703 7.381 3.808 1.00 0.00 C ATOM 330 NH1 ARG A 23 -6.996 7.014 4.877 1.00 0.00 N ATOM 331 NH2 ARG A 23 -8.887 7.952 3.969 1.00 0.00 N ATOM 0 H ARG A 23 -5.916 3.698 -1.054 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.326 6.131 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.774 4.448 0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.742 5.862 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.707 7.263 0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.739 5.849 0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.970 5.521 2.750 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.126 7.052 2.634 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.754 7.581 1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.076 6.589 4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.375 7.158 5.813 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.425 8.250 3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.261 8.094 4.907 1.00 0.00 H new ATOM 345 N LEU A 24 -3.366 3.218 -1.976 1.00 0.00 N ATOM 346 CA LEU A 24 -2.306 2.219 -2.110 1.00 0.00 C ATOM 347 C LEU A 24 -1.168 2.718 -3.010 1.00 0.00 C ATOM 348 O LEU A 24 -0.019 2.450 -2.743 1.00 0.00 O ATOM 349 CB LEU A 24 -2.881 0.887 -2.633 1.00 0.00 C ATOM 350 CG LEU A 24 -2.206 -0.439 -2.157 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.732 -0.549 -2.529 1.00 0.00 C ATOM 352 CD2 LEU A 24 -2.390 -0.641 -0.664 1.00 0.00 C ATOM 0 H LEU A 24 -4.232 2.970 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.884 2.047 -1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.934 0.845 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.841 0.910 -3.722 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.718 -1.236 -2.696 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.334 -1.496 -2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.626 -0.504 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.180 0.275 -2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.910 -1.572 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.938 0.192 -0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.454 -0.689 -0.432 1.00 0.00 H new ATOM 364 N ALA A 25 -1.496 3.434 -4.050 1.00 0.00 N ATOM 365 CA ALA A 25 -0.488 3.979 -4.970 1.00 0.00 C ATOM 366 C ALA A 25 0.465 4.944 -4.239 1.00 0.00 C ATOM 367 O ALA A 25 1.712 4.780 -4.267 1.00 0.00 O ATOM 368 CB ALA A 25 -1.163 4.665 -6.140 1.00 0.00 C ATOM 0 H ALA A 25 -2.458 3.665 -4.298 1.00 0.00 H new ATOM 0 HA ALA A 25 0.111 3.152 -5.353 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.405 5.064 -6.814 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.782 3.946 -6.676 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.788 5.479 -5.773 1.00 0.00 H new ATOM 374 N ALA A 26 -0.119 5.902 -3.534 1.00 0.00 N ATOM 375 CA ALA A 26 0.638 6.864 -2.730 1.00 0.00 C ATOM 376 C ALA A 26 1.366 6.115 -1.629 1.00 0.00 C ATOM 377 O ALA A 26 2.538 6.396 -1.294 1.00 0.00 O ATOM 378 CB ALA A 26 -0.308 7.875 -2.125 1.00 0.00 C ATOM 0 H ALA A 26 -1.129 6.038 -3.500 1.00 0.00 H new ATOM 0 HA ALA A 26 1.359 7.387 -3.357 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.257 8.590 -1.527 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.834 8.403 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.031 7.363 -1.490 1.00 0.00 H new ATOM 384 N HIS A 27 0.675 5.121 -1.109 1.00 0.00 N ATOM 385 CA HIS A 27 1.205 4.240 -0.114 1.00 0.00 C ATOM 386 C HIS A 27 2.437 3.559 -0.646 1.00 0.00 C ATOM 387 O HIS A 27 3.383 3.450 0.049 1.00 0.00 O ATOM 388 CB HIS A 27 0.165 3.183 0.330 1.00 0.00 C ATOM 389 CG HIS A 27 0.735 2.075 1.147 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.984 2.152 2.491 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.222 0.908 0.744 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.616 1.074 2.874 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.788 0.296 1.804 1.00 0.00 N ATOM 0 H HIS A 27 -0.286 4.908 -1.377 1.00 0.00 H new ATOM 0 HA HIS A 27 1.462 4.837 0.761 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.618 3.678 0.904 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.309 2.760 -0.556 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.718 2.928 3.097 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.173 0.516 -0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.942 0.852 3.880 1.00 0.00 H new ATOM 401 N LEU A 28 2.402 3.092 -1.881 1.00 0.00 N ATOM 402 CA LEU A 28 3.538 2.406 -2.464 1.00 0.00 C ATOM 403 C LEU A 28 4.684 3.333 -2.611 1.00 0.00 C ATOM 404 O LEU A 28 5.817 2.933 -2.401 1.00 0.00 O ATOM 405 CB LEU A 28 3.220 1.758 -3.798 1.00 0.00 C ATOM 406 CG LEU A 28 3.455 0.247 -3.874 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.941 -0.078 -3.773 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.683 -0.465 -2.772 1.00 0.00 C ATOM 0 H LEU A 28 1.596 3.176 -2.500 1.00 0.00 H new ATOM 0 HA LEU A 28 3.801 1.603 -1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.176 1.957 -4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.822 2.240 -4.568 1.00 0.00 H new ATOM 0 HG LEU A 28 3.094 -0.105 -4.840 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.082 -1.157 -3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.475 0.401 -4.594 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.330 0.290 -2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.860 -1.538 -2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.018 -0.102 -1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.618 -0.265 -2.887 1.00 0.00 H new ATOM 420 N GLN A 29 4.394 4.583 -2.933 1.00 0.00 N ATOM 421 CA GLN A 29 5.455 5.578 -3.016 1.00 0.00 C ATOM 422 C GLN A 29 6.159 5.673 -1.661 1.00 0.00 C ATOM 423 O GLN A 29 7.381 5.696 -1.575 1.00 0.00 O ATOM 424 CB GLN A 29 4.920 6.955 -3.425 1.00 0.00 C ATOM 425 CG GLN A 29 4.223 7.003 -4.778 1.00 0.00 C ATOM 426 CD GLN A 29 5.067 6.432 -5.896 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.873 7.136 -6.510 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.857 5.183 -6.206 1.00 0.00 N ATOM 0 H GLN A 29 3.457 4.929 -3.137 1.00 0.00 H new ATOM 0 HA GLN A 29 6.158 5.262 -3.786 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.221 7.297 -2.662 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.750 7.661 -3.436 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.286 6.449 -4.718 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.968 8.036 -5.013 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.182 4.632 -5.675 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.367 4.757 -6.979 1.00 0.00 H new ATOM 437 N ARG A 30 5.367 5.662 -0.608 1.00 0.00 N ATOM 438 CA ARG A 30 5.865 5.732 0.744 1.00 0.00 C ATOM 439 C ARG A 30 6.500 4.397 1.162 1.00 0.00 C ATOM 440 O ARG A 30 7.596 4.367 1.708 1.00 0.00 O ATOM 441 CB ARG A 30 4.714 6.107 1.652 1.00 0.00 C ATOM 442 CG ARG A 30 5.085 6.286 3.098 1.00 0.00 C ATOM 443 CD ARG A 30 3.939 6.902 3.835 1.00 0.00 C ATOM 444 NE ARG A 30 3.660 8.251 3.336 1.00 0.00 N ATOM 445 CZ ARG A 30 2.462 8.841 3.288 1.00 0.00 C ATOM 446 NH1 ARG A 30 1.375 8.210 3.723 1.00 0.00 N ATOM 447 NH2 ARG A 30 2.361 10.069 2.798 1.00 0.00 N ATOM 0 H ARG A 30 4.351 5.604 -0.671 1.00 0.00 H new ATOM 0 HA ARG A 30 6.647 6.488 0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.269 7.033 1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.947 5.336 1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.340 5.323 3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.968 6.920 3.182 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.052 6.278 3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.167 6.944 4.900 1.00 0.00 H new ATOM 0 HE ARG A 30 4.455 8.790 2.993 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.450 7.265 4.099 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.466 8.671 3.681 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.193 10.554 2.462 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.451 10.528 2.757 1.00 0.00 H new ATOM 461 N CYS A 31 5.818 3.323 0.838 1.00 0.00 N ATOM 462 CA CYS A 31 6.204 1.950 1.148 1.00 0.00 C ATOM 463 C CYS A 31 7.589 1.660 0.567 1.00 0.00 C ATOM 464 O CYS A 31 8.480 1.136 1.259 1.00 0.00 O ATOM 465 CB CYS A 31 5.137 0.972 0.551 1.00 0.00 C ATOM 466 SG CYS A 31 5.143 -0.788 1.118 1.00 0.00 S ATOM 0 H CYS A 31 4.937 3.376 0.327 1.00 0.00 H new ATOM 0 HA CYS A 31 6.249 1.810 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.151 1.386 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.256 0.972 -0.533 1.00 0.00 H new ATOM 0 HG CYS A 31 4.097 -1.399 0.647 1.00 0.00 H new ATOM 471 N LEU A 32 7.784 2.065 -0.679 1.00 0.00 N ATOM 472 CA LEU A 32 9.019 1.828 -1.383 1.00 0.00 C ATOM 473 C LEU A 32 10.096 2.812 -0.879 1.00 0.00 C ATOM 474 O LEU A 32 11.203 2.401 -0.553 1.00 0.00 O ATOM 475 CB LEU A 32 8.787 1.980 -2.909 1.00 0.00 C ATOM 476 CG LEU A 32 9.635 1.086 -3.852 1.00 0.00 C ATOM 477 CD1 LEU A 32 11.132 1.300 -3.677 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.275 -0.381 -3.665 1.00 0.00 C ATOM 0 H LEU A 32 7.084 2.568 -1.225 1.00 0.00 H new ATOM 0 HA LEU A 32 9.367 0.813 -1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.735 1.780 -3.111 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.971 3.021 -3.176 1.00 0.00 H new ATOM 0 HG LEU A 32 9.393 1.384 -4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.675 0.649 -4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.379 2.340 -3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.416 1.065 -2.651 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.880 -0.992 -4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.467 -0.674 -2.633 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.219 -0.529 -3.893 1.00 0.00 H new