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 163:sc= -0.355! USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= -2.18! USER MOD Set 1.3: A 27 HIS : no HE2:sc= 0.136 X(o=-2.8,f=-3.2) USER MOD Set 1.4: A 31 CYS SG : rot 108:sc= -0.382 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.137 X(o=-0.14,f=-0.0018) USER MOD Single : A 14 ASN : amide:sc= -0.403 X(o=-0.4,f=-0.4) USER MOD Single : A 20 SER OG : rot -10:sc= 0.776 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.0064) USER MOD Single : A 29 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -10.062 -1.932 1.414 1.00 0.00 N ATOM 121 CA TYR A 9 -8.680 -2.185 1.668 1.00 0.00 C ATOM 122 C TYR A 9 -8.248 -3.396 0.899 1.00 0.00 C ATOM 123 O TYR A 9 -9.025 -4.355 0.721 1.00 0.00 O ATOM 124 CB TYR A 9 -8.408 -2.388 3.166 1.00 0.00 C ATOM 125 CG TYR A 9 -8.947 -1.292 4.074 1.00 0.00 C ATOM 126 CD1 TYR A 9 -10.276 -1.281 4.468 1.00 0.00 C ATOM 127 CD2 TYR A 9 -8.127 -0.274 4.532 1.00 0.00 C ATOM 128 CE1 TYR A 9 -10.772 -0.292 5.282 1.00 0.00 C ATOM 129 CE2 TYR A 9 -8.618 0.725 5.351 1.00 0.00 C ATOM 130 CZ TYR A 9 -9.941 0.711 5.722 1.00 0.00 C ATOM 131 OH TYR A 9 -10.445 1.714 6.534 1.00 0.00 O ATOM 0 HA TYR A 9 -8.108 -1.316 1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.843 -3.339 3.473 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.331 -2.466 3.317 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.935 -2.066 4.128 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -7.086 -0.261 4.244 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -11.811 -0.302 5.575 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.965 1.513 5.698 1.00 0.00 H new ATOM 0 HH TYR A 9 -9.729 2.344 6.758 1.00 0.00 H new ATOM 141 N ILE A 10 -7.055 -3.355 0.442 1.00 0.00 N ATOM 142 CA ILE A 10 -6.463 -4.401 -0.283 1.00 0.00 C ATOM 143 C ILE A 10 -5.174 -4.731 0.467 1.00 0.00 C ATOM 144 O ILE A 10 -4.652 -3.874 1.203 1.00 0.00 O ATOM 145 CB ILE A 10 -6.165 -3.927 -1.749 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.995 -5.106 -2.679 1.00 0.00 C ATOM 147 CG2 ILE A 10 -4.958 -2.994 -1.833 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.271 -5.887 -2.831 1.00 0.00 C ATOM 0 H ILE A 10 -6.439 -2.552 0.572 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.108 -5.277 -0.360 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.034 -3.352 -2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.666 -4.753 -3.657 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.212 -5.761 -2.296 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.799 -2.698 -2.870 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.141 -2.107 -1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.072 -3.511 -1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.106 -6.726 -3.507 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.586 -6.263 -1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.047 -5.240 -3.239 1.00 0.00 H new ATOM 160 N HIS A 11 -4.680 -5.927 0.367 1.00 0.00 N ATOM 161 CA HIS A 11 -3.458 -6.192 1.068 1.00 0.00 C ATOM 162 C HIS A 11 -2.281 -5.795 0.202 1.00 0.00 C ATOM 163 O HIS A 11 -2.167 -6.229 -0.941 1.00 0.00 O ATOM 164 CB HIS A 11 -3.338 -7.646 1.623 1.00 0.00 C ATOM 165 CG HIS A 11 -2.927 -8.741 0.662 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.819 -9.537 0.874 1.00 0.00 N ATOM 167 CD2 HIS A 11 -3.494 -9.198 -0.472 1.00 0.00 C ATOM 168 CE1 HIS A 11 -1.729 -10.429 -0.088 1.00 0.00 C ATOM 169 NE2 HIS A 11 -2.732 -10.248 -0.920 1.00 0.00 N ATOM 0 H HIS A 11 -5.078 -6.702 -0.164 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.460 -5.575 1.966 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.619 -7.633 2.442 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.302 -7.921 2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.385 -8.809 -0.942 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.961 -11.183 -0.180 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.913 -10.798 -1.760 1.00 0.00 H new ATOM 178 N CYS A 12 -1.449 -4.952 0.738 1.00 0.00 N ATOM 179 CA CYS A 12 -0.275 -4.500 0.082 1.00 0.00 C ATOM 180 C CYS A 12 0.659 -5.637 0.047 1.00 0.00 C ATOM 181 O CYS A 12 0.914 -6.242 1.061 1.00 0.00 O ATOM 182 CB CYS A 12 0.387 -3.396 0.890 1.00 0.00 C ATOM 183 SG CYS A 12 1.967 -2.788 0.181 1.00 0.00 S ATOM 0 H CYS A 12 -1.579 -4.554 1.668 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.523 -4.127 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.306 -2.559 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.572 -3.761 1.900 1.00 0.00 H new ATOM 0 HG CYS A 12 2.261 -1.634 0.703 1.00 0.00 H new ATOM 188 N GLU A 13 1.178 -5.910 -1.071 1.00 0.00 N ATOM 189 CA GLU A 13 2.066 -7.019 -1.213 1.00 0.00 C ATOM 190 C GLU A 13 3.492 -6.546 -1.203 1.00 0.00 C ATOM 191 O GLU A 13 4.430 -7.305 -1.409 1.00 0.00 O ATOM 192 CB GLU A 13 1.694 -7.849 -2.425 1.00 0.00 C ATOM 193 CG GLU A 13 0.301 -8.426 -2.273 1.00 0.00 C ATOM 194 CD GLU A 13 -0.078 -9.395 -3.335 1.00 0.00 C ATOM 195 OE1 GLU A 13 0.549 -10.461 -3.429 1.00 0.00 O ATOM 196 OE2 GLU A 13 -1.078 -9.160 -4.042 1.00 0.00 O ATOM 0 H GLU A 13 1.012 -5.382 -1.928 1.00 0.00 H new ATOM 0 HA GLU A 13 1.965 -7.689 -0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.741 -7.232 -3.323 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.415 -8.656 -2.554 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.228 -8.920 -1.304 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.420 -7.609 -2.269 1.00 0.00 H new ATOM 203 N ASN A 14 3.636 -5.277 -0.902 1.00 0.00 N ATOM 204 CA ASN A 14 4.933 -4.653 -0.768 1.00 0.00 C ATOM 205 C ASN A 14 5.380 -4.613 0.698 1.00 0.00 C ATOM 206 O ASN A 14 6.561 -4.412 0.993 1.00 0.00 O ATOM 207 CB ASN A 14 4.966 -3.271 -1.451 1.00 0.00 C ATOM 208 CG ASN A 14 5.300 -3.376 -2.930 1.00 0.00 C ATOM 209 OD1 ASN A 14 6.460 -3.316 -3.314 1.00 0.00 O ATOM 210 ND2 ASN A 14 4.308 -3.547 -3.760 1.00 0.00 N ATOM 0 H ASN A 14 2.852 -4.644 -0.742 1.00 0.00 H new ATOM 0 HA ASN A 14 5.664 -5.267 -1.294 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.998 -2.784 -1.331 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.704 -2.639 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.489 -3.635 -4.760 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.351 -3.593 -3.409 1.00 0.00 H new ATOM 217 N CYS A 15 4.432 -4.805 1.615 1.00 0.00 N ATOM 218 CA CYS A 15 4.754 -4.940 3.049 1.00 0.00 C ATOM 219 C CYS A 15 3.799 -5.906 3.757 1.00 0.00 C ATOM 220 O CYS A 15 3.965 -6.202 4.941 1.00 0.00 O ATOM 221 CB CYS A 15 4.761 -3.584 3.784 1.00 0.00 C ATOM 222 SG CYS A 15 3.194 -2.671 3.748 1.00 0.00 S ATOM 0 H CYS A 15 3.437 -4.871 1.399 1.00 0.00 H new ATOM 0 HA CYS A 15 5.763 -5.350 3.089 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.038 -3.755 4.824 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.538 -2.957 3.346 1.00 0.00 H new ATOM 0 HG CYS A 15 2.718 -2.674 2.538 1.00 0.00 H new ATOM 227 N GLY A 16 2.813 -6.420 3.037 1.00 0.00 N ATOM 228 CA GLY A 16 1.830 -7.301 3.649 1.00 0.00 C ATOM 229 C GLY A 16 0.915 -6.557 4.585 1.00 0.00 C ATOM 230 O GLY A 16 0.611 -7.021 5.692 1.00 0.00 O ATOM 0 H GLY A 16 2.673 -6.246 2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.239 -7.782 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.342 -8.093 4.195 1.00 0.00 H new ATOM 234 N ARG A 17 0.513 -5.391 4.173 1.00 0.00 N ATOM 235 CA ARG A 17 -0.316 -4.549 5.004 1.00 0.00 C ATOM 236 C ARG A 17 -1.649 -4.221 4.333 1.00 0.00 C ATOM 237 O ARG A 17 -1.688 -3.921 3.156 1.00 0.00 O ATOM 238 CB ARG A 17 0.458 -3.294 5.430 1.00 0.00 C ATOM 239 CG ARG A 17 -0.370 -2.259 6.151 1.00 0.00 C ATOM 240 CD ARG A 17 0.445 -1.039 6.491 1.00 0.00 C ATOM 241 NE ARG A 17 -0.389 0.038 7.027 1.00 0.00 N ATOM 242 CZ ARG A 17 0.062 1.070 7.754 1.00 0.00 C ATOM 243 NH1 ARG A 17 1.347 1.136 8.118 1.00 0.00 N ATOM 244 NH2 ARG A 17 -0.778 2.037 8.115 1.00 0.00 N ATOM 0 H ARG A 17 0.744 -4.994 3.262 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.569 -5.101 5.909 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.283 -3.594 6.076 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.897 -2.836 4.544 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.216 -1.970 5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.779 -2.691 7.064 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.210 -1.304 7.221 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.964 -0.688 5.599 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.390 0.000 6.832 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.994 0.397 7.842 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.680 1.925 8.671 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.759 1.990 7.839 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.441 2.825 8.668 1.00 0.00 H new ATOM 258 N ASP A 18 -2.707 -4.282 5.090 1.00 0.00 N ATOM 259 CA ASP A 18 -4.052 -3.981 4.645 1.00 0.00 C ATOM 260 C ASP A 18 -4.203 -2.491 4.533 1.00 0.00 C ATOM 261 O ASP A 18 -4.148 -1.759 5.540 1.00 0.00 O ATOM 262 CB ASP A 18 -5.016 -4.471 5.680 1.00 0.00 C ATOM 263 CG ASP A 18 -6.460 -4.267 5.323 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.018 -5.084 4.558 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.076 -3.310 5.823 1.00 0.00 O ATOM 0 H ASP A 18 -2.663 -4.552 6.073 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.244 -4.457 3.683 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.842 -5.534 5.848 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.811 -3.961 6.621 1.00 0.00 H new ATOM 270 N VAL A 19 -4.304 -2.040 3.342 1.00 0.00 N ATOM 271 CA VAL A 19 -4.405 -0.612 3.044 1.00 0.00 C ATOM 272 C VAL A 19 -5.455 -0.376 1.968 1.00 0.00 C ATOM 273 O VAL A 19 -5.591 -1.185 1.063 1.00 0.00 O ATOM 274 CB VAL A 19 -3.032 -0.074 2.539 1.00 0.00 C ATOM 275 CG1 VAL A 19 -3.065 1.433 2.291 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.942 -0.432 3.525 1.00 0.00 C ATOM 0 H VAL A 19 -4.322 -2.637 2.515 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.691 -0.087 3.955 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.818 -0.550 1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.088 1.766 1.940 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.818 1.661 1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.312 1.949 3.219 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.986 -0.052 3.164 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.167 0.014 4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.886 -1.516 3.628 1.00 0.00 H new ATOM 286 N SER A 20 -6.214 0.710 2.103 1.00 0.00 N ATOM 287 CA SER A 20 -7.207 1.129 1.128 1.00 0.00 C ATOM 288 C SER A 20 -6.614 1.110 -0.281 1.00 0.00 C ATOM 289 O SER A 20 -5.561 1.700 -0.522 1.00 0.00 O ATOM 290 CB SER A 20 -7.648 2.539 1.496 1.00 0.00 C ATOM 291 OG SER A 20 -8.082 2.566 2.837 1.00 0.00 O ATOM 0 H SER A 20 -6.151 1.332 2.909 1.00 0.00 H new ATOM 0 HA SER A 20 -8.058 0.448 1.138 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.822 3.237 1.357 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.453 2.862 0.836 1.00 0.00 H new ATOM 0 HG SER A 20 -8.152 1.649 3.177 1.00 0.00 H new ATOM 297 N ALA A 21 -7.299 0.427 -1.198 1.00 0.00 N ATOM 298 CA ALA A 21 -6.862 0.269 -2.592 1.00 0.00 C ATOM 299 C ALA A 21 -6.624 1.620 -3.246 1.00 0.00 C ATOM 300 O ALA A 21 -5.733 1.786 -4.063 1.00 0.00 O ATOM 301 CB ALA A 21 -7.908 -0.513 -3.374 1.00 0.00 C ATOM 0 H ALA A 21 -8.183 -0.039 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.920 -0.280 -2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.580 -0.628 -4.407 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.039 -1.497 -2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.856 0.025 -3.352 1.00 0.00 H new ATOM 307 N ASN A 22 -7.397 2.587 -2.826 1.00 0.00 N ATOM 308 CA ASN A 22 -7.296 3.950 -3.349 1.00 0.00 C ATOM 309 C ASN A 22 -6.083 4.693 -2.768 1.00 0.00 C ATOM 310 O ASN A 22 -5.540 5.597 -3.380 1.00 0.00 O ATOM 311 CB ASN A 22 -8.597 4.715 -3.057 1.00 0.00 C ATOM 312 CG ASN A 22 -8.544 6.175 -3.472 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.213 7.056 -2.673 1.00 0.00 O ATOM 314 ND2 ASN A 22 -8.846 6.445 -4.703 1.00 0.00 N ATOM 0 H ASN A 22 -8.117 2.466 -2.114 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.149 3.892 -4.428 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.421 4.227 -3.577 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.813 4.656 -1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.814 7.408 -5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.116 5.694 -5.338 1.00 0.00 H new ATOM 321 N ARG A 23 -5.630 4.255 -1.621 1.00 0.00 N ATOM 322 CA ARG A 23 -4.555 4.916 -0.900 1.00 0.00 C ATOM 323 C ARG A 23 -3.233 4.226 -1.230 1.00 0.00 C ATOM 324 O ARG A 23 -2.149 4.738 -0.923 1.00 0.00 O ATOM 325 CB ARG A 23 -4.837 4.765 0.598 1.00 0.00 C ATOM 326 CG ARG A 23 -4.000 5.616 1.530 1.00 0.00 C ATOM 327 CD ARG A 23 -4.362 7.074 1.381 1.00 0.00 C ATOM 328 NE ARG A 23 -3.778 7.904 2.434 1.00 0.00 N ATOM 329 CZ ARG A 23 -4.451 8.857 3.094 1.00 0.00 C ATOM 330 NH1 ARG A 23 -5.674 9.203 2.697 1.00 0.00 N ATOM 331 NH2 ARG A 23 -3.884 9.494 4.110 1.00 0.00 N ATOM 0 H ARG A 23 -5.994 3.425 -1.152 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.494 5.968 -1.178 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.887 4.998 0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.693 3.719 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.157 5.299 2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.942 5.473 1.311 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.022 7.432 0.409 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.447 7.180 1.398 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.801 7.748 2.681 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.098 8.743 1.891 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.187 9.928 3.199 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.932 9.259 4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.400 10.219 4.609 1.00 0.00 H new ATOM 345 N LEU A 24 -3.346 3.083 -1.894 1.00 0.00 N ATOM 346 CA LEU A 24 -2.229 2.191 -2.161 1.00 0.00 C ATOM 347 C LEU A 24 -1.130 2.893 -2.956 1.00 0.00 C ATOM 348 O LEU A 24 0.016 2.690 -2.682 1.00 0.00 O ATOM 349 CB LEU A 24 -2.728 0.914 -2.874 1.00 0.00 C ATOM 350 CG LEU A 24 -1.951 -0.419 -2.638 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.525 -0.404 -3.178 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.967 -0.812 -1.165 1.00 0.00 C ATOM 0 H LEU A 24 -4.233 2.745 -2.268 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.786 1.897 -1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.764 0.751 -2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.731 1.112 -3.946 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.484 -1.176 -3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.050 -1.364 -2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.545 -0.228 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.040 0.390 -2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.418 -1.744 -1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.497 -0.026 -0.574 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.997 -0.947 -0.836 1.00 0.00 H new ATOM 364 N ALA A 25 -1.506 3.734 -3.906 1.00 0.00 N ATOM 365 CA ALA A 25 -0.541 4.511 -4.714 1.00 0.00 C ATOM 366 C ALA A 25 0.423 5.328 -3.824 1.00 0.00 C ATOM 367 O ALA A 25 1.654 5.118 -3.849 1.00 0.00 O ATOM 368 CB ALA A 25 -1.283 5.435 -5.675 1.00 0.00 C ATOM 0 H ALA A 25 -2.482 3.907 -4.149 1.00 0.00 H new ATOM 0 HA ALA A 25 0.058 3.803 -5.286 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.562 6.002 -6.264 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.909 4.841 -6.341 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.909 6.124 -5.107 1.00 0.00 H new ATOM 374 N ALA A 26 -0.141 6.202 -2.992 1.00 0.00 N ATOM 375 CA ALA A 26 0.656 7.054 -2.112 1.00 0.00 C ATOM 376 C ALA A 26 1.378 6.191 -1.101 1.00 0.00 C ATOM 377 O ALA A 26 2.577 6.409 -0.775 1.00 0.00 O ATOM 378 CB ALA A 26 -0.233 8.055 -1.403 1.00 0.00 C ATOM 0 H ALA A 26 -1.148 6.339 -2.909 1.00 0.00 H new ATOM 0 HA ALA A 26 1.386 7.603 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.374 8.683 -0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.738 8.679 -2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.975 7.524 -0.807 1.00 0.00 H new ATOM 384 N HIS A 27 0.669 5.181 -0.635 1.00 0.00 N ATOM 385 CA HIS A 27 1.218 4.227 0.283 1.00 0.00 C ATOM 386 C HIS A 27 2.431 3.571 -0.324 1.00 0.00 C ATOM 387 O HIS A 27 3.431 3.440 0.328 1.00 0.00 O ATOM 388 CB HIS A 27 0.186 3.150 0.699 1.00 0.00 C ATOM 389 CG HIS A 27 0.813 2.021 1.465 1.00 0.00 C ATOM 390 ND1 HIS A 27 1.229 2.116 2.769 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.241 0.843 1.024 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.910 1.044 3.088 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.948 0.248 2.023 1.00 0.00 N ATOM 0 H HIS A 27 -0.304 5.007 -0.888 1.00 0.00 H new ATOM 0 HA HIS A 27 1.503 4.769 1.185 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.591 3.612 1.309 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.301 2.754 -0.192 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.038 2.900 3.393 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.059 0.429 0.043 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.362 0.842 4.048 1.00 0.00 H new ATOM 401 N LEU A 28 2.326 3.174 -1.565 1.00 0.00 N ATOM 402 CA LEU A 28 3.387 2.484 -2.231 1.00 0.00 C ATOM 403 C LEU A 28 4.543 3.389 -2.462 1.00 0.00 C ATOM 404 O LEU A 28 5.651 2.948 -2.450 1.00 0.00 O ATOM 405 CB LEU A 28 2.925 1.825 -3.522 1.00 0.00 C ATOM 406 CG LEU A 28 3.269 0.333 -3.665 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.764 0.136 -3.855 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.793 -0.438 -2.431 1.00 0.00 C ATOM 0 H LEU A 28 1.497 3.323 -2.140 1.00 0.00 H new ATOM 0 HA LEU A 28 3.714 1.679 -1.573 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.844 1.940 -3.601 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.365 2.363 -4.362 1.00 0.00 H new ATOM 0 HG LEU A 28 2.757 -0.051 -4.547 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.981 -0.928 -3.954 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.088 0.658 -4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.296 0.537 -2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.042 -1.493 -2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.284 -0.042 -1.542 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.713 -0.329 -2.328 1.00 0.00 H new ATOM 420 N GLN A 29 4.286 4.667 -2.636 1.00 0.00 N ATOM 421 CA GLN A 29 5.390 5.604 -2.749 1.00 0.00 C ATOM 422 C GLN A 29 6.177 5.626 -1.450 1.00 0.00 C ATOM 423 O GLN A 29 7.403 5.567 -1.452 1.00 0.00 O ATOM 424 CB GLN A 29 4.930 7.007 -3.144 1.00 0.00 C ATOM 425 CG GLN A 29 4.270 7.075 -4.511 1.00 0.00 C ATOM 426 CD GLN A 29 5.095 6.380 -5.577 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.975 6.982 -6.195 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.800 5.130 -5.818 1.00 0.00 N ATOM 0 H GLN A 29 3.354 5.076 -2.701 1.00 0.00 H new ATOM 0 HA GLN A 29 6.039 5.261 -3.555 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.229 7.374 -2.394 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.789 7.678 -3.132 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.283 6.615 -4.460 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.122 8.118 -4.790 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.064 4.667 -5.284 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.305 4.617 -6.540 1.00 0.00 H new ATOM 437 N ARG A 30 5.459 5.604 -0.346 1.00 0.00 N ATOM 438 CA ARG A 30 6.074 5.603 0.967 1.00 0.00 C ATOM 439 C ARG A 30 6.726 4.233 1.223 1.00 0.00 C ATOM 440 O ARG A 30 7.838 4.135 1.729 1.00 0.00 O ATOM 441 CB ARG A 30 4.988 5.899 2.013 1.00 0.00 C ATOM 442 CG ARG A 30 5.477 6.105 3.439 1.00 0.00 C ATOM 443 CD ARG A 30 6.438 7.279 3.555 1.00 0.00 C ATOM 444 NE ARG A 30 5.910 8.529 2.971 1.00 0.00 N ATOM 445 CZ ARG A 30 5.906 9.730 3.572 1.00 0.00 C ATOM 446 NH1 ARG A 30 6.160 9.840 4.876 1.00 0.00 N ATOM 447 NH2 ARG A 30 5.600 10.812 2.878 1.00 0.00 N ATOM 0 H ARG A 30 4.439 5.586 -0.332 1.00 0.00 H new ATOM 0 HA ARG A 30 6.849 6.367 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.446 6.792 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.274 5.076 2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.622 6.272 4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.971 5.198 3.786 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.669 7.447 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.375 7.023 3.060 1.00 0.00 H new ATOM 0 HE ARG A 30 5.515 8.475 2.032 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.360 9.006 5.429 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.154 10.758 5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.367 10.734 1.888 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.596 11.725 3.332 1.00 0.00 H new ATOM 461 N CYS A 31 6.019 3.204 0.821 1.00 0.00 N ATOM 462 CA CYS A 31 6.410 1.803 0.981 1.00 0.00 C ATOM 463 C CYS A 31 7.624 1.448 0.093 1.00 0.00 C ATOM 464 O CYS A 31 8.351 0.512 0.380 1.00 0.00 O ATOM 465 CB CYS A 31 5.205 0.913 0.598 1.00 0.00 C ATOM 466 SG CYS A 31 5.239 -0.859 1.088 1.00 0.00 S ATOM 0 H CYS A 31 5.119 3.312 0.354 1.00 0.00 H new ATOM 0 HA CYS A 31 6.700 1.634 2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.310 1.360 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.091 0.956 -0.485 1.00 0.00 H new ATOM 0 HG CYS A 31 4.395 -1.058 2.057 1.00 0.00 H new ATOM 471 N LEU A 32 7.820 2.198 -0.985 1.00 0.00 N ATOM 472 CA LEU A 32 8.896 1.928 -1.932 1.00 0.00 C ATOM 473 C LEU A 32 10.125 2.769 -1.573 1.00 0.00 C ATOM 474 O LEU A 32 11.259 2.290 -1.639 1.00 0.00 O ATOM 475 CB LEU A 32 8.405 2.228 -3.376 1.00 0.00 C ATOM 476 CG LEU A 32 8.999 1.400 -4.544 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.487 1.630 -4.723 1.00 0.00 C ATOM 478 CD2 LEU A 32 8.694 -0.085 -4.356 1.00 0.00 C ATOM 0 H LEU A 32 7.243 3.004 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 32 9.181 0.877 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.323 2.097 -3.393 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.602 3.280 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 32 8.518 1.745 -5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.851 1.026 -5.554 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.670 2.684 -4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.011 1.346 -3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.118 -0.651 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.131 -0.430 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.615 -0.234 -4.330 1.00 0.00 H new