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 161:sc= -0.785! USER MOD Set 1.2: A 15 CYS SG : rot -45:sc= -1.84! USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.05 X(o=-4.1,f=-4.4) USER MOD Set 1.4: A 31 CYS SG : rot 100:sc= -0.403 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.505 X(o=-0.51,f=-0.087) USER MOD Single : A 14 ASN : amide:sc= -1.27 K(o=-1.3,f=-2.6!) USER MOD Single : A 20 SER OG : rot 160:sc= -0.617 USER MOD Single : A 22 ASN : amide:sc= -0.474 X(o=-0.47,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -9.837 -1.668 1.598 1.00 0.00 N ATOM 121 CA TYR A 9 -8.476 -2.072 1.906 1.00 0.00 C ATOM 122 C TYR A 9 -8.168 -3.417 1.301 1.00 0.00 C ATOM 123 O TYR A 9 -9.016 -4.328 1.310 1.00 0.00 O ATOM 124 CB TYR A 9 -8.164 -2.092 3.417 1.00 0.00 C ATOM 125 CG TYR A 9 -8.088 -0.737 4.099 1.00 0.00 C ATOM 126 CD1 TYR A 9 -9.074 0.224 3.962 1.00 0.00 C ATOM 127 CD2 TYR A 9 -6.995 -0.430 4.882 1.00 0.00 C ATOM 128 CE1 TYR A 9 -8.953 1.451 4.587 1.00 0.00 C ATOM 129 CE2 TYR A 9 -6.871 0.773 5.505 1.00 0.00 C ATOM 130 CZ TYR A 9 -7.840 1.710 5.356 1.00 0.00 C ATOM 131 OH TYR A 9 -7.694 2.918 5.970 1.00 0.00 O ATOM 0 HA TYR A 9 -7.833 -1.311 1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.928 -2.686 3.918 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.214 -2.605 3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -9.946 0.013 3.361 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.214 -1.166 5.004 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.724 2.199 4.473 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.005 0.981 6.116 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.853 2.930 6.472 1.00 0.00 H new ATOM 141 N ILE A 10 -6.983 -3.538 0.764 1.00 0.00 N ATOM 142 CA ILE A 10 -6.523 -4.764 0.166 1.00 0.00 C ATOM 143 C ILE A 10 -5.147 -5.073 0.716 1.00 0.00 C ATOM 144 O ILE A 10 -4.510 -4.215 1.366 1.00 0.00 O ATOM 145 CB ILE A 10 -6.474 -4.768 -1.422 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.241 -4.026 -2.024 1.00 0.00 C ATOM 147 CG2 ILE A 10 -7.771 -4.245 -2.032 1.00 0.00 C ATOM 148 CD1 ILE A 10 -5.110 -2.574 -1.672 1.00 0.00 C ATOM 0 H ILE A 10 -6.302 -2.780 0.729 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.257 -5.527 0.427 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.358 -5.817 -1.695 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.337 -4.541 -1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.284 -4.114 -3.110 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.696 -4.264 -3.119 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.602 -4.875 -1.715 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.943 -3.222 -1.699 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.218 -2.164 -2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.989 -2.034 -2.024 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.028 -2.468 -0.590 1.00 0.00 H new ATOM 160 N HIS A 11 -4.710 -6.265 0.486 1.00 0.00 N ATOM 161 CA HIS A 11 -3.426 -6.716 0.936 1.00 0.00 C ATOM 162 C HIS A 11 -2.316 -6.076 0.101 1.00 0.00 C ATOM 163 O HIS A 11 -2.217 -6.321 -1.108 1.00 0.00 O ATOM 164 CB HIS A 11 -3.376 -8.256 0.842 1.00 0.00 C ATOM 165 CG HIS A 11 -2.062 -8.901 1.193 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.731 -9.302 2.464 1.00 0.00 N ATOM 167 CD2 HIS A 11 -1.017 -9.252 0.409 1.00 0.00 C ATOM 168 CE1 HIS A 11 -0.542 -9.873 2.446 1.00 0.00 C ATOM 169 NE2 HIS A 11 -0.093 -9.851 1.210 1.00 0.00 N ATOM 0 H HIS A 11 -5.240 -6.969 -0.028 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.271 -6.418 1.973 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.144 -8.664 1.499 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.639 -8.546 -0.175 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.931 -9.088 -0.655 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.026 -10.287 3.299 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.805 -10.223 0.901 1.00 0.00 H new ATOM 178 N CYS A 12 -1.503 -5.254 0.734 1.00 0.00 N ATOM 179 CA CYS A 12 -0.359 -4.688 0.087 1.00 0.00 C ATOM 180 C CYS A 12 0.629 -5.796 -0.092 1.00 0.00 C ATOM 181 O CYS A 12 0.949 -6.504 0.841 1.00 0.00 O ATOM 182 CB CYS A 12 0.283 -3.563 0.925 1.00 0.00 C ATOM 183 SG CYS A 12 1.781 -2.793 0.151 1.00 0.00 S ATOM 0 H CYS A 12 -1.624 -4.967 1.705 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.660 -4.246 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.461 -2.786 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.558 -3.965 1.900 1.00 0.00 H new ATOM 0 HG CYS A 12 2.010 -1.638 0.703 1.00 0.00 H new ATOM 188 N GLU A 13 1.100 -5.921 -1.264 1.00 0.00 N ATOM 189 CA GLU A 13 2.019 -6.981 -1.655 1.00 0.00 C ATOM 190 C GLU A 13 3.429 -6.523 -1.369 1.00 0.00 C ATOM 191 O GLU A 13 4.405 -7.273 -1.491 1.00 0.00 O ATOM 192 CB GLU A 13 1.877 -7.226 -3.149 1.00 0.00 C ATOM 193 CG GLU A 13 0.451 -7.467 -3.598 1.00 0.00 C ATOM 194 CD GLU A 13 0.345 -7.582 -5.086 1.00 0.00 C ATOM 195 OE1 GLU A 13 0.427 -6.556 -5.767 1.00 0.00 O ATOM 196 OE2 GLU A 13 0.160 -8.705 -5.602 1.00 0.00 O ATOM 0 H GLU A 13 0.868 -5.283 -2.026 1.00 0.00 H new ATOM 0 HA GLU A 13 1.799 -7.895 -1.104 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.277 -6.367 -3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.485 -8.087 -3.426 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.075 -8.380 -3.136 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.182 -6.650 -3.251 1.00 0.00 H new ATOM 203 N ASN A 14 3.517 -5.282 -0.989 1.00 0.00 N ATOM 204 CA ASN A 14 4.774 -4.638 -0.768 1.00 0.00 C ATOM 205 C ASN A 14 5.185 -4.602 0.694 1.00 0.00 C ATOM 206 O ASN A 14 6.345 -4.355 1.004 1.00 0.00 O ATOM 207 CB ASN A 14 4.795 -3.267 -1.439 1.00 0.00 C ATOM 208 CG ASN A 14 4.993 -3.385 -2.936 1.00 0.00 C ATOM 209 OD1 ASN A 14 6.123 -3.417 -3.417 1.00 0.00 O ATOM 210 ND2 ASN A 14 3.915 -3.454 -3.686 1.00 0.00 N ATOM 0 H ASN A 14 2.708 -4.684 -0.823 1.00 0.00 H new ATOM 0 HA ASN A 14 5.543 -5.247 -1.244 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.860 -2.746 -1.235 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.596 -2.664 -1.011 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.003 -3.537 -4.699 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.991 -3.425 -3.255 1.00 0.00 H new ATOM 217 N CYS A 15 4.247 -4.831 1.593 1.00 0.00 N ATOM 218 CA CYS A 15 4.591 -4.960 3.020 1.00 0.00 C ATOM 219 C CYS A 15 3.660 -5.924 3.737 1.00 0.00 C ATOM 220 O CYS A 15 3.791 -6.144 4.931 1.00 0.00 O ATOM 221 CB CYS A 15 4.620 -3.600 3.750 1.00 0.00 C ATOM 222 SG CYS A 15 3.062 -2.660 3.717 1.00 0.00 S ATOM 0 H CYS A 15 3.255 -4.932 1.379 1.00 0.00 H new ATOM 0 HA CYS A 15 5.601 -5.368 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.899 -3.771 4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.404 -2.986 3.307 1.00 0.00 H new ATOM 0 HG CYS A 15 2.575 -2.670 2.512 1.00 0.00 H new ATOM 227 N GLY A 16 2.737 -6.526 2.996 1.00 0.00 N ATOM 228 CA GLY A 16 1.775 -7.430 3.591 1.00 0.00 C ATOM 229 C GLY A 16 0.819 -6.723 4.518 1.00 0.00 C ATOM 230 O GLY A 16 0.389 -7.279 5.529 1.00 0.00 O ATOM 0 H GLY A 16 2.639 -6.402 1.988 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.211 -7.927 2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.304 -8.207 4.143 1.00 0.00 H new ATOM 234 N ARG A 17 0.456 -5.518 4.168 1.00 0.00 N ATOM 235 CA ARG A 17 -0.365 -4.715 5.053 1.00 0.00 C ATOM 236 C ARG A 17 -1.690 -4.358 4.398 1.00 0.00 C ATOM 237 O ARG A 17 -1.767 -4.233 3.188 1.00 0.00 O ATOM 238 CB ARG A 17 0.411 -3.467 5.527 1.00 0.00 C ATOM 239 CG ARG A 17 -0.395 -2.509 6.381 1.00 0.00 C ATOM 240 CD ARG A 17 0.408 -1.299 6.798 1.00 0.00 C ATOM 241 NE ARG A 17 -0.408 -0.351 7.572 1.00 0.00 N ATOM 242 CZ ARG A 17 -0.069 0.925 7.850 1.00 0.00 C ATOM 243 NH1 ARG A 17 1.091 1.441 7.411 1.00 0.00 N ATOM 244 NH2 ARG A 17 -0.886 1.683 8.578 1.00 0.00 N ATOM 0 H ARG A 17 0.709 -5.069 3.288 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.603 -5.305 5.938 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.284 -3.792 6.094 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.780 -2.931 4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.276 -2.185 5.827 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.752 -3.030 7.270 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.263 -1.617 7.395 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.804 -0.801 5.913 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.303 -0.686 7.928 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.729 0.866 6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.334 2.407 7.629 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.765 1.299 8.924 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.633 2.648 8.790 1.00 0.00 H new ATOM 258 N ASP A 18 -2.704 -4.221 5.205 1.00 0.00 N ATOM 259 CA ASP A 18 -4.049 -3.895 4.792 1.00 0.00 C ATOM 260 C ASP A 18 -4.118 -2.418 4.579 1.00 0.00 C ATOM 261 O ASP A 18 -4.066 -1.633 5.538 1.00 0.00 O ATOM 262 CB ASP A 18 -4.972 -4.263 5.911 1.00 0.00 C ATOM 263 CG ASP A 18 -6.416 -4.059 5.639 1.00 0.00 C ATOM 264 OD1 ASP A 18 -6.988 -4.841 4.861 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.023 -3.180 6.261 1.00 0.00 O ATOM 0 H ASP A 18 -2.617 -4.338 6.215 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.324 -4.424 3.880 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.812 -5.312 6.162 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.700 -3.680 6.791 1.00 0.00 H new ATOM 270 N VAL A 19 -4.139 -2.035 3.356 1.00 0.00 N ATOM 271 CA VAL A 19 -4.125 -0.630 2.988 1.00 0.00 C ATOM 272 C VAL A 19 -5.202 -0.348 1.946 1.00 0.00 C ATOM 273 O VAL A 19 -5.508 -1.210 1.135 1.00 0.00 O ATOM 274 CB VAL A 19 -2.722 -0.231 2.448 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.647 1.258 2.130 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.654 -0.617 3.459 1.00 0.00 C ATOM 0 H VAL A 19 -4.167 -2.675 2.562 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.337 -0.031 3.874 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.548 -0.771 1.517 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.653 1.500 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.391 1.506 1.373 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.844 1.834 3.034 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.673 -0.336 3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.839 -0.099 4.400 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.683 -1.694 3.626 1.00 0.00 H new ATOM 286 N SER A 20 -5.794 0.842 2.014 1.00 0.00 N ATOM 287 CA SER A 20 -6.844 1.268 1.106 1.00 0.00 C ATOM 288 C SER A 20 -6.322 1.229 -0.333 1.00 0.00 C ATOM 289 O SER A 20 -5.289 1.815 -0.629 1.00 0.00 O ATOM 290 CB SER A 20 -7.288 2.699 1.482 1.00 0.00 C ATOM 291 OG SER A 20 -8.391 3.147 0.709 1.00 0.00 O ATOM 0 H SER A 20 -5.551 1.544 2.713 1.00 0.00 H new ATOM 0 HA SER A 20 -7.700 0.598 1.184 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.554 2.728 2.539 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.451 3.383 1.345 1.00 0.00 H new ATOM 0 HG SER A 20 -8.835 3.888 1.172 1.00 0.00 H new ATOM 297 N ALA A 21 -7.044 0.540 -1.210 1.00 0.00 N ATOM 298 CA ALA A 21 -6.675 0.372 -2.616 1.00 0.00 C ATOM 299 C ALA A 21 -6.570 1.699 -3.313 1.00 0.00 C ATOM 300 O ALA A 21 -5.729 1.895 -4.192 1.00 0.00 O ATOM 301 CB ALA A 21 -7.700 -0.500 -3.331 1.00 0.00 C ATOM 0 H ALA A 21 -7.917 0.074 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.700 -0.114 -2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.413 -0.616 -4.376 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.740 -1.479 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.681 -0.029 -3.275 1.00 0.00 H new ATOM 307 N ASN A 22 -7.383 2.622 -2.882 1.00 0.00 N ATOM 308 CA ASN A 22 -7.426 3.945 -3.511 1.00 0.00 C ATOM 309 C ASN A 22 -6.213 4.783 -3.078 1.00 0.00 C ATOM 310 O ASN A 22 -5.695 5.606 -3.831 1.00 0.00 O ATOM 311 CB ASN A 22 -8.743 4.663 -3.165 1.00 0.00 C ATOM 312 CG ASN A 22 -8.923 6.025 -3.853 1.00 0.00 C ATOM 313 OD1 ASN A 22 -9.541 6.934 -3.288 1.00 0.00 O ATOM 314 ND2 ASN A 22 -8.456 6.164 -5.077 1.00 0.00 N ATOM 0 H ASN A 22 -8.029 2.500 -2.102 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.383 3.819 -4.593 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.577 4.018 -3.440 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.792 4.806 -2.085 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.601 7.038 -5.582 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.949 5.397 -5.520 1.00 0.00 H new ATOM 321 N ARG A 23 -5.729 4.507 -1.889 1.00 0.00 N ATOM 322 CA ARG A 23 -4.612 5.246 -1.298 1.00 0.00 C ATOM 323 C ARG A 23 -3.321 4.435 -1.432 1.00 0.00 C ATOM 324 O ARG A 23 -2.252 4.861 -0.977 1.00 0.00 O ATOM 325 CB ARG A 23 -4.871 5.506 0.209 1.00 0.00 C ATOM 326 CG ARG A 23 -5.954 6.539 0.594 1.00 0.00 C ATOM 327 CD ARG A 23 -7.334 6.233 0.018 1.00 0.00 C ATOM 328 NE ARG A 23 -8.414 6.869 0.776 1.00 0.00 N ATOM 329 CZ ARG A 23 -8.862 8.120 0.629 1.00 0.00 C ATOM 330 NH1 ARG A 23 -8.320 8.935 -0.280 1.00 0.00 N ATOM 331 NH2 ARG A 23 -9.854 8.554 1.405 1.00 0.00 N ATOM 0 H ARG A 23 -6.093 3.763 -1.294 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.517 6.196 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.138 4.555 0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.931 5.825 0.659 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.027 6.586 1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.639 7.525 0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.374 6.570 -1.018 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.488 5.154 0.008 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.871 6.300 1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.557 8.605 -0.870 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.670 9.888 -0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.264 7.934 2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.203 9.507 1.301 1.00 0.00 H new ATOM 345 N LEU A 24 -3.428 3.276 -2.079 1.00 0.00 N ATOM 346 CA LEU A 24 -2.333 2.316 -2.171 1.00 0.00 C ATOM 347 C LEU A 24 -1.164 2.925 -2.918 1.00 0.00 C ATOM 348 O LEU A 24 -0.034 2.689 -2.565 1.00 0.00 O ATOM 349 CB LEU A 24 -2.821 1.003 -2.837 1.00 0.00 C ATOM 350 CG LEU A 24 -2.021 -0.317 -2.578 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.620 -0.316 -3.171 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.975 -0.656 -1.097 1.00 0.00 C ATOM 0 H LEU A 24 -4.279 2.977 -2.555 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.990 2.067 -1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.849 0.834 -2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.845 1.168 -3.914 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.573 -1.096 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.130 -1.264 -2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.682 -0.184 -4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.042 0.501 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.412 -1.578 -0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.490 0.155 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.990 -0.788 -0.722 1.00 0.00 H new ATOM 364 N ALA A 25 -1.458 3.731 -3.917 1.00 0.00 N ATOM 365 CA ALA A 25 -0.430 4.417 -4.699 1.00 0.00 C ATOM 366 C ALA A 25 0.484 5.278 -3.822 1.00 0.00 C ATOM 367 O ALA A 25 1.706 5.091 -3.822 1.00 0.00 O ATOM 368 CB ALA A 25 -1.059 5.253 -5.785 1.00 0.00 C ATOM 0 H ALA A 25 -2.412 3.934 -4.216 1.00 0.00 H new ATOM 0 HA ALA A 25 0.191 3.648 -5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.278 5.755 -6.356 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.638 4.611 -6.449 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.716 5.998 -5.336 1.00 0.00 H new ATOM 374 N ALA A 26 -0.113 6.175 -3.033 1.00 0.00 N ATOM 375 CA ALA A 26 0.643 7.068 -2.145 1.00 0.00 C ATOM 376 C ALA A 26 1.371 6.239 -1.113 1.00 0.00 C ATOM 377 O ALA A 26 2.569 6.486 -0.770 1.00 0.00 O ATOM 378 CB ALA A 26 -0.295 8.048 -1.465 1.00 0.00 C ATOM 0 H ALA A 26 -1.124 6.304 -2.990 1.00 0.00 H new ATOM 0 HA ALA A 26 1.366 7.636 -2.730 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.277 8.704 -0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.807 8.645 -2.220 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.030 7.499 -0.877 1.00 0.00 H new ATOM 384 N HIS A 27 0.672 5.224 -0.652 1.00 0.00 N ATOM 385 CA HIS A 27 1.222 4.289 0.268 1.00 0.00 C ATOM 386 C HIS A 27 2.444 3.616 -0.339 1.00 0.00 C ATOM 387 O HIS A 27 3.434 3.498 0.308 1.00 0.00 O ATOM 388 CB HIS A 27 0.178 3.239 0.696 1.00 0.00 C ATOM 389 CG HIS A 27 0.779 2.093 1.451 1.00 0.00 C ATOM 390 ND1 HIS A 27 1.148 2.146 2.771 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.199 0.916 0.993 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.790 1.046 3.086 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.846 0.274 1.995 1.00 0.00 N ATOM 0 H HIS A 27 -0.296 5.035 -0.914 1.00 0.00 H new ATOM 0 HA HIS A 27 1.526 4.832 1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.579 3.719 1.316 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.330 2.857 -0.190 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.954 2.919 3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.049 0.537 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.201 0.806 4.056 1.00 0.00 H new ATOM 401 N LEU A 28 2.348 3.194 -1.581 1.00 0.00 N ATOM 402 CA LEU A 28 3.432 2.500 -2.257 1.00 0.00 C ATOM 403 C LEU A 28 4.588 3.407 -2.495 1.00 0.00 C ATOM 404 O LEU A 28 5.728 2.956 -2.551 1.00 0.00 O ATOM 405 CB LEU A 28 2.975 1.887 -3.563 1.00 0.00 C ATOM 406 CG LEU A 28 3.154 0.375 -3.703 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.606 0.054 -3.965 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.689 -0.342 -2.434 1.00 0.00 C ATOM 0 H LEU A 28 1.515 3.321 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 28 3.752 1.694 -1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.919 2.120 -3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.516 2.372 -4.376 1.00 0.00 H new ATOM 0 HG LEU A 28 2.548 0.030 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.728 -1.025 -4.064 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.926 0.541 -4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.214 0.413 -3.134 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.824 -1.417 -2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.276 0.006 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.635 -0.126 -2.260 1.00 0.00 H new ATOM 420 N GLN A 29 4.308 4.679 -2.637 1.00 0.00 N ATOM 421 CA GLN A 29 5.362 5.639 -2.757 1.00 0.00 C ATOM 422 C GLN A 29 6.162 5.629 -1.471 1.00 0.00 C ATOM 423 O GLN A 29 7.369 5.516 -1.490 1.00 0.00 O ATOM 424 CB GLN A 29 4.823 7.040 -3.045 1.00 0.00 C ATOM 425 CG GLN A 29 3.979 7.147 -4.310 1.00 0.00 C ATOM 426 CD GLN A 29 4.682 6.600 -5.537 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.418 7.319 -6.204 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.415 5.354 -5.880 1.00 0.00 N ATOM 0 H GLN A 29 3.365 5.066 -2.671 1.00 0.00 H new ATOM 0 HA GLN A 29 5.997 5.368 -3.600 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.223 7.366 -2.195 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.664 7.729 -3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.043 6.608 -4.163 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.721 8.192 -4.481 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.798 4.786 -5.299 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.826 4.959 -6.726 1.00 0.00 H new ATOM 437 N ARG A 30 5.462 5.635 -0.350 1.00 0.00 N ATOM 438 CA ARG A 30 6.121 5.637 0.949 1.00 0.00 C ATOM 439 C ARG A 30 6.692 4.253 1.267 1.00 0.00 C ATOM 440 O ARG A 30 7.797 4.130 1.784 1.00 0.00 O ATOM 441 CB ARG A 30 5.134 6.073 1.999 1.00 0.00 C ATOM 442 CG ARG A 30 5.780 6.533 3.275 1.00 0.00 C ATOM 443 CD ARG A 30 4.777 7.231 4.156 1.00 0.00 C ATOM 444 NE ARG A 30 4.159 8.380 3.461 1.00 0.00 N ATOM 445 CZ ARG A 30 3.570 9.421 4.040 1.00 0.00 C ATOM 446 NH1 ARG A 30 3.575 9.541 5.363 1.00 0.00 N ATOM 447 NH2 ARG A 30 3.002 10.355 3.278 1.00 0.00 N ATOM 0 H ARG A 30 4.443 5.639 -0.310 1.00 0.00 H new ATOM 0 HA ARG A 30 6.956 6.337 0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.523 6.882 1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.461 5.245 2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.203 5.679 3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.605 7.208 3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.002 6.526 4.458 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.267 7.575 5.067 1.00 0.00 H new ATOM 0 HE ARG A 30 4.187 8.373 2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.032 8.833 5.938 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.122 10.341 5.804 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.022 10.266 2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.547 11.159 3.711 1.00 0.00 H new ATOM 461 N CYS A 31 5.943 3.233 0.898 1.00 0.00 N ATOM 462 CA CYS A 31 6.291 1.829 1.096 1.00 0.00 C ATOM 463 C CYS A 31 7.604 1.508 0.368 1.00 0.00 C ATOM 464 O CYS A 31 8.440 0.769 0.876 1.00 0.00 O ATOM 465 CB CYS A 31 5.136 0.930 0.549 1.00 0.00 C ATOM 466 SG CYS A 31 5.116 -0.865 1.018 1.00 0.00 S ATOM 0 H CYS A 31 5.043 3.357 0.435 1.00 0.00 H new ATOM 0 HA CYS A 31 6.427 1.633 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.192 1.368 0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.157 0.988 -0.539 1.00 0.00 H new ATOM 0 HG CYS A 31 4.274 -1.050 1.991 1.00 0.00 H new ATOM 471 N LEU A 32 7.787 2.099 -0.812 1.00 0.00 N ATOM 472 CA LEU A 32 8.960 1.839 -1.629 1.00 0.00 C ATOM 473 C LEU A 32 10.015 2.944 -1.590 1.00 0.00 C ATOM 474 O LEU A 32 11.105 2.775 -2.114 1.00 0.00 O ATOM 475 CB LEU A 32 8.568 1.429 -3.058 1.00 0.00 C ATOM 476 CG LEU A 32 8.563 -0.090 -3.340 1.00 0.00 C ATOM 477 CD1 LEU A 32 9.974 -0.639 -3.295 1.00 0.00 C ATOM 478 CD2 LEU A 32 7.704 -0.839 -2.335 1.00 0.00 C ATOM 0 H LEU A 32 7.131 2.764 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 32 9.460 0.986 -1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.574 1.823 -3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.256 1.907 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 32 8.142 -0.236 -4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 32 9.954 -1.710 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.583 -0.140 -4.049 1.00 0.00 H new ATOM 0 HD13 LEU A 32 10.402 -0.463 -2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.723 -1.905 -2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.094 -0.676 -1.330 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.678 -0.474 -2.390 1.00 0.00 H new