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 160:sc= -1.14! USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= -2.01! USER MOD Set 1.3: A 27 HIS : no HE2:sc= -2.06 X(o=-5.1,f=-5.5!) USER MOD Set 1.4: A 31 CYS SG : rot 100:sc= 0.112 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) USER MOD Single : A 14 ASN : amide:sc= -2.65 X(o=-2.6,f=-3.1!) USER MOD Single : A 20 SER OG : rot -31:sc= 0.0581 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 29 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -9.761 -1.511 1.922 1.00 0.00 N ATOM 121 CA TYR A 9 -8.355 -1.770 1.988 1.00 0.00 C ATOM 122 C TYR A 9 -8.043 -2.952 1.118 1.00 0.00 C ATOM 123 O TYR A 9 -8.909 -3.801 0.885 1.00 0.00 O ATOM 124 CB TYR A 9 -7.881 -2.014 3.425 1.00 0.00 C ATOM 125 CG TYR A 9 -7.969 -0.822 4.403 1.00 0.00 C ATOM 126 CD1 TYR A 9 -9.135 -0.079 4.574 1.00 0.00 C ATOM 127 CD2 TYR A 9 -6.864 -0.459 5.154 1.00 0.00 C ATOM 128 CE1 TYR A 9 -9.182 0.982 5.459 1.00 0.00 C ATOM 129 CE2 TYR A 9 -6.902 0.594 6.038 1.00 0.00 C ATOM 130 CZ TYR A 9 -8.060 1.312 6.187 1.00 0.00 C ATOM 131 OH TYR A 9 -8.100 2.370 7.078 1.00 0.00 O ATOM 0 HA TYR A 9 -7.821 -0.890 1.630 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.464 -2.836 3.839 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -6.844 -2.346 3.388 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.017 -0.336 4.006 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.947 -1.018 5.043 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -10.093 1.549 5.579 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.024 0.854 6.611 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.226 2.467 7.510 1.00 0.00 H new ATOM 141 N ILE A 10 -6.855 -2.992 0.620 1.00 0.00 N ATOM 142 CA ILE A 10 -6.411 -4.035 -0.215 1.00 0.00 C ATOM 143 C ILE A 10 -5.123 -4.579 0.398 1.00 0.00 C ATOM 144 O ILE A 10 -4.435 -3.864 1.157 1.00 0.00 O ATOM 145 CB ILE A 10 -6.159 -3.503 -1.675 1.00 0.00 C ATOM 146 CG1 ILE A 10 -6.153 -4.640 -2.680 1.00 0.00 C ATOM 147 CG2 ILE A 10 -4.875 -2.692 -1.788 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.498 -5.302 -2.793 1.00 0.00 C ATOM 0 H ILE A 10 -6.151 -2.275 0.793 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.161 -4.822 -0.288 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.988 -2.834 -1.905 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.854 -4.259 -3.656 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.409 -5.380 -2.385 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.750 -2.350 -2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.929 -1.831 -1.122 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.026 -3.315 -1.507 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.446 -6.109 -3.523 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.786 -5.708 -1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.238 -4.569 -3.114 1.00 0.00 H new ATOM 160 N HIS A 11 -4.808 -5.807 0.124 1.00 0.00 N ATOM 161 CA HIS A 11 -3.604 -6.388 0.648 1.00 0.00 C ATOM 162 C HIS A 11 -2.400 -5.887 -0.135 1.00 0.00 C ATOM 163 O HIS A 11 -2.232 -6.228 -1.296 1.00 0.00 O ATOM 164 CB HIS A 11 -3.673 -7.929 0.612 1.00 0.00 C ATOM 165 CG HIS A 11 -2.446 -8.624 1.154 1.00 0.00 C ATOM 166 ND1 HIS A 11 -2.210 -8.810 2.498 1.00 0.00 N ATOM 167 CD2 HIS A 11 -1.390 -9.178 0.515 1.00 0.00 C ATOM 168 CE1 HIS A 11 -1.070 -9.446 2.658 1.00 0.00 C ATOM 169 NE2 HIS A 11 -0.557 -9.678 1.473 1.00 0.00 N ATOM 0 H HIS A 11 -5.366 -6.430 -0.460 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.498 -6.083 1.689 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.542 -8.255 1.184 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.831 -8.249 -0.418 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.235 -9.217 -0.553 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.631 -9.729 3.603 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.326 -10.157 1.296 1.00 0.00 H new ATOM 178 N CYS A 12 -1.589 -5.075 0.489 1.00 0.00 N ATOM 179 CA CYS A 12 -0.375 -4.621 -0.108 1.00 0.00 C ATOM 180 C CYS A 12 0.553 -5.794 -0.129 1.00 0.00 C ATOM 181 O CYS A 12 0.633 -6.529 0.839 1.00 0.00 O ATOM 182 CB CYS A 12 0.255 -3.502 0.731 1.00 0.00 C ATOM 183 SG CYS A 12 1.838 -2.851 0.073 1.00 0.00 S ATOM 0 H CYS A 12 -1.758 -4.713 1.427 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.564 -4.229 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.456 -2.680 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.423 -3.874 1.742 1.00 0.00 H new ATOM 0 HG CYS A 12 2.061 -1.670 0.568 1.00 0.00 H new ATOM 188 N GLU A 13 1.217 -5.986 -1.205 1.00 0.00 N ATOM 189 CA GLU A 13 2.145 -7.087 -1.326 1.00 0.00 C ATOM 190 C GLU A 13 3.538 -6.572 -1.148 1.00 0.00 C ATOM 191 O GLU A 13 4.499 -7.311 -1.192 1.00 0.00 O ATOM 192 CB GLU A 13 2.012 -7.783 -2.670 1.00 0.00 C ATOM 193 CG GLU A 13 0.686 -8.476 -2.895 1.00 0.00 C ATOM 194 CD GLU A 13 0.660 -9.208 -4.209 1.00 0.00 C ATOM 195 OE1 GLU A 13 1.382 -10.228 -4.353 1.00 0.00 O ATOM 196 OE2 GLU A 13 -0.066 -8.783 -5.131 1.00 0.00 O ATOM 0 H GLU A 13 1.146 -5.397 -2.035 1.00 0.00 H new ATOM 0 HA GLU A 13 1.917 -7.821 -0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.161 -7.048 -3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.811 -8.518 -2.764 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.499 -9.178 -2.083 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.118 -7.741 -2.871 1.00 0.00 H new ATOM 203 N ASN A 14 3.624 -5.295 -0.916 1.00 0.00 N ATOM 204 CA ASN A 14 4.898 -4.633 -0.777 1.00 0.00 C ATOM 205 C ASN A 14 5.372 -4.652 0.670 1.00 0.00 C ATOM 206 O ASN A 14 6.553 -4.840 0.938 1.00 0.00 O ATOM 207 CB ASN A 14 4.855 -3.224 -1.401 1.00 0.00 C ATOM 208 CG ASN A 14 4.799 -3.274 -2.916 1.00 0.00 C ATOM 209 OD1 ASN A 14 3.730 -3.373 -3.497 1.00 0.00 O ATOM 210 ND2 ASN A 14 5.929 -3.192 -3.564 1.00 0.00 N ATOM 0 H ASN A 14 2.817 -4.679 -0.817 1.00 0.00 H new ATOM 0 HA ASN A 14 5.649 -5.187 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.985 -2.687 -1.024 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.736 -2.663 -1.089 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.935 -3.210 -4.584 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.807 -3.110 -3.051 1.00 0.00 H new ATOM 217 N CYS A 15 4.453 -4.468 1.604 1.00 0.00 N ATOM 218 CA CYS A 15 4.777 -4.641 3.026 1.00 0.00 C ATOM 219 C CYS A 15 3.870 -5.702 3.649 1.00 0.00 C ATOM 220 O CYS A 15 3.979 -6.014 4.844 1.00 0.00 O ATOM 221 CB CYS A 15 4.646 -3.320 3.799 1.00 0.00 C ATOM 222 SG CYS A 15 3.004 -2.556 3.687 1.00 0.00 S ATOM 0 H CYS A 15 3.486 -4.202 1.415 1.00 0.00 H new ATOM 0 HA CYS A 15 5.815 -4.968 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.880 -3.501 4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.389 -2.616 3.423 1.00 0.00 H new ATOM 0 HG CYS A 15 2.571 -2.636 2.464 1.00 0.00 H new ATOM 227 N GLY A 16 2.983 -6.267 2.823 1.00 0.00 N ATOM 228 CA GLY A 16 2.037 -7.265 3.292 1.00 0.00 C ATOM 229 C GLY A 16 1.030 -6.687 4.252 1.00 0.00 C ATOM 230 O GLY A 16 0.626 -7.337 5.206 1.00 0.00 O ATOM 0 H GLY A 16 2.906 -6.046 1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.516 -7.699 2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.578 -8.075 3.780 1.00 0.00 H new ATOM 234 N ARG A 17 0.620 -5.484 4.003 1.00 0.00 N ATOM 235 CA ARG A 17 -0.245 -4.798 4.912 1.00 0.00 C ATOM 236 C ARG A 17 -1.549 -4.441 4.218 1.00 0.00 C ATOM 237 O ARG A 17 -1.564 -4.140 3.036 1.00 0.00 O ATOM 238 CB ARG A 17 0.489 -3.565 5.463 1.00 0.00 C ATOM 239 CG ARG A 17 -0.232 -2.715 6.504 1.00 0.00 C ATOM 240 CD ARG A 17 -0.375 -3.415 7.859 1.00 0.00 C ATOM 241 NE ARG A 17 -1.447 -4.427 7.885 1.00 0.00 N ATOM 242 CZ ARG A 17 -1.273 -5.741 8.129 1.00 0.00 C ATOM 243 NH1 ARG A 17 -0.048 -6.229 8.365 1.00 0.00 N ATOM 244 NH2 ARG A 17 -2.328 -6.549 8.159 1.00 0.00 N ATOM 0 H ARG A 17 0.872 -4.952 3.170 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.503 -5.439 5.755 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.430 -3.902 5.899 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.741 -2.921 4.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.312 -1.780 6.641 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.222 -2.456 6.130 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.571 -3.892 8.115 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.573 -2.667 8.627 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.398 -4.106 7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.759 -5.605 8.361 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.078 -7.224 8.549 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.263 -6.174 7.998 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.203 -7.544 8.343 1.00 0.00 H new ATOM 258 N ASP A 18 -2.610 -4.522 4.941 1.00 0.00 N ATOM 259 CA ASP A 18 -3.937 -4.192 4.475 1.00 0.00 C ATOM 260 C ASP A 18 -4.072 -2.696 4.522 1.00 0.00 C ATOM 261 O ASP A 18 -4.185 -2.105 5.597 1.00 0.00 O ATOM 262 CB ASP A 18 -4.923 -4.800 5.426 1.00 0.00 C ATOM 263 CG ASP A 18 -6.358 -4.666 5.016 1.00 0.00 C ATOM 264 OD1 ASP A 18 -6.769 -5.348 4.054 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.109 -3.950 5.695 1.00 0.00 O ATOM 0 H ASP A 18 -2.591 -4.831 5.913 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.112 -4.561 3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.690 -5.859 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.795 -4.338 6.405 1.00 0.00 H new ATOM 270 N VAL A 19 -3.954 -2.091 3.401 1.00 0.00 N ATOM 271 CA VAL A 19 -3.959 -0.640 3.303 1.00 0.00 C ATOM 272 C VAL A 19 -4.977 -0.204 2.268 1.00 0.00 C ATOM 273 O VAL A 19 -5.227 -0.942 1.323 1.00 0.00 O ATOM 274 CB VAL A 19 -2.544 -0.120 2.942 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.489 1.403 2.935 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.541 -0.681 3.925 1.00 0.00 C ATOM 0 H VAL A 19 -3.849 -2.570 2.507 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.237 -0.214 4.267 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.299 -0.456 1.934 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.481 1.730 2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.195 1.789 2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.752 1.781 3.923 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.544 -0.318 3.675 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.802 -0.360 4.934 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.553 -1.770 3.876 1.00 0.00 H new ATOM 286 N SER A 20 -5.568 0.983 2.472 1.00 0.00 N ATOM 287 CA SER A 20 -6.622 1.532 1.640 1.00 0.00 C ATOM 288 C SER A 20 -6.306 1.384 0.149 1.00 0.00 C ATOM 289 O SER A 20 -5.338 1.939 -0.356 1.00 0.00 O ATOM 290 CB SER A 20 -6.783 2.994 2.010 1.00 0.00 C ATOM 291 OG SER A 20 -6.881 3.117 3.424 1.00 0.00 O ATOM 0 H SER A 20 -5.311 1.596 3.245 1.00 0.00 H new ATOM 0 HA SER A 20 -7.548 0.984 1.815 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.933 3.569 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.675 3.404 1.536 1.00 0.00 H new ATOM 0 HG SER A 20 -7.310 2.317 3.793 1.00 0.00 H new ATOM 297 N ALA A 21 -7.181 0.659 -0.516 1.00 0.00 N ATOM 298 CA ALA A 21 -7.071 0.248 -1.908 1.00 0.00 C ATOM 299 C ALA A 21 -6.859 1.418 -2.840 1.00 0.00 C ATOM 300 O ALA A 21 -5.939 1.432 -3.652 1.00 0.00 O ATOM 301 CB ALA A 21 -8.341 -0.499 -2.289 1.00 0.00 C ATOM 0 H ALA A 21 -8.038 0.320 -0.079 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.197 -0.395 -2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.278 -0.816 -3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.454 -1.374 -1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.202 0.158 -2.161 1.00 0.00 H new ATOM 307 N ASN A 22 -7.675 2.414 -2.671 1.00 0.00 N ATOM 308 CA ASN A 22 -7.679 3.590 -3.531 1.00 0.00 C ATOM 309 C ASN A 22 -6.464 4.498 -3.248 1.00 0.00 C ATOM 310 O ASN A 22 -6.112 5.361 -4.050 1.00 0.00 O ATOM 311 CB ASN A 22 -8.990 4.346 -3.292 1.00 0.00 C ATOM 312 CG ASN A 22 -9.229 5.520 -4.226 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.784 5.533 -5.372 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.958 6.494 -3.749 1.00 0.00 N ATOM 0 H ASN A 22 -8.371 2.447 -1.926 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.606 3.282 -4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.820 3.646 -3.392 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.001 4.709 -2.264 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.176 7.301 -4.333 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.309 6.447 -2.793 1.00 0.00 H new ATOM 321 N ARG A 23 -5.800 4.262 -2.135 1.00 0.00 N ATOM 322 CA ARG A 23 -4.698 5.099 -1.707 1.00 0.00 C ATOM 323 C ARG A 23 -3.394 4.286 -1.730 1.00 0.00 C ATOM 324 O ARG A 23 -2.327 4.750 -1.285 1.00 0.00 O ATOM 325 CB ARG A 23 -4.996 5.601 -0.290 1.00 0.00 C ATOM 326 CG ARG A 23 -4.048 6.657 0.218 1.00 0.00 C ATOM 327 CD ARG A 23 -4.330 6.999 1.660 1.00 0.00 C ATOM 328 NE ARG A 23 -3.432 8.037 2.151 1.00 0.00 N ATOM 329 CZ ARG A 23 -3.038 8.172 3.423 1.00 0.00 C ATOM 330 NH1 ARG A 23 -3.453 7.312 4.357 1.00 0.00 N ATOM 331 NH2 ARG A 23 -2.226 9.164 3.761 1.00 0.00 N ATOM 0 H ARG A 23 -6.008 3.488 -1.504 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.581 5.950 -2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.010 6.001 -0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.973 4.752 0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.021 6.305 0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.137 7.554 -0.395 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.363 7.333 1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.224 6.105 2.274 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.077 8.712 1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.075 6.545 4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.148 7.423 5.324 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.903 9.822 3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.925 9.269 4.730 1.00 0.00 H new ATOM 345 N LEU A 24 -3.475 3.092 -2.305 1.00 0.00 N ATOM 346 CA LEU A 24 -2.353 2.155 -2.314 1.00 0.00 C ATOM 347 C LEU A 24 -1.178 2.758 -3.086 1.00 0.00 C ATOM 348 O LEU A 24 -0.045 2.565 -2.720 1.00 0.00 O ATOM 349 CB LEU A 24 -2.798 0.792 -2.898 1.00 0.00 C ATOM 350 CG LEU A 24 -1.966 -0.483 -2.544 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.572 -0.498 -3.156 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.896 -0.696 -1.036 1.00 0.00 C ATOM 0 H LEU A 24 -4.312 2.746 -2.775 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.018 1.974 -1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.825 0.615 -2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.813 0.886 -3.984 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.503 -1.317 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.057 -1.413 -2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.651 -0.456 -4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.009 0.364 -2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.311 -1.590 -0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.423 0.168 -0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.904 -0.818 -0.639 1.00 0.00 H new ATOM 364 N ALA A 25 -1.490 3.523 -4.114 1.00 0.00 N ATOM 365 CA ALA A 25 -0.496 4.241 -4.922 1.00 0.00 C ATOM 366 C ALA A 25 0.441 5.123 -4.055 1.00 0.00 C ATOM 367 O ALA A 25 1.669 4.917 -4.032 1.00 0.00 O ATOM 368 CB ALA A 25 -1.207 5.094 -5.956 1.00 0.00 C ATOM 0 H ALA A 25 -2.450 3.672 -4.424 1.00 0.00 H new ATOM 0 HA ALA A 25 0.131 3.499 -5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.470 5.628 -6.556 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.809 4.456 -6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.854 5.813 -5.452 1.00 0.00 H new ATOM 374 N ALA A 26 -0.145 6.065 -3.309 1.00 0.00 N ATOM 375 CA ALA A 26 0.631 6.985 -2.455 1.00 0.00 C ATOM 376 C ALA A 26 1.320 6.198 -1.359 1.00 0.00 C ATOM 377 O ALA A 26 2.525 6.451 -0.987 1.00 0.00 O ATOM 378 CB ALA A 26 -0.284 8.042 -1.856 1.00 0.00 C ATOM 0 H ALA A 26 -1.153 6.215 -3.276 1.00 0.00 H new ATOM 0 HA ALA A 26 1.386 7.488 -3.059 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.300 8.715 -1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.756 8.611 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.053 7.558 -1.253 1.00 0.00 H new ATOM 384 N HIS A 27 0.586 5.205 -0.877 1.00 0.00 N ATOM 385 CA HIS A 27 1.084 4.291 0.101 1.00 0.00 C ATOM 386 C HIS A 27 2.336 3.642 -0.418 1.00 0.00 C ATOM 387 O HIS A 27 3.299 3.572 0.281 1.00 0.00 O ATOM 388 CB HIS A 27 0.036 3.208 0.460 1.00 0.00 C ATOM 389 CG HIS A 27 0.612 2.069 1.248 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.910 2.137 2.581 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.084 0.897 0.817 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.558 1.053 2.939 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.691 0.275 1.858 1.00 0.00 N ATOM 0 H HIS A 27 -0.375 5.023 -1.165 1.00 0.00 H new ATOM 0 HA HIS A 27 1.303 4.850 1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.770 3.667 1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.406 2.820 -0.458 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.667 2.910 3.201 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.997 0.511 -0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.920 0.828 3.931 1.00 0.00 H new ATOM 401 N LEU A 28 2.292 3.178 -1.651 1.00 0.00 N ATOM 402 CA LEU A 28 3.394 2.488 -2.254 1.00 0.00 C ATOM 403 C LEU A 28 4.562 3.380 -2.413 1.00 0.00 C ATOM 404 O LEU A 28 5.671 2.944 -2.235 1.00 0.00 O ATOM 405 CB LEU A 28 3.016 1.864 -3.580 1.00 0.00 C ATOM 406 CG LEU A 28 3.329 0.374 -3.712 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.832 0.149 -3.804 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.761 -0.386 -2.513 1.00 0.00 C ATOM 0 H LEU A 28 1.480 3.275 -2.260 1.00 0.00 H new ATOM 0 HA LEU A 28 3.669 1.679 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.948 2.010 -3.740 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.534 2.399 -4.376 1.00 0.00 H new ATOM 0 HG LEU A 28 2.866 0.002 -4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.035 -0.918 -3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.225 0.671 -4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.313 0.532 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.988 -1.447 -2.614 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.209 -0.005 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.680 -0.248 -2.474 1.00 0.00 H new ATOM 420 N GLN A 29 4.314 4.635 -2.711 1.00 0.00 N ATOM 421 CA GLN A 29 5.404 5.597 -2.812 1.00 0.00 C ATOM 422 C GLN A 29 6.177 5.638 -1.491 1.00 0.00 C ATOM 423 O GLN A 29 7.417 5.528 -1.465 1.00 0.00 O ATOM 424 CB GLN A 29 4.875 6.984 -3.173 1.00 0.00 C ATOM 425 CG GLN A 29 4.147 7.033 -4.506 1.00 0.00 C ATOM 426 CD GLN A 29 5.025 6.613 -5.666 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.700 7.443 -6.274 1.00 0.00 O ATOM 428 NE2 GLN A 29 5.016 5.342 -6.000 1.00 0.00 N ATOM 0 H GLN A 29 3.384 5.016 -2.887 1.00 0.00 H new ATOM 0 HA GLN A 29 6.079 5.283 -3.608 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.199 7.321 -2.387 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.709 7.686 -3.199 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.273 6.383 -4.463 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.782 8.045 -4.679 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.445 4.681 -5.474 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.580 5.017 -6.785 1.00 0.00 H new ATOM 437 N ARG A 30 5.434 5.679 -0.397 1.00 0.00 N ATOM 438 CA ARG A 30 6.035 5.712 0.922 1.00 0.00 C ATOM 439 C ARG A 30 6.541 4.319 1.332 1.00 0.00 C ATOM 440 O ARG A 30 7.605 4.186 1.911 1.00 0.00 O ATOM 441 CB ARG A 30 5.030 6.287 1.898 1.00 0.00 C ATOM 442 CG ARG A 30 5.557 6.509 3.291 1.00 0.00 C ATOM 443 CD ARG A 30 4.858 7.692 3.908 1.00 0.00 C ATOM 444 NE ARG A 30 5.228 8.934 3.207 1.00 0.00 N ATOM 445 CZ ARG A 30 4.503 10.055 3.151 1.00 0.00 C ATOM 446 NH1 ARG A 30 3.295 10.114 3.707 1.00 0.00 N ATOM 447 NH2 ARG A 30 4.989 11.114 2.512 1.00 0.00 N ATOM 0 H ARG A 30 4.414 5.690 -0.398 1.00 0.00 H new ATOM 0 HA ARG A 30 6.914 6.356 0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.667 7.237 1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.172 5.616 1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.395 5.619 3.899 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.633 6.683 3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.778 7.549 3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.124 7.770 4.962 1.00 0.00 H new ATOM 0 HE ARG A 30 6.123 8.939 2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.912 9.297 4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.752 10.976 3.657 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.907 11.066 2.070 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.444 11.975 2.463 1.00 0.00 H new ATOM 461 N CYS A 31 5.789 3.307 0.974 1.00 0.00 N ATOM 462 CA CYS A 31 6.104 1.894 1.235 1.00 0.00 C ATOM 463 C CYS A 31 7.421 1.500 0.565 1.00 0.00 C ATOM 464 O CYS A 31 8.236 0.768 1.131 1.00 0.00 O ATOM 465 CB CYS A 31 4.971 1.021 0.659 1.00 0.00 C ATOM 466 SG CYS A 31 5.009 -0.782 1.013 1.00 0.00 S ATOM 0 H CYS A 31 4.908 3.432 0.475 1.00 0.00 H new ATOM 0 HA CYS A 31 6.199 1.745 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.024 1.415 1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.968 1.149 -0.423 1.00 0.00 H new ATOM 0 HG CYS A 31 4.185 -1.052 1.982 1.00 0.00 H new ATOM 471 N LEU A 32 7.618 1.992 -0.636 1.00 0.00 N ATOM 472 CA LEU A 32 8.774 1.665 -1.415 1.00 0.00 C ATOM 473 C LEU A 32 9.958 2.496 -0.929 1.00 0.00 C ATOM 474 O LEU A 32 11.060 1.962 -0.749 1.00 0.00 O ATOM 475 CB LEU A 32 8.466 1.918 -2.912 1.00 0.00 C ATOM 476 CG LEU A 32 9.313 1.177 -3.973 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.764 1.610 -3.970 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.195 -0.328 -3.788 1.00 0.00 C ATOM 0 H LEU A 32 6.973 2.634 -1.097 1.00 0.00 H new ATOM 0 HA LEU A 32 9.033 0.613 -1.298 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.421 1.662 -3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.566 2.988 -3.095 1.00 0.00 H new ATOM 0 HG LEU A 32 8.911 1.448 -4.949 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.310 1.057 -4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.826 2.678 -4.181 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.202 1.407 -2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.797 -0.836 -4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.551 -0.602 -2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.152 -0.627 -3.894 1.00 0.00 H new