USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 159 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 Single : A 12 SER OG : rot -36:sc= 0.828 USER MOD Single : A 13 SER OG : rot 180:sc= -0.221 USER MOD Single : A 14 ASN : amide:sc= 0.122 K(o=0.12,f=-2.7) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.274 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 8:sc= 0.0375 USER MOD Single : A 31 SER OG : rot -53:sc= 0.264 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.151 -2.480 2.590 1.00 0.00 N ATOM 129 CA ARG A 10 6.984 -2.454 1.350 1.00 0.00 C ATOM 130 C ARG A 10 6.083 -2.690 0.137 1.00 0.00 C ATOM 131 O ARG A 10 5.218 -3.546 0.157 1.00 0.00 O ATOM 132 CB ARG A 10 8.051 -3.551 1.421 1.00 0.00 C ATOM 133 CG ARG A 10 7.389 -4.896 1.732 1.00 0.00 C ATOM 134 CD ARG A 10 8.429 -6.013 1.627 1.00 0.00 C ATOM 135 NE ARG A 10 8.994 -6.297 2.982 1.00 0.00 N ATOM 136 CZ ARG A 10 9.751 -7.354 3.204 1.00 0.00 C ATOM 137 NH1 ARG A 10 10.042 -8.205 2.246 1.00 0.00 N ATOM 138 NH2 ARG A 10 10.220 -7.560 4.404 1.00 0.00 N ATOM 0 HA ARG A 10 7.475 -1.485 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 10 8.589 -3.610 0.475 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.784 -3.309 2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.958 -4.879 2.733 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.571 -5.080 1.036 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.971 -6.913 1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.226 -5.720 0.943 1.00 0.00 H new ATOM 0 HE ARG A 10 8.790 -5.659 3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.680 -8.056 1.304 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.630 -9.015 2.444 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.000 -6.908 5.157 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.807 -8.373 4.590 1.00 0.00 H new ATOM 152 N CYS A 11 6.265 -1.927 -0.912 1.00 0.00 N ATOM 153 CA CYS A 11 5.403 -2.100 -2.122 1.00 0.00 C ATOM 154 C CYS A 11 6.164 -1.714 -3.388 1.00 0.00 C ATOM 155 O CYS A 11 7.305 -1.300 -3.350 1.00 0.00 O ATOM 156 CB CYS A 11 4.162 -1.202 -2.019 1.00 0.00 C ATOM 157 SG CYS A 11 4.633 0.470 -1.491 1.00 0.00 S ATOM 0 H CYS A 11 6.971 -1.194 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 11 5.110 -3.149 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.657 -1.157 -2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.454 -1.629 -1.308 1.00 0.00 H new ATOM 162 N SER A 12 5.504 -1.830 -4.507 1.00 0.00 N ATOM 163 CA SER A 12 6.127 -1.457 -5.810 1.00 0.00 C ATOM 164 C SER A 12 5.184 -0.512 -6.575 1.00 0.00 C ATOM 165 O SER A 12 5.406 -0.210 -7.732 1.00 0.00 O ATOM 166 CB SER A 12 6.369 -2.718 -6.640 1.00 0.00 C ATOM 167 OG SER A 12 7.019 -2.363 -7.852 1.00 0.00 O ATOM 0 H SER A 12 4.546 -2.172 -4.575 1.00 0.00 H new ATOM 0 HA SER A 12 7.077 -0.955 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.980 -3.425 -6.079 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.422 -3.215 -6.853 1.00 0.00 H new ATOM 0 HG SER A 12 6.682 -1.497 -8.163 1.00 0.00 H new ATOM 173 N SER A 13 4.132 -0.044 -5.936 1.00 0.00 N ATOM 174 CA SER A 13 3.174 0.874 -6.611 1.00 0.00 C ATOM 175 C SER A 13 2.063 1.229 -5.619 1.00 0.00 C ATOM 176 O SER A 13 1.909 0.588 -4.597 1.00 0.00 O ATOM 177 CB SER A 13 2.580 0.179 -7.838 1.00 0.00 C ATOM 178 OG SER A 13 1.380 0.837 -8.227 1.00 0.00 O ATOM 0 H SER A 13 3.901 -0.266 -4.967 1.00 0.00 H new ATOM 0 HA SER A 13 3.683 1.782 -6.935 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.297 0.194 -8.659 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.376 -0.868 -7.612 1.00 0.00 H new ATOM 0 HG SER A 13 1.003 0.391 -9.014 1.00 0.00 H new ATOM 184 N ASN A 14 1.300 2.253 -5.905 1.00 0.00 N ATOM 185 CA ASN A 14 0.205 2.663 -4.975 1.00 0.00 C ATOM 186 C ASN A 14 -0.794 1.514 -4.786 1.00 0.00 C ATOM 187 O ASN A 14 -1.244 1.251 -3.687 1.00 0.00 O ATOM 188 CB ASN A 14 -0.524 3.875 -5.558 1.00 0.00 C ATOM 189 CG ASN A 14 0.258 5.148 -5.230 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.464 5.114 -5.085 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.381 6.279 -5.107 1.00 0.00 N ATOM 0 H ASN A 14 1.389 2.824 -6.745 1.00 0.00 H new ATOM 0 HA ASN A 14 0.639 2.917 -4.008 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.626 3.766 -6.638 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.532 3.939 -5.147 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.132 7.133 -4.889 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.393 6.309 -5.229 1.00 0.00 H new ATOM 198 N ARG A 15 -1.148 0.838 -5.849 1.00 0.00 N ATOM 199 CA ARG A 15 -2.128 -0.287 -5.737 1.00 0.00 C ATOM 200 C ARG A 15 -1.496 -1.499 -5.037 1.00 0.00 C ATOM 201 O ARG A 15 -2.183 -2.442 -4.691 1.00 0.00 O ATOM 202 CB ARG A 15 -2.603 -0.687 -7.139 1.00 0.00 C ATOM 203 CG ARG A 15 -4.082 -0.329 -7.314 1.00 0.00 C ATOM 204 CD ARG A 15 -4.513 -0.623 -8.753 1.00 0.00 C ATOM 205 NE ARG A 15 -5.996 -0.465 -8.872 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.657 -0.944 -9.908 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.045 -1.582 -10.880 1.00 0.00 N ATOM 208 NH2 ARG A 15 -7.950 -0.782 -9.967 1.00 0.00 N ATOM 0 H ARG A 15 -0.801 1.016 -6.791 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.976 0.047 -5.139 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.005 -0.176 -7.894 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.459 -1.757 -7.289 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.691 -0.904 -6.616 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.242 0.724 -7.084 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.008 0.055 -9.441 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.221 -1.635 -9.032 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.507 0.023 -8.136 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.035 -1.717 -10.845 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.580 -1.942 -11.670 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.437 -0.290 -9.218 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.474 -1.147 -10.762 1.00 0.00 H new ATOM 222 N ASP A 16 -0.209 -1.481 -4.820 1.00 0.00 N ATOM 223 CA ASP A 16 0.456 -2.628 -4.136 1.00 0.00 C ATOM 224 C ASP A 16 0.288 -2.507 -2.612 1.00 0.00 C ATOM 225 O ASP A 16 0.761 -3.348 -1.869 1.00 0.00 O ATOM 226 CB ASP A 16 1.948 -2.616 -4.486 1.00 0.00 C ATOM 227 CG ASP A 16 2.256 -3.730 -5.489 1.00 0.00 C ATOM 228 OD1 ASP A 16 2.112 -3.489 -6.676 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.633 -4.805 -5.053 1.00 0.00 O ATOM 0 H ASP A 16 0.413 -0.719 -5.088 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.000 -3.561 -4.468 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.224 -1.649 -4.907 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.543 -2.752 -3.583 1.00 0.00 H new ATOM 234 N CYS A 17 -0.365 -1.470 -2.137 1.00 0.00 N ATOM 235 CA CYS A 17 -0.539 -1.305 -0.665 1.00 0.00 C ATOM 236 C CYS A 17 -1.945 -1.737 -0.246 1.00 0.00 C ATOM 237 O CYS A 17 -2.718 -2.230 -1.046 1.00 0.00 O ATOM 238 CB CYS A 17 -0.325 0.161 -0.296 1.00 0.00 C ATOM 239 SG CYS A 17 1.408 0.598 -0.565 1.00 0.00 S ATOM 0 H CYS A 17 -0.782 -0.735 -2.708 1.00 0.00 H new ATOM 0 HA CYS A 17 0.189 -1.929 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.971 0.798 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.597 0.329 0.746 1.00 0.00 H new ATOM 244 N CYS A 18 -2.273 -1.563 1.010 1.00 0.00 N ATOM 245 CA CYS A 18 -3.610 -1.966 1.507 1.00 0.00 C ATOM 246 C CYS A 18 -4.536 -0.747 1.561 1.00 0.00 C ATOM 247 O CYS A 18 -4.168 0.341 1.160 1.00 0.00 O ATOM 248 CB CYS A 18 -3.444 -2.540 2.911 1.00 0.00 C ATOM 249 SG CYS A 18 -3.005 -4.293 2.826 1.00 0.00 S ATOM 0 H CYS A 18 -1.659 -1.154 1.715 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.047 -2.709 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.670 -1.990 3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.370 -2.417 3.473 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.866 -4.764 4.030 1.00 0.00 H new ATOM 254 N GLU A 19 -5.733 -0.927 2.057 1.00 0.00 N ATOM 255 CA GLU A 19 -6.698 0.204 2.145 1.00 0.00 C ATOM 256 C GLU A 19 -6.159 1.266 3.100 1.00 0.00 C ATOM 257 O GLU A 19 -6.154 2.445 2.800 1.00 0.00 O ATOM 258 CB GLU A 19 -8.036 -0.321 2.670 1.00 0.00 C ATOM 259 CG GLU A 19 -9.185 0.416 1.980 1.00 0.00 C ATOM 260 CD GLU A 19 -10.514 -0.243 2.356 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.726 -0.471 3.536 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.296 -0.510 1.458 1.00 0.00 O ATOM 0 H GLU A 19 -6.084 -1.818 2.407 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.835 0.645 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.115 -1.392 2.485 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.096 -0.178 3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.190 1.464 2.278 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.049 0.393 0.899 1.00 0.00 H new ATOM 269 N LEU A 20 -5.705 0.848 4.250 1.00 0.00 N ATOM 270 CA LEU A 20 -5.158 1.815 5.251 1.00 0.00 C ATOM 271 C LEU A 20 -3.982 2.593 4.648 1.00 0.00 C ATOM 272 O LEU A 20 -3.633 3.661 5.114 1.00 0.00 O ATOM 273 CB LEU A 20 -4.682 1.055 6.493 1.00 0.00 C ATOM 274 CG LEU A 20 -3.722 -0.071 6.080 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.507 -0.082 7.013 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.441 -1.422 6.174 1.00 0.00 C ATOM 0 H LEU A 20 -5.688 -0.129 4.543 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.944 2.517 5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.181 1.738 7.179 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.537 0.639 7.026 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.394 0.099 5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.828 -0.882 6.717 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.990 0.875 6.948 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.837 -0.247 8.039 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.758 -2.219 5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.772 -1.587 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.305 -1.421 5.509 1.00 0.00 H new ATOM 288 N THR A 21 -3.374 2.068 3.614 1.00 0.00 N ATOM 289 CA THR A 21 -2.228 2.771 2.972 1.00 0.00 C ATOM 290 C THR A 21 -2.472 2.835 1.458 1.00 0.00 C ATOM 291 O THR A 21 -2.148 1.901 0.755 1.00 0.00 O ATOM 292 CB THR A 21 -0.937 1.995 3.247 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.167 0.609 3.034 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.497 2.225 4.694 1.00 0.00 C ATOM 0 H THR A 21 -3.626 1.177 3.186 1.00 0.00 H new ATOM 0 HA THR A 21 -2.137 3.779 3.376 1.00 0.00 H new ATOM 0 HB THR A 21 -0.153 2.343 2.574 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.397 0.096 3.358 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.422 1.672 4.887 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.321 3.288 4.856 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.278 1.879 5.371 1.00 0.00 H new ATOM 302 N PRO A 22 -3.047 3.921 0.986 1.00 0.00 N ATOM 303 CA PRO A 22 -3.358 4.119 -0.460 1.00 0.00 C ATOM 304 C PRO A 22 -2.179 4.757 -1.205 1.00 0.00 C ATOM 305 O PRO A 22 -2.313 5.160 -2.346 1.00 0.00 O ATOM 306 CB PRO A 22 -4.557 5.055 -0.427 1.00 0.00 C ATOM 307 CG PRO A 22 -4.504 5.813 0.892 1.00 0.00 C ATOM 308 CD PRO A 22 -3.477 5.117 1.789 1.00 0.00 C ATOM 0 HA PRO A 22 -3.555 3.184 -0.985 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.528 5.747 -1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.487 4.492 -0.509 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.223 6.853 0.724 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.484 5.821 1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.635 5.771 2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.915 4.822 2.743 1.00 0.00 H new ATOM 316 N VAL A 23 -1.028 4.851 -0.581 1.00 0.00 N ATOM 317 CA VAL A 23 0.145 5.462 -1.272 1.00 0.00 C ATOM 318 C VAL A 23 1.349 4.534 -1.174 1.00 0.00 C ATOM 319 O VAL A 23 1.507 3.795 -0.223 1.00 0.00 O ATOM 320 CB VAL A 23 0.491 6.803 -0.620 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.603 7.495 -1.414 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.745 7.694 -0.607 1.00 0.00 C ATOM 0 H VAL A 23 -0.854 4.532 0.372 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.108 5.619 -2.320 1.00 0.00 H new ATOM 0 HB VAL A 23 0.830 6.628 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.845 8.449 -0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.490 6.861 -1.426 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.267 7.668 -2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.500 8.649 -0.143 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.082 7.863 -1.630 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.538 7.208 -0.039 1.00 0.00 H new ATOM 332 N CYS A 24 2.199 4.584 -2.156 1.00 0.00 N ATOM 333 CA CYS A 24 3.414 3.733 -2.155 1.00 0.00 C ATOM 334 C CYS A 24 4.593 4.596 -2.602 1.00 0.00 C ATOM 335 O CYS A 24 4.889 4.694 -3.778 1.00 0.00 O ATOM 336 CB CYS A 24 3.201 2.567 -3.123 1.00 0.00 C ATOM 337 SG CYS A 24 4.688 1.532 -3.205 1.00 0.00 S ATOM 0 H CYS A 24 2.101 5.188 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 24 3.614 3.329 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.351 1.967 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.961 2.949 -4.115 1.00 0.00 H new ATOM 342 N LYS A 25 5.258 5.226 -1.670 1.00 0.00 N ATOM 343 CA LYS A 25 6.418 6.092 -2.041 1.00 0.00 C ATOM 344 C LYS A 25 7.697 5.501 -1.479 1.00 0.00 C ATOM 345 O LYS A 25 7.718 4.926 -0.411 1.00 0.00 O ATOM 346 CB LYS A 25 6.226 7.505 -1.497 1.00 0.00 C ATOM 347 CG LYS A 25 7.373 8.408 -1.963 1.00 0.00 C ATOM 348 CD LYS A 25 7.065 9.859 -1.591 1.00 0.00 C ATOM 349 CE LYS A 25 5.900 10.369 -2.441 1.00 0.00 C ATOM 350 NZ LYS A 25 5.871 11.858 -2.402 1.00 0.00 N ATOM 0 H LYS A 25 5.050 5.180 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 25 6.484 6.140 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.273 7.909 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.190 7.482 -0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.308 8.094 -1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.505 8.318 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.814 9.929 -0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.945 10.481 -1.751 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.008 10.024 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.959 9.966 -2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.079 12.205 -2.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.749 12.177 -1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.765 12.233 -2.779 1.00 0.00 H new ATOM 364 N ARG A 26 8.762 5.651 -2.205 1.00 0.00 N ATOM 365 CA ARG A 26 10.077 5.103 -1.758 1.00 0.00 C ATOM 366 C ARG A 26 9.954 3.587 -1.555 1.00 0.00 C ATOM 367 O ARG A 26 10.650 3.003 -0.744 1.00 0.00 O ATOM 368 CB ARG A 26 10.486 5.768 -0.443 1.00 0.00 C ATOM 369 CG ARG A 26 12.009 5.748 -0.317 1.00 0.00 C ATOM 370 CD ARG A 26 12.439 6.663 0.832 1.00 0.00 C ATOM 371 NE ARG A 26 11.752 6.239 2.090 1.00 0.00 N ATOM 372 CZ ARG A 26 11.794 6.981 3.180 1.00 0.00 C ATOM 373 NH1 ARG A 26 12.438 8.125 3.210 1.00 0.00 N ATOM 374 NH2 ARG A 26 11.180 6.568 4.255 1.00 0.00 N ATOM 0 H ARG A 26 8.783 6.136 -3.102 1.00 0.00 H new ATOM 0 HA ARG A 26 10.835 5.306 -2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.121 6.795 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.033 5.244 0.399 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.356 4.731 -0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.466 6.079 -1.250 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.520 6.617 0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.189 7.698 0.600 1.00 0.00 H new ATOM 0 HE ARG A 26 11.240 5.357 2.106 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.922 8.460 2.377 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.454 8.679 4.066 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.676 5.681 4.246 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.204 7.132 5.105 1.00 0.00 H new ATOM 388 N GLY A 27 9.066 2.951 -2.282 1.00 0.00 N ATOM 389 CA GLY A 27 8.880 1.477 -2.134 1.00 0.00 C ATOM 390 C GLY A 27 8.386 1.170 -0.720 1.00 0.00 C ATOM 391 O GLY A 27 8.699 0.140 -0.152 1.00 0.00 O ATOM 0 H GLY A 27 8.461 3.394 -2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.162 1.114 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.820 0.959 -2.324 1.00 0.00 H new ATOM 395 N SER A 28 7.615 2.061 -0.151 1.00 0.00 N ATOM 396 CA SER A 28 7.095 1.845 1.222 1.00 0.00 C ATOM 397 C SER A 28 5.652 2.337 1.290 1.00 0.00 C ATOM 398 O SER A 28 5.344 3.455 0.911 1.00 0.00 O ATOM 399 CB SER A 28 7.951 2.622 2.224 1.00 0.00 C ATOM 400 OG SER A 28 9.157 1.910 2.462 1.00 0.00 O ATOM 0 H SER A 28 7.324 2.936 -0.588 1.00 0.00 H new ATOM 0 HA SER A 28 7.134 0.784 1.467 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.173 3.616 1.836 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.405 2.758 3.158 1.00 0.00 H new ATOM 0 HG SER A 28 9.223 1.160 1.835 1.00 0.00 H new ATOM 406 N CYS A 29 4.771 1.503 1.759 1.00 0.00 N ATOM 407 CA CYS A 29 3.334 1.889 1.853 1.00 0.00 C ATOM 408 C CYS A 29 3.151 2.979 2.911 1.00 0.00 C ATOM 409 O CYS A 29 3.800 2.978 3.940 1.00 0.00 O ATOM 410 CB CYS A 29 2.504 0.666 2.245 1.00 0.00 C ATOM 411 SG CYS A 29 2.397 -0.463 0.839 1.00 0.00 S ATOM 0 H CYS A 29 4.985 0.560 2.085 1.00 0.00 H new ATOM 0 HA CYS A 29 3.004 2.268 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.960 0.161 3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.505 0.975 2.554 1.00 0.00 H new ATOM 416 N VAL A 30 2.258 3.901 2.662 1.00 0.00 N ATOM 417 CA VAL A 30 2.002 4.995 3.639 1.00 0.00 C ATOM 418 C VAL A 30 0.546 5.452 3.511 1.00 0.00 C ATOM 419 O VAL A 30 -0.100 5.227 2.497 1.00 0.00 O ATOM 420 CB VAL A 30 2.942 6.172 3.361 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.388 5.740 3.612 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.792 6.620 1.905 1.00 0.00 C ATOM 0 H VAL A 30 1.691 3.941 1.815 1.00 0.00 H new ATOM 0 HA VAL A 30 2.183 4.631 4.650 1.00 0.00 H new ATOM 0 HB VAL A 30 2.687 7.000 4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.057 6.577 3.414 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.499 5.424 4.649 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.640 4.910 2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.462 7.457 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.044 5.792 1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.763 6.930 1.724 1.00 0.00 H new ATOM 432 N SER A 31 0.027 6.087 4.532 1.00 0.00 N ATOM 433 CA SER A 31 -1.386 6.562 4.489 1.00 0.00 C ATOM 434 C SER A 31 -1.424 8.011 3.991 1.00 0.00 C ATOM 435 O SER A 31 -2.082 8.860 4.564 1.00 0.00 O ATOM 436 CB SER A 31 -1.991 6.482 5.894 1.00 0.00 C ATOM 437 OG SER A 31 -3.388 6.733 5.818 1.00 0.00 O ATOM 0 H SER A 31 0.526 6.297 5.397 1.00 0.00 H new ATOM 0 HA SER A 31 -1.963 5.934 3.810 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.810 5.498 6.325 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.514 7.210 6.550 1.00 0.00 H new ATOM 0 HG SER A 31 -3.543 7.581 5.351 1.00 0.00 H new ATOM 443 N SER A 32 -0.720 8.297 2.923 1.00 0.00 N ATOM 444 CA SER A 32 -0.704 9.688 2.372 1.00 0.00 C ATOM 445 C SER A 32 -0.157 10.654 3.428 1.00 0.00 C ATOM 446 O SER A 32 -0.237 11.850 3.205 1.00 0.00 O ATOM 447 CB SER A 32 -2.124 10.107 1.985 1.00 0.00 C ATOM 448 OG SER A 32 -2.067 10.983 0.868 1.00 0.00 O ATOM 449 OXT SER A 32 0.332 10.178 4.440 1.00 0.00 O ATOM 0 H SER A 32 -0.153 7.624 2.407 1.00 0.00 H new ATOM 0 HA SER A 32 -0.066 9.716 1.489 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.721 9.228 1.742 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.611 10.602 2.825 1.00 0.00 H new ATOM 0 HG SER A 32 -2.975 11.252 0.617 1.00 0.00 H new