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 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.198 USER MOD Single : A 14 ASN : amide:sc= 0.2 K(o=0.2,f=-3.9!) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.202 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -69:sc= 1.29 USER MOD Single : A 32 SER OG : rot 180:sc= -0.106 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.053 -2.499 2.573 1.00 0.00 N ATOM 129 CA ARG A 10 6.905 -2.519 1.347 1.00 0.00 C ATOM 130 C ARG A 10 6.013 -2.731 0.122 1.00 0.00 C ATOM 131 O ARG A 10 5.141 -3.580 0.125 1.00 0.00 O ATOM 132 CB ARG A 10 7.920 -3.662 1.444 1.00 0.00 C ATOM 133 CG ARG A 10 8.690 -3.553 2.764 1.00 0.00 C ATOM 134 CD ARG A 10 10.147 -3.964 2.543 1.00 0.00 C ATOM 135 NE ARG A 10 10.219 -5.438 2.297 1.00 0.00 N ATOM 136 CZ ARG A 10 11.333 -6.014 1.889 1.00 0.00 C ATOM 137 NH1 ARG A 10 12.428 -5.321 1.677 1.00 0.00 N ATOM 138 NH2 ARG A 10 11.346 -7.304 1.689 1.00 0.00 N ATOM 0 HA ARG A 10 7.438 -1.573 1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.408 -4.623 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.612 -3.620 0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.643 -2.531 3.141 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.231 -4.193 3.518 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.564 -3.422 1.694 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.746 -3.700 3.414 1.00 0.00 H new ATOM 0 HE ARG A 10 9.388 -6.010 2.448 1.00 0.00 H new ATOM 0 HH11 ARG A 10 12.430 -4.312 1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.276 -5.791 1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.501 -7.853 1.848 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.201 -7.763 1.373 1.00 0.00 H new ATOM 152 N CYS A 11 6.211 -1.957 -0.916 1.00 0.00 N ATOM 153 CA CYS A 11 5.357 -2.107 -2.135 1.00 0.00 C ATOM 154 C CYS A 11 6.128 -1.718 -3.392 1.00 0.00 C ATOM 155 O CYS A 11 7.277 -1.319 -3.347 1.00 0.00 O ATOM 156 CB CYS A 11 4.128 -1.193 -2.031 1.00 0.00 C ATOM 157 SG CYS A 11 4.627 0.473 -1.511 1.00 0.00 S ATOM 0 H CYS A 11 6.924 -1.230 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 11 5.054 -3.152 -2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.620 -1.144 -2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.417 -1.607 -1.316 1.00 0.00 H new ATOM 162 N SER A 12 5.471 -1.812 -4.514 1.00 0.00 N ATOM 163 CA SER A 12 6.098 -1.431 -5.812 1.00 0.00 C ATOM 164 C SER A 12 5.151 -0.494 -6.582 1.00 0.00 C ATOM 165 O SER A 12 5.377 -0.189 -7.737 1.00 0.00 O ATOM 166 CB SER A 12 6.357 -2.690 -6.642 1.00 0.00 C ATOM 167 OG SER A 12 7.484 -3.377 -6.114 1.00 0.00 O ATOM 0 H SER A 12 4.509 -2.143 -4.588 1.00 0.00 H new ATOM 0 HA SER A 12 7.042 -0.920 -5.624 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.481 -3.338 -6.624 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.535 -2.423 -7.684 1.00 0.00 H new ATOM 0 HG SER A 12 7.652 -4.185 -6.642 1.00 0.00 H new ATOM 173 N SER A 13 4.092 -0.036 -5.948 1.00 0.00 N ATOM 174 CA SER A 13 3.130 0.875 -6.625 1.00 0.00 C ATOM 175 C SER A 13 2.026 1.237 -5.628 1.00 0.00 C ATOM 176 O SER A 13 1.875 0.598 -4.605 1.00 0.00 O ATOM 177 CB SER A 13 2.529 0.165 -7.840 1.00 0.00 C ATOM 178 OG SER A 13 1.313 0.800 -8.216 1.00 0.00 O ATOM 0 H SER A 13 3.858 -0.262 -4.981 1.00 0.00 H new ATOM 0 HA SER A 13 3.634 1.781 -6.962 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.234 0.187 -8.671 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.345 -0.884 -7.606 1.00 0.00 H new ATOM 0 HG SER A 13 0.933 0.343 -8.995 1.00 0.00 H new ATOM 184 N ASN A 14 1.269 2.266 -5.908 1.00 0.00 N ATOM 185 CA ASN A 14 0.182 2.684 -4.970 1.00 0.00 C ATOM 186 C ASN A 14 -0.812 1.536 -4.757 1.00 0.00 C ATOM 187 O ASN A 14 -1.234 1.271 -3.646 1.00 0.00 O ATOM 188 CB ASN A 14 -0.555 3.891 -5.552 1.00 0.00 C ATOM 189 CG ASN A 14 0.396 5.088 -5.645 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.444 5.101 -5.027 1.00 0.00 O ATOM 191 ND2 ASN A 14 0.073 6.104 -6.398 1.00 0.00 N ATOM 0 H ASN A 14 1.356 2.837 -6.748 1.00 0.00 H new ATOM 0 HA ASN A 14 0.627 2.948 -4.011 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.945 3.648 -6.540 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.410 4.143 -4.925 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.699 6.907 -6.467 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.805 6.095 -6.917 1.00 0.00 H new ATOM 198 N ARG A 15 -1.199 0.863 -5.812 1.00 0.00 N ATOM 199 CA ARG A 15 -2.178 -0.259 -5.675 1.00 0.00 C ATOM 200 C ARG A 15 -1.532 -1.474 -4.994 1.00 0.00 C ATOM 201 O ARG A 15 -2.214 -2.408 -4.615 1.00 0.00 O ATOM 202 CB ARG A 15 -2.690 -0.654 -7.063 1.00 0.00 C ATOM 203 CG ARG A 15 -4.149 -0.212 -7.227 1.00 0.00 C ATOM 204 CD ARG A 15 -4.204 1.302 -7.440 1.00 0.00 C ATOM 205 NE ARG A 15 -5.612 1.715 -7.732 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.154 1.522 -8.919 1.00 0.00 C ATOM 207 NH1 ARG A 15 -5.486 0.953 -9.896 1.00 0.00 N ATOM 208 NH2 ARG A 15 -7.386 1.902 -9.126 1.00 0.00 N ATOM 0 H ARG A 15 -0.879 1.043 -6.764 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.008 0.076 -5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.072 -0.192 -7.833 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.611 -1.733 -7.196 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.602 -0.726 -8.075 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.725 -0.487 -6.343 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.839 1.818 -6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.552 1.588 -8.265 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.165 2.156 -6.997 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.524 0.648 -9.746 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.929 0.816 -10.804 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.917 2.342 -8.375 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.817 1.759 -10.039 1.00 0.00 H new ATOM 222 N ASP A 16 -0.237 -1.469 -4.829 1.00 0.00 N ATOM 223 CA ASP A 16 0.444 -2.618 -4.166 1.00 0.00 C ATOM 224 C ASP A 16 0.288 -2.515 -2.638 1.00 0.00 C ATOM 225 O ASP A 16 0.753 -3.373 -1.911 1.00 0.00 O ATOM 226 CB ASP A 16 1.932 -2.588 -4.531 1.00 0.00 C ATOM 227 CG ASP A 16 2.232 -3.664 -5.579 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.745 -3.531 -6.690 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.942 -4.600 -5.252 1.00 0.00 O ATOM 0 H ASP A 16 0.382 -0.715 -5.126 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.006 -3.552 -4.503 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.201 -1.605 -4.918 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.538 -2.756 -3.640 1.00 0.00 H new ATOM 234 N CYS A 17 -0.345 -1.474 -2.144 1.00 0.00 N ATOM 235 CA CYS A 17 -0.509 -1.325 -0.668 1.00 0.00 C ATOM 236 C CYS A 17 -1.906 -1.786 -0.243 1.00 0.00 C ATOM 237 O CYS A 17 -2.656 -2.330 -1.030 1.00 0.00 O ATOM 238 CB CYS A 17 -0.316 0.142 -0.292 1.00 0.00 C ATOM 239 SG CYS A 17 1.408 0.604 -0.567 1.00 0.00 S ATOM 0 H CYS A 17 -0.753 -0.724 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 17 0.233 -1.939 -0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.974 0.773 -0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.585 0.301 0.752 1.00 0.00 H new ATOM 244 N CYS A 18 -2.249 -1.583 1.006 1.00 0.00 N ATOM 245 CA CYS A 18 -3.579 -2.012 1.506 1.00 0.00 C ATOM 246 C CYS A 18 -4.510 -0.801 1.621 1.00 0.00 C ATOM 247 O CYS A 18 -4.168 0.297 1.223 1.00 0.00 O ATOM 248 CB CYS A 18 -3.389 -2.641 2.885 1.00 0.00 C ATOM 249 SG CYS A 18 -3.133 -4.426 2.738 1.00 0.00 S ATOM 0 H CYS A 18 -1.654 -1.134 1.702 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.023 -2.730 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.534 -2.185 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.263 -2.443 3.505 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.971 -4.940 3.921 1.00 0.00 H new ATOM 254 N GLU A 19 -5.686 -0.998 2.162 1.00 0.00 N ATOM 255 CA GLU A 19 -6.655 0.125 2.309 1.00 0.00 C ATOM 256 C GLU A 19 -6.088 1.180 3.257 1.00 0.00 C ATOM 257 O GLU A 19 -6.115 2.365 2.976 1.00 0.00 O ATOM 258 CB GLU A 19 -7.964 -0.417 2.885 1.00 0.00 C ATOM 259 CG GLU A 19 -9.148 0.336 2.272 1.00 0.00 C ATOM 260 CD GLU A 19 -10.345 -0.607 2.147 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.985 -0.856 3.155 1.00 0.00 O ATOM 262 OE2 GLU A 19 -10.602 -1.064 1.045 1.00 0.00 O ATOM 0 H GLU A 19 -6.017 -1.898 2.510 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.834 0.578 1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.051 -1.483 2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.970 -0.303 3.969 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.410 1.192 2.894 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.876 0.726 1.291 1.00 0.00 H new ATOM 269 N LEU A 20 -5.581 0.752 4.378 1.00 0.00 N ATOM 270 CA LEU A 20 -5.009 1.712 5.371 1.00 0.00 C ATOM 271 C LEU A 20 -3.849 2.500 4.744 1.00 0.00 C ATOM 272 O LEU A 20 -3.475 3.550 5.229 1.00 0.00 O ATOM 273 CB LEU A 20 -4.503 0.946 6.598 1.00 0.00 C ATOM 274 CG LEU A 20 -3.500 -0.134 6.165 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.294 -0.125 7.110 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.170 -1.512 6.216 1.00 0.00 C ATOM 0 H LEU A 20 -5.536 -0.229 4.654 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.789 2.411 5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.029 1.635 7.297 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.341 0.487 7.122 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.169 0.073 5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.584 -0.892 6.801 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.811 0.852 7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.628 -0.328 8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.456 -2.276 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.504 -1.717 7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.027 -1.525 5.543 1.00 0.00 H new ATOM 288 N THR A 21 -3.285 2.004 3.672 1.00 0.00 N ATOM 289 CA THR A 21 -2.157 2.723 3.011 1.00 0.00 C ATOM 290 C THR A 21 -2.434 2.797 1.501 1.00 0.00 C ATOM 291 O THR A 21 -2.142 1.861 0.789 1.00 0.00 O ATOM 292 CB THR A 21 -0.853 1.956 3.248 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.087 0.565 3.081 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.349 2.226 4.666 1.00 0.00 C ATOM 0 H THR A 21 -3.559 1.129 3.226 1.00 0.00 H new ATOM 0 HA THR A 21 -2.066 3.727 3.424 1.00 0.00 H new ATOM 0 HB THR A 21 -0.101 2.286 2.531 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.302 0.063 3.384 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.579 1.679 4.833 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.169 3.294 4.791 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.098 1.898 5.387 1.00 0.00 H new ATOM 302 N PRO A 22 -3.001 3.895 1.043 1.00 0.00 N ATOM 303 CA PRO A 22 -3.338 4.101 -0.395 1.00 0.00 C ATOM 304 C PRO A 22 -2.171 4.736 -1.163 1.00 0.00 C ATOM 305 O PRO A 22 -2.317 5.110 -2.312 1.00 0.00 O ATOM 306 CB PRO A 22 -4.531 5.044 -0.334 1.00 0.00 C ATOM 307 CG PRO A 22 -4.446 5.796 0.987 1.00 0.00 C ATOM 308 CD PRO A 22 -3.397 5.095 1.857 1.00 0.00 C ATOM 0 HA PRO A 22 -3.549 3.169 -0.920 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.515 5.739 -1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.465 4.487 -0.399 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.169 6.836 0.817 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.415 5.802 1.487 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.544 5.743 2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.808 4.805 2.824 1.00 0.00 H new ATOM 316 N VAL A 23 -1.016 4.858 -0.547 1.00 0.00 N ATOM 317 CA VAL A 23 0.146 5.464 -1.263 1.00 0.00 C ATOM 318 C VAL A 23 1.351 4.537 -1.174 1.00 0.00 C ATOM 319 O VAL A 23 1.517 3.797 -0.225 1.00 0.00 O ATOM 320 CB VAL A 23 0.499 6.813 -0.630 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.612 7.491 -1.436 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.734 7.710 -0.626 1.00 0.00 C ATOM 0 H VAL A 23 -0.832 4.566 0.413 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.122 5.611 -2.309 1.00 0.00 H new ATOM 0 HB VAL A 23 0.840 6.649 0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.858 8.450 -0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.497 6.854 -1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.274 7.652 -2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.484 8.671 -0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.073 7.867 -1.650 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.528 7.235 -0.050 1.00 0.00 H new ATOM 332 N CYS A 24 2.194 4.589 -2.164 1.00 0.00 N ATOM 333 CA CYS A 24 3.407 3.737 -2.173 1.00 0.00 C ATOM 334 C CYS A 24 4.584 4.596 -2.635 1.00 0.00 C ATOM 335 O CYS A 24 4.870 4.686 -3.814 1.00 0.00 O ATOM 336 CB CYS A 24 3.185 2.571 -3.136 1.00 0.00 C ATOM 337 SG CYS A 24 4.669 1.532 -3.227 1.00 0.00 S ATOM 0 H CYS A 24 2.090 5.195 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 24 3.614 3.336 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.336 1.974 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.939 2.952 -4.127 1.00 0.00 H new ATOM 342 N LYS A 25 5.261 5.227 -1.713 1.00 0.00 N ATOM 343 CA LYS A 25 6.422 6.083 -2.100 1.00 0.00 C ATOM 344 C LYS A 25 7.699 5.496 -1.527 1.00 0.00 C ATOM 345 O LYS A 25 7.716 4.938 -0.451 1.00 0.00 O ATOM 346 CB LYS A 25 6.236 7.506 -1.581 1.00 0.00 C ATOM 347 CG LYS A 25 7.386 8.395 -2.072 1.00 0.00 C ATOM 348 CD LYS A 25 6.856 9.796 -2.384 1.00 0.00 C ATOM 349 CE LYS A 25 6.360 10.460 -1.097 1.00 0.00 C ATOM 350 NZ LYS A 25 6.723 11.904 -1.114 1.00 0.00 N ATOM 0 H LYS A 25 5.062 5.188 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 25 6.486 6.114 -3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.283 7.906 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.206 7.504 -0.491 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.165 8.451 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.840 7.960 -2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.642 10.400 -2.836 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.044 9.735 -3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.280 10.346 -1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.803 9.972 -0.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.387 12.357 -0.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.756 12.001 -1.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.280 12.364 -1.935 1.00 0.00 H new ATOM 364 N ARG A 26 8.766 5.629 -2.255 1.00 0.00 N ATOM 365 CA ARG A 26 10.078 5.080 -1.797 1.00 0.00 C ATOM 366 C ARG A 26 9.947 3.565 -1.582 1.00 0.00 C ATOM 367 O ARG A 26 10.635 2.983 -0.766 1.00 0.00 O ATOM 368 CB ARG A 26 10.487 5.751 -0.483 1.00 0.00 C ATOM 369 CG ARG A 26 12.002 5.639 -0.303 1.00 0.00 C ATOM 370 CD ARG A 26 12.346 5.725 1.185 1.00 0.00 C ATOM 371 NE ARG A 26 13.800 6.041 1.344 1.00 0.00 N ATOM 372 CZ ARG A 26 14.728 5.115 1.193 1.00 0.00 C ATOM 373 NH1 ARG A 26 14.419 3.874 0.892 1.00 0.00 N ATOM 374 NH2 ARG A 26 15.982 5.440 1.345 1.00 0.00 N ATOM 0 H ARG A 26 8.791 6.099 -3.160 1.00 0.00 H new ATOM 0 HA ARG A 26 10.838 5.277 -2.553 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.187 6.799 -0.489 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.975 5.277 0.354 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.359 4.696 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.504 6.437 -0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.741 6.494 1.665 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.112 4.782 1.678 1.00 0.00 H new ATOM 0 HE ARG A 26 14.080 6.994 1.574 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.442 3.607 0.769 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.156 3.178 0.781 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.235 6.400 1.578 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.709 4.734 1.231 1.00 0.00 H new ATOM 388 N GLY A 27 9.058 2.928 -2.309 1.00 0.00 N ATOM 389 CA GLY A 27 8.864 1.456 -2.153 1.00 0.00 C ATOM 390 C GLY A 27 8.368 1.161 -0.737 1.00 0.00 C ATOM 391 O GLY A 27 8.663 0.125 -0.169 1.00 0.00 O ATOM 0 H GLY A 27 8.458 3.369 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.144 1.092 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.801 0.932 -2.339 1.00 0.00 H new ATOM 395 N SER A 28 7.614 2.066 -0.167 1.00 0.00 N ATOM 396 CA SER A 28 7.094 1.862 1.209 1.00 0.00 C ATOM 397 C SER A 28 5.659 2.372 1.279 1.00 0.00 C ATOM 398 O SER A 28 5.363 3.495 0.910 1.00 0.00 O ATOM 399 CB SER A 28 7.962 2.635 2.203 1.00 0.00 C ATOM 400 OG SER A 28 9.224 1.993 2.324 1.00 0.00 O ATOM 0 H SER A 28 7.336 2.945 -0.605 1.00 0.00 H new ATOM 0 HA SER A 28 7.120 0.801 1.459 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.095 3.663 1.865 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.470 2.680 3.174 1.00 0.00 H new ATOM 0 HG SER A 28 9.783 2.487 2.959 1.00 0.00 H new ATOM 406 N CYS A 29 4.767 1.544 1.742 1.00 0.00 N ATOM 407 CA CYS A 29 3.335 1.947 1.842 1.00 0.00 C ATOM 408 C CYS A 29 3.169 3.041 2.896 1.00 0.00 C ATOM 409 O CYS A 29 3.830 3.040 3.917 1.00 0.00 O ATOM 410 CB CYS A 29 2.495 0.735 2.241 1.00 0.00 C ATOM 411 SG CYS A 29 2.414 -0.421 0.853 1.00 0.00 S ATOM 0 H CYS A 29 4.969 0.596 2.059 1.00 0.00 H new ATOM 0 HA CYS A 29 3.005 2.327 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.933 0.246 3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.491 1.051 2.524 1.00 0.00 H new ATOM 416 N VAL A 30 2.281 3.967 2.653 1.00 0.00 N ATOM 417 CA VAL A 30 2.042 5.066 3.629 1.00 0.00 C ATOM 418 C VAL A 30 0.587 5.528 3.519 1.00 0.00 C ATOM 419 O VAL A 30 -0.075 5.299 2.517 1.00 0.00 O ATOM 420 CB VAL A 30 2.983 6.236 3.335 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.429 5.801 3.578 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.824 6.675 1.877 1.00 0.00 C ATOM 0 H VAL A 30 1.706 4.008 1.811 1.00 0.00 H new ATOM 0 HA VAL A 30 2.234 4.705 4.639 1.00 0.00 H new ATOM 0 HB VAL A 30 2.735 7.069 3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.100 6.634 3.369 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.547 5.493 4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.673 4.965 2.922 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.496 7.508 1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.068 5.842 1.218 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.795 6.988 1.701 1.00 0.00 H new ATOM 432 N SER A 31 0.085 6.174 4.541 1.00 0.00 N ATOM 433 CA SER A 31 -1.327 6.655 4.516 1.00 0.00 C ATOM 434 C SER A 31 -1.368 8.098 4.002 1.00 0.00 C ATOM 435 O SER A 31 -2.018 8.955 4.573 1.00 0.00 O ATOM 436 CB SER A 31 -1.906 6.596 5.932 1.00 0.00 C ATOM 437 OG SER A 31 -1.858 5.256 6.403 1.00 0.00 O ATOM 0 H SER A 31 0.597 6.389 5.396 1.00 0.00 H new ATOM 0 HA SER A 31 -1.918 6.021 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.339 7.248 6.597 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.934 6.957 5.932 1.00 0.00 H new ATOM 0 HG SER A 31 -2.498 4.709 5.900 1.00 0.00 H new ATOM 443 N SER A 32 -0.678 8.372 2.921 1.00 0.00 N ATOM 444 CA SER A 32 -0.668 9.757 2.356 1.00 0.00 C ATOM 445 C SER A 32 -0.125 10.737 3.400 1.00 0.00 C ATOM 446 O SER A 32 0.274 10.282 4.460 1.00 0.00 O ATOM 447 CB SER A 32 -2.091 10.165 1.967 1.00 0.00 C ATOM 448 OG SER A 32 -2.844 9.002 1.645 1.00 0.00 O ATOM 449 OXT SER A 32 -0.116 11.924 3.122 1.00 0.00 O ATOM 0 H SER A 32 -0.119 7.693 2.404 1.00 0.00 H new ATOM 0 HA SER A 32 -0.030 9.778 1.473 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.565 10.702 2.789 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.066 10.844 1.114 1.00 0.00 H new ATOM 0 HG SER A 32 -3.756 9.261 1.397 1.00 0.00 H new