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 -52:sc= 0.967 USER MOD Single : A 13 SER OG : rot 180:sc= -0.322 USER MOD Single : A 14 ASN : amide:sc= -1.03 K(o=-1,f=-2.2) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.255 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 23:sc= 0.00301 USER MOD Single : A 31 SER OG : rot -76:sc= 1.28 USER MOD Single : A 32 SER OG : rot -61:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.175 -2.564 2.608 1.00 0.00 N ATOM 129 CA ARG A 10 7.019 -2.543 1.375 1.00 0.00 C ATOM 130 C ARG A 10 6.121 -2.744 0.154 1.00 0.00 C ATOM 131 O ARG A 10 5.267 -3.611 0.142 1.00 0.00 O ATOM 132 CB ARG A 10 8.054 -3.669 1.441 1.00 0.00 C ATOM 133 CG ARG A 10 7.353 -4.999 1.735 1.00 0.00 C ATOM 134 CD ARG A 10 8.384 -6.131 1.752 1.00 0.00 C ATOM 135 NE ARG A 10 8.371 -6.836 0.433 1.00 0.00 N ATOM 136 CZ ARG A 10 7.394 -7.659 0.104 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.390 -7.897 0.916 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.426 -8.252 -1.059 1.00 0.00 N ATOM 0 HA ARG A 10 7.536 -1.586 1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 10 8.596 -3.733 0.497 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.789 -3.455 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.840 -4.947 2.695 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.594 -5.196 0.978 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.377 -5.730 1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.156 -6.833 2.554 1.00 0.00 H new ATOM 0 HE ARG A 10 9.133 -6.677 -0.226 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.352 -7.441 1.827 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.648 -8.538 0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.200 -8.076 -1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.677 -8.891 -1.326 1.00 0.00 H new ATOM 152 N CYS A 11 6.292 -1.940 -0.866 1.00 0.00 N ATOM 153 CA CYS A 11 5.430 -2.077 -2.080 1.00 0.00 C ATOM 154 C CYS A 11 6.184 -1.636 -3.332 1.00 0.00 C ATOM 155 O CYS A 11 7.327 -1.225 -3.282 1.00 0.00 O ATOM 156 CB CYS A 11 4.181 -1.198 -1.943 1.00 0.00 C ATOM 157 SG CYS A 11 4.645 0.468 -1.393 1.00 0.00 S ATOM 0 H CYS A 11 6.989 -1.197 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 11 5.148 -3.126 -2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.660 -1.142 -2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.489 -1.645 -1.229 1.00 0.00 H new ATOM 162 N SER A 12 5.520 -1.705 -4.452 1.00 0.00 N ATOM 163 CA SER A 12 6.134 -1.277 -5.740 1.00 0.00 C ATOM 164 C SER A 12 5.164 -0.351 -6.493 1.00 0.00 C ATOM 165 O SER A 12 5.384 -0.017 -7.641 1.00 0.00 O ATOM 166 CB SER A 12 6.431 -2.509 -6.597 1.00 0.00 C ATOM 167 OG SER A 12 6.818 -2.091 -7.901 1.00 0.00 O ATOM 0 H SER A 12 4.562 -2.046 -4.530 1.00 0.00 H new ATOM 0 HA SER A 12 7.061 -0.741 -5.538 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.225 -3.101 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.550 -3.148 -6.654 1.00 0.00 H new ATOM 0 HG SER A 12 6.146 -1.475 -8.260 1.00 0.00 H new ATOM 173 N SER A 13 4.091 0.065 -5.854 1.00 0.00 N ATOM 174 CA SER A 13 3.106 0.963 -6.519 1.00 0.00 C ATOM 175 C SER A 13 1.974 1.263 -5.532 1.00 0.00 C ATOM 176 O SER A 13 1.847 0.615 -4.511 1.00 0.00 O ATOM 177 CB SER A 13 2.545 0.269 -7.762 1.00 0.00 C ATOM 178 OG SER A 13 1.341 0.912 -8.164 1.00 0.00 O ATOM 0 H SER A 13 3.860 -0.185 -4.893 1.00 0.00 H new ATOM 0 HA SER A 13 3.587 1.894 -6.820 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.275 0.303 -8.571 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.354 -0.783 -7.549 1.00 0.00 H new ATOM 0 HG SER A 13 0.983 0.468 -8.961 1.00 0.00 H new ATOM 184 N ASN A 14 1.161 2.244 -5.823 1.00 0.00 N ATOM 185 CA ASN A 14 0.041 2.600 -4.899 1.00 0.00 C ATOM 186 C ASN A 14 -0.903 1.404 -4.726 1.00 0.00 C ATOM 187 O ASN A 14 -1.369 1.127 -3.636 1.00 0.00 O ATOM 188 CB ASN A 14 -0.739 3.780 -5.481 1.00 0.00 C ATOM 189 CG ASN A 14 -0.145 5.091 -4.963 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.056 5.217 -4.833 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.942 6.079 -4.660 1.00 0.00 N ATOM 0 H ASN A 14 1.224 2.817 -6.664 1.00 0.00 H new ATOM 0 HA ASN A 14 0.454 2.871 -3.927 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.698 3.755 -6.570 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.790 3.709 -5.200 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.556 6.958 -4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.951 5.973 -4.769 1.00 0.00 H new ATOM 198 N ARG A 15 -1.197 0.702 -5.792 1.00 0.00 N ATOM 199 CA ARG A 15 -2.124 -0.468 -5.694 1.00 0.00 C ATOM 200 C ARG A 15 -1.449 -1.643 -4.974 1.00 0.00 C ATOM 201 O ARG A 15 -2.096 -2.615 -4.631 1.00 0.00 O ATOM 202 CB ARG A 15 -2.550 -0.897 -7.103 1.00 0.00 C ATOM 203 CG ARG A 15 -4.043 -0.616 -7.306 1.00 0.00 C ATOM 204 CD ARG A 15 -4.222 0.741 -7.991 1.00 0.00 C ATOM 205 NE ARG A 15 -4.219 1.825 -6.961 1.00 0.00 N ATOM 206 CZ ARG A 15 -4.024 3.086 -7.290 1.00 0.00 C ATOM 207 NH1 ARG A 15 -3.824 3.450 -8.536 1.00 0.00 N ATOM 208 NH2 ARG A 15 -4.030 3.996 -6.355 1.00 0.00 N ATOM 0 H ARG A 15 -0.835 0.889 -6.727 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.000 -0.173 -5.117 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.965 -0.358 -7.849 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.348 -1.959 -7.246 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.492 -1.403 -7.912 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.558 -0.620 -6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.419 0.906 -8.710 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.158 0.758 -8.549 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.371 1.583 -5.982 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.817 2.749 -9.277 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.676 4.433 -8.762 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.184 3.728 -5.383 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.880 4.976 -6.596 1.00 0.00 H new ATOM 222 N ASP A 16 -0.168 -1.564 -4.735 1.00 0.00 N ATOM 223 CA ASP A 16 0.538 -2.673 -4.030 1.00 0.00 C ATOM 224 C ASP A 16 0.354 -2.535 -2.509 1.00 0.00 C ATOM 225 O ASP A 16 0.869 -3.334 -1.748 1.00 0.00 O ATOM 226 CB ASP A 16 2.030 -2.603 -4.369 1.00 0.00 C ATOM 227 CG ASP A 16 2.392 -3.713 -5.360 1.00 0.00 C ATOM 228 OD1 ASP A 16 2.097 -4.860 -5.068 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.958 -3.395 -6.393 1.00 0.00 O ATOM 0 H ASP A 16 0.423 -0.776 -4.999 1.00 0.00 H new ATOM 0 HA ASP A 16 0.123 -3.629 -4.351 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.269 -1.629 -4.797 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.623 -2.707 -3.461 1.00 0.00 H new ATOM 234 N CYS A 17 -0.358 -1.529 -2.058 1.00 0.00 N ATOM 235 CA CYS A 17 -0.550 -1.345 -0.590 1.00 0.00 C ATOM 236 C CYS A 17 -1.964 -1.765 -0.184 1.00 0.00 C ATOM 237 O CYS A 17 -2.722 -2.281 -0.982 1.00 0.00 O ATOM 238 CB CYS A 17 -0.332 0.124 -0.241 1.00 0.00 C ATOM 239 SG CYS A 17 1.400 0.553 -0.520 1.00 0.00 S ATOM 0 H CYS A 17 -0.813 -0.830 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 17 0.167 -1.966 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.978 0.755 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.601 0.306 0.800 1.00 0.00 H new ATOM 244 N CYS A 18 -2.314 -1.557 1.062 1.00 0.00 N ATOM 245 CA CYS A 18 -3.658 -1.945 1.546 1.00 0.00 C ATOM 246 C CYS A 18 -4.570 -0.716 1.601 1.00 0.00 C ATOM 247 O CYS A 18 -4.189 0.370 1.206 1.00 0.00 O ATOM 248 CB CYS A 18 -3.510 -2.531 2.946 1.00 0.00 C ATOM 249 SG CYS A 18 -3.027 -4.273 2.846 1.00 0.00 S ATOM 0 H CYS A 18 -1.712 -1.129 1.766 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.099 -2.678 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.762 -1.970 3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.451 -2.437 3.489 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.902 -4.758 4.046 1.00 0.00 H new ATOM 254 N GLU A 19 -5.772 -0.885 2.094 1.00 0.00 N ATOM 255 CA GLU A 19 -6.723 0.260 2.185 1.00 0.00 C ATOM 256 C GLU A 19 -6.161 1.322 3.127 1.00 0.00 C ATOM 257 O GLU A 19 -6.131 2.496 2.812 1.00 0.00 O ATOM 258 CB GLU A 19 -8.060 -0.242 2.728 1.00 0.00 C ATOM 259 CG GLU A 19 -9.205 0.527 2.065 1.00 0.00 C ATOM 260 CD GLU A 19 -10.391 0.609 3.029 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.229 1.197 4.086 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.439 0.084 2.693 1.00 0.00 O ATOM 0 H GLU A 19 -6.135 -1.774 2.439 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.865 0.695 1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.165 -1.309 2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.098 -0.109 3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.874 1.529 1.793 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.506 0.029 1.143 1.00 0.00 H new ATOM 269 N LEU A 20 -5.719 0.909 4.282 1.00 0.00 N ATOM 270 CA LEU A 20 -5.152 1.876 5.273 1.00 0.00 C ATOM 271 C LEU A 20 -3.979 2.648 4.652 1.00 0.00 C ATOM 272 O LEU A 20 -3.635 3.727 5.093 1.00 0.00 O ATOM 273 CB LEU A 20 -4.664 1.115 6.511 1.00 0.00 C ATOM 274 CG LEU A 20 -3.621 0.056 6.101 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.321 0.280 6.881 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.157 -1.346 6.410 1.00 0.00 C ATOM 0 H LEU A 20 -5.725 -0.064 4.587 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.930 2.584 5.560 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.226 1.811 7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.506 0.634 7.008 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.426 0.146 5.032 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.587 -0.471 6.588 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.931 1.274 6.661 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.519 0.196 7.950 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.417 -2.091 6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.357 -1.432 7.478 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.079 -1.514 5.853 1.00 0.00 H new ATOM 288 N THR A 21 -3.373 2.100 3.632 1.00 0.00 N ATOM 289 CA THR A 21 -2.229 2.790 2.970 1.00 0.00 C ATOM 290 C THR A 21 -2.482 2.820 1.457 1.00 0.00 C ATOM 291 O THR A 21 -2.170 1.868 0.773 1.00 0.00 O ATOM 292 CB THR A 21 -0.938 2.019 3.254 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.173 0.626 3.090 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.477 2.297 4.685 1.00 0.00 C ATOM 0 H THR A 21 -3.624 1.198 3.227 1.00 0.00 H new ATOM 0 HA THR A 21 -2.134 3.806 3.353 1.00 0.00 H new ATOM 0 HB THR A 21 -0.163 2.341 2.558 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.346 0.131 3.270 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.442 1.747 4.884 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.295 3.365 4.808 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.250 1.978 5.385 1.00 0.00 H new ATOM 302 N PRO A 22 -3.051 3.901 0.963 1.00 0.00 N ATOM 303 CA PRO A 22 -3.368 4.067 -0.485 1.00 0.00 C ATOM 304 C PRO A 22 -2.193 4.693 -1.247 1.00 0.00 C ATOM 305 O PRO A 22 -2.332 5.077 -2.394 1.00 0.00 O ATOM 306 CB PRO A 22 -4.569 5.003 -0.465 1.00 0.00 C ATOM 307 CG PRO A 22 -4.509 5.788 0.838 1.00 0.00 C ATOM 308 CD PRO A 22 -3.469 5.118 1.741 1.00 0.00 C ATOM 0 HA PRO A 22 -3.565 3.122 -0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.545 5.677 -1.321 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.498 4.437 -0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.237 6.826 0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.485 5.799 1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.624 5.778 1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.893 4.849 2.708 1.00 0.00 H new ATOM 316 N VAL A 23 -1.039 4.799 -0.628 1.00 0.00 N ATOM 317 CA VAL A 23 0.132 5.397 -1.335 1.00 0.00 C ATOM 318 C VAL A 23 1.341 4.480 -1.207 1.00 0.00 C ATOM 319 O VAL A 23 1.465 3.713 -0.273 1.00 0.00 O ATOM 320 CB VAL A 23 0.467 6.758 -0.718 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.585 7.432 -1.519 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.773 7.645 -0.742 1.00 0.00 C ATOM 0 H VAL A 23 -0.862 4.498 0.330 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.118 5.522 -2.388 1.00 0.00 H new ATOM 0 HB VAL A 23 0.797 6.613 0.311 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.818 8.400 -1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.474 6.802 -1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.259 7.575 -2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.536 8.614 -0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.101 7.784 -1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.570 7.172 -0.168 1.00 0.00 H new ATOM 332 N CYS A 24 2.234 4.572 -2.149 1.00 0.00 N ATOM 333 CA CYS A 24 3.458 3.736 -2.120 1.00 0.00 C ATOM 334 C CYS A 24 4.633 4.611 -2.553 1.00 0.00 C ATOM 335 O CYS A 24 4.947 4.710 -3.724 1.00 0.00 O ATOM 336 CB CYS A 24 3.279 2.560 -3.082 1.00 0.00 C ATOM 337 SG CYS A 24 4.772 1.533 -3.102 1.00 0.00 S ATOM 0 H CYS A 24 2.165 5.201 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 24 3.644 3.342 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.421 1.960 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.070 2.931 -4.086 1.00 0.00 H new ATOM 342 N LYS A 25 5.279 5.249 -1.613 1.00 0.00 N ATOM 343 CA LYS A 25 6.435 6.127 -1.966 1.00 0.00 C ATOM 344 C LYS A 25 7.711 5.542 -1.396 1.00 0.00 C ATOM 345 O LYS A 25 7.729 4.967 -0.328 1.00 0.00 O ATOM 346 CB LYS A 25 6.225 7.535 -1.412 1.00 0.00 C ATOM 347 CG LYS A 25 7.364 8.456 -1.866 1.00 0.00 C ATOM 348 CD LYS A 25 7.178 8.813 -3.342 1.00 0.00 C ATOM 349 CE LYS A 25 5.996 9.773 -3.489 1.00 0.00 C ATOM 350 NZ LYS A 25 6.107 10.501 -4.785 1.00 0.00 N ATOM 0 H LYS A 25 5.058 5.201 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 25 6.512 6.185 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.269 7.930 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.185 7.503 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.375 9.362 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.325 7.963 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.085 9.274 -3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.002 7.910 -3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.057 9.220 -3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.984 10.482 -2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.304 11.154 -4.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.996 11.040 -4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.098 9.818 -5.569 1.00 0.00 H new ATOM 364 N ARG A 26 8.781 5.697 -2.115 1.00 0.00 N ATOM 365 CA ARG A 26 10.097 5.155 -1.659 1.00 0.00 C ATOM 366 C ARG A 26 9.979 3.636 -1.469 1.00 0.00 C ATOM 367 O ARG A 26 10.669 3.049 -0.656 1.00 0.00 O ATOM 368 CB ARG A 26 10.488 5.811 -0.334 1.00 0.00 C ATOM 369 CG ARG A 26 12.008 5.771 -0.176 1.00 0.00 C ATOM 370 CD ARG A 26 12.420 6.620 1.027 1.00 0.00 C ATOM 371 NE ARG A 26 13.836 6.310 1.397 1.00 0.00 N ATOM 372 CZ ARG A 26 14.150 5.216 2.062 1.00 0.00 C ATOM 373 NH1 ARG A 26 13.236 4.348 2.431 1.00 0.00 N ATOM 374 NH2 ARG A 26 15.401 4.990 2.362 1.00 0.00 N ATOM 0 H ARG A 26 8.806 6.182 -3.012 1.00 0.00 H new ATOM 0 HA ARG A 26 10.862 5.370 -2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.136 6.842 -0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.011 5.291 0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.343 4.743 -0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.488 6.146 -1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.319 7.679 0.790 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.760 6.418 1.871 1.00 0.00 H new ATOM 0 HE ARG A 26 14.575 6.960 1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.255 4.512 2.204 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.507 3.510 2.945 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.121 5.656 2.082 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.658 4.147 2.876 1.00 0.00 H new ATOM 388 N GLY A 27 9.101 3.002 -2.212 1.00 0.00 N ATOM 389 CA GLY A 27 8.921 1.526 -2.078 1.00 0.00 C ATOM 390 C GLY A 27 8.411 1.206 -0.673 1.00 0.00 C ATOM 391 O GLY A 27 8.713 0.169 -0.113 1.00 0.00 O ATOM 0 H GLY A 27 8.501 3.448 -2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.214 1.165 -2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.866 1.015 -2.260 1.00 0.00 H new ATOM 395 N SER A 28 7.636 2.094 -0.102 1.00 0.00 N ATOM 396 CA SER A 28 7.101 1.864 1.263 1.00 0.00 C ATOM 397 C SER A 28 5.659 2.356 1.323 1.00 0.00 C ATOM 398 O SER A 28 5.356 3.481 0.965 1.00 0.00 O ATOM 399 CB SER A 28 7.947 2.630 2.280 1.00 0.00 C ATOM 400 OG SER A 28 9.050 1.826 2.676 1.00 0.00 O ATOM 0 H SER A 28 7.352 2.974 -0.532 1.00 0.00 H new ATOM 0 HA SER A 28 7.136 0.800 1.497 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.301 3.564 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.343 2.892 3.149 1.00 0.00 H new ATOM 0 HG SER A 28 9.230 1.154 1.986 1.00 0.00 H new ATOM 406 N CYS A 29 4.771 1.512 1.762 1.00 0.00 N ATOM 407 CA CYS A 29 3.334 1.900 1.848 1.00 0.00 C ATOM 408 C CYS A 29 3.153 3.020 2.873 1.00 0.00 C ATOM 409 O CYS A 29 3.805 3.047 3.900 1.00 0.00 O ATOM 410 CB CYS A 29 2.508 0.687 2.280 1.00 0.00 C ATOM 411 SG CYS A 29 2.388 -0.479 0.905 1.00 0.00 S ATOM 0 H CYS A 29 4.979 0.561 2.068 1.00 0.00 H new ATOM 0 HA CYS A 29 3.001 2.250 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.972 0.205 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.512 1.003 2.591 1.00 0.00 H new ATOM 416 N VAL A 30 2.263 3.937 2.598 1.00 0.00 N ATOM 417 CA VAL A 30 2.014 5.059 3.546 1.00 0.00 C ATOM 418 C VAL A 30 0.560 5.519 3.412 1.00 0.00 C ATOM 419 O VAL A 30 -0.098 5.257 2.416 1.00 0.00 O ATOM 420 CB VAL A 30 2.957 6.223 3.229 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.401 5.793 3.487 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.803 6.630 1.761 1.00 0.00 C ATOM 0 H VAL A 30 1.695 3.955 1.751 1.00 0.00 H new ATOM 0 HA VAL A 30 2.197 4.722 4.566 1.00 0.00 H new ATOM 0 HB VAL A 30 2.707 7.071 3.866 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.073 6.621 3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.514 5.508 4.533 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.647 4.943 2.851 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.476 7.459 1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.049 5.783 1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.774 6.939 1.575 1.00 0.00 H new ATOM 432 N SER A 31 0.057 6.202 4.410 1.00 0.00 N ATOM 433 CA SER A 31 -1.353 6.687 4.362 1.00 0.00 C ATOM 434 C SER A 31 -1.381 8.114 3.805 1.00 0.00 C ATOM 435 O SER A 31 -2.022 8.993 4.351 1.00 0.00 O ATOM 436 CB SER A 31 -1.942 6.671 5.774 1.00 0.00 C ATOM 437 OG SER A 31 -1.976 5.334 6.254 1.00 0.00 O ATOM 0 H SER A 31 0.567 6.445 5.260 1.00 0.00 H new ATOM 0 HA SER A 31 -1.944 6.037 3.717 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.341 7.293 6.438 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.947 7.092 5.766 1.00 0.00 H new ATOM 0 HG SER A 31 -2.721 4.855 5.835 1.00 0.00 H new ATOM 443 N SER A 32 -0.687 8.349 2.717 1.00 0.00 N ATOM 444 CA SER A 32 -0.659 9.713 2.104 1.00 0.00 C ATOM 445 C SER A 32 -0.196 10.747 3.139 1.00 0.00 C ATOM 446 O SER A 32 0.223 10.339 4.209 1.00 0.00 O ATOM 447 CB SER A 32 -2.058 10.071 1.588 1.00 0.00 C ATOM 448 OG SER A 32 -2.852 10.587 2.651 1.00 0.00 O ATOM 449 OXT SER A 32 -0.269 11.928 2.840 1.00 0.00 O ATOM 0 H SER A 32 -0.134 7.647 2.224 1.00 0.00 H new ATOM 0 HA SER A 32 0.043 9.718 1.270 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.982 10.808 0.789 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.535 9.188 1.163 1.00 0.00 H new ATOM 0 HG SER A 32 -2.943 9.907 3.351 1.00 0.00 H new