USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 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 -33:sc= 1.04 USER MOD Single : A 13 SER OG : rot 180:sc= -0.322 USER MOD Single : A 14 ASN : amide:sc= 0.133 K(o=0.13,f=-2.9) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.156 USER MOD Single : A 25 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0109) USER MOD Single : A 28 SER OG : rot 70:sc= 0.00786 USER MOD Single : A 31 SER OG : rot -48:sc= 1.29 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.122 -2.619 2.544 1.00 0.00 N ATOM 129 CA ARG A 10 6.982 -2.659 1.323 1.00 0.00 C ATOM 130 C ARG A 10 6.089 -2.816 0.091 1.00 0.00 C ATOM 131 O ARG A 10 5.229 -3.677 0.050 1.00 0.00 O ATOM 132 CB ARG A 10 7.945 -3.848 1.410 1.00 0.00 C ATOM 133 CG ARG A 10 8.693 -3.804 2.746 1.00 0.00 C ATOM 134 CD ARG A 10 9.894 -4.749 2.689 1.00 0.00 C ATOM 135 NE ARG A 10 10.455 -4.926 4.065 1.00 0.00 N ATOM 136 CZ ARG A 10 11.194 -3.992 4.632 1.00 0.00 C ATOM 137 NH1 ARG A 10 11.472 -2.866 4.016 1.00 0.00 N ATOM 138 NH2 ARG A 10 11.659 -4.192 5.835 1.00 0.00 N ATOM 0 HA ARG A 10 7.557 -1.736 1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.393 -4.784 1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.654 -3.816 0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.026 -2.787 2.955 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.026 -4.094 3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.592 -5.714 2.281 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.657 -4.345 2.023 1.00 0.00 H new ATOM 0 HE ARG A 10 10.262 -5.788 4.576 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.114 -2.697 3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 10 12.046 -2.160 4.478 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.450 -5.062 6.325 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.232 -3.478 6.286 1.00 0.00 H new ATOM 152 N CYS A 11 6.272 -1.986 -0.906 1.00 0.00 N ATOM 153 CA CYS A 11 5.414 -2.085 -2.127 1.00 0.00 C ATOM 154 C CYS A 11 6.175 -1.622 -3.367 1.00 0.00 C ATOM 155 O CYS A 11 7.321 -1.220 -3.305 1.00 0.00 O ATOM 156 CB CYS A 11 4.175 -1.195 -1.971 1.00 0.00 C ATOM 157 SG CYS A 11 4.661 0.460 -1.409 1.00 0.00 S ATOM 0 H CYS A 11 6.975 -1.247 -0.928 1.00 0.00 H new ATOM 0 HA CYS A 11 5.124 -3.129 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.647 -1.124 -2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.485 -1.642 -1.256 1.00 0.00 H new ATOM 162 N SER A 12 5.511 -1.661 -4.488 1.00 0.00 N ATOM 163 CA SER A 12 6.131 -1.209 -5.766 1.00 0.00 C ATOM 164 C SER A 12 5.161 -0.277 -6.511 1.00 0.00 C ATOM 165 O SER A 12 5.387 0.075 -7.653 1.00 0.00 O ATOM 166 CB SER A 12 6.442 -2.426 -6.640 1.00 0.00 C ATOM 167 OG SER A 12 6.987 -1.987 -7.877 1.00 0.00 O ATOM 0 H SER A 12 4.550 -1.992 -4.575 1.00 0.00 H new ATOM 0 HA SER A 12 7.054 -0.670 -5.549 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.147 -3.083 -6.131 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.535 -3.005 -6.814 1.00 0.00 H new ATOM 0 HG SER A 12 6.581 -1.131 -8.128 1.00 0.00 H new ATOM 173 N SER A 13 4.082 0.127 -5.873 1.00 0.00 N ATOM 174 CA SER A 13 3.099 1.029 -6.532 1.00 0.00 C ATOM 175 C SER A 13 1.959 1.310 -5.549 1.00 0.00 C ATOM 176 O SER A 13 1.834 0.652 -4.533 1.00 0.00 O ATOM 177 CB SER A 13 2.548 0.354 -7.788 1.00 0.00 C ATOM 178 OG SER A 13 1.352 1.008 -8.196 1.00 0.00 O ATOM 0 H SER A 13 3.846 -0.137 -4.916 1.00 0.00 H new ATOM 0 HA SER A 13 3.580 1.965 -6.817 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.287 0.393 -8.588 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.349 -0.699 -7.590 1.00 0.00 H new ATOM 0 HG SER A 13 1.001 0.575 -9.002 1.00 0.00 H new ATOM 184 N ASN A 14 1.137 2.286 -5.835 1.00 0.00 N ATOM 185 CA ASN A 14 0.009 2.621 -4.914 1.00 0.00 C ATOM 186 C ASN A 14 -0.920 1.412 -4.748 1.00 0.00 C ATOM 187 O ASN A 14 -1.387 1.126 -3.660 1.00 0.00 O ATOM 188 CB ASN A 14 -0.785 3.794 -5.490 1.00 0.00 C ATOM 189 CG ASN A 14 0.103 5.039 -5.553 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.086 5.136 -4.847 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.207 6.004 -6.374 1.00 0.00 N ATOM 0 H ASN A 14 1.198 2.868 -6.670 1.00 0.00 H new ATOM 0 HA ASN A 14 0.416 2.891 -3.940 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.149 3.544 -6.487 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.661 3.991 -4.871 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.376 6.839 -6.423 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.033 5.923 -6.967 1.00 0.00 H new ATOM 198 N ARG A 15 -1.199 0.710 -5.818 1.00 0.00 N ATOM 199 CA ARG A 15 -2.112 -0.473 -5.727 1.00 0.00 C ATOM 200 C ARG A 15 -1.425 -1.644 -5.011 1.00 0.00 C ATOM 201 O ARG A 15 -2.065 -2.619 -4.666 1.00 0.00 O ATOM 202 CB ARG A 15 -2.529 -0.899 -7.140 1.00 0.00 C ATOM 203 CG ARG A 15 -4.020 -0.613 -7.354 1.00 0.00 C ATOM 204 CD ARG A 15 -4.552 -1.500 -8.481 1.00 0.00 C ATOM 205 NE ARG A 15 -4.673 -2.909 -7.993 1.00 0.00 N ATOM 206 CZ ARG A 15 -5.642 -3.273 -7.176 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.543 -2.417 -6.753 1.00 0.00 N ATOM 208 NH2 ARG A 15 -5.706 -4.515 -6.778 1.00 0.00 N ATOM 0 H ARG A 15 -0.835 0.904 -6.751 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.992 -0.192 -5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.937 -0.361 -7.881 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.330 -1.961 -7.282 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.574 -0.804 -6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.168 0.438 -7.603 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.523 -1.136 -8.817 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.881 -1.458 -9.339 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.991 -3.603 -8.299 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.504 -1.444 -7.056 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.282 -2.725 -6.121 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.012 -5.190 -7.099 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.450 -4.810 -6.146 1.00 0.00 H new ATOM 222 N ASP A 16 -0.143 -1.556 -4.780 1.00 0.00 N ATOM 223 CA ASP A 16 0.571 -2.661 -4.079 1.00 0.00 C ATOM 224 C ASP A 16 0.391 -2.528 -2.557 1.00 0.00 C ATOM 225 O ASP A 16 0.906 -3.329 -1.800 1.00 0.00 O ATOM 226 CB ASP A 16 2.062 -2.579 -4.421 1.00 0.00 C ATOM 227 CG ASP A 16 2.426 -3.675 -5.427 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.709 -3.818 -6.404 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.416 -4.352 -5.202 1.00 0.00 O ATOM 0 H ASP A 16 0.442 -0.764 -5.047 1.00 0.00 H new ATOM 0 HA ASP A 16 0.161 -3.618 -4.400 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.295 -1.599 -4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.659 -2.691 -3.516 1.00 0.00 H new ATOM 234 N CYS A 17 -0.322 -1.522 -2.101 1.00 0.00 N ATOM 235 CA CYS A 17 -0.512 -1.344 -0.632 1.00 0.00 C ATOM 236 C CYS A 17 -1.918 -1.783 -0.220 1.00 0.00 C ATOM 237 O CYS A 17 -2.670 -2.316 -1.014 1.00 0.00 O ATOM 238 CB CYS A 17 -0.315 0.128 -0.279 1.00 0.00 C ATOM 239 SG CYS A 17 1.418 0.574 -0.537 1.00 0.00 S ATOM 0 H CYS A 17 -0.778 -0.821 -2.685 1.00 0.00 H new ATOM 0 HA CYS A 17 0.216 -1.957 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.960 0.752 -0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.599 0.307 0.758 1.00 0.00 H new ATOM 244 N CYS A 18 -2.268 -1.571 1.024 1.00 0.00 N ATOM 245 CA CYS A 18 -3.607 -1.976 1.513 1.00 0.00 C ATOM 246 C CYS A 18 -4.530 -0.756 1.574 1.00 0.00 C ATOM 247 O CYS A 18 -4.164 0.334 1.173 1.00 0.00 O ATOM 248 CB CYS A 18 -3.448 -2.563 2.913 1.00 0.00 C ATOM 249 SG CYS A 18 -3.033 -4.322 2.814 1.00 0.00 S ATOM 0 H CYS A 18 -1.672 -1.129 1.724 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.042 -2.713 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.666 -2.028 3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.372 -2.432 3.477 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.899 -4.804 4.014 1.00 0.00 H new ATOM 254 N GLU A 19 -5.726 -0.935 2.075 1.00 0.00 N ATOM 255 CA GLU A 19 -6.690 0.198 2.170 1.00 0.00 C ATOM 256 C GLU A 19 -6.138 1.269 3.109 1.00 0.00 C ATOM 257 O GLU A 19 -6.123 2.443 2.791 1.00 0.00 O ATOM 258 CB GLU A 19 -8.019 -0.322 2.719 1.00 0.00 C ATOM 259 CG GLU A 19 -9.178 0.424 2.055 1.00 0.00 C ATOM 260 CD GLU A 19 -9.269 1.841 2.624 1.00 0.00 C ATOM 261 OE1 GLU A 19 -9.132 1.983 3.828 1.00 0.00 O ATOM 262 OE2 GLU A 19 -9.473 2.759 1.847 1.00 0.00 O ATOM 0 H GLU A 19 -6.077 -1.827 2.425 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.841 0.632 1.181 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.107 -1.392 2.531 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.056 -0.184 3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.028 0.463 0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.113 -0.109 2.227 1.00 0.00 H new ATOM 269 N LEU A 20 -5.690 0.864 4.265 1.00 0.00 N ATOM 270 CA LEU A 20 -5.134 1.843 5.253 1.00 0.00 C ATOM 271 C LEU A 20 -3.958 2.611 4.637 1.00 0.00 C ATOM 272 O LEU A 20 -3.608 3.685 5.089 1.00 0.00 O ATOM 273 CB LEU A 20 -4.655 1.094 6.501 1.00 0.00 C ATOM 274 CG LEU A 20 -3.663 -0.010 6.100 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.449 0.024 7.031 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.345 -1.379 6.208 1.00 0.00 C ATOM 0 H LEU A 20 -5.683 -0.108 4.573 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.916 2.552 5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.179 1.789 7.193 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.507 0.658 7.023 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.339 0.157 5.073 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.748 -0.760 6.744 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.959 0.995 6.955 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.774 -0.139 8.059 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.640 -2.160 5.923 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.672 -1.542 7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.208 -1.409 5.543 1.00 0.00 H new ATOM 288 N THR A 21 -3.354 2.073 3.610 1.00 0.00 N ATOM 289 CA THR A 21 -2.207 2.767 2.957 1.00 0.00 C ATOM 290 C THR A 21 -2.459 2.821 1.444 1.00 0.00 C ATOM 291 O THR A 21 -2.144 1.881 0.746 1.00 0.00 O ATOM 292 CB THR A 21 -0.918 1.987 3.230 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.167 0.596 3.080 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.438 2.273 4.654 1.00 0.00 C ATOM 0 H THR A 21 -3.608 1.177 3.194 1.00 0.00 H new ATOM 0 HA THR A 21 -2.109 3.777 3.354 1.00 0.00 H new ATOM 0 HB THR A 21 -0.149 2.296 2.522 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.342 0.096 3.253 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.480 1.717 4.847 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.246 3.340 4.766 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.205 1.966 5.365 1.00 0.00 H new ATOM 302 N PRO A 22 -3.030 3.909 0.968 1.00 0.00 N ATOM 303 CA PRO A 22 -3.348 4.097 -0.478 1.00 0.00 C ATOM 304 C PRO A 22 -2.170 4.723 -1.234 1.00 0.00 C ATOM 305 O PRO A 22 -2.305 5.109 -2.381 1.00 0.00 O ATOM 306 CB PRO A 22 -4.543 5.040 -0.445 1.00 0.00 C ATOM 307 CG PRO A 22 -4.477 5.809 0.867 1.00 0.00 C ATOM 308 CD PRO A 22 -3.451 5.113 1.766 1.00 0.00 C ATOM 0 HA PRO A 22 -3.552 3.160 -0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.516 5.724 -1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.476 4.481 -0.516 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.188 6.845 0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.455 5.829 1.348 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.604 5.764 1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.887 4.826 2.723 1.00 0.00 H new ATOM 316 N VAL A 23 -1.018 4.827 -0.613 1.00 0.00 N ATOM 317 CA VAL A 23 0.154 5.426 -1.316 1.00 0.00 C ATOM 318 C VAL A 23 1.360 4.505 -1.192 1.00 0.00 C ATOM 319 O VAL A 23 1.486 3.740 -0.257 1.00 0.00 O ATOM 320 CB VAL A 23 0.493 6.784 -0.695 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.613 7.457 -1.493 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.744 7.675 -0.717 1.00 0.00 C ATOM 0 H VAL A 23 -0.843 4.524 0.345 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.097 5.557 -2.369 1.00 0.00 H new ATOM 0 HB VAL A 23 0.822 6.634 0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.849 8.423 -1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.500 6.824 -1.479 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.288 7.604 -2.523 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.504 8.642 -0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.071 7.818 -1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.543 7.203 -0.145 1.00 0.00 H new ATOM 332 N CYS A 24 2.250 4.590 -2.139 1.00 0.00 N ATOM 333 CA CYS A 24 3.471 3.750 -2.113 1.00 0.00 C ATOM 334 C CYS A 24 4.646 4.620 -2.554 1.00 0.00 C ATOM 335 O CYS A 24 4.954 4.715 -3.727 1.00 0.00 O ATOM 336 CB CYS A 24 3.285 2.572 -3.073 1.00 0.00 C ATOM 337 SG CYS A 24 4.778 1.545 -3.106 1.00 0.00 S ATOM 0 H CYS A 24 2.179 5.216 -2.941 1.00 0.00 H new ATOM 0 HA CYS A 24 3.659 3.357 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.430 1.972 -2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.068 2.942 -4.075 1.00 0.00 H new ATOM 342 N LYS A 25 5.296 5.260 -1.619 1.00 0.00 N ATOM 343 CA LYS A 25 6.452 6.135 -1.981 1.00 0.00 C ATOM 344 C LYS A 25 7.736 5.529 -1.450 1.00 0.00 C ATOM 345 O LYS A 25 7.774 4.943 -0.388 1.00 0.00 O ATOM 346 CB LYS A 25 6.267 7.532 -1.397 1.00 0.00 C ATOM 347 CG LYS A 25 7.407 8.452 -1.853 1.00 0.00 C ATOM 348 CD LYS A 25 7.193 8.848 -3.315 1.00 0.00 C ATOM 349 CE LYS A 25 6.138 9.953 -3.396 1.00 0.00 C ATOM 350 NZ LYS A 25 6.772 11.268 -3.100 1.00 0.00 N ATOM 0 H LYS A 25 5.079 5.216 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 25 6.505 6.212 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.309 7.943 -1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.246 7.479 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.442 9.343 -1.226 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.365 7.944 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.131 9.193 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.873 7.982 -3.894 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.689 9.969 -4.389 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.335 9.756 -2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.059 11.917 -2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.537 11.137 -2.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.162 11.670 -3.976 1.00 0.00 H new ATOM 364 N ARG A 26 8.788 5.679 -2.194 1.00 0.00 N ATOM 365 CA ARG A 26 10.108 5.118 -1.778 1.00 0.00 C ATOM 366 C ARG A 26 9.980 3.600 -1.590 1.00 0.00 C ATOM 367 O ARG A 26 10.688 3.001 -0.802 1.00 0.00 O ATOM 368 CB ARG A 26 10.545 5.762 -0.462 1.00 0.00 C ATOM 369 CG ARG A 26 12.069 5.701 -0.345 1.00 0.00 C ATOM 370 CD ARG A 26 12.512 6.402 0.940 1.00 0.00 C ATOM 371 NE ARG A 26 12.320 7.878 0.794 1.00 0.00 N ATOM 372 CZ ARG A 26 13.094 8.597 0.005 1.00 0.00 C ATOM 373 NH1 ARG A 26 14.066 8.052 -0.689 1.00 0.00 N ATOM 374 NH2 ARG A 26 12.887 9.883 -0.089 1.00 0.00 N ATOM 0 H ARG A 26 8.796 6.173 -3.087 1.00 0.00 H new ATOM 0 HA ARG A 26 10.852 5.328 -2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.208 6.798 -0.422 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.084 5.244 0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.402 4.663 -0.339 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.530 6.179 -1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.934 6.031 1.787 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.559 6.179 1.146 1.00 0.00 H new ATOM 0 HE ARG A 26 11.574 8.338 1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.238 7.049 -0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.650 8.632 -1.292 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.134 10.319 0.444 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.478 10.452 -0.695 1.00 0.00 H new ATOM 388 N GLY A 27 9.070 2.979 -2.306 1.00 0.00 N ATOM 389 CA GLY A 27 8.878 1.504 -2.172 1.00 0.00 C ATOM 390 C GLY A 27 8.390 1.186 -0.757 1.00 0.00 C ATOM 391 O GLY A 27 8.696 0.147 -0.203 1.00 0.00 O ATOM 0 H GLY A 27 8.452 3.434 -2.978 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.154 1.151 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.815 0.984 -2.372 1.00 0.00 H new ATOM 395 N SER A 28 7.630 2.078 -0.173 1.00 0.00 N ATOM 396 CA SER A 28 7.117 1.852 1.201 1.00 0.00 C ATOM 397 C SER A 28 5.678 2.350 1.285 1.00 0.00 C ATOM 398 O SER A 28 5.378 3.482 0.941 1.00 0.00 O ATOM 399 CB SER A 28 7.984 2.614 2.205 1.00 0.00 C ATOM 400 OG SER A 28 9.325 2.154 2.112 1.00 0.00 O ATOM 0 H SER A 28 7.344 2.960 -0.598 1.00 0.00 H new ATOM 0 HA SER A 28 7.151 0.788 1.435 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.940 3.684 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.606 2.465 3.216 1.00 0.00 H new ATOM 0 HG SER A 28 9.711 2.442 1.259 1.00 0.00 H new ATOM 406 N CYS A 29 4.790 1.507 1.725 1.00 0.00 N ATOM 407 CA CYS A 29 3.356 1.901 1.831 1.00 0.00 C ATOM 408 C CYS A 29 3.189 3.014 2.867 1.00 0.00 C ATOM 409 O CYS A 29 3.854 3.037 3.884 1.00 0.00 O ATOM 410 CB CYS A 29 2.529 0.689 2.263 1.00 0.00 C ATOM 411 SG CYS A 29 2.397 -0.472 0.885 1.00 0.00 S ATOM 0 H CYS A 29 4.996 0.552 2.019 1.00 0.00 H new ATOM 0 HA CYS A 29 3.015 2.261 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.997 0.202 3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.536 1.007 2.581 1.00 0.00 H new ATOM 416 N VAL A 30 2.291 3.929 2.610 1.00 0.00 N ATOM 417 CA VAL A 30 2.046 5.044 3.567 1.00 0.00 C ATOM 418 C VAL A 30 0.587 5.494 3.449 1.00 0.00 C ATOM 419 O VAL A 30 -0.066 5.268 2.441 1.00 0.00 O ATOM 420 CB VAL A 30 2.980 6.217 3.249 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.429 5.800 3.505 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.822 6.625 1.782 1.00 0.00 C ATOM 0 H VAL A 30 1.713 3.950 1.770 1.00 0.00 H new ATOM 0 HA VAL A 30 2.242 4.703 4.584 1.00 0.00 H new ATOM 0 HB VAL A 30 2.723 7.062 3.888 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.093 6.634 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.547 5.516 4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.682 4.952 2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.488 7.459 1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.074 5.781 1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.791 6.926 1.597 1.00 0.00 H new ATOM 432 N SER A 31 0.073 6.122 4.476 1.00 0.00 N ATOM 433 CA SER A 31 -1.345 6.589 4.447 1.00 0.00 C ATOM 434 C SER A 31 -1.396 8.038 3.953 1.00 0.00 C ATOM 435 O SER A 31 -2.049 8.883 4.538 1.00 0.00 O ATOM 436 CB SER A 31 -1.934 6.502 5.856 1.00 0.00 C ATOM 437 OG SER A 31 -1.874 5.156 6.308 1.00 0.00 O ATOM 0 H SER A 31 0.578 6.332 5.337 1.00 0.00 H new ATOM 0 HA SER A 31 -1.925 5.960 3.772 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.380 7.151 6.535 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.967 6.851 5.853 1.00 0.00 H new ATOM 0 HG SER A 31 -2.215 4.560 5.608 1.00 0.00 H new ATOM 443 N SER A 32 -0.709 8.330 2.875 1.00 0.00 N ATOM 444 CA SER A 32 -0.708 9.721 2.326 1.00 0.00 C ATOM 445 C SER A 32 -0.154 10.689 3.375 1.00 0.00 C ATOM 446 O SER A 32 -0.923 11.120 4.219 1.00 0.00 O ATOM 447 CB SER A 32 -2.135 10.131 1.956 1.00 0.00 C ATOM 448 OG SER A 32 -2.092 11.089 0.907 1.00 0.00 O ATOM 449 OXT SER A 32 1.029 10.981 3.318 1.00 0.00 O ATOM 0 H SER A 32 -0.146 7.661 2.350 1.00 0.00 H new ATOM 0 HA SER A 32 -0.080 9.754 1.436 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.707 9.257 1.643 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.642 10.549 2.825 1.00 0.00 H new ATOM 0 HG SER A 32 -3.005 11.352 0.667 1.00 0.00 H new