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= -0.319 USER MOD Single : A 14 ASN : amide:sc= -0.646 K(o=-0.65,f=-2) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.209 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 180:sc= 0.00027 USER MOD Single : A 32 SER OG : rot -45:sc= 0.488 USER MOD ----------------------------------------------------------------- ATOM 128 N ARG A 10 6.132 -2.633 2.576 1.00 0.00 N ATOM 129 CA ARG A 10 6.959 -2.530 1.337 1.00 0.00 C ATOM 130 C ARG A 10 6.057 -2.734 0.119 1.00 0.00 C ATOM 131 O ARG A 10 5.190 -3.587 0.120 1.00 0.00 O ATOM 132 CB ARG A 10 8.049 -3.604 1.356 1.00 0.00 C ATOM 133 CG ARG A 10 8.882 -3.470 2.637 1.00 0.00 C ATOM 134 CD ARG A 10 10.358 -3.716 2.319 1.00 0.00 C ATOM 135 NE ARG A 10 11.014 -2.420 1.963 1.00 0.00 N ATOM 136 CZ ARG A 10 12.305 -2.350 1.701 1.00 0.00 C ATOM 137 NH1 ARG A 10 13.073 -3.415 1.741 1.00 0.00 N ATOM 138 NH2 ARG A 10 12.831 -1.197 1.395 1.00 0.00 N ATOM 0 HA ARG A 10 7.428 -1.547 1.287 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.598 -4.595 1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.690 -3.501 0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.753 -2.476 3.064 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.537 -4.185 3.384 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.856 -4.164 3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.450 -4.422 1.493 1.00 0.00 H new ATOM 0 HE ARG A 10 10.450 -1.571 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 10 12.674 -4.323 1.979 1.00 0.00 H new ATOM 0 HH12 ARG A 10 14.069 -3.334 1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.246 -0.362 1.360 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.828 -1.129 1.190 1.00 0.00 H new ATOM 152 N CYS A 11 6.241 -1.947 -0.912 1.00 0.00 N ATOM 153 CA CYS A 11 5.376 -2.085 -2.123 1.00 0.00 C ATOM 154 C CYS A 11 6.135 -1.676 -3.382 1.00 0.00 C ATOM 155 O CYS A 11 7.285 -1.284 -3.341 1.00 0.00 O ATOM 156 CB CYS A 11 4.144 -1.179 -1.993 1.00 0.00 C ATOM 157 SG CYS A 11 4.641 0.482 -1.459 1.00 0.00 S ATOM 0 H CYS A 11 6.951 -1.217 -0.967 1.00 0.00 H new ATOM 0 HA CYS A 11 5.075 -3.130 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.624 -1.121 -2.949 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.444 -1.606 -1.275 1.00 0.00 H new ATOM 162 N SER A 12 5.467 -1.751 -4.500 1.00 0.00 N ATOM 163 CA SER A 12 6.086 -1.352 -5.796 1.00 0.00 C ATOM 164 C SER A 12 5.147 -0.390 -6.542 1.00 0.00 C ATOM 165 O SER A 12 5.382 -0.051 -7.687 1.00 0.00 O ATOM 166 CB SER A 12 6.322 -2.599 -6.652 1.00 0.00 C ATOM 167 OG SER A 12 7.426 -2.372 -7.517 1.00 0.00 O ATOM 0 H SER A 12 4.503 -2.077 -4.571 1.00 0.00 H new ATOM 0 HA SER A 12 7.037 -0.854 -5.605 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.516 -3.461 -6.014 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.430 -2.829 -7.235 1.00 0.00 H new ATOM 0 HG SER A 12 7.581 -3.169 -8.066 1.00 0.00 H new ATOM 173 N SER A 13 4.084 0.053 -5.904 1.00 0.00 N ATOM 174 CA SER A 13 3.129 0.986 -6.564 1.00 0.00 C ATOM 175 C SER A 13 1.997 1.298 -5.582 1.00 0.00 C ATOM 176 O SER A 13 1.851 0.641 -4.568 1.00 0.00 O ATOM 177 CB SER A 13 2.561 0.330 -7.824 1.00 0.00 C ATOM 178 OG SER A 13 1.375 1.007 -8.223 1.00 0.00 O ATOM 0 H SER A 13 3.842 -0.199 -4.946 1.00 0.00 H new ATOM 0 HA SER A 13 3.637 1.908 -6.847 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.298 0.363 -8.627 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.345 -0.721 -7.633 1.00 0.00 H new ATOM 0 HG SER A 13 1.014 0.586 -9.031 1.00 0.00 H new ATOM 184 N ASN A 14 1.205 2.298 -5.865 1.00 0.00 N ATOM 185 CA ASN A 14 0.086 2.664 -4.943 1.00 0.00 C ATOM 186 C ASN A 14 -0.881 1.484 -4.789 1.00 0.00 C ATOM 187 O ASN A 14 -1.369 1.212 -3.707 1.00 0.00 O ATOM 188 CB ASN A 14 -0.669 3.865 -5.515 1.00 0.00 C ATOM 189 CG ASN A 14 -0.042 5.158 -4.993 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.164 5.262 -4.885 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.815 6.157 -4.663 1.00 0.00 N ATOM 0 H ASN A 14 1.284 2.881 -6.698 1.00 0.00 H new ATOM 0 HA ASN A 14 0.499 2.915 -3.966 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.633 3.845 -6.604 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.720 3.817 -5.229 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.407 7.024 -4.315 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.827 6.070 -4.754 1.00 0.00 H new ATOM 198 N ARG A 15 -1.167 0.789 -5.860 1.00 0.00 N ATOM 199 CA ARG A 15 -2.114 -0.366 -5.781 1.00 0.00 C ATOM 200 C ARG A 15 -1.469 -1.557 -5.058 1.00 0.00 C ATOM 201 O ARG A 15 -2.139 -2.516 -4.723 1.00 0.00 O ATOM 202 CB ARG A 15 -2.527 -0.781 -7.199 1.00 0.00 C ATOM 203 CG ARG A 15 -4.011 -0.479 -7.424 1.00 0.00 C ATOM 204 CD ARG A 15 -4.441 -1.021 -8.788 1.00 0.00 C ATOM 205 NE ARG A 15 -5.760 -0.429 -9.169 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.887 -0.861 -8.640 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.904 -1.827 -7.751 1.00 0.00 N ATOM 208 NH2 ARG A 15 -8.015 -0.315 -9.008 1.00 0.00 N ATOM 0 H ARG A 15 -0.785 0.971 -6.788 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.993 -0.059 -5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.924 -0.247 -7.933 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.338 -1.845 -7.345 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.609 -0.934 -6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.186 0.596 -7.376 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.691 -0.778 -9.540 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.515 -2.108 -8.752 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.788 0.326 -9.854 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.031 -2.262 -7.454 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.791 -2.142 -7.357 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.017 0.437 -9.697 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.894 -0.640 -8.606 1.00 0.00 H new ATOM 222 N ASP A 16 -0.189 -1.503 -4.807 1.00 0.00 N ATOM 223 CA ASP A 16 0.488 -2.627 -4.098 1.00 0.00 C ATOM 224 C ASP A 16 0.301 -2.482 -2.577 1.00 0.00 C ATOM 225 O ASP A 16 0.791 -3.293 -1.813 1.00 0.00 O ATOM 226 CB ASP A 16 1.982 -2.594 -4.431 1.00 0.00 C ATOM 227 CG ASP A 16 2.321 -3.716 -5.416 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.976 -4.851 -5.131 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.918 -3.420 -6.438 1.00 0.00 O ATOM 0 H ASP A 16 0.420 -0.726 -5.063 1.00 0.00 H new ATOM 0 HA ASP A 16 0.052 -3.573 -4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.246 -1.628 -4.861 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.569 -2.708 -3.520 1.00 0.00 H new ATOM 234 N CYS A 17 -0.385 -1.455 -2.131 1.00 0.00 N ATOM 235 CA CYS A 17 -0.578 -1.261 -0.665 1.00 0.00 C ATOM 236 C CYS A 17 -1.999 -1.654 -0.259 1.00 0.00 C ATOM 237 O CYS A 17 -2.820 -2.000 -1.088 1.00 0.00 O ATOM 238 CB CYS A 17 -0.341 0.207 -0.323 1.00 0.00 C ATOM 239 SG CYS A 17 1.398 0.610 -0.604 1.00 0.00 S ATOM 0 H CYS A 17 -0.818 -0.745 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 17 0.128 -1.891 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.978 0.843 -0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.608 0.398 0.716 1.00 0.00 H new ATOM 244 N CYS A 18 -2.288 -1.611 1.018 1.00 0.00 N ATOM 245 CA CYS A 18 -3.637 -1.985 1.504 1.00 0.00 C ATOM 246 C CYS A 18 -4.546 -0.750 1.520 1.00 0.00 C ATOM 247 O CYS A 18 -4.152 0.328 1.121 1.00 0.00 O ATOM 248 CB CYS A 18 -3.499 -2.535 2.919 1.00 0.00 C ATOM 249 SG CYS A 18 -2.902 -4.243 2.866 1.00 0.00 S ATOM 0 H CYS A 18 -1.634 -1.328 1.747 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.076 -2.735 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.807 -1.917 3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.461 -2.493 3.429 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.786 -4.700 4.078 1.00 0.00 H new ATOM 254 N GLU A 19 -5.762 -0.911 1.978 1.00 0.00 N ATOM 255 CA GLU A 19 -6.717 0.235 2.024 1.00 0.00 C ATOM 256 C GLU A 19 -6.190 1.320 2.960 1.00 0.00 C ATOM 257 O GLU A 19 -6.148 2.486 2.616 1.00 0.00 O ATOM 258 CB GLU A 19 -8.069 -0.264 2.537 1.00 0.00 C ATOM 259 CG GLU A 19 -9.198 0.485 1.823 1.00 0.00 C ATOM 260 CD GLU A 19 -10.512 -0.277 2.006 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.819 -0.626 3.134 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.189 -0.497 1.017 1.00 0.00 O ATOM 0 H GLU A 19 -6.136 -1.795 2.324 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.827 0.653 1.023 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.163 -1.336 2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.140 -0.109 3.614 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.291 1.494 2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.968 0.585 0.762 1.00 0.00 H new ATOM 269 N LEU A 20 -5.794 0.939 4.143 1.00 0.00 N ATOM 270 CA LEU A 20 -5.267 1.935 5.129 1.00 0.00 C ATOM 271 C LEU A 20 -4.064 2.684 4.542 1.00 0.00 C ATOM 272 O LEU A 20 -3.723 3.764 4.985 1.00 0.00 O ATOM 273 CB LEU A 20 -4.844 1.212 6.411 1.00 0.00 C ATOM 274 CG LEU A 20 -3.832 0.106 6.077 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.699 0.117 7.107 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.532 -1.258 6.108 1.00 0.00 C ATOM 0 H LEU A 20 -5.812 -0.025 4.475 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.053 2.655 5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.403 1.922 7.111 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.717 0.782 6.902 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.422 0.283 5.083 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.982 -0.669 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.197 1.085 7.086 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.110 -0.057 8.102 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.813 -2.042 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.944 -1.433 7.102 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.337 -1.270 5.374 1.00 0.00 H new ATOM 288 N THR A 21 -3.427 2.121 3.549 1.00 0.00 N ATOM 289 CA THR A 21 -2.252 2.792 2.924 1.00 0.00 C ATOM 290 C THR A 21 -2.490 2.883 1.410 1.00 0.00 C ATOM 291 O THR A 21 -2.182 1.954 0.693 1.00 0.00 O ATOM 292 CB THR A 21 -0.992 1.958 3.185 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.293 0.576 3.019 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.498 2.210 4.610 1.00 0.00 C ATOM 0 H THR A 21 -3.673 1.219 3.142 1.00 0.00 H new ATOM 0 HA THR A 21 -2.122 3.788 3.347 1.00 0.00 H new ATOM 0 HB THR A 21 -0.214 2.245 2.478 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.487 0.044 3.184 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.398 1.617 4.795 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.264 3.268 4.732 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.275 1.925 5.320 1.00 0.00 H new ATOM 302 N PRO A 22 -3.047 3.986 0.955 1.00 0.00 N ATOM 303 CA PRO A 22 -3.354 4.208 -0.487 1.00 0.00 C ATOM 304 C PRO A 22 -2.164 4.829 -1.228 1.00 0.00 C ATOM 305 O PRO A 22 -2.291 5.237 -2.369 1.00 0.00 O ATOM 306 CB PRO A 22 -4.533 5.170 -0.439 1.00 0.00 C ATOM 307 CG PRO A 22 -4.463 5.910 0.889 1.00 0.00 C ATOM 308 CD PRO A 22 -3.456 5.176 1.779 1.00 0.00 C ATOM 0 HA PRO A 22 -3.570 3.284 -1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.490 5.872 -1.272 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.475 4.628 -0.527 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.154 6.944 0.735 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.444 5.937 1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.601 5.808 2.021 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.905 4.872 2.725 1.00 0.00 H new ATOM 316 N VAL A 23 -1.010 4.902 -0.604 1.00 0.00 N ATOM 317 CA VAL A 23 0.172 5.495 -1.299 1.00 0.00 C ATOM 318 C VAL A 23 1.370 4.557 -1.185 1.00 0.00 C ATOM 319 O VAL A 23 1.500 3.800 -0.244 1.00 0.00 O ATOM 320 CB VAL A 23 0.523 6.842 -0.663 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.656 7.507 -1.448 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.704 7.748 -0.687 1.00 0.00 C ATOM 0 H VAL A 23 -0.839 4.579 0.348 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.074 5.640 -2.351 1.00 0.00 H new ATOM 0 HB VAL A 23 0.843 6.680 0.366 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.902 8.465 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.535 6.863 -1.435 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.339 7.667 -2.479 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.456 8.708 -0.234 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.021 7.904 -1.718 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.513 7.280 -0.126 1.00 0.00 H new ATOM 332 N CYS A 24 2.245 4.619 -2.148 1.00 0.00 N ATOM 333 CA CYS A 24 3.454 3.759 -2.133 1.00 0.00 C ATOM 334 C CYS A 24 4.647 4.612 -2.567 1.00 0.00 C ATOM 335 O CYS A 24 4.965 4.699 -3.739 1.00 0.00 O ATOM 336 CB CYS A 24 3.245 2.593 -3.103 1.00 0.00 C ATOM 337 SG CYS A 24 4.725 1.549 -3.170 1.00 0.00 S ATOM 0 H CYS A 24 2.170 5.238 -2.955 1.00 0.00 H new ATOM 0 HA CYS A 24 3.638 3.356 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.388 1.999 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.018 2.976 -4.098 1.00 0.00 H new ATOM 342 N LYS A 25 5.301 5.246 -1.628 1.00 0.00 N ATOM 343 CA LYS A 25 6.472 6.103 -1.983 1.00 0.00 C ATOM 344 C LYS A 25 7.745 5.483 -1.437 1.00 0.00 C ATOM 345 O LYS A 25 7.773 4.928 -0.359 1.00 0.00 O ATOM 346 CB LYS A 25 6.301 7.502 -1.402 1.00 0.00 C ATOM 347 CG LYS A 25 7.431 8.425 -1.882 1.00 0.00 C ATOM 348 CD LYS A 25 6.900 9.384 -2.950 1.00 0.00 C ATOM 349 CE LYS A 25 5.899 10.351 -2.315 1.00 0.00 C ATOM 350 NZ LYS A 25 5.762 11.560 -3.177 1.00 0.00 N ATOM 0 H LYS A 25 5.076 5.208 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 25 6.535 6.175 -3.069 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.337 7.912 -1.702 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.301 7.453 -0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.833 8.990 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.250 7.831 -2.288 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.724 9.939 -3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.421 8.823 -3.752 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.931 9.864 -2.197 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.236 10.638 -1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.082 12.218 -2.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.686 12.028 -3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.422 11.278 -4.119 1.00 0.00 H new ATOM 364 N ARG A 26 8.797 5.589 -2.187 1.00 0.00 N ATOM 365 CA ARG A 26 10.107 5.014 -1.760 1.00 0.00 C ATOM 366 C ARG A 26 9.952 3.506 -1.527 1.00 0.00 C ATOM 367 O ARG A 26 10.643 2.921 -0.714 1.00 0.00 O ATOM 368 CB ARG A 26 10.564 5.689 -0.466 1.00 0.00 C ATOM 369 CG ARG A 26 12.088 5.612 -0.362 1.00 0.00 C ATOM 370 CD ARG A 26 12.584 6.551 0.744 1.00 0.00 C ATOM 371 NE ARG A 26 12.961 5.746 1.948 1.00 0.00 N ATOM 372 CZ ARG A 26 14.037 4.984 1.956 1.00 0.00 C ATOM 373 NH1 ARG A 26 14.824 4.894 0.908 1.00 0.00 N ATOM 374 NH2 ARG A 26 14.326 4.303 3.031 1.00 0.00 N ATOM 0 H ARG A 26 8.811 6.056 -3.094 1.00 0.00 H new ATOM 0 HA ARG A 26 10.850 5.185 -2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.240 6.730 -0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.105 5.200 0.393 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.395 4.589 -0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.541 5.887 -1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.442 7.123 0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.806 7.269 1.002 1.00 0.00 H new ATOM 0 HE ARG A 26 12.373 5.788 2.780 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.609 5.421 0.062 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.650 4.297 0.941 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.723 4.364 3.851 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.155 3.709 3.051 1.00 0.00 H new ATOM 388 N GLY A 27 9.040 2.878 -2.231 1.00 0.00 N ATOM 389 CA GLY A 27 8.824 1.412 -2.054 1.00 0.00 C ATOM 390 C GLY A 27 8.323 1.145 -0.634 1.00 0.00 C ATOM 391 O GLY A 27 8.618 0.124 -0.043 1.00 0.00 O ATOM 0 H GLY A 27 8.435 3.322 -2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.099 1.049 -2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.753 0.871 -2.232 1.00 0.00 H new ATOM 395 N SER A 28 7.564 2.061 -0.087 1.00 0.00 N ATOM 396 CA SER A 28 7.038 1.884 1.292 1.00 0.00 C ATOM 397 C SER A 28 5.601 2.395 1.346 1.00 0.00 C ATOM 398 O SER A 28 5.318 3.529 0.998 1.00 0.00 O ATOM 399 CB SER A 28 7.901 2.675 2.276 1.00 0.00 C ATOM 400 OG SER A 28 9.153 2.022 2.433 1.00 0.00 O ATOM 0 H SER A 28 7.287 2.929 -0.544 1.00 0.00 H new ATOM 0 HA SER A 28 7.063 0.828 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.051 3.691 1.911 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.396 2.754 3.239 1.00 0.00 H new ATOM 0 HG SER A 28 9.709 2.528 3.062 1.00 0.00 H new ATOM 406 N CYS A 29 4.695 1.560 1.769 1.00 0.00 N ATOM 407 CA CYS A 29 3.263 1.968 1.845 1.00 0.00 C ATOM 408 C CYS A 29 3.086 3.059 2.901 1.00 0.00 C ATOM 409 O CYS A 29 3.728 3.050 3.935 1.00 0.00 O ATOM 410 CB CYS A 29 2.413 0.757 2.230 1.00 0.00 C ATOM 411 SG CYS A 29 2.366 -0.404 0.847 1.00 0.00 S ATOM 0 H CYS A 29 4.886 0.604 2.068 1.00 0.00 H new ATOM 0 HA CYS A 29 2.949 2.351 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.829 0.272 3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.403 1.075 2.488 1.00 0.00 H new ATOM 416 N VAL A 30 2.207 3.992 2.647 1.00 0.00 N ATOM 417 CA VAL A 30 1.959 5.086 3.626 1.00 0.00 C ATOM 418 C VAL A 30 0.509 5.559 3.498 1.00 0.00 C ATOM 419 O VAL A 30 -0.150 5.320 2.496 1.00 0.00 O ATOM 420 CB VAL A 30 2.911 6.255 3.357 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.349 5.818 3.637 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.791 6.698 1.897 1.00 0.00 C ATOM 0 H VAL A 30 1.647 4.042 1.796 1.00 0.00 H new ATOM 0 HA VAL A 30 2.134 4.714 4.636 1.00 0.00 H new ATOM 0 HB VAL A 30 2.647 7.088 4.009 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.026 6.650 3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.439 5.509 4.678 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.608 4.982 2.987 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.471 7.530 1.712 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.049 5.866 1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.767 7.014 1.696 1.00 0.00 H new ATOM 432 N SER A 31 0.009 6.222 4.511 1.00 0.00 N ATOM 433 CA SER A 31 -1.397 6.715 4.476 1.00 0.00 C ATOM 434 C SER A 31 -1.426 8.151 3.939 1.00 0.00 C ATOM 435 O SER A 31 -2.069 9.021 4.497 1.00 0.00 O ATOM 436 CB SER A 31 -1.979 6.682 5.891 1.00 0.00 C ATOM 437 OG SER A 31 -1.140 7.430 6.760 1.00 0.00 O ATOM 0 H SER A 31 0.520 6.443 5.365 1.00 0.00 H new ATOM 0 HA SER A 31 -1.992 6.077 3.823 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.987 7.098 5.892 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.059 5.653 6.240 1.00 0.00 H new ATOM 0 HG SER A 31 -1.510 7.413 7.667 1.00 0.00 H new ATOM 443 N SER A 32 -0.733 8.403 2.856 1.00 0.00 N ATOM 444 CA SER A 32 -0.712 9.778 2.268 1.00 0.00 C ATOM 445 C SER A 32 -0.133 10.764 3.286 1.00 0.00 C ATOM 446 O SER A 32 -0.210 11.956 3.038 1.00 0.00 O ATOM 447 CB SER A 32 -2.135 10.204 1.898 1.00 0.00 C ATOM 448 OG SER A 32 -2.080 11.361 1.074 1.00 0.00 O ATOM 449 OXT SER A 32 0.378 10.310 4.297 1.00 0.00 O ATOM 0 H SER A 32 -0.178 7.712 2.352 1.00 0.00 H new ATOM 0 HA SER A 32 -0.091 9.775 1.372 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.645 9.395 1.375 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.710 10.413 2.800 1.00 0.00 H new ATOM 0 HG SER A 32 -1.436 11.998 1.448 1.00 0.00 H new