USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -100:sc= 0.811 USER MOD Single : A 18 CYS SG : rot -14:sc= 0.00648 USER MOD Single : A 23 ASN : amide:sc= -0.856 K(o=-0.86,f=-3.6) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 7 -2.948 -6.522 -6.448 1.00 0.00 N ATOM 109 CA LYS A 7 -4.383 -6.287 -6.313 1.00 0.00 C ATOM 110 C LYS A 7 -4.868 -6.811 -4.958 1.00 0.00 C ATOM 111 O LYS A 7 -4.355 -7.818 -4.458 1.00 0.00 O ATOM 112 CB LYS A 7 -5.159 -6.941 -7.475 1.00 0.00 C ATOM 113 CG LYS A 7 -5.624 -8.375 -7.225 1.00 0.00 C ATOM 114 CD LYS A 7 -4.465 -9.345 -7.048 1.00 0.00 C ATOM 115 CE LYS A 7 -4.954 -10.693 -6.543 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.832 -11.557 -6.085 1.00 0.00 N ATOM 0 HA LYS A 7 -4.572 -5.214 -6.358 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.032 -6.327 -7.698 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.527 -6.931 -8.363 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.252 -8.399 -6.334 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.243 -8.703 -8.060 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.947 -9.475 -7.998 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.743 -8.930 -6.345 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.653 -10.540 -5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.502 -11.201 -7.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.209 -12.466 -5.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.178 -11.725 -6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.324 -11.085 -5.310 1.00 0.00 H new ATOM 130 N CYS A 8 -5.829 -6.129 -4.358 1.00 0.00 N ATOM 131 CA CYS A 8 -6.338 -6.539 -3.060 1.00 0.00 C ATOM 132 C CYS A 8 -7.796 -6.143 -2.866 1.00 0.00 C ATOM 133 O CYS A 8 -8.229 -5.074 -3.287 1.00 0.00 O ATOM 134 CB CYS A 8 -5.481 -5.935 -1.935 1.00 0.00 C ATOM 135 SG CYS A 8 -5.273 -4.122 -2.023 1.00 0.00 S ATOM 0 H CYS A 8 -6.270 -5.295 -4.745 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.280 -7.627 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.933 -6.189 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.496 -6.402 -1.957 1.00 0.00 H new ATOM 140 N ARG A 9 -8.534 -7.010 -2.189 1.00 0.00 N ATOM 141 CA ARG A 9 -9.933 -6.761 -1.871 1.00 0.00 C ATOM 142 C ARG A 9 -10.028 -6.544 -0.368 1.00 0.00 C ATOM 143 O ARG A 9 -11.096 -6.295 0.188 1.00 0.00 O ATOM 144 CB ARG A 9 -10.848 -7.919 -2.317 1.00 0.00 C ATOM 145 CG ARG A 9 -10.533 -9.263 -1.670 1.00 0.00 C ATOM 146 CD ARG A 9 -9.378 -9.962 -2.370 1.00 0.00 C ATOM 147 NE ARG A 9 -8.755 -10.983 -1.529 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.252 -12.193 -1.294 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.386 -12.585 -1.870 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.596 -13.014 -0.484 1.00 0.00 N ATOM 0 H ARG A 9 -8.182 -7.903 -1.845 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.277 -5.880 -2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.881 -7.655 -2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.775 -8.026 -3.399 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.286 -9.113 -0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.417 -9.899 -1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.739 -10.423 -3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.629 -9.224 -2.656 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.867 -10.747 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.883 -11.954 -2.499 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.758 -13.516 -1.682 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.723 -12.713 -0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.965 -13.946 -0.294 1.00 0.00 H new ATOM 164 N ARG A 10 -8.864 -6.645 0.266 1.00 0.00 N ATOM 165 CA ARG A 10 -8.705 -6.466 1.699 1.00 0.00 C ATOM 166 C ARG A 10 -7.227 -6.343 2.022 1.00 0.00 C ATOM 167 O ARG A 10 -6.381 -6.826 1.274 1.00 0.00 O ATOM 168 CB ARG A 10 -9.323 -7.617 2.495 1.00 0.00 C ATOM 169 CG ARG A 10 -9.048 -8.998 1.919 1.00 0.00 C ATOM 170 CD ARG A 10 -9.749 -10.084 2.720 1.00 0.00 C ATOM 171 NE ARG A 10 -9.180 -10.237 4.060 1.00 0.00 N ATOM 172 CZ ARG A 10 -9.701 -11.012 5.011 1.00 0.00 C ATOM 173 NH1 ARG A 10 -10.841 -11.661 4.798 1.00 0.00 N ATOM 174 NH2 ARG A 10 -9.080 -11.126 6.181 1.00 0.00 N ATOM 0 H ARG A 10 -7.990 -6.858 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.232 -5.557 1.989 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.944 -7.581 3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.401 -7.467 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.383 -9.035 0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.974 -9.184 1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.809 -9.845 2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.676 -11.031 2.186 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.330 -9.717 4.280 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.322 -11.567 3.903 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.235 -12.253 5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.209 -10.622 6.347 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.474 -11.718 6.912 1.00 0.00 H new ATOM 188 N ASP A 11 -6.932 -5.678 3.121 1.00 0.00 N ATOM 189 CA ASP A 11 -5.548 -5.450 3.553 1.00 0.00 C ATOM 190 C ASP A 11 -4.762 -6.747 3.696 1.00 0.00 C ATOM 191 O ASP A 11 -3.563 -6.775 3.448 1.00 0.00 O ATOM 192 CB ASP A 11 -5.526 -4.691 4.877 1.00 0.00 C ATOM 193 CG ASP A 11 -6.071 -3.289 4.737 1.00 0.00 C ATOM 194 OD1 ASP A 11 -5.450 -2.482 4.014 1.00 0.00 O ATOM 195 OD2 ASP A 11 -7.133 -3.011 5.326 1.00 0.00 O ATOM 0 H ASP A 11 -7.634 -5.278 3.744 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.067 -4.856 2.776 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.113 -5.236 5.616 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.503 -4.646 5.252 1.00 0.00 H new ATOM 200 N SER A 12 -5.442 -7.810 4.109 1.00 0.00 N ATOM 201 CA SER A 12 -4.813 -9.116 4.309 1.00 0.00 C ATOM 202 C SER A 12 -4.087 -9.624 3.058 1.00 0.00 C ATOM 203 O SER A 12 -3.149 -10.411 3.162 1.00 0.00 O ATOM 204 CB SER A 12 -5.871 -10.128 4.741 1.00 0.00 C ATOM 205 OG SER A 12 -6.708 -9.582 5.752 1.00 0.00 O ATOM 0 H SER A 12 -6.441 -7.795 4.315 1.00 0.00 H new ATOM 0 HA SER A 12 -4.059 -8.998 5.087 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.474 -10.420 3.881 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.387 -11.031 5.112 1.00 0.00 H new ATOM 0 HG SER A 12 -6.420 -9.912 6.629 1.00 0.00 H new ATOM 211 N ASP A 13 -4.532 -9.183 1.886 1.00 0.00 N ATOM 212 CA ASP A 13 -3.930 -9.601 0.619 1.00 0.00 C ATOM 213 C ASP A 13 -2.525 -9.028 0.454 1.00 0.00 C ATOM 214 O ASP A 13 -1.770 -9.451 -0.424 1.00 0.00 O ATOM 215 CB ASP A 13 -4.786 -9.127 -0.553 1.00 0.00 C ATOM 216 CG ASP A 13 -6.225 -9.585 -0.477 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.498 -10.693 0.035 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.100 -8.845 -0.963 1.00 0.00 O ATOM 0 H ASP A 13 -5.311 -8.533 1.784 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.872 -10.689 0.630 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.762 -8.038 -0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.347 -9.489 -1.483 1.00 0.00 H new ATOM 223 N CYS A 14 -2.189 -8.048 1.278 1.00 0.00 N ATOM 224 CA CYS A 14 -0.892 -7.400 1.200 1.00 0.00 C ATOM 225 C CYS A 14 -0.196 -7.463 2.563 1.00 0.00 C ATOM 226 O CYS A 14 -0.860 -7.503 3.598 1.00 0.00 O ATOM 227 CB CYS A 14 -1.082 -5.946 0.745 1.00 0.00 C ATOM 228 SG CYS A 14 0.294 -5.281 -0.250 1.00 0.00 S ATOM 0 H CYS A 14 -2.799 -7.684 2.010 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.262 -7.915 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.001 -5.878 0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.215 -5.317 1.625 1.00 0.00 H new ATOM 233 N PRO A 15 1.150 -7.492 2.590 1.00 0.00 N ATOM 234 CA PRO A 15 1.918 -7.563 3.840 1.00 0.00 C ATOM 235 C PRO A 15 1.648 -6.384 4.774 1.00 0.00 C ATOM 236 O PRO A 15 1.200 -5.322 4.346 1.00 0.00 O ATOM 237 CB PRO A 15 3.379 -7.554 3.377 1.00 0.00 C ATOM 238 CG PRO A 15 3.334 -6.993 2.002 1.00 0.00 C ATOM 239 CD PRO A 15 2.035 -7.469 1.419 1.00 0.00 C ATOM 0 HA PRO A 15 1.647 -8.446 4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.999 -6.944 4.034 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.802 -8.558 3.381 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.381 -5.904 2.020 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.181 -7.338 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.667 -6.795 0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.132 -8.455 0.964 1.00 0.00 H new ATOM 247 N GLY A 16 1.927 -6.603 6.054 1.00 0.00 N ATOM 248 CA GLY A 16 1.712 -5.590 7.082 1.00 0.00 C ATOM 249 C GLY A 16 2.439 -4.281 6.825 1.00 0.00 C ATOM 250 O GLY A 16 2.031 -3.235 7.323 1.00 0.00 O ATOM 0 H GLY A 16 2.306 -7.482 6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.643 -5.390 7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.034 -5.989 8.044 1.00 0.00 H new ATOM 254 N ALA A 17 3.518 -4.329 6.053 1.00 0.00 N ATOM 255 CA ALA A 17 4.288 -3.128 5.743 1.00 0.00 C ATOM 256 C ALA A 17 3.628 -2.323 4.622 1.00 0.00 C ATOM 257 O ALA A 17 4.266 -1.476 3.989 1.00 0.00 O ATOM 258 CB ALA A 17 5.713 -3.501 5.362 1.00 0.00 C ATOM 0 H ALA A 17 3.880 -5.184 5.630 1.00 0.00 H new ATOM 0 HA ALA A 17 4.314 -2.502 6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.277 -2.597 5.133 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.187 -4.024 6.193 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.697 -4.150 4.487 1.00 0.00 H new ATOM 264 N CYS A 18 2.350 -2.592 4.385 1.00 0.00 N ATOM 265 CA CYS A 18 1.583 -1.911 3.355 1.00 0.00 C ATOM 266 C CYS A 18 0.104 -1.935 3.722 1.00 0.00 C ATOM 267 O CYS A 18 -0.289 -2.575 4.695 1.00 0.00 O ATOM 268 CB CYS A 18 1.772 -2.588 1.991 1.00 0.00 C ATOM 269 SG CYS A 18 3.495 -2.901 1.531 1.00 0.00 S ATOM 0 H CYS A 18 1.817 -3.290 4.904 1.00 0.00 H new ATOM 0 HA CYS A 18 1.938 -0.883 3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.233 -3.536 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.314 -1.963 1.224 1.00 0.00 H new ATOM 0 HG CYS A 18 4.283 -2.233 2.320 1.00 0.00 H new ATOM 275 N ILE A 19 -0.704 -1.253 2.927 1.00 0.00 N ATOM 276 CA ILE A 19 -2.150 -1.200 3.141 1.00 0.00 C ATOM 277 C ILE A 19 -2.865 -1.266 1.799 1.00 0.00 C ATOM 278 O ILE A 19 -2.290 -0.903 0.772 1.00 0.00 O ATOM 279 CB ILE A 19 -2.625 0.075 3.899 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.277 1.364 3.131 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.053 0.113 5.311 1.00 0.00 C ATOM 282 CD1 ILE A 19 -0.835 1.811 3.262 1.00 0.00 C ATOM 0 H ILE A 19 -0.383 -0.721 2.118 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.398 -2.056 3.768 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.711 0.023 3.969 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.502 1.213 2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.925 2.167 3.483 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.399 1.013 5.820 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.386 -0.766 5.862 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.964 0.120 5.262 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.684 2.725 2.688 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.606 1.999 4.311 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.176 1.031 2.881 1.00 0.00 H new ATOM 294 N CYS A 20 -4.102 -1.731 1.798 1.00 0.00 N ATOM 295 CA CYS A 20 -4.867 -1.838 0.566 1.00 0.00 C ATOM 296 C CYS A 20 -5.494 -0.489 0.211 1.00 0.00 C ATOM 297 O CYS A 20 -6.151 0.141 1.038 1.00 0.00 O ATOM 298 CB CYS A 20 -5.947 -2.918 0.704 1.00 0.00 C ATOM 299 SG CYS A 20 -6.768 -3.372 -0.863 1.00 0.00 S ATOM 0 H CYS A 20 -4.598 -2.040 2.634 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.194 -2.126 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.496 -3.812 1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.703 -2.570 1.408 1.00 0.00 H new ATOM 304 N ARG A 21 -5.279 -0.044 -1.020 1.00 0.00 N ATOM 305 CA ARG A 21 -5.824 1.230 -1.477 1.00 0.00 C ATOM 306 C ARG A 21 -7.289 1.080 -1.866 1.00 0.00 C ATOM 307 O ARG A 21 -7.806 -0.029 -1.973 1.00 0.00 O ATOM 308 CB ARG A 21 -5.051 1.772 -2.680 1.00 0.00 C ATOM 309 CG ARG A 21 -3.558 1.955 -2.450 1.00 0.00 C ATOM 310 CD ARG A 21 -3.273 3.048 -1.435 1.00 0.00 C ATOM 311 NE ARG A 21 -1.931 3.604 -1.602 1.00 0.00 N ATOM 312 CZ ARG A 21 -1.421 4.571 -0.838 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.114 5.051 0.184 1.00 0.00 N ATOM 314 NH2 ARG A 21 -0.210 5.053 -1.095 1.00 0.00 N ATOM 0 H ARG A 21 -4.732 -0.545 -1.720 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.730 1.932 -0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.194 1.094 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.480 2.732 -2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.126 1.016 -2.104 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.072 2.200 -3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.012 3.843 -1.539 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.377 2.645 -0.427 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.348 3.229 -2.350 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.042 4.681 0.390 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.720 5.791 0.765 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.331 4.684 -1.877 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.179 5.793 -0.510 1.00 0.00 H new ATOM 328 N GLY A 22 -7.938 2.212 -2.099 1.00 0.00 N ATOM 329 CA GLY A 22 -9.337 2.214 -2.490 1.00 0.00 C ATOM 330 C GLY A 22 -9.559 1.624 -3.870 1.00 0.00 C ATOM 331 O GLY A 22 -10.637 1.122 -4.170 1.00 0.00 O ATOM 0 H GLY A 22 -7.518 3.138 -2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.915 1.648 -1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.714 3.237 -2.471 1.00 0.00 H new ATOM 335 N ASN A 23 -8.531 1.691 -4.709 1.00 0.00 N ATOM 336 CA ASN A 23 -8.612 1.159 -6.068 1.00 0.00 C ATOM 337 C ASN A 23 -8.389 -0.351 -6.096 1.00 0.00 C ATOM 338 O ASN A 23 -8.446 -0.972 -7.156 1.00 0.00 O ATOM 339 CB ASN A 23 -7.606 1.858 -6.995 1.00 0.00 C ATOM 340 CG ASN A 23 -6.229 2.023 -6.373 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.666 1.091 -5.808 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.675 3.222 -6.483 1.00 0.00 N ATOM 0 H ASN A 23 -7.631 2.108 -4.473 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.620 1.359 -6.431 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.514 1.285 -7.918 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.994 2.840 -7.267 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.749 3.394 -6.091 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.174 3.973 -6.960 1.00 0.00 H new ATOM 349 N GLY A 24 -8.155 -0.936 -4.929 1.00 0.00 N ATOM 350 CA GLY A 24 -7.948 -2.368 -4.842 1.00 0.00 C ATOM 351 C GLY A 24 -6.532 -2.794 -5.183 1.00 0.00 C ATOM 352 O GLY A 24 -6.324 -3.837 -5.805 1.00 0.00 O ATOM 0 H GLY A 24 -8.105 -0.442 -4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.187 -2.701 -3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.643 -2.870 -5.516 1.00 0.00 H new ATOM 356 N TYR A 25 -5.555 -2.006 -4.752 1.00 0.00 N ATOM 357 CA TYR A 25 -4.149 -2.322 -4.988 1.00 0.00 C ATOM 358 C TYR A 25 -3.327 -1.973 -3.760 1.00 0.00 C ATOM 359 O TYR A 25 -3.742 -1.169 -2.933 1.00 0.00 O ATOM 360 CB TYR A 25 -3.571 -1.588 -6.201 1.00 0.00 C ATOM 361 CG TYR A 25 -4.194 -1.976 -7.525 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.357 -1.367 -7.979 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.618 -2.961 -8.316 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.928 -1.728 -9.183 1.00 0.00 C ATOM 365 CE2 TYR A 25 -4.182 -3.328 -9.523 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.336 -2.709 -9.951 1.00 0.00 C ATOM 367 OH TYR A 25 -5.904 -3.071 -11.151 1.00 0.00 O ATOM 0 H TYR A 25 -5.710 -1.140 -4.235 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.098 -3.391 -5.194 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.697 -0.515 -6.055 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.499 -1.779 -6.248 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.822 -0.598 -7.380 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.714 -3.449 -7.982 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.833 -1.245 -9.522 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.721 -4.095 -10.127 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.364 -3.774 -11.569 1.00 0.00 H new ATOM 377 N CYS A 26 -2.174 -2.596 -3.648 1.00 0.00 N ATOM 378 CA CYS A 26 -1.283 -2.382 -2.516 1.00 0.00 C ATOM 379 C CYS A 26 -0.731 -0.963 -2.464 1.00 0.00 C ATOM 380 O CYS A 26 -0.365 -0.375 -3.482 1.00 0.00 O ATOM 381 CB CYS A 26 -0.108 -3.360 -2.560 1.00 0.00 C ATOM 382 SG CYS A 26 -0.512 -5.076 -2.105 1.00 0.00 S ATOM 0 H CYS A 26 -1.824 -3.264 -4.334 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.884 -2.550 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.310 -3.356 -3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.672 -2.997 -1.890 1.00 0.00 H new ATOM 387 N GLY A 27 -0.651 -0.438 -1.255 1.00 0.00 N ATOM 388 CA GLY A 27 -0.117 0.881 -1.032 1.00 0.00 C ATOM 389 C GLY A 27 0.969 0.829 0.016 1.00 0.00 C ATOM 390 O GLY A 27 0.814 0.142 1.025 1.00 0.00 O ATOM 0 H GLY A 27 -0.955 -0.917 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.284 1.282 -1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.912 1.554 -0.711 1.00 0.00 H new ATOM 394 N SER A 28 2.071 1.521 -0.231 1.00 0.00 N ATOM 395 CA SER A 28 3.201 1.531 0.691 1.00 0.00 C ATOM 396 C SER A 28 2.780 2.025 2.074 1.00 0.00 C ATOM 397 O SER A 28 2.086 3.033 2.190 1.00 0.00 O ATOM 398 CB SER A 28 4.316 2.421 0.131 1.00 0.00 C ATOM 399 OG SER A 28 5.481 2.367 0.936 1.00 0.00 O ATOM 0 H SER A 28 2.209 2.087 -1.068 1.00 0.00 H new ATOM 0 HA SER A 28 3.568 0.510 0.796 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.559 2.105 -0.884 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.964 3.451 0.069 1.00 0.00 H new ATOM 0 HG SER A 28 6.172 2.944 0.550 1.00 0.00 H new