USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 Set 1.1: A 24 CYS SG : rot -87:sc= -27.3! USER MOD Set 1.2: A 28 CYS SG : rot 122:sc= 0.609! USER MOD Set 1.3: A 36 CYS SG : rot -173:sc= -21.1! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -5.86 K(o=-5.9,f=-11!) USER MOD Single : A 35 TYR OH : rot -4:sc= 0.439 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.180 -9.487 -2.960 1.00 14.21 N ATOM 125 CA ASP A 10 0.705 -10.586 -2.594 1.00 32.33 C ATOM 126 C ASP A 10 0.738 -10.776 -1.080 1.00 64.04 C ATOM 127 O ASP A 10 1.675 -10.339 -0.410 1.00 32.22 O ATOM 128 CB ASP A 10 2.118 -10.328 -3.119 1.00 72.43 C ATOM 129 CG ASP A 10 3.016 -11.542 -2.984 1.00 3.01 C ATOM 130 OD1 ASP A 10 3.022 -12.157 -1.898 1.00 32.35 O ATOM 131 OD2 ASP A 10 3.715 -11.876 -3.964 1.00 52.21 O ATOM 0 HA ASP A 10 0.318 -11.498 -3.048 1.00 32.33 H new ATOM 0 HB2 ASP A 10 2.065 -10.034 -4.167 1.00 72.43 H new ATOM 0 HB3 ASP A 10 2.558 -9.492 -2.575 1.00 72.43 H new ATOM 136 N LEU A 11 -0.289 -11.429 -0.548 1.00 40.23 N ATOM 137 CA LEU A 11 -0.378 -11.676 0.887 1.00 51.33 C ATOM 138 C LEU A 11 -0.673 -13.145 1.169 1.00 24.51 C ATOM 139 O LEU A 11 0.202 -13.891 1.608 1.00 32.05 O ATOM 140 CB LEU A 11 -1.465 -10.797 1.509 1.00 71.33 C ATOM 141 CG LEU A 11 -1.542 -10.805 3.036 1.00 61.01 C ATOM 142 CD1 LEU A 11 -2.243 -12.061 3.529 1.00 61.42 C ATOM 143 CD2 LEU A 11 -0.150 -10.697 3.640 1.00 3.15 C ATOM 0 H LEU A 11 -1.072 -11.797 -1.089 1.00 40.23 H new ATOM 0 HA LEU A 11 0.584 -11.425 1.334 1.00 51.33 H new ATOM 0 HB2 LEU A 11 -1.307 -9.770 1.178 1.00 71.33 H new ATOM 0 HB3 LEU A 11 -2.430 -11.114 1.115 1.00 71.33 H new ATOM 0 HG LEU A 11 -2.124 -9.940 3.356 1.00 61.01 H new ATOM 0 HD11 LEU A 11 -2.288 -12.049 4.618 1.00 61.42 H new ATOM 0 HD12 LEU A 11 -3.254 -12.096 3.124 1.00 61.42 H new ATOM 0 HD13 LEU A 11 -1.690 -12.940 3.199 1.00 61.42 H new ATOM 0 HD21 LEU A 11 -0.224 -10.704 4.727 1.00 3.15 H new ATOM 0 HD22 LEU A 11 0.456 -11.542 3.312 1.00 3.15 H new ATOM 0 HD23 LEU A 11 0.317 -9.768 3.314 1.00 3.15 H new ATOM 155 N GLY A 12 -1.911 -13.556 0.911 1.00 2.03 N ATOM 156 CA GLY A 12 -2.298 -14.935 1.142 1.00 71.42 C ATOM 157 C GLY A 12 -2.049 -15.817 -0.066 1.00 30.01 C ATOM 158 O GLY A 12 -0.964 -15.794 -0.649 1.00 15.41 O ATOM 0 H GLY A 12 -2.653 -12.958 0.546 1.00 2.03 H new ATOM 0 HA2 GLY A 12 -1.743 -15.327 1.995 1.00 71.42 H new ATOM 0 HA3 GLY A 12 -3.355 -14.973 1.404 1.00 71.42 H new ATOM 162 N THR A 13 -3.055 -16.600 -0.443 1.00 54.42 N ATOM 163 CA THR A 13 -2.940 -17.495 -1.587 1.00 61.12 C ATOM 164 C THR A 13 -2.660 -16.718 -2.868 1.00 4.50 C ATOM 165 O THR A 13 -2.219 -17.286 -3.868 1.00 30.11 O ATOM 166 CB THR A 13 -4.219 -18.331 -1.777 1.00 74.44 C ATOM 167 OG1 THR A 13 -5.352 -17.468 -1.926 1.00 44.45 O ATOM 168 CG2 THR A 13 -4.438 -19.263 -0.595 1.00 1.23 C ATOM 0 H THR A 13 -3.959 -16.632 0.028 1.00 54.42 H new ATOM 0 HA THR A 13 -2.104 -18.164 -1.381 1.00 61.12 H new ATOM 0 HB THR A 13 -4.101 -18.934 -2.678 1.00 74.44 H new ATOM 0 HG1 THR A 13 -6.161 -18.008 -2.048 1.00 44.45 H new ATOM 0 HG21 THR A 13 -5.347 -19.843 -0.752 1.00 1.23 H new ATOM 0 HG22 THR A 13 -3.588 -19.939 -0.502 1.00 1.23 H new ATOM 0 HG23 THR A 13 -4.536 -18.676 0.318 1.00 1.23 H new ATOM 176 N LEU A 14 -2.917 -15.415 -2.832 1.00 4.33 N ATOM 177 CA LEU A 14 -2.691 -14.558 -3.991 1.00 1.24 C ATOM 178 C LEU A 14 -1.211 -14.216 -4.135 1.00 14.20 C ATOM 179 O LEU A 14 -0.780 -13.704 -5.169 1.00 5.33 O ATOM 180 CB LEU A 14 -3.513 -13.274 -3.868 1.00 52.20 C ATOM 181 CG LEU A 14 -3.403 -12.292 -5.035 1.00 75.45 C ATOM 182 CD1 LEU A 14 -2.224 -11.354 -4.834 1.00 51.54 C ATOM 183 CD2 LEU A 14 -3.271 -13.043 -6.353 1.00 35.14 C ATOM 0 H LEU A 14 -3.282 -14.929 -2.013 1.00 4.33 H new ATOM 0 HA LEU A 14 -3.008 -15.101 -4.881 1.00 1.24 H new ATOM 0 HB2 LEU A 14 -4.561 -13.548 -3.747 1.00 52.20 H new ATOM 0 HB3 LEU A 14 -3.211 -12.759 -2.956 1.00 52.20 H new ATOM 0 HG LEU A 14 -4.314 -11.695 -5.069 1.00 75.45 H new ATOM 0 HD11 LEU A 14 -2.162 -10.663 -5.674 1.00 51.54 H new ATOM 0 HD12 LEU A 14 -2.360 -10.791 -3.910 1.00 51.54 H new ATOM 0 HD13 LEU A 14 -1.303 -11.935 -4.773 1.00 51.54 H new ATOM 0 HD21 LEU A 14 -3.194 -12.329 -7.173 1.00 35.14 H new ATOM 0 HD22 LEU A 14 -2.377 -13.666 -6.329 1.00 35.14 H new ATOM 0 HD23 LEU A 14 -4.148 -13.673 -6.502 1.00 35.14 H new ATOM 195 N LEU A 15 -0.439 -14.504 -3.094 1.00 3.34 N ATOM 196 CA LEU A 15 0.994 -14.229 -3.105 1.00 10.03 C ATOM 197 C LEU A 15 1.615 -14.629 -4.439 1.00 71.22 C ATOM 198 O LEU A 15 2.547 -13.985 -4.920 1.00 42.22 O ATOM 199 CB LEU A 15 1.685 -14.976 -1.963 1.00 25.20 C ATOM 200 CG LEU A 15 2.072 -16.428 -2.248 1.00 35.12 C ATOM 201 CD1 LEU A 15 3.085 -16.921 -1.227 1.00 45.21 C ATOM 202 CD2 LEU A 15 0.837 -17.318 -2.248 1.00 41.15 C ATOM 0 H LEU A 15 -0.780 -14.928 -2.231 1.00 3.34 H new ATOM 0 HA LEU A 15 1.134 -13.157 -2.967 1.00 10.03 H new ATOM 0 HB2 LEU A 15 2.587 -14.428 -1.690 1.00 25.20 H new ATOM 0 HB3 LEU A 15 1.027 -14.960 -1.094 1.00 25.20 H new ATOM 0 HG LEU A 15 2.530 -16.475 -3.236 1.00 35.12 H new ATOM 0 HD11 LEU A 15 3.348 -17.956 -1.446 1.00 45.21 H new ATOM 0 HD12 LEU A 15 3.980 -16.301 -1.274 1.00 45.21 H new ATOM 0 HD13 LEU A 15 2.654 -16.860 -0.228 1.00 45.21 H new ATOM 0 HD21 LEU A 15 1.131 -18.348 -2.452 1.00 41.15 H new ATOM 0 HD22 LEU A 15 0.351 -17.266 -1.274 1.00 41.15 H new ATOM 0 HD23 LEU A 15 0.144 -16.979 -3.018 1.00 41.15 H new ATOM 214 N PHE A 16 1.090 -15.696 -5.034 1.00 3.42 N ATOM 215 CA PHE A 16 1.592 -16.181 -6.314 1.00 61.20 C ATOM 216 C PHE A 16 0.600 -17.147 -6.956 1.00 25.33 C ATOM 217 O PHE A 16 -0.469 -17.412 -6.406 1.00 41.22 O ATOM 218 CB PHE A 16 2.945 -16.871 -6.127 1.00 41.10 C ATOM 219 CG PHE A 16 4.103 -15.915 -6.072 1.00 74.34 C ATOM 220 CD1 PHE A 16 4.459 -15.174 -7.187 1.00 52.52 C ATOM 221 CD2 PHE A 16 4.834 -15.758 -4.906 1.00 60.32 C ATOM 222 CE1 PHE A 16 5.524 -14.294 -7.140 1.00 30.23 C ATOM 223 CE2 PHE A 16 5.900 -14.880 -4.853 1.00 20.14 C ATOM 224 CZ PHE A 16 6.245 -14.146 -5.971 1.00 33.33 C ATOM 0 H PHE A 16 0.318 -16.240 -4.650 1.00 3.42 H new ATOM 0 HA PHE A 16 1.718 -15.324 -6.975 1.00 61.20 H new ATOM 0 HB2 PHE A 16 2.922 -17.455 -5.207 1.00 41.10 H new ATOM 0 HB3 PHE A 16 3.102 -17.573 -6.946 1.00 41.10 H new ATOM 0 HD1 PHE A 16 3.898 -15.285 -8.103 1.00 52.52 H new ATOM 0 HD2 PHE A 16 4.568 -16.328 -4.028 1.00 60.32 H new ATOM 0 HE1 PHE A 16 5.792 -13.723 -8.016 1.00 30.23 H new ATOM 0 HE2 PHE A 16 6.463 -14.768 -3.938 1.00 20.14 H new ATOM 0 HZ PHE A 16 7.077 -13.458 -5.931 1.00 33.33 H new ATOM 234 N ARG A 17 0.964 -17.670 -8.122 1.00 74.23 N ATOM 235 CA ARG A 17 0.106 -18.605 -8.840 1.00 61.35 C ATOM 236 C ARG A 17 -1.329 -18.090 -8.901 1.00 31.41 C ATOM 237 O ARG A 17 -2.277 -18.871 -8.995 1.00 22.05 O ATOM 238 CB ARG A 17 0.138 -19.979 -8.169 1.00 23.25 C ATOM 239 CG ARG A 17 -0.517 -21.076 -8.993 1.00 5.25 C ATOM 240 CD ARG A 17 -1.438 -21.936 -8.142 1.00 61.54 C ATOM 241 NE ARG A 17 -0.831 -23.221 -7.806 1.00 63.41 N ATOM 242 CZ ARG A 17 -1.250 -23.994 -6.811 1.00 33.43 C ATOM 243 NH1 ARG A 17 -2.274 -23.615 -6.058 1.00 42.32 N ATOM 244 NH2 ARG A 17 -0.646 -25.150 -6.567 1.00 32.33 N ATOM 0 H ARG A 17 1.847 -17.462 -8.589 1.00 74.23 H new ATOM 0 HA ARG A 17 0.484 -18.697 -9.858 1.00 61.35 H new ATOM 0 HB2 ARG A 17 1.174 -20.254 -7.973 1.00 23.25 H new ATOM 0 HB3 ARG A 17 -0.363 -19.914 -7.203 1.00 23.25 H new ATOM 0 HG2 ARG A 17 -1.085 -20.630 -9.809 1.00 5.25 H new ATOM 0 HG3 ARG A 17 0.252 -21.702 -9.445 1.00 5.25 H new ATOM 0 HD2 ARG A 17 -1.688 -21.402 -7.225 1.00 61.54 H new ATOM 0 HD3 ARG A 17 -2.373 -22.105 -8.677 1.00 61.54 H new ATOM 0 HE ARG A 17 -0.042 -23.542 -8.366 1.00 63.41 H new ATOM 0 HH11 ARG A 17 -2.742 -22.728 -6.243 1.00 42.32 H new ATOM 0 HH12 ARG A 17 -2.594 -24.211 -5.294 1.00 42.32 H new ATOM 0 HH21 ARG A 17 0.141 -25.446 -7.144 1.00 32.33 H new ATOM 0 HH22 ARG A 17 -0.969 -25.743 -5.802 1.00 32.33 H new ATOM 258 N CYS A 18 -1.482 -16.771 -8.846 1.00 63.52 N ATOM 259 CA CYS A 18 -2.800 -16.151 -8.894 1.00 32.24 C ATOM 260 C CYS A 18 -3.850 -17.143 -9.387 1.00 13.54 C ATOM 261 O CYS A 18 -3.789 -17.613 -10.523 1.00 33.45 O ATOM 262 CB CYS A 18 -2.776 -14.922 -9.804 1.00 51.12 C ATOM 263 SG CYS A 18 -2.096 -15.239 -11.464 1.00 73.52 S ATOM 0 H CYS A 18 -0.708 -16.111 -8.768 1.00 63.52 H new ATOM 0 HA CYS A 18 -3.065 -15.841 -7.883 1.00 32.24 H new ATOM 0 HB2 CYS A 18 -3.791 -14.539 -9.906 1.00 51.12 H new ATOM 0 HB3 CYS A 18 -2.187 -14.140 -9.325 1.00 51.12 H new ATOM 268 N ARG A 19 -4.813 -17.454 -8.525 1.00 25.34 N ATOM 269 CA ARG A 19 -5.875 -18.390 -8.871 1.00 55.25 C ATOM 270 C ARG A 19 -6.752 -17.827 -9.986 1.00 73.44 C ATOM 271 O ARG A 19 -7.432 -18.574 -10.692 1.00 4.43 O ATOM 272 CB ARG A 19 -6.732 -18.701 -7.642 1.00 43.44 C ATOM 273 CG ARG A 19 -6.193 -18.096 -6.356 1.00 64.51 C ATOM 274 CD ARG A 19 -4.871 -18.731 -5.953 1.00 62.45 C ATOM 275 NE ARG A 19 -4.585 -19.937 -6.726 1.00 61.14 N ATOM 276 CZ ARG A 19 -4.987 -21.152 -6.369 1.00 52.32 C ATOM 277 NH1 ARG A 19 -5.689 -21.321 -5.257 1.00 54.33 N ATOM 278 NH2 ARG A 19 -4.688 -22.200 -7.125 1.00 63.22 N ATOM 0 H ARG A 19 -4.879 -17.071 -7.582 1.00 25.34 H new ATOM 0 HA ARG A 19 -5.412 -19.311 -9.225 1.00 55.25 H new ATOM 0 HB2 ARG A 19 -7.743 -18.332 -7.812 1.00 43.44 H new ATOM 0 HB3 ARG A 19 -6.803 -19.782 -7.523 1.00 43.44 H new ATOM 0 HG2 ARG A 19 -6.057 -17.022 -6.487 1.00 64.51 H new ATOM 0 HG3 ARG A 19 -6.921 -18.230 -5.556 1.00 64.51 H new ATOM 0 HD2 ARG A 19 -4.065 -18.011 -6.094 1.00 62.45 H new ATOM 0 HD3 ARG A 19 -4.896 -18.978 -4.892 1.00 62.45 H new ATOM 0 HE ARG A 19 -4.047 -19.841 -7.587 1.00 61.14 H new ATOM 0 HH11 ARG A 19 -5.922 -20.517 -4.674 1.00 54.33 H new ATOM 0 HH12 ARG A 19 -5.997 -22.255 -4.985 1.00 54.33 H new ATOM 0 HH21 ARG A 19 -4.149 -22.074 -7.982 1.00 63.22 H new ATOM 0 HH22 ARG A 19 -4.997 -23.132 -6.850 1.00 63.22 H new ATOM 292 N ARG A 20 -6.732 -16.507 -10.139 1.00 34.31 N ATOM 293 CA ARG A 20 -7.527 -15.845 -11.166 1.00 43.24 C ATOM 294 C ARG A 20 -7.575 -14.338 -10.929 1.00 71.31 C ATOM 295 O ARG A 20 -7.373 -13.869 -9.809 1.00 34.53 O ATOM 296 CB ARG A 20 -8.946 -16.414 -11.190 1.00 34.12 C ATOM 297 CG ARG A 20 -9.824 -15.817 -12.277 1.00 53.32 C ATOM 298 CD ARG A 20 -9.258 -16.089 -13.662 1.00 53.22 C ATOM 299 NE ARG A 20 -9.289 -17.510 -13.997 1.00 32.04 N ATOM 300 CZ ARG A 20 -9.031 -17.985 -15.210 1.00 22.32 C ATOM 301 NH1 ARG A 20 -8.724 -17.157 -16.198 1.00 44.14 N ATOM 302 NH2 ARG A 20 -9.079 -19.292 -15.436 1.00 1.00 N ATOM 0 H ARG A 20 -6.174 -15.875 -9.565 1.00 34.31 H new ATOM 0 HA ARG A 20 -7.054 -16.029 -12.131 1.00 43.24 H new ATOM 0 HB2 ARG A 20 -8.893 -17.494 -11.330 1.00 34.12 H new ATOM 0 HB3 ARG A 20 -9.414 -16.241 -10.221 1.00 34.12 H new ATOM 0 HG2 ARG A 20 -10.828 -16.234 -12.205 1.00 53.32 H new ATOM 0 HG3 ARG A 20 -9.914 -14.742 -12.124 1.00 53.32 H new ATOM 0 HD2 ARG A 20 -9.829 -15.529 -14.403 1.00 53.22 H new ATOM 0 HD3 ARG A 20 -8.231 -15.727 -13.711 1.00 53.22 H new ATOM 0 HE ARG A 20 -9.522 -18.174 -13.259 1.00 32.04 H new ATOM 0 HH11 ARG A 20 -8.685 -16.152 -16.028 1.00 44.14 H new ATOM 0 HH12 ARG A 20 -8.526 -17.525 -17.129 1.00 44.14 H new ATOM 0 HH21 ARG A 20 -9.314 -19.932 -14.678 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -8.881 -19.656 -16.368 1.00 1.00 H new ATOM 316 N ASP A 21 -7.843 -13.586 -11.991 1.00 10.24 N ATOM 317 CA ASP A 21 -7.918 -12.132 -11.898 1.00 75.42 C ATOM 318 C ASP A 21 -8.785 -11.707 -10.717 1.00 22.33 C ATOM 319 O ASP A 21 -8.661 -10.591 -10.213 1.00 41.23 O ATOM 320 CB ASP A 21 -8.479 -11.546 -13.195 1.00 31.03 C ATOM 321 CG ASP A 21 -9.900 -11.999 -13.468 1.00 0.40 C ATOM 322 OD1 ASP A 21 -10.801 -11.627 -12.688 1.00 11.33 O ATOM 323 OD2 ASP A 21 -10.111 -12.725 -14.462 1.00 22.54 O ATOM 0 H ASP A 21 -8.012 -13.958 -12.925 1.00 10.24 H new ATOM 0 HA ASP A 21 -6.909 -11.750 -11.741 1.00 75.42 H new ATOM 0 HB2 ASP A 21 -8.452 -10.458 -13.140 1.00 31.03 H new ATOM 0 HB3 ASP A 21 -7.841 -11.839 -14.029 1.00 31.03 H new ATOM 328 N SER A 22 -9.663 -12.605 -10.280 1.00 4.22 N ATOM 329 CA SER A 22 -10.553 -12.321 -9.161 1.00 13.13 C ATOM 330 C SER A 22 -9.759 -11.915 -7.923 1.00 64.41 C ATOM 331 O SER A 22 -10.217 -11.108 -7.115 1.00 2.04 O ATOM 332 CB SER A 22 -11.418 -13.543 -8.847 1.00 74.23 C ATOM 333 OG SER A 22 -12.751 -13.352 -9.291 1.00 23.32 O ATOM 0 H SER A 22 -9.777 -13.535 -10.684 1.00 4.22 H new ATOM 0 HA SER A 22 -11.199 -11.490 -9.445 1.00 13.13 H new ATOM 0 HB2 SER A 22 -10.994 -14.425 -9.327 1.00 74.23 H new ATOM 0 HB3 SER A 22 -11.412 -13.730 -7.773 1.00 74.23 H new ATOM 0 HG SER A 22 -13.283 -14.147 -9.080 1.00 23.32 H new ATOM 339 N ASP A 23 -8.565 -12.482 -7.783 1.00 11.34 N ATOM 340 CA ASP A 23 -7.705 -12.179 -6.645 1.00 24.53 C ATOM 341 C ASP A 23 -7.005 -10.837 -6.834 1.00 31.11 C ATOM 342 O ASP A 23 -6.207 -10.417 -5.995 1.00 62.35 O ATOM 343 CB ASP A 23 -6.667 -13.287 -6.454 1.00 50.04 C ATOM 344 CG ASP A 23 -5.892 -13.579 -7.724 1.00 53.04 C ATOM 345 OD1 ASP A 23 -5.580 -12.621 -8.463 1.00 33.20 O ATOM 346 OD2 ASP A 23 -5.597 -14.765 -7.979 1.00 71.13 O ATOM 0 H ASP A 23 -8.171 -13.153 -8.443 1.00 11.34 H new ATOM 0 HA ASP A 23 -8.331 -12.120 -5.754 1.00 24.53 H new ATOM 0 HB2 ASP A 23 -5.972 -12.998 -5.666 1.00 50.04 H new ATOM 0 HB3 ASP A 23 -7.167 -14.196 -6.120 1.00 50.04 H new ATOM 351 N CYS A 24 -7.309 -10.168 -7.941 1.00 60.21 N ATOM 352 CA CYS A 24 -6.709 -8.874 -8.242 1.00 70.13 C ATOM 353 C CYS A 24 -7.785 -7.817 -8.474 1.00 45.33 C ATOM 354 O CYS A 24 -8.129 -7.484 -9.609 1.00 2.15 O ATOM 355 CB CYS A 24 -5.809 -8.980 -9.475 1.00 25.34 C ATOM 356 SG CYS A 24 -4.029 -8.836 -9.110 1.00 75.41 S ATOM 0 H CYS A 24 -7.968 -10.501 -8.645 1.00 60.21 H new ATOM 0 HA CYS A 24 -6.106 -8.573 -7.385 1.00 70.13 H new ATOM 0 HB2 CYS A 24 -5.993 -9.936 -9.965 1.00 25.34 H new ATOM 0 HB3 CYS A 24 -6.088 -8.200 -10.184 1.00 25.34 H new ATOM 0 HG CYS A 24 -3.687 -7.582 -9.108 1.00 75.41 H new ATOM 361 N PRO A 25 -8.328 -7.275 -7.374 1.00 55.14 N ATOM 362 CA PRO A 25 -9.372 -6.247 -7.431 1.00 41.15 C ATOM 363 C PRO A 25 -8.843 -4.912 -7.946 1.00 75.44 C ATOM 364 O PRO A 25 -9.594 -4.106 -8.494 1.00 31.10 O ATOM 365 CB PRO A 25 -9.822 -6.117 -5.974 1.00 72.22 C ATOM 366 CG PRO A 25 -8.647 -6.560 -5.174 1.00 25.14 C ATOM 367 CD PRO A 25 -7.966 -7.624 -5.990 1.00 54.24 C ATOM 0 HA PRO A 25 -10.175 -6.519 -8.117 1.00 41.15 H new ATOM 0 HB2 PRO A 25 -10.099 -5.090 -5.735 1.00 72.22 H new ATOM 0 HB3 PRO A 25 -10.695 -6.738 -5.772 1.00 72.22 H new ATOM 0 HG2 PRO A 25 -7.972 -5.727 -4.978 1.00 25.14 H new ATOM 0 HG3 PRO A 25 -8.960 -6.951 -4.206 1.00 25.14 H new ATOM 0 HD2 PRO A 25 -6.886 -7.614 -5.842 1.00 54.24 H new ATOM 0 HD3 PRO A 25 -8.315 -8.621 -5.722 1.00 54.24 H new ATOM 375 N GLY A 26 -7.545 -4.686 -7.767 1.00 75.13 N ATOM 376 CA GLY A 26 -6.939 -3.448 -8.220 1.00 10.21 C ATOM 377 C GLY A 26 -6.445 -3.533 -9.650 1.00 62.34 C ATOM 378 O GLY A 26 -6.744 -4.492 -10.361 1.00 53.03 O ATOM 0 H GLY A 26 -6.903 -5.338 -7.317 1.00 75.13 H new ATOM 0 HA2 GLY A 26 -7.666 -2.640 -8.138 1.00 10.21 H new ATOM 0 HA3 GLY A 26 -6.105 -3.195 -7.565 1.00 10.21 H new ATOM 382 N ALA A 27 -5.687 -2.527 -10.074 1.00 23.21 N ATOM 383 CA ALA A 27 -5.150 -2.493 -11.429 1.00 22.03 C ATOM 384 C ALA A 27 -4.506 -3.825 -11.798 1.00 20.12 C ATOM 385 O ALA A 27 -4.761 -4.374 -12.870 1.00 41.55 O ATOM 386 CB ALA A 27 -4.143 -1.361 -11.569 1.00 21.01 C ATOM 0 H ALA A 27 -5.431 -1.725 -9.499 1.00 23.21 H new ATOM 0 HA ALA A 27 -5.977 -2.316 -12.117 1.00 22.03 H new ATOM 0 HB1 ALA A 27 -3.750 -1.347 -12.586 1.00 21.01 H new ATOM 0 HB2 ALA A 27 -4.632 -0.410 -11.356 1.00 21.01 H new ATOM 0 HB3 ALA A 27 -3.324 -1.513 -10.866 1.00 21.01 H new ATOM 392 N CYS A 28 -3.670 -4.341 -10.903 1.00 43.22 N ATOM 393 CA CYS A 28 -2.988 -5.608 -11.135 1.00 23.32 C ATOM 394 C CYS A 28 -3.974 -6.683 -11.584 1.00 11.34 C ATOM 395 O CYS A 28 -5.183 -6.549 -11.392 1.00 10.24 O ATOM 396 CB CYS A 28 -2.265 -6.062 -9.865 1.00 32.22 C ATOM 397 SG CYS A 28 -3.287 -5.981 -8.359 1.00 2.32 S ATOM 0 H CYS A 28 -3.449 -3.901 -10.010 1.00 43.22 H new ATOM 0 HA CYS A 28 -2.256 -5.458 -11.928 1.00 23.32 H new ATOM 0 HB2 CYS A 28 -1.920 -7.087 -10.003 1.00 32.22 H new ATOM 0 HB3 CYS A 28 -1.379 -5.444 -9.723 1.00 32.22 H new ATOM 0 HG CYS A 28 -3.352 -7.160 -7.815 1.00 2.32 H new ATOM 402 N ILE A 29 -3.449 -7.747 -12.181 1.00 75.13 N ATOM 403 CA ILE A 29 -4.283 -8.845 -12.656 1.00 12.52 C ATOM 404 C ILE A 29 -3.495 -10.149 -12.713 1.00 11.24 C ATOM 405 O ILE A 29 -2.268 -10.142 -12.821 1.00 15.31 O ATOM 406 CB ILE A 29 -4.864 -8.548 -14.051 1.00 12.32 C ATOM 407 CG1 ILE A 29 -3.750 -8.130 -15.013 1.00 12.42 C ATOM 408 CG2 ILE A 29 -5.929 -7.464 -13.962 1.00 22.53 C ATOM 409 CD1 ILE A 29 -4.237 -7.859 -16.419 1.00 45.33 C ATOM 0 H ILE A 29 -2.451 -7.873 -12.348 1.00 75.13 H new ATOM 0 HA ILE A 29 -5.102 -8.949 -11.945 1.00 12.52 H new ATOM 0 HB ILE A 29 -5.329 -9.456 -14.435 1.00 12.32 H new ATOM 0 HG12 ILE A 29 -3.264 -7.234 -14.626 1.00 12.42 H new ATOM 0 HG13 ILE A 29 -2.994 -8.915 -15.044 1.00 12.42 H new ATOM 0 HG21 ILE A 29 -6.330 -7.265 -14.956 1.00 22.53 H new ATOM 0 HG22 ILE A 29 -6.733 -7.797 -13.306 1.00 22.53 H new ATOM 0 HG23 ILE A 29 -5.487 -6.552 -13.560 1.00 22.53 H new ATOM 0 HD11 ILE A 29 -3.394 -7.568 -17.046 1.00 45.33 H new ATOM 0 HD12 ILE A 29 -4.697 -8.760 -16.825 1.00 45.33 H new ATOM 0 HD13 ILE A 29 -4.971 -7.054 -16.401 1.00 45.33 H new ATOM 421 N CYS A 30 -4.208 -11.268 -12.641 1.00 1.14 N ATOM 422 CA CYS A 30 -3.577 -12.581 -12.685 1.00 63.32 C ATOM 423 C CYS A 30 -3.136 -12.925 -14.105 1.00 70.12 C ATOM 424 O CYS A 30 -3.963 -13.063 -15.007 1.00 12.34 O ATOM 425 CB CYS A 30 -4.539 -13.651 -12.165 1.00 52.21 C ATOM 426 SG CYS A 30 -4.059 -15.355 -12.594 1.00 30.05 S ATOM 0 H CYS A 30 -5.224 -11.291 -12.552 1.00 1.14 H new ATOM 0 HA CYS A 30 -2.695 -12.554 -12.045 1.00 63.32 H new ATOM 0 HB2 CYS A 30 -4.608 -13.566 -11.080 1.00 52.21 H new ATOM 0 HB3 CYS A 30 -5.534 -13.454 -12.564 1.00 52.21 H new ATOM 431 N ARG A 31 -1.828 -13.063 -14.296 1.00 10.32 N ATOM 432 CA ARG A 31 -1.277 -13.389 -15.606 1.00 30.45 C ATOM 433 C ARG A 31 -0.385 -14.625 -15.527 1.00 72.12 C ATOM 434 O ARG A 31 -0.123 -15.146 -14.444 1.00 62.32 O ATOM 435 CB ARG A 31 -0.480 -12.206 -16.157 1.00 3.13 C ATOM 436 CG ARG A 31 -0.513 -10.979 -15.260 1.00 42.13 C ATOM 437 CD ARG A 31 0.819 -10.766 -14.558 1.00 42.34 C ATOM 438 NE ARG A 31 1.438 -9.497 -14.933 1.00 65.30 N ATOM 439 CZ ARG A 31 2.196 -9.340 -16.013 1.00 2.13 C ATOM 440 NH1 ARG A 31 2.427 -10.366 -16.820 1.00 54.12 N ATOM 441 NH2 ARG A 31 2.725 -8.154 -16.287 1.00 32.13 N ATOM 0 H ARG A 31 -1.130 -12.954 -13.560 1.00 10.32 H new ATOM 0 HA ARG A 31 -2.107 -13.603 -16.279 1.00 30.45 H new ATOM 0 HB2 ARG A 31 0.556 -12.512 -16.301 1.00 3.13 H new ATOM 0 HB3 ARG A 31 -0.873 -11.939 -17.138 1.00 3.13 H new ATOM 0 HG2 ARG A 31 -0.757 -10.099 -15.855 1.00 42.13 H new ATOM 0 HG3 ARG A 31 -1.303 -11.091 -14.517 1.00 42.13 H new ATOM 0 HD2 ARG A 31 0.668 -10.791 -13.479 1.00 42.34 H new ATOM 0 HD3 ARG A 31 1.494 -11.586 -14.805 1.00 42.34 H new ATOM 0 HE ARG A 31 1.280 -8.687 -14.333 1.00 65.30 H new ATOM 0 HH11 ARG A 31 2.022 -11.279 -16.613 1.00 54.12 H new ATOM 0 HH12 ARG A 31 3.009 -10.242 -17.648 1.00 54.12 H new ATOM 0 HH21 ARG A 31 2.550 -7.362 -15.668 1.00 32.13 H new ATOM 0 HH22 ARG A 31 3.307 -8.034 -17.116 1.00 32.13 H new ATOM 455 N GLY A 32 0.078 -15.089 -16.684 1.00 53.02 N ATOM 456 CA GLY A 32 0.934 -16.260 -16.725 1.00 2.24 C ATOM 457 C GLY A 32 2.190 -16.089 -15.893 1.00 12.42 C ATOM 458 O GLY A 32 2.869 -17.064 -15.575 1.00 2.42 O ATOM 0 H GLY A 32 -0.125 -14.675 -17.594 1.00 53.02 H new ATOM 0 HA2 GLY A 32 0.378 -17.126 -16.365 1.00 2.24 H new ATOM 0 HA3 GLY A 32 1.212 -16.467 -17.758 1.00 2.24 H new ATOM 462 N ASN A 33 2.500 -14.845 -15.541 1.00 14.12 N ATOM 463 CA ASN A 33 3.684 -14.549 -14.743 1.00 33.04 C ATOM 464 C ASN A 33 3.689 -15.366 -13.454 1.00 2.21 C ATOM 465 O ASN A 33 4.710 -15.467 -12.775 1.00 10.52 O ATOM 466 CB ASN A 33 3.742 -13.056 -14.414 1.00 4.15 C ATOM 467 CG ASN A 33 3.273 -12.756 -13.003 1.00 52.21 C ATOM 468 OD1 ASN A 33 2.125 -12.364 -12.789 1.00 65.12 O ATOM 469 ND2 ASN A 33 4.161 -12.939 -12.033 1.00 14.34 N ATOM 0 H ASN A 33 1.948 -14.026 -15.796 1.00 14.12 H new ATOM 0 HA ASN A 33 4.563 -14.820 -15.328 1.00 33.04 H new ATOM 0 HB2 ASN A 33 4.764 -12.699 -14.538 1.00 4.15 H new ATOM 0 HB3 ASN A 33 3.124 -12.506 -15.124 1.00 4.15 H new ATOM 0 HD21 ASN A 33 3.903 -12.753 -11.064 1.00 14.34 H new ATOM 0 HD22 ASN A 33 5.101 -13.265 -12.257 1.00 14.34 H new ATOM 476 N GLY A 34 2.540 -15.948 -13.124 1.00 24.32 N ATOM 477 CA GLY A 34 2.434 -16.749 -11.918 1.00 62.13 C ATOM 478 C GLY A 34 2.032 -15.927 -10.710 1.00 31.22 C ATOM 479 O GLY A 34 2.441 -16.221 -9.586 1.00 73.43 O ATOM 0 H GLY A 34 1.681 -15.879 -13.670 1.00 24.32 H new ATOM 0 HA2 GLY A 34 1.702 -17.541 -12.075 1.00 62.13 H new ATOM 0 HA3 GLY A 34 3.391 -17.233 -11.722 1.00 62.13 H new ATOM 483 N TYR A 35 1.230 -14.893 -10.940 1.00 22.51 N ATOM 484 CA TYR A 35 0.776 -14.024 -9.861 1.00 51.35 C ATOM 485 C TYR A 35 -0.041 -12.857 -10.410 1.00 22.45 C ATOM 486 O TYR A 35 -0.017 -12.576 -11.608 1.00 60.11 O ATOM 487 CB TYR A 35 1.971 -13.495 -9.067 1.00 0.04 C ATOM 488 CG TYR A 35 1.632 -12.325 -8.170 1.00 64.42 C ATOM 489 CD1 TYR A 35 1.091 -12.527 -6.906 1.00 44.15 C ATOM 490 CD2 TYR A 35 1.855 -11.019 -8.587 1.00 14.42 C ATOM 491 CE1 TYR A 35 0.780 -11.461 -6.085 1.00 31.24 C ATOM 492 CE2 TYR A 35 1.547 -9.947 -7.771 1.00 45.20 C ATOM 493 CZ TYR A 35 1.010 -10.173 -6.521 1.00 71.22 C ATOM 494 OH TYR A 35 0.702 -9.109 -5.705 1.00 2.01 O ATOM 0 H TYR A 35 0.881 -14.636 -11.864 1.00 22.51 H new ATOM 0 HA TYR A 35 0.140 -14.611 -9.199 1.00 51.35 H new ATOM 0 HB2 TYR A 35 2.378 -14.302 -8.459 1.00 0.04 H new ATOM 0 HB3 TYR A 35 2.754 -13.194 -9.763 1.00 0.04 H new ATOM 0 HD1 TYR A 35 0.911 -13.534 -6.560 1.00 44.15 H new ATOM 0 HD2 TYR A 35 2.276 -10.838 -9.565 1.00 14.42 H new ATOM 0 HE1 TYR A 35 0.359 -11.635 -5.106 1.00 31.24 H new ATOM 0 HE2 TYR A 35 1.726 -8.937 -8.110 1.00 45.20 H new ATOM 0 HH TYR A 35 0.274 -9.437 -4.887 1.00 2.01 H new ATOM 504 N CYS A 36 -0.763 -12.181 -9.523 1.00 1.04 N ATOM 505 CA CYS A 36 -1.588 -11.045 -9.914 1.00 43.55 C ATOM 506 C CYS A 36 -0.721 -9.842 -10.275 1.00 4.45 C ATOM 507 O CYS A 36 -0.609 -8.890 -9.503 1.00 30.13 O ATOM 508 CB CYS A 36 -2.551 -10.673 -8.785 1.00 62.12 C ATOM 509 SG CYS A 36 -3.488 -9.140 -9.082 1.00 14.32 S ATOM 0 H CYS A 36 -0.793 -12.401 -8.527 1.00 1.04 H new ATOM 0 HA CYS A 36 -2.164 -11.333 -10.793 1.00 43.55 H new ATOM 0 HB2 CYS A 36 -3.254 -11.493 -8.637 1.00 62.12 H new ATOM 0 HB3 CYS A 36 -1.985 -10.567 -7.859 1.00 62.12 H new ATOM 0 HG CYS A 36 -4.163 -8.830 -8.015 1.00 14.32 H new ATOM 514 N GLY A 37 -0.108 -9.892 -11.454 1.00 32.13 N ATOM 515 CA GLY A 37 0.741 -8.801 -11.896 1.00 32.30 C ATOM 516 C GLY A 37 -0.032 -7.731 -12.641 1.00 3.32 C ATOM 517 O GLY A 37 -0.893 -8.037 -13.465 1.00 64.43 O ATOM 0 H GLY A 37 -0.184 -10.669 -12.111 1.00 32.13 H new ATOM 0 HA2 GLY A 37 1.233 -8.354 -11.032 1.00 32.30 H new ATOM 0 HA3 GLY A 37 1.526 -9.194 -12.542 1.00 32.30 H new