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 -45:sc= -22! USER MOD Set 1.2: A 36 CYS SG : rot -79:sc= -18.6! USER MOD Single : A 13 THR OG1 : rot -30:sc= 0.0537 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot -63:sc= -1.32 USER MOD Single : A 33 ASN : amide:sc= -5.11 K(o=-5.1,f=-11!) USER MOD Single : A 35 TYR OH : rot -29:sc= 0.614 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 0.088 -9.465 -3.492 1.00 0.13 N ATOM 125 CA ASP A 10 0.892 -10.526 -2.895 1.00 52.35 C ATOM 126 C ASP A 10 0.751 -10.525 -1.376 1.00 63.44 C ATOM 127 O ASP A 10 1.590 -9.971 -0.665 1.00 11.42 O ATOM 128 CB ASP A 10 2.362 -10.361 -3.284 1.00 52.22 C ATOM 129 CG ASP A 10 3.274 -11.289 -2.506 1.00 50.33 C ATOM 130 OD1 ASP A 10 3.378 -12.474 -2.886 1.00 15.32 O ATOM 131 OD2 ASP A 10 3.884 -10.830 -1.517 1.00 72.13 O ATOM 0 HA ASP A 10 0.529 -11.481 -3.275 1.00 52.35 H new ATOM 0 HB2 ASP A 10 2.476 -10.554 -4.351 1.00 52.22 H new ATOM 0 HB3 ASP A 10 2.667 -9.329 -3.112 1.00 52.22 H new ATOM 136 N LEU A 11 -0.314 -11.149 -0.886 1.00 22.41 N ATOM 137 CA LEU A 11 -0.565 -11.221 0.549 1.00 13.44 C ATOM 138 C LEU A 11 -0.861 -12.654 0.980 1.00 5.20 C ATOM 139 O LEU A 11 -0.058 -13.284 1.667 1.00 30.20 O ATOM 140 CB LEU A 11 -1.735 -10.311 0.928 1.00 54.02 C ATOM 141 CG LEU A 11 -1.690 -9.709 2.333 1.00 54.24 C ATOM 142 CD1 LEU A 11 -3.024 -9.065 2.681 1.00 62.44 C ATOM 143 CD2 LEU A 11 -1.326 -10.773 3.358 1.00 50.04 C ATOM 0 H LEU A 11 -1.018 -11.612 -1.461 1.00 22.41 H new ATOM 0 HA LEU A 11 0.333 -10.884 1.067 1.00 13.44 H new ATOM 0 HB2 LEU A 11 -1.783 -9.495 0.206 1.00 54.02 H new ATOM 0 HB3 LEU A 11 -2.659 -10.880 0.828 1.00 54.02 H new ATOM 0 HG LEU A 11 -0.921 -8.937 2.352 1.00 54.24 H new ATOM 0 HD11 LEU A 11 -2.973 -8.642 3.684 1.00 62.44 H new ATOM 0 HD12 LEU A 11 -3.244 -8.274 1.964 1.00 62.44 H new ATOM 0 HD13 LEU A 11 -3.812 -9.817 2.644 1.00 62.44 H new ATOM 0 HD21 LEU A 11 -1.299 -10.326 4.352 1.00 50.04 H new ATOM 0 HD22 LEU A 11 -2.071 -11.568 3.338 1.00 50.04 H new ATOM 0 HD23 LEU A 11 -0.347 -11.188 3.120 1.00 50.04 H new ATOM 155 N GLY A 12 -2.018 -13.163 0.569 1.00 21.51 N ATOM 156 CA GLY A 12 -2.398 -14.519 0.920 1.00 23.41 C ATOM 157 C GLY A 12 -1.964 -15.531 -0.122 1.00 23.22 C ATOM 158 O GLY A 12 -0.861 -15.443 -0.663 1.00 61.31 O ATOM 0 H GLY A 12 -2.699 -12.661 -0.001 1.00 21.51 H new ATOM 0 HA2 GLY A 12 -1.956 -14.780 1.881 1.00 23.41 H new ATOM 0 HA3 GLY A 12 -3.480 -14.570 1.043 1.00 23.41 H new ATOM 162 N THR A 13 -2.832 -16.498 -0.404 1.00 10.40 N ATOM 163 CA THR A 13 -2.532 -17.532 -1.385 1.00 61.35 C ATOM 164 C THR A 13 -2.245 -16.925 -2.754 1.00 72.21 C ATOM 165 O THR A 13 -1.642 -17.567 -3.615 1.00 51.03 O ATOM 166 CB THR A 13 -3.692 -18.537 -1.515 1.00 70.21 C ATOM 167 OG1 THR A 13 -3.342 -19.573 -2.440 1.00 53.55 O ATOM 168 CG2 THR A 13 -4.962 -17.841 -1.981 1.00 44.14 C ATOM 0 H THR A 13 -3.749 -16.586 0.034 1.00 10.40 H new ATOM 0 HA THR A 13 -1.645 -18.056 -1.030 1.00 61.35 H new ATOM 0 HB THR A 13 -3.876 -18.974 -0.534 1.00 70.21 H new ATOM 0 HG1 THR A 13 -2.731 -19.214 -3.117 1.00 53.55 H new ATOM 0 HG21 THR A 13 -5.767 -18.571 -2.065 1.00 44.14 H new ATOM 0 HG22 THR A 13 -5.242 -17.074 -1.259 1.00 44.14 H new ATOM 0 HG23 THR A 13 -4.788 -17.379 -2.953 1.00 44.14 H new ATOM 176 N LEU A 14 -2.680 -15.685 -2.949 1.00 21.22 N ATOM 177 CA LEU A 14 -2.469 -14.990 -4.214 1.00 20.20 C ATOM 178 C LEU A 14 -1.009 -14.579 -4.373 1.00 24.43 C ATOM 179 O LEU A 14 -0.602 -14.086 -5.426 1.00 12.03 O ATOM 180 CB LEU A 14 -3.370 -13.757 -4.297 1.00 44.43 C ATOM 181 CG LEU A 14 -3.295 -12.958 -5.599 1.00 74.01 C ATOM 182 CD1 LEU A 14 -2.186 -11.920 -5.526 1.00 54.10 C ATOM 183 CD2 LEU A 14 -3.080 -13.888 -6.784 1.00 33.40 C ATOM 0 H LEU A 14 -3.181 -15.140 -2.247 1.00 21.22 H new ATOM 0 HA LEU A 14 -2.724 -15.674 -5.023 1.00 20.20 H new ATOM 0 HB2 LEU A 14 -4.402 -14.075 -4.148 1.00 44.43 H new ATOM 0 HB3 LEU A 14 -3.119 -13.092 -3.471 1.00 44.43 H new ATOM 0 HG LEU A 14 -4.243 -12.438 -5.738 1.00 74.01 H new ATOM 0 HD11 LEU A 14 -2.148 -11.362 -6.461 1.00 54.10 H new ATOM 0 HD12 LEU A 14 -2.383 -11.234 -4.702 1.00 54.10 H new ATOM 0 HD13 LEU A 14 -1.231 -12.419 -5.362 1.00 54.10 H new ATOM 0 HD21 LEU A 14 -3.029 -13.302 -7.702 1.00 33.40 H new ATOM 0 HD22 LEU A 14 -2.147 -14.437 -6.652 1.00 33.40 H new ATOM 0 HD23 LEU A 14 -3.909 -14.592 -6.849 1.00 33.40 H new ATOM 195 N LEU A 15 -0.223 -14.788 -3.322 1.00 14.22 N ATOM 196 CA LEU A 15 1.194 -14.441 -3.345 1.00 34.43 C ATOM 197 C LEU A 15 1.838 -14.873 -4.658 1.00 5.21 C ATOM 198 O LEU A 15 2.775 -14.235 -5.141 1.00 34.42 O ATOM 199 CB LEU A 15 1.918 -15.097 -2.168 1.00 22.01 C ATOM 200 CG LEU A 15 1.827 -16.621 -2.088 1.00 74.32 C ATOM 201 CD1 LEU A 15 3.128 -17.259 -2.549 1.00 22.03 C ATOM 202 CD2 LEU A 15 1.486 -17.062 -0.672 1.00 5.11 C ATOM 0 H LEU A 15 -0.543 -15.196 -2.444 1.00 14.22 H new ATOM 0 HA LEU A 15 1.280 -13.358 -3.259 1.00 34.43 H new ATOM 0 HB2 LEU A 15 2.971 -14.818 -2.214 1.00 22.01 H new ATOM 0 HB3 LEU A 15 1.518 -14.680 -1.244 1.00 22.01 H new ATOM 0 HG LEU A 15 1.029 -16.953 -2.752 1.00 74.32 H new ATOM 0 HD11 LEU A 15 3.044 -18.344 -2.485 1.00 22.03 H new ATOM 0 HD12 LEU A 15 3.329 -16.971 -3.581 1.00 22.03 H new ATOM 0 HD13 LEU A 15 3.945 -16.920 -1.912 1.00 22.03 H new ATOM 0 HD21 LEU A 15 1.425 -18.150 -0.634 1.00 5.11 H new ATOM 0 HD22 LEU A 15 2.261 -16.718 0.013 1.00 5.11 H new ATOM 0 HD23 LEU A 15 0.527 -16.635 -0.379 1.00 5.11 H new ATOM 214 N PHE A 16 1.330 -15.958 -5.232 1.00 61.03 N ATOM 215 CA PHE A 16 1.856 -16.474 -6.491 1.00 34.22 C ATOM 216 C PHE A 16 0.856 -17.419 -7.151 1.00 74.00 C ATOM 217 O PHE A 16 -0.215 -17.686 -6.606 1.00 34.12 O ATOM 218 CB PHE A 16 3.181 -17.201 -6.255 1.00 4.33 C ATOM 219 CG PHE A 16 4.357 -16.275 -6.121 1.00 54.10 C ATOM 220 CD1 PHE A 16 4.603 -15.304 -7.079 1.00 20.25 C ATOM 221 CD2 PHE A 16 5.214 -16.375 -5.038 1.00 24.14 C ATOM 222 CE1 PHE A 16 5.684 -14.452 -6.958 1.00 42.31 C ATOM 223 CE2 PHE A 16 6.297 -15.525 -4.912 1.00 21.03 C ATOM 224 CZ PHE A 16 6.532 -14.561 -5.873 1.00 35.42 C ATOM 0 H PHE A 16 0.555 -16.497 -4.846 1.00 61.03 H new ATOM 0 HA PHE A 16 2.027 -15.629 -7.158 1.00 34.22 H new ATOM 0 HB2 PHE A 16 3.099 -17.805 -5.351 1.00 4.33 H new ATOM 0 HB3 PHE A 16 3.362 -17.888 -7.082 1.00 4.33 H new ATOM 0 HD1 PHE A 16 3.943 -15.212 -7.929 1.00 20.25 H new ATOM 0 HD2 PHE A 16 5.034 -17.126 -4.283 1.00 24.14 H new ATOM 0 HE1 PHE A 16 5.866 -13.701 -7.712 1.00 42.31 H new ATOM 0 HE2 PHE A 16 6.959 -15.615 -4.063 1.00 21.03 H new ATOM 0 HZ PHE A 16 7.376 -13.894 -5.776 1.00 35.42 H new ATOM 234 N ARG A 17 1.213 -17.921 -8.328 1.00 43.25 N ATOM 235 CA ARG A 17 0.348 -18.834 -9.065 1.00 35.14 C ATOM 236 C ARG A 17 -1.091 -18.326 -9.080 1.00 32.04 C ATOM 237 O ARG A 17 -2.038 -19.111 -9.147 1.00 24.02 O ATOM 238 CB ARG A 17 0.400 -20.232 -8.444 1.00 53.43 C ATOM 239 CG ARG A 17 -0.259 -21.302 -9.299 1.00 30.23 C ATOM 240 CD ARG A 17 -1.124 -22.230 -8.460 1.00 65.51 C ATOM 241 NE ARG A 17 -0.346 -23.314 -7.865 1.00 62.14 N ATOM 242 CZ ARG A 17 -0.836 -24.166 -6.972 1.00 0.13 C ATOM 243 NH1 ARG A 17 -2.096 -24.061 -6.572 1.00 43.40 N ATOM 244 NH2 ARG A 17 -0.066 -25.126 -6.476 1.00 64.13 N ATOM 0 H ARG A 17 2.096 -17.711 -8.792 1.00 43.25 H new ATOM 0 HA ARG A 17 0.708 -18.886 -10.093 1.00 35.14 H new ATOM 0 HB2 ARG A 17 1.441 -20.506 -8.272 1.00 53.43 H new ATOM 0 HB3 ARG A 17 -0.088 -20.206 -7.469 1.00 53.43 H new ATOM 0 HG2 ARG A 17 -0.870 -20.830 -10.068 1.00 30.23 H new ATOM 0 HG3 ARG A 17 0.508 -21.882 -9.813 1.00 30.23 H new ATOM 0 HD2 ARG A 17 -1.610 -21.657 -7.670 1.00 65.51 H new ATOM 0 HD3 ARG A 17 -1.914 -22.650 -9.082 1.00 65.51 H new ATOM 0 HE ARG A 17 0.627 -23.422 -8.151 1.00 62.14 H new ATOM 0 HH11 ARG A 17 -2.692 -23.324 -6.950 1.00 43.40 H new ATOM 0 HH12 ARG A 17 -2.470 -24.717 -5.886 1.00 43.40 H new ATOM 0 HH21 ARG A 17 0.904 -25.210 -6.781 1.00 64.13 H new ATOM 0 HH22 ARG A 17 -0.444 -25.780 -5.790 1.00 64.13 H new ATOM 258 N CYS A 18 -1.248 -17.008 -9.016 1.00 74.11 N ATOM 259 CA CYS A 18 -2.571 -16.394 -9.021 1.00 63.13 C ATOM 260 C CYS A 18 -3.621 -17.368 -9.549 1.00 5.22 C ATOM 261 O CYS A 18 -3.520 -17.855 -10.675 1.00 52.42 O ATOM 262 CB CYS A 18 -2.563 -15.124 -9.874 1.00 62.04 C ATOM 263 SG CYS A 18 -2.017 -15.386 -11.593 1.00 11.24 S ATOM 0 H CYS A 18 -0.475 -16.344 -8.960 1.00 74.11 H new ATOM 0 HA CYS A 18 -2.827 -16.133 -7.994 1.00 63.13 H new ATOM 0 HB2 CYS A 18 -3.567 -14.699 -9.884 1.00 62.04 H new ATOM 0 HB3 CYS A 18 -1.910 -14.388 -9.405 1.00 62.04 H new ATOM 268 N ARG A 19 -4.627 -17.647 -8.727 1.00 2.32 N ATOM 269 CA ARG A 19 -5.695 -18.563 -9.110 1.00 3.44 C ATOM 270 C ARG A 19 -6.685 -17.881 -10.049 1.00 43.15 C ATOM 271 O ARG A 19 -7.530 -18.537 -10.659 1.00 1.24 O ATOM 272 CB ARG A 19 -6.425 -19.076 -7.867 1.00 51.22 C ATOM 273 CG ARG A 19 -5.785 -18.638 -6.560 1.00 62.20 C ATOM 274 CD ARG A 19 -4.392 -19.227 -6.397 1.00 72.03 C ATOM 275 NE ARG A 19 -4.147 -20.319 -7.335 1.00 62.41 N ATOM 276 CZ ARG A 19 -4.498 -21.579 -7.104 1.00 31.41 C ATOM 277 NH1 ARG A 19 -5.107 -21.904 -5.972 1.00 73.10 N ATOM 278 NH2 ARG A 19 -4.241 -22.517 -8.006 1.00 64.53 N ATOM 0 H ARG A 19 -4.725 -17.252 -7.792 1.00 2.32 H new ATOM 0 HA ARG A 19 -5.246 -19.407 -9.634 1.00 3.44 H new ATOM 0 HB2 ARG A 19 -7.457 -18.726 -7.892 1.00 51.22 H new ATOM 0 HB3 ARG A 19 -6.457 -20.165 -7.899 1.00 51.22 H new ATOM 0 HG2 ARG A 19 -5.727 -17.550 -6.529 1.00 62.20 H new ATOM 0 HG3 ARG A 19 -6.412 -18.948 -5.724 1.00 62.20 H new ATOM 0 HD2 ARG A 19 -3.648 -18.445 -6.548 1.00 72.03 H new ATOM 0 HD3 ARG A 19 -4.269 -19.591 -5.377 1.00 72.03 H new ATOM 0 HE ARG A 19 -3.681 -20.102 -8.216 1.00 62.41 H new ATOM 0 HH11 ARG A 19 -5.307 -21.186 -5.276 1.00 73.10 H new ATOM 0 HH12 ARG A 19 -5.375 -22.872 -5.797 1.00 73.10 H new ATOM 0 HH21 ARG A 19 -3.773 -22.271 -8.878 1.00 64.53 H new ATOM 0 HH22 ARG A 19 -4.511 -23.484 -7.827 1.00 64.53 H new ATOM 292 N ARG A 20 -6.574 -16.561 -10.161 1.00 62.24 N ATOM 293 CA ARG A 20 -7.460 -15.791 -11.025 1.00 50.43 C ATOM 294 C ARG A 20 -7.370 -14.301 -10.706 1.00 72.24 C ATOM 295 O ARG A 20 -7.121 -13.915 -9.564 1.00 45.44 O ATOM 296 CB ARG A 20 -8.904 -16.271 -10.869 1.00 11.55 C ATOM 297 CG ARG A 20 -9.913 -15.423 -11.626 1.00 71.23 C ATOM 298 CD ARG A 20 -10.964 -16.285 -12.309 1.00 23.33 C ATOM 299 NE ARG A 20 -10.786 -16.320 -13.758 1.00 11.01 N ATOM 300 CZ ARG A 20 -11.627 -16.928 -14.587 1.00 31.20 C ATOM 301 NH1 ARG A 20 -12.698 -17.549 -14.113 1.00 14.25 N ATOM 302 NH2 ARG A 20 -11.397 -16.916 -15.894 1.00 15.12 N ATOM 0 H ARG A 20 -5.879 -16.003 -9.664 1.00 62.24 H new ATOM 0 HA ARG A 20 -7.144 -15.944 -12.057 1.00 50.43 H new ATOM 0 HB2 ARG A 20 -8.975 -17.302 -11.217 1.00 11.55 H new ATOM 0 HB3 ARG A 20 -9.165 -16.273 -9.811 1.00 11.55 H new ATOM 0 HG2 ARG A 20 -10.399 -14.732 -10.937 1.00 71.23 H new ATOM 0 HG3 ARG A 20 -9.396 -14.819 -12.371 1.00 71.23 H new ATOM 0 HD2 ARG A 20 -10.914 -17.299 -11.913 1.00 23.33 H new ATOM 0 HD3 ARG A 20 -11.957 -15.900 -12.075 1.00 23.33 H new ATOM 0 HE ARG A 20 -9.971 -15.852 -14.155 1.00 11.01 H new ATOM 0 HH11 ARG A 20 -12.878 -17.561 -13.109 1.00 14.25 H new ATOM 0 HH12 ARG A 20 -13.342 -18.015 -14.752 1.00 14.25 H new ATOM 0 HH21 ARG A 20 -10.574 -16.440 -16.263 1.00 15.12 H new ATOM 0 HH22 ARG A 20 -12.043 -17.383 -16.530 1.00 15.12 H new ATOM 316 N ASP A 21 -7.575 -13.471 -11.723 1.00 2.53 N ATOM 317 CA ASP A 21 -7.518 -12.023 -11.551 1.00 25.51 C ATOM 318 C ASP A 21 -8.335 -11.587 -10.339 1.00 22.41 C ATOM 319 O ASP A 21 -8.067 -10.547 -9.739 1.00 5.33 O ATOM 320 CB ASP A 21 -8.030 -11.319 -12.808 1.00 12.42 C ATOM 321 CG ASP A 21 -9.235 -12.014 -13.411 1.00 11.34 C ATOM 322 OD1 ASP A 21 -9.049 -13.060 -14.067 1.00 13.50 O ATOM 323 OD2 ASP A 21 -10.364 -11.511 -13.227 1.00 22.41 O ATOM 0 H ASP A 21 -7.782 -13.775 -12.674 1.00 2.53 H new ATOM 0 HA ASP A 21 -6.478 -11.742 -11.385 1.00 25.51 H new ATOM 0 HB2 ASP A 21 -8.293 -10.290 -12.563 1.00 12.42 H new ATOM 0 HB3 ASP A 21 -7.231 -11.276 -13.548 1.00 12.42 H new ATOM 328 N SER A 22 -9.334 -12.390 -9.985 1.00 43.23 N ATOM 329 CA SER A 22 -10.194 -12.084 -8.848 1.00 24.31 C ATOM 330 C SER A 22 -9.370 -11.912 -7.575 1.00 72.11 C ATOM 331 O SER A 22 -9.738 -11.147 -6.684 1.00 2.34 O ATOM 332 CB SER A 22 -11.230 -13.193 -8.653 1.00 3.15 C ATOM 333 OG SER A 22 -12.197 -12.822 -7.686 1.00 31.23 O ATOM 0 H SER A 22 -9.567 -13.257 -10.469 1.00 43.23 H new ATOM 0 HA SER A 22 -10.710 -11.147 -9.055 1.00 24.31 H new ATOM 0 HB2 SER A 22 -11.723 -13.406 -9.602 1.00 3.15 H new ATOM 0 HB3 SER A 22 -10.731 -14.110 -8.340 1.00 3.15 H new ATOM 0 HG SER A 22 -12.849 -13.546 -7.580 1.00 31.23 H new ATOM 339 N ASP A 23 -8.255 -12.629 -7.498 1.00 62.43 N ATOM 340 CA ASP A 23 -7.377 -12.556 -6.336 1.00 33.31 C ATOM 341 C ASP A 23 -6.625 -11.229 -6.305 1.00 73.42 C ATOM 342 O ASP A 23 -5.952 -10.908 -5.326 1.00 1.43 O ATOM 343 CB ASP A 23 -6.384 -13.719 -6.346 1.00 71.40 C ATOM 344 CG ASP A 23 -7.033 -15.031 -6.743 1.00 23.12 C ATOM 345 OD1 ASP A 23 -8.088 -15.370 -6.167 1.00 2.14 O ATOM 346 OD2 ASP A 23 -6.486 -15.718 -7.630 1.00 64.41 O ATOM 0 H ASP A 23 -7.937 -13.268 -8.227 1.00 62.43 H new ATOM 0 HA ASP A 23 -7.995 -12.624 -5.440 1.00 33.31 H new ATOM 0 HB2 ASP A 23 -5.573 -13.494 -7.038 1.00 71.40 H new ATOM 0 HB3 ASP A 23 -5.939 -13.822 -5.356 1.00 71.40 H new ATOM 351 N CYS A 24 -6.744 -10.463 -7.384 1.00 43.02 N ATOM 352 CA CYS A 24 -6.075 -9.172 -7.483 1.00 4.53 C ATOM 353 C CYS A 24 -7.068 -8.028 -7.295 1.00 60.51 C ATOM 354 O CYS A 24 -8.229 -8.110 -7.696 1.00 52.11 O ATOM 355 CB CYS A 24 -5.376 -9.038 -8.837 1.00 41.42 C ATOM 356 SG CYS A 24 -4.706 -10.602 -9.486 1.00 61.32 S ATOM 0 H CYS A 24 -7.298 -10.714 -8.203 1.00 43.02 H new ATOM 0 HA CYS A 24 -5.329 -9.116 -6.690 1.00 4.53 H new ATOM 0 HB2 CYS A 24 -6.083 -8.630 -9.560 1.00 41.42 H new ATOM 0 HB3 CYS A 24 -4.563 -8.318 -8.745 1.00 41.42 H new ATOM 0 HG CYS A 24 -4.087 -11.237 -8.535 1.00 61.32 H new ATOM 361 N PRO A 25 -6.602 -6.936 -6.671 1.00 72.31 N ATOM 362 CA PRO A 25 -7.433 -5.755 -6.417 1.00 24.43 C ATOM 363 C PRO A 25 -7.772 -4.999 -7.696 1.00 74.14 C ATOM 364 O PRO A 25 -8.814 -5.232 -8.309 1.00 24.21 O ATOM 365 CB PRO A 25 -6.555 -4.895 -5.504 1.00 13.10 C ATOM 366 CG PRO A 25 -5.160 -5.308 -5.820 1.00 65.35 C ATOM 367 CD PRO A 25 -5.229 -6.770 -6.166 1.00 61.03 C ATOM 0 HA PRO A 25 -8.396 -6.020 -5.980 1.00 24.43 H new ATOM 0 HB2 PRO A 25 -6.706 -3.833 -5.696 1.00 13.10 H new ATOM 0 HB3 PRO A 25 -6.790 -5.066 -4.453 1.00 13.10 H new ATOM 0 HG2 PRO A 25 -4.761 -4.728 -6.652 1.00 65.35 H new ATOM 0 HG3 PRO A 25 -4.501 -5.139 -4.969 1.00 65.35 H new ATOM 0 HD2 PRO A 25 -4.488 -7.040 -6.919 1.00 61.03 H new ATOM 0 HD3 PRO A 25 -5.042 -7.398 -5.295 1.00 61.03 H new ATOM 375 N GLY A 26 -6.886 -4.092 -8.096 1.00 11.35 N ATOM 376 CA GLY A 26 -7.111 -3.315 -9.301 1.00 22.32 C ATOM 377 C GLY A 26 -6.070 -3.588 -10.369 1.00 31.14 C ATOM 378 O GLY A 26 -6.071 -4.651 -10.989 1.00 31.25 O ATOM 0 H GLY A 26 -6.016 -3.881 -7.607 1.00 11.35 H new ATOM 0 HA2 GLY A 26 -8.101 -3.542 -9.696 1.00 22.32 H new ATOM 0 HA3 GLY A 26 -7.103 -2.254 -9.052 1.00 22.32 H new ATOM 382 N ALA A 27 -5.180 -2.625 -10.585 1.00 54.03 N ATOM 383 CA ALA A 27 -4.129 -2.767 -11.585 1.00 54.33 C ATOM 384 C ALA A 27 -3.644 -4.210 -11.671 1.00 10.22 C ATOM 385 O ALA A 27 -4.072 -4.969 -12.540 1.00 73.24 O ATOM 386 CB ALA A 27 -2.969 -1.836 -11.267 1.00 0.50 C ATOM 0 H ALA A 27 -5.166 -1.738 -10.081 1.00 54.03 H new ATOM 0 HA ALA A 27 -4.545 -2.493 -12.555 1.00 54.33 H new ATOM 0 HB1 ALA A 27 -2.191 -1.953 -12.022 1.00 0.50 H new ATOM 0 HB2 ALA A 27 -3.321 -0.804 -11.265 1.00 0.50 H new ATOM 0 HB3 ALA A 27 -2.563 -2.083 -10.286 1.00 0.50 H new ATOM 392 N CYS A 28 -2.747 -4.582 -10.764 1.00 33.33 N ATOM 393 CA CYS A 28 -2.202 -5.934 -10.737 1.00 31.13 C ATOM 394 C CYS A 28 -3.274 -6.960 -11.092 1.00 34.25 C ATOM 395 O CYS A 28 -4.371 -6.945 -10.532 1.00 74.14 O ATOM 396 CB CYS A 28 -1.621 -6.245 -9.356 1.00 45.51 C ATOM 397 SG CYS A 28 -2.527 -5.474 -7.977 1.00 12.41 S ATOM 0 H CYS A 28 -2.382 -3.966 -10.038 1.00 33.33 H new ATOM 0 HA CYS A 28 -1.407 -5.993 -11.480 1.00 31.13 H new ATOM 0 HB2 CYS A 28 -1.613 -7.325 -9.212 1.00 45.51 H new ATOM 0 HB3 CYS A 28 -0.584 -5.912 -9.327 1.00 45.51 H new ATOM 0 HG CYS A 28 -2.455 -4.180 -8.080 1.00 12.41 H new ATOM 402 N ILE A 29 -2.949 -7.850 -12.023 1.00 41.33 N ATOM 403 CA ILE A 29 -3.883 -8.884 -12.451 1.00 40.54 C ATOM 404 C ILE A 29 -3.173 -10.218 -12.650 1.00 22.33 C ATOM 405 O ILE A 29 -1.970 -10.261 -12.911 1.00 31.41 O ATOM 406 CB ILE A 29 -4.593 -8.493 -13.761 1.00 72.20 C ATOM 407 CG1 ILE A 29 -3.567 -8.106 -14.828 1.00 22.43 C ATOM 408 CG2 ILE A 29 -5.566 -7.350 -13.515 1.00 54.14 C ATOM 409 CD1 ILE A 29 -4.174 -7.867 -16.192 1.00 72.43 C ATOM 0 H ILE A 29 -2.046 -7.876 -12.496 1.00 41.33 H new ATOM 0 HA ILE A 29 -4.626 -8.985 -11.660 1.00 40.54 H new ATOM 0 HB ILE A 29 -5.157 -9.353 -14.122 1.00 72.20 H new ATOM 0 HG12 ILE A 29 -3.045 -7.204 -14.508 1.00 22.43 H new ATOM 0 HG13 ILE A 29 -2.820 -8.896 -14.905 1.00 22.43 H new ATOM 0 HG21 ILE A 29 -6.060 -7.085 -14.450 1.00 54.14 H new ATOM 0 HG22 ILE A 29 -6.314 -7.659 -12.785 1.00 54.14 H new ATOM 0 HG23 ILE A 29 -5.023 -6.485 -13.134 1.00 54.14 H new ATOM 0 HD11 ILE A 29 -3.388 -7.597 -16.898 1.00 72.43 H new ATOM 0 HD12 ILE A 29 -4.671 -8.775 -16.533 1.00 72.43 H new ATOM 0 HD13 ILE A 29 -4.900 -7.057 -16.130 1.00 72.43 H new ATOM 421 N CYS A 30 -3.925 -11.307 -12.526 1.00 0.43 N ATOM 422 CA CYS A 30 -3.369 -12.644 -12.692 1.00 72.04 C ATOM 423 C CYS A 30 -3.045 -12.920 -14.158 1.00 12.41 C ATOM 424 O CYS A 30 -3.943 -13.027 -14.993 1.00 73.31 O ATOM 425 CB CYS A 30 -4.350 -13.695 -12.169 1.00 23.40 C ATOM 426 SG CYS A 30 -3.958 -15.398 -12.684 1.00 35.52 S ATOM 0 H CYS A 30 -4.922 -11.289 -12.311 1.00 0.43 H new ATOM 0 HA CYS A 30 -2.445 -12.700 -12.117 1.00 72.04 H new ATOM 0 HB2 CYS A 30 -4.367 -13.651 -11.080 1.00 23.40 H new ATOM 0 HB3 CYS A 30 -5.353 -13.444 -12.514 1.00 23.40 H new ATOM 431 N ARG A 31 -1.756 -13.033 -14.462 1.00 55.21 N ATOM 432 CA ARG A 31 -1.314 -13.295 -15.826 1.00 44.12 C ATOM 433 C ARG A 31 -0.462 -14.560 -15.888 1.00 14.21 C ATOM 434 O ARG A 31 -0.208 -15.200 -14.868 1.00 53.33 O ATOM 435 CB ARG A 31 -0.517 -12.105 -16.364 1.00 51.30 C ATOM 436 CG ARG A 31 0.770 -11.838 -15.601 1.00 21.41 C ATOM 437 CD ARG A 31 0.544 -10.874 -14.447 1.00 23.00 C ATOM 438 NE ARG A 31 -0.003 -9.598 -14.899 1.00 51.24 N ATOM 439 CZ ARG A 31 0.700 -8.694 -15.572 1.00 3.42 C ATOM 440 NH1 ARG A 31 1.972 -8.924 -15.869 1.00 33.44 N ATOM 441 NH2 ARG A 31 0.132 -7.556 -15.949 1.00 54.43 N ATOM 0 H ARG A 31 -1.000 -12.947 -13.782 1.00 55.21 H new ATOM 0 HA ARG A 31 -2.199 -13.442 -16.446 1.00 44.12 H new ATOM 0 HB2 ARG A 31 -0.277 -12.283 -17.412 1.00 51.30 H new ATOM 0 HB3 ARG A 31 -1.143 -11.213 -16.327 1.00 51.30 H new ATOM 0 HG2 ARG A 31 1.169 -12.778 -15.219 1.00 21.41 H new ATOM 0 HG3 ARG A 31 1.518 -11.426 -16.279 1.00 21.41 H new ATOM 0 HD2 ARG A 31 -0.137 -11.325 -13.726 1.00 23.00 H new ATOM 0 HD3 ARG A 31 1.487 -10.701 -13.929 1.00 23.00 H new ATOM 0 HE ARG A 31 -0.979 -9.389 -14.686 1.00 51.24 H new ATOM 0 HH11 ARG A 31 2.413 -9.797 -15.581 1.00 33.44 H new ATOM 0 HH12 ARG A 31 2.509 -8.228 -16.386 1.00 33.44 H new ATOM 0 HH21 ARG A 31 -0.846 -7.374 -15.722 1.00 54.43 H new ATOM 0 HH22 ARG A 31 0.673 -6.863 -16.466 1.00 54.43 H new ATOM 455 N GLY A 32 -0.025 -14.915 -17.092 1.00 51.34 N ATOM 456 CA GLY A 32 0.792 -16.102 -17.265 1.00 11.31 C ATOM 457 C GLY A 32 2.046 -16.071 -16.414 1.00 41.12 C ATOM 458 O GLY A 32 2.635 -17.112 -16.128 1.00 25.11 O ATOM 0 H GLY A 32 -0.222 -14.402 -17.951 1.00 51.34 H new ATOM 0 HA2 GLY A 32 0.205 -16.984 -17.009 1.00 11.31 H new ATOM 0 HA3 GLY A 32 1.071 -16.198 -18.314 1.00 11.31 H new ATOM 462 N ASN A 33 2.456 -14.873 -16.011 1.00 2.25 N ATOM 463 CA ASN A 33 3.650 -14.710 -15.189 1.00 65.53 C ATOM 464 C ASN A 33 3.598 -15.622 -13.967 1.00 11.53 C ATOM 465 O ASN A 33 4.620 -15.897 -13.340 1.00 43.12 O ATOM 466 CB ASN A 33 3.796 -13.253 -14.747 1.00 45.03 C ATOM 467 CG ASN A 33 3.378 -13.041 -13.305 1.00 60.51 C ATOM 468 OD1 ASN A 33 2.275 -12.570 -13.030 1.00 53.41 O ATOM 469 ND2 ASN A 33 4.260 -13.391 -12.376 1.00 2.40 N ATOM 0 H ASN A 33 1.979 -14.001 -16.240 1.00 2.25 H new ATOM 0 HA ASN A 33 4.515 -14.988 -15.791 1.00 65.53 H new ATOM 0 HB2 ASN A 33 4.833 -12.941 -14.871 1.00 45.03 H new ATOM 0 HB3 ASN A 33 3.192 -12.618 -15.395 1.00 45.03 H new ATOM 0 HD21 ASN A 33 4.034 -13.273 -11.388 1.00 2.40 H new ATOM 0 HD22 ASN A 33 5.163 -13.778 -12.650 1.00 2.40 H new ATOM 476 N GLY A 34 2.398 -16.087 -13.633 1.00 72.02 N ATOM 477 CA GLY A 34 2.234 -16.962 -12.487 1.00 72.44 C ATOM 478 C GLY A 34 1.904 -16.201 -11.219 1.00 21.23 C ATOM 479 O GLY A 34 2.296 -16.606 -10.124 1.00 34.31 O ATOM 0 H GLY A 34 1.537 -15.873 -14.136 1.00 72.02 H new ATOM 0 HA2 GLY A 34 1.440 -17.680 -12.693 1.00 72.44 H new ATOM 0 HA3 GLY A 34 3.150 -17.533 -12.336 1.00 72.44 H new ATOM 483 N TYR A 35 1.184 -15.095 -11.365 1.00 12.20 N ATOM 484 CA TYR A 35 0.805 -14.273 -10.222 1.00 1.31 C ATOM 485 C TYR A 35 0.074 -13.013 -10.675 1.00 44.54 C ATOM 486 O TYR A 35 0.116 -12.645 -11.850 1.00 4.42 O ATOM 487 CB TYR A 35 2.043 -13.893 -9.408 1.00 1.21 C ATOM 488 CG TYR A 35 1.821 -12.721 -8.479 1.00 52.40 C ATOM 489 CD1 TYR A 35 1.304 -12.908 -7.203 1.00 61.00 C ATOM 490 CD2 TYR A 35 2.129 -11.425 -8.877 1.00 75.44 C ATOM 491 CE1 TYR A 35 1.099 -11.840 -6.352 1.00 14.24 C ATOM 492 CE2 TYR A 35 1.928 -10.351 -8.032 1.00 32.40 C ATOM 493 CZ TYR A 35 1.412 -10.564 -6.770 1.00 42.44 C ATOM 494 OH TYR A 35 1.210 -9.497 -5.925 1.00 24.14 O ATOM 0 H TYR A 35 0.851 -14.747 -12.264 1.00 12.20 H new ATOM 0 HA TYR A 35 0.131 -14.856 -9.595 1.00 1.31 H new ATOM 0 HB2 TYR A 35 2.361 -14.755 -8.822 1.00 1.21 H new ATOM 0 HB3 TYR A 35 2.858 -13.655 -10.092 1.00 1.21 H new ATOM 0 HD1 TYR A 35 1.058 -13.906 -6.871 1.00 61.00 H new ATOM 0 HD2 TYR A 35 2.533 -11.255 -9.864 1.00 75.44 H new ATOM 0 HE1 TYR A 35 0.695 -12.003 -5.364 1.00 14.24 H new ATOM 0 HE2 TYR A 35 2.173 -9.351 -8.357 1.00 32.40 H new ATOM 0 HH TYR A 35 0.467 -9.696 -5.318 1.00 24.14 H new ATOM 504 N CYS A 36 -0.595 -12.354 -9.735 1.00 71.03 N ATOM 505 CA CYS A 36 -1.336 -11.135 -10.035 1.00 43.32 C ATOM 506 C CYS A 36 -0.384 -9.981 -10.337 1.00 11.51 C ATOM 507 O CYS A 36 -0.266 -9.038 -9.555 1.00 33.45 O ATOM 508 CB CYS A 36 -2.247 -10.765 -8.863 1.00 73.52 C ATOM 509 SG CYS A 36 -3.984 -11.269 -9.085 1.00 20.13 S ATOM 0 H CYS A 36 -0.639 -12.644 -8.758 1.00 71.03 H new ATOM 0 HA CYS A 36 -1.948 -11.320 -10.918 1.00 43.32 H new ATOM 0 HB2 CYS A 36 -1.859 -11.227 -7.955 1.00 73.52 H new ATOM 0 HB3 CYS A 36 -2.209 -9.686 -8.713 1.00 73.52 H new ATOM 0 HG CYS A 36 -4.586 -10.421 -9.865 1.00 20.13 H new ATOM 514 N GLY A 37 0.293 -10.062 -11.478 1.00 42.02 N ATOM 515 CA GLY A 37 1.225 -9.019 -11.864 1.00 3.43 C ATOM 516 C GLY A 37 0.531 -7.709 -12.180 1.00 41.21 C ATOM 517 O GLY A 37 -0.372 -7.663 -13.015 1.00 71.42 O ATOM 0 H GLY A 37 0.213 -10.832 -12.142 1.00 42.02 H new ATOM 0 HA2 GLY A 37 1.943 -8.861 -11.059 1.00 3.43 H new ATOM 0 HA3 GLY A 37 1.791 -9.346 -12.736 1.00 3.43 H new