USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 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 18 CYS SG : rot 102:sc= -12.8! USER MOD Set 1.2: A 30 CYS SG : rot 92:sc= -12.6! USER MOD Set 2.1: A 24 CYS SG : rot -35:sc= -22.7! USER MOD Set 2.2: A 36 CYS SG : rot -77:sc= -19.3! USER MOD Single : A 13 THR OG1 : rot -71:sc= 0.162 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot -62:sc= -1.08 USER MOD Single : A 33 ASN : amide:sc= -5.29 K(o=-5.3,f=-12!) USER MOD Single : A 35 TYR OH : rot -23:sc= -0.815 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.560 -9.953 -3.211 1.00 55.54 N ATOM 125 CA ASP A 10 0.435 -10.861 -2.654 1.00 13.14 C ATOM 126 C ASP A 10 0.259 -10.999 -1.145 1.00 3.14 C ATOM 127 O ASP A 10 0.996 -10.393 -0.365 1.00 52.11 O ATOM 128 CB ASP A 10 1.846 -10.364 -2.972 1.00 54.32 C ATOM 129 CG ASP A 10 2.915 -11.144 -2.233 1.00 10.41 C ATOM 130 OD1 ASP A 10 3.244 -12.264 -2.675 1.00 42.13 O ATOM 131 OD2 ASP A 10 3.422 -10.634 -1.211 1.00 61.15 O ATOM 0 HA ASP A 10 0.293 -11.841 -3.110 1.00 13.14 H new ATOM 0 HB2 ASP A 10 2.021 -10.440 -4.045 1.00 54.32 H new ATOM 0 HB3 ASP A 10 1.924 -9.309 -2.710 1.00 54.32 H new ATOM 136 N LEU A 11 -0.721 -11.798 -0.739 1.00 21.51 N ATOM 137 CA LEU A 11 -0.994 -12.016 0.678 1.00 55.45 C ATOM 138 C LEU A 11 -1.123 -13.504 0.985 1.00 21.04 C ATOM 139 O LEU A 11 -0.221 -14.109 1.564 1.00 14.33 O ATOM 140 CB LEU A 11 -2.275 -11.286 1.088 1.00 61.04 C ATOM 141 CG LEU A 11 -2.792 -11.578 2.497 1.00 60.24 C ATOM 142 CD1 LEU A 11 -1.882 -10.949 3.540 1.00 13.13 C ATOM 143 CD2 LEU A 11 -4.219 -11.074 2.656 1.00 2.13 C ATOM 0 H LEU A 11 -1.340 -12.306 -1.371 1.00 21.51 H new ATOM 0 HA LEU A 11 -0.156 -11.617 1.250 1.00 55.45 H new ATOM 0 HB2 LEU A 11 -2.102 -10.213 1.001 1.00 61.04 H new ATOM 0 HB3 LEU A 11 -3.059 -11.541 0.375 1.00 61.04 H new ATOM 0 HG LEU A 11 -2.791 -12.657 2.648 1.00 60.24 H new ATOM 0 HD11 LEU A 11 -2.266 -11.167 4.537 1.00 13.13 H new ATOM 0 HD12 LEU A 11 -0.877 -11.359 3.440 1.00 13.13 H new ATOM 0 HD13 LEU A 11 -1.850 -9.870 3.392 1.00 13.13 H new ATOM 0 HD21 LEU A 11 -4.571 -11.290 3.665 1.00 2.13 H new ATOM 0 HD22 LEU A 11 -4.246 -9.998 2.485 1.00 2.13 H new ATOM 0 HD23 LEU A 11 -4.864 -11.573 1.932 1.00 2.13 H new ATOM 155 N GLY A 12 -2.250 -14.090 0.592 1.00 41.42 N ATOM 156 CA GLY A 12 -2.475 -15.503 0.833 1.00 42.14 C ATOM 157 C GLY A 12 -1.982 -16.371 -0.308 1.00 25.00 C ATOM 158 O GLY A 12 -0.838 -16.243 -0.747 1.00 10.20 O ATOM 0 H GLY A 12 -3.011 -13.611 0.111 1.00 41.42 H new ATOM 0 HA2 GLY A 12 -1.970 -15.796 1.753 1.00 42.14 H new ATOM 0 HA3 GLY A 12 -3.540 -15.678 0.984 1.00 42.14 H new ATOM 162 N THR A 13 -2.845 -17.260 -0.790 1.00 10.33 N ATOM 163 CA THR A 13 -2.490 -18.155 -1.884 1.00 13.31 C ATOM 164 C THR A 13 -2.172 -17.372 -3.153 1.00 22.32 C ATOM 165 O THR A 13 -1.481 -17.869 -4.044 1.00 2.44 O ATOM 166 CB THR A 13 -3.623 -19.155 -2.182 1.00 14.43 C ATOM 167 OG1 THR A 13 -4.747 -18.888 -1.335 1.00 71.10 O ATOM 168 CG2 THR A 13 -3.152 -20.585 -1.971 1.00 63.54 C ATOM 0 H THR A 13 -3.795 -17.379 -0.439 1.00 10.33 H new ATOM 0 HA THR A 13 -1.604 -18.705 -1.568 1.00 13.31 H new ATOM 0 HB THR A 13 -3.917 -19.036 -3.225 1.00 14.43 H new ATOM 0 HG1 THR A 13 -4.531 -19.146 -0.414 1.00 71.10 H new ATOM 0 HG21 THR A 13 -3.969 -21.273 -2.188 1.00 63.54 H new ATOM 0 HG22 THR A 13 -2.315 -20.795 -2.637 1.00 63.54 H new ATOM 0 HG23 THR A 13 -2.833 -20.714 -0.937 1.00 63.54 H new ATOM 176 N LEU A 14 -2.679 -16.147 -3.229 1.00 43.24 N ATOM 177 CA LEU A 14 -2.447 -15.294 -4.390 1.00 73.34 C ATOM 178 C LEU A 14 -0.970 -14.936 -4.517 1.00 51.20 C ATOM 179 O LEU A 14 -0.531 -14.419 -5.546 1.00 35.24 O ATOM 180 CB LEU A 14 -3.286 -14.019 -4.287 1.00 32.31 C ATOM 181 CG LEU A 14 -3.223 -13.075 -5.488 1.00 3.23 C ATOM 182 CD1 LEU A 14 -2.062 -12.103 -5.342 1.00 12.13 C ATOM 183 CD2 LEU A 14 -3.099 -13.865 -6.782 1.00 71.31 C ATOM 0 H LEU A 14 -3.253 -15.722 -2.501 1.00 43.24 H new ATOM 0 HA LEU A 14 -2.745 -15.847 -5.281 1.00 73.34 H new ATOM 0 HB2 LEU A 14 -4.326 -14.304 -4.129 1.00 32.31 H new ATOM 0 HB3 LEU A 14 -2.968 -13.469 -3.401 1.00 32.31 H new ATOM 0 HG LEU A 14 -4.149 -12.501 -5.524 1.00 3.23 H new ATOM 0 HD11 LEU A 14 -2.033 -11.439 -6.206 1.00 12.13 H new ATOM 0 HD12 LEU A 14 -2.193 -11.513 -4.435 1.00 12.13 H new ATOM 0 HD13 LEU A 14 -1.127 -12.660 -5.280 1.00 12.13 H new ATOM 0 HD21 LEU A 14 -3.056 -13.176 -7.626 1.00 71.31 H new ATOM 0 HD22 LEU A 14 -2.189 -14.465 -6.756 1.00 71.31 H new ATOM 0 HD23 LEU A 14 -3.963 -14.520 -6.892 1.00 71.31 H new ATOM 195 N LEU A 15 -0.207 -15.215 -3.466 1.00 41.12 N ATOM 196 CA LEU A 15 1.223 -14.924 -3.460 1.00 74.20 C ATOM 197 C LEU A 15 1.855 -15.274 -4.803 1.00 63.11 C ATOM 198 O LEU A 15 2.771 -14.593 -5.266 1.00 72.51 O ATOM 199 CB LEU A 15 1.916 -15.700 -2.339 1.00 61.30 C ATOM 200 CG LEU A 15 2.683 -14.861 -1.316 1.00 71.04 C ATOM 201 CD1 LEU A 15 2.492 -15.421 0.085 1.00 62.35 C ATOM 202 CD2 LEU A 15 4.161 -14.805 -1.674 1.00 0.54 C ATOM 0 H LEU A 15 -0.554 -15.642 -2.607 1.00 41.12 H new ATOM 0 HA LEU A 15 1.351 -13.856 -3.287 1.00 74.20 H new ATOM 0 HB2 LEU A 15 1.163 -16.284 -1.809 1.00 61.30 H new ATOM 0 HB3 LEU A 15 2.610 -16.409 -2.790 1.00 61.30 H new ATOM 0 HG LEU A 15 2.286 -13.846 -1.336 1.00 71.04 H new ATOM 0 HD11 LEU A 15 3.045 -14.811 0.799 1.00 62.35 H new ATOM 0 HD12 LEU A 15 1.432 -15.408 0.341 1.00 62.35 H new ATOM 0 HD13 LEU A 15 2.861 -16.446 0.121 1.00 62.35 H new ATOM 0 HD21 LEU A 15 4.692 -14.204 -0.936 1.00 0.54 H new ATOM 0 HD22 LEU A 15 4.572 -15.815 -1.683 1.00 0.54 H new ATOM 0 HD23 LEU A 15 4.280 -14.356 -2.660 1.00 0.54 H new ATOM 214 N PHE A 16 1.360 -16.339 -5.425 1.00 53.43 N ATOM 215 CA PHE A 16 1.876 -16.779 -6.716 1.00 55.54 C ATOM 216 C PHE A 16 0.851 -17.643 -7.446 1.00 10.25 C ATOM 217 O PHE A 16 -0.228 -17.920 -6.922 1.00 12.11 O ATOM 218 CB PHE A 16 3.178 -17.560 -6.530 1.00 11.41 C ATOM 219 CG PHE A 16 4.363 -16.687 -6.229 1.00 15.33 C ATOM 220 CD1 PHE A 16 4.706 -15.645 -7.076 1.00 34.31 C ATOM 221 CD2 PHE A 16 5.133 -16.907 -5.098 1.00 74.02 C ATOM 222 CE1 PHE A 16 5.796 -14.841 -6.801 1.00 74.24 C ATOM 223 CE2 PHE A 16 6.224 -16.106 -4.818 1.00 54.22 C ATOM 224 CZ PHE A 16 6.555 -15.071 -5.671 1.00 12.14 C ATOM 0 H PHE A 16 0.602 -16.913 -5.056 1.00 53.43 H new ATOM 0 HA PHE A 16 2.075 -15.894 -7.320 1.00 55.54 H new ATOM 0 HB2 PHE A 16 3.050 -18.277 -5.719 1.00 11.41 H new ATOM 0 HB3 PHE A 16 3.380 -18.134 -7.434 1.00 11.41 H new ATOM 0 HD1 PHE A 16 4.115 -15.459 -7.961 1.00 34.31 H new ATOM 0 HD2 PHE A 16 4.878 -17.714 -4.427 1.00 74.02 H new ATOM 0 HE1 PHE A 16 6.054 -14.033 -7.470 1.00 74.24 H new ATOM 0 HE2 PHE A 16 6.817 -16.289 -3.934 1.00 54.22 H new ATOM 0 HZ PHE A 16 7.406 -14.443 -5.454 1.00 12.14 H new ATOM 234 N ARG A 17 1.197 -18.065 -8.657 1.00 41.03 N ATOM 235 CA ARG A 17 0.308 -18.896 -9.460 1.00 13.03 C ATOM 236 C ARG A 17 -1.104 -18.317 -9.483 1.00 1.04 C ATOM 237 O ARG A 17 -2.078 -19.036 -9.706 1.00 30.42 O ATOM 238 CB ARG A 17 0.276 -20.324 -8.911 1.00 40.32 C ATOM 239 CG ARG A 17 -0.502 -21.295 -9.784 1.00 41.55 C ATOM 240 CD ARG A 17 -1.648 -21.937 -9.019 1.00 11.20 C ATOM 241 NE ARG A 17 -2.882 -21.962 -9.800 1.00 41.20 N ATOM 242 CZ ARG A 17 -3.885 -22.799 -9.563 1.00 32.44 C ATOM 243 NH1 ARG A 17 -3.801 -23.676 -8.571 1.00 51.32 N ATOM 244 NH2 ARG A 17 -4.976 -22.761 -10.317 1.00 62.14 N ATOM 0 H ARG A 17 2.087 -17.845 -9.104 1.00 41.03 H new ATOM 0 HA ARG A 17 0.692 -18.914 -10.480 1.00 13.03 H new ATOM 0 HB2 ARG A 17 1.299 -20.685 -8.802 1.00 40.32 H new ATOM 0 HB3 ARG A 17 -0.165 -20.311 -7.914 1.00 40.32 H new ATOM 0 HG2 ARG A 17 -0.894 -20.769 -10.655 1.00 41.55 H new ATOM 0 HG3 ARG A 17 0.169 -22.070 -10.155 1.00 41.55 H new ATOM 0 HD2 ARG A 17 -1.374 -22.955 -8.742 1.00 11.20 H new ATOM 0 HD3 ARG A 17 -1.817 -21.389 -8.092 1.00 11.20 H new ATOM 0 HE ARG A 17 -2.979 -21.300 -10.570 1.00 41.20 H new ATOM 0 HH11 ARG A 17 -2.964 -23.708 -7.988 1.00 51.32 H new ATOM 0 HH12 ARG A 17 -4.573 -24.318 -8.391 1.00 51.32 H new ATOM 0 HH21 ARG A 17 -5.045 -22.088 -11.080 1.00 62.14 H new ATOM 0 HH22 ARG A 17 -5.746 -23.405 -10.133 1.00 62.14 H new ATOM 258 N CYS A 18 -1.207 -17.013 -9.250 1.00 3.21 N ATOM 259 CA CYS A 18 -2.498 -16.336 -9.242 1.00 70.35 C ATOM 260 C CYS A 18 -3.603 -17.268 -9.732 1.00 31.15 C ATOM 261 O CYS A 18 -3.729 -17.524 -10.929 1.00 44.12 O ATOM 262 CB CYS A 18 -2.446 -15.084 -10.120 1.00 33.00 C ATOM 263 SG CYS A 18 -1.809 -15.380 -11.801 1.00 12.32 S ATOM 0 H CYS A 18 -0.411 -16.403 -9.064 1.00 3.21 H new ATOM 0 HA CYS A 18 -2.721 -16.043 -8.216 1.00 70.35 H new ATOM 0 HB2 CYS A 18 -3.448 -14.662 -10.192 1.00 33.00 H new ATOM 0 HB3 CYS A 18 -1.820 -14.337 -9.632 1.00 33.00 H new ATOM 0 HG CYS A 18 -2.802 -15.432 -12.638 1.00 12.32 H new ATOM 268 N ARG A 19 -4.402 -17.772 -8.796 1.00 44.12 N ATOM 269 CA ARG A 19 -5.495 -18.676 -9.131 1.00 53.23 C ATOM 270 C ARG A 19 -6.521 -17.981 -10.022 1.00 34.02 C ATOM 271 O ARG A 19 -7.376 -18.631 -10.625 1.00 2.23 O ATOM 272 CB ARG A 19 -6.172 -19.186 -7.858 1.00 21.04 C ATOM 273 CG ARG A 19 -6.032 -18.243 -6.674 1.00 23.01 C ATOM 274 CD ARG A 19 -4.889 -18.660 -5.762 1.00 20.35 C ATOM 275 NE ARG A 19 -4.910 -20.093 -5.478 1.00 50.20 N ATOM 276 CZ ARG A 19 -3.833 -20.789 -5.131 1.00 35.14 C ATOM 277 NH1 ARG A 19 -2.657 -20.188 -5.024 1.00 2.52 N ATOM 278 NH2 ARG A 19 -3.933 -22.090 -4.889 1.00 2.05 N ATOM 0 H ARG A 19 -4.312 -17.569 -7.800 1.00 44.12 H new ATOM 0 HA ARG A 19 -5.079 -19.523 -9.677 1.00 53.23 H new ATOM 0 HB2 ARG A 19 -7.231 -19.348 -8.060 1.00 21.04 H new ATOM 0 HB3 ARG A 19 -5.746 -20.154 -7.593 1.00 21.04 H new ATOM 0 HG2 ARG A 19 -5.860 -17.229 -7.034 1.00 23.01 H new ATOM 0 HG3 ARG A 19 -6.963 -18.227 -6.108 1.00 23.01 H new ATOM 0 HD2 ARG A 19 -3.939 -18.397 -6.228 1.00 20.35 H new ATOM 0 HD3 ARG A 19 -4.950 -18.104 -4.826 1.00 20.35 H new ATOM 0 HE ARG A 19 -5.800 -20.586 -5.550 1.00 50.20 H new ATOM 0 HH11 ARG A 19 -2.577 -19.188 -5.208 1.00 2.52 H new ATOM 0 HH12 ARG A 19 -1.832 -20.725 -4.757 1.00 2.52 H new ATOM 0 HH21 ARG A 19 -4.837 -22.556 -4.969 1.00 2.05 H new ATOM 0 HH22 ARG A 19 -3.106 -22.624 -4.623 1.00 2.05 H new ATOM 292 N ARG A 20 -6.431 -16.657 -10.099 1.00 23.44 N ATOM 293 CA ARG A 20 -7.352 -15.875 -10.914 1.00 1.44 C ATOM 294 C ARG A 20 -7.170 -14.381 -10.657 1.00 71.44 C ATOM 295 O ARG A 20 -6.885 -13.964 -9.535 1.00 30.23 O ATOM 296 CB ARG A 20 -8.797 -16.281 -10.621 1.00 13.14 C ATOM 297 CG ARG A 20 -9.827 -15.442 -11.359 1.00 15.23 C ATOM 298 CD ARG A 20 -10.896 -16.311 -12.003 1.00 62.21 C ATOM 299 NE ARG A 20 -11.735 -15.553 -12.927 1.00 42.21 N ATOM 300 CZ ARG A 20 -12.803 -16.058 -13.534 1.00 31.34 C ATOM 301 NH1 ARG A 20 -13.161 -17.316 -13.314 1.00 41.04 N ATOM 302 NH2 ARG A 20 -13.516 -15.305 -14.361 1.00 13.00 N ATOM 0 H ARG A 20 -5.729 -16.104 -9.607 1.00 23.44 H new ATOM 0 HA ARG A 20 -7.131 -16.076 -11.962 1.00 1.44 H new ATOM 0 HB2 ARG A 20 -8.933 -17.328 -10.891 1.00 13.14 H new ATOM 0 HB3 ARG A 20 -8.977 -16.202 -9.549 1.00 13.14 H new ATOM 0 HG2 ARG A 20 -10.294 -14.744 -10.665 1.00 15.23 H new ATOM 0 HG3 ARG A 20 -9.331 -14.846 -12.125 1.00 15.23 H new ATOM 0 HD2 ARG A 20 -10.421 -17.134 -12.537 1.00 62.21 H new ATOM 0 HD3 ARG A 20 -11.520 -16.753 -11.226 1.00 62.21 H new ATOM 0 HE ARG A 20 -11.487 -14.582 -13.117 1.00 42.21 H new ATOM 0 HH11 ARG A 20 -12.616 -17.898 -12.678 1.00 41.04 H new ATOM 0 HH12 ARG A 20 -13.982 -17.702 -13.781 1.00 41.04 H new ATOM 0 HH21 ARG A 20 -13.244 -14.337 -14.532 1.00 13.00 H new ATOM 0 HH22 ARG A 20 -14.336 -15.694 -14.826 1.00 13.00 H new ATOM 316 N ASP A 21 -7.336 -13.582 -11.705 1.00 75.13 N ATOM 317 CA ASP A 21 -7.191 -12.135 -11.594 1.00 74.32 C ATOM 318 C ASP A 21 -8.020 -11.594 -10.433 1.00 41.33 C ATOM 319 O ASP A 21 -7.718 -10.535 -9.883 1.00 24.13 O ATOM 320 CB ASP A 21 -7.614 -11.457 -12.898 1.00 62.34 C ATOM 321 CG ASP A 21 -8.968 -11.933 -13.386 1.00 71.22 C ATOM 322 OD1 ASP A 21 -9.034 -13.032 -13.977 1.00 43.43 O ATOM 323 OD2 ASP A 21 -9.962 -11.208 -13.176 1.00 54.22 O ATOM 0 H ASP A 21 -7.571 -13.912 -12.641 1.00 75.13 H new ATOM 0 HA ASP A 21 -6.141 -11.913 -11.402 1.00 74.32 H new ATOM 0 HB2 ASP A 21 -7.644 -10.378 -12.750 1.00 62.34 H new ATOM 0 HB3 ASP A 21 -6.865 -11.653 -13.665 1.00 62.34 H new ATOM 328 N SER A 22 -9.067 -12.327 -10.067 1.00 44.33 N ATOM 329 CA SER A 22 -9.942 -11.918 -8.975 1.00 41.52 C ATOM 330 C SER A 22 -9.171 -11.842 -7.661 1.00 14.04 C ATOM 331 O SER A 22 -9.530 -11.082 -6.761 1.00 33.33 O ATOM 332 CB SER A 22 -11.112 -12.894 -8.838 1.00 51.43 C ATOM 333 OG SER A 22 -10.752 -14.014 -8.048 1.00 51.34 O ATOM 0 H SER A 22 -9.330 -13.207 -10.511 1.00 44.33 H new ATOM 0 HA SER A 22 -10.331 -10.926 -9.206 1.00 41.52 H new ATOM 0 HB2 SER A 22 -11.963 -12.385 -8.386 1.00 51.43 H new ATOM 0 HB3 SER A 22 -11.428 -13.228 -9.826 1.00 51.43 H new ATOM 0 HG SER A 22 -11.517 -14.622 -7.974 1.00 51.34 H new ATOM 339 N ASP A 23 -8.111 -12.635 -7.558 1.00 22.14 N ATOM 340 CA ASP A 23 -7.288 -12.659 -6.354 1.00 45.31 C ATOM 341 C ASP A 23 -6.487 -11.367 -6.218 1.00 15.03 C ATOM 342 O ASP A 23 -5.880 -11.107 -5.179 1.00 23.43 O ATOM 343 CB ASP A 23 -6.340 -13.859 -6.382 1.00 34.33 C ATOM 344 CG ASP A 23 -7.074 -15.171 -6.577 1.00 74.33 C ATOM 345 OD1 ASP A 23 -7.582 -15.722 -5.578 1.00 20.41 O ATOM 346 OD2 ASP A 23 -7.142 -15.647 -7.730 1.00 11.41 O ATOM 0 H ASP A 23 -7.801 -13.270 -8.294 1.00 22.14 H new ATOM 0 HA ASP A 23 -7.950 -12.749 -5.493 1.00 45.31 H new ATOM 0 HB2 ASP A 23 -5.616 -13.728 -7.186 1.00 34.33 H new ATOM 0 HB3 ASP A 23 -5.777 -13.896 -5.449 1.00 34.33 H new ATOM 351 N CYS A 24 -6.491 -10.561 -7.274 1.00 0.52 N ATOM 352 CA CYS A 24 -5.765 -9.296 -7.274 1.00 22.44 C ATOM 353 C CYS A 24 -6.679 -8.144 -6.866 1.00 64.21 C ATOM 354 O CYS A 24 -7.889 -8.171 -7.088 1.00 53.21 O ATOM 355 CB CYS A 24 -5.170 -9.026 -8.657 1.00 53.51 C ATOM 356 SG CYS A 24 -4.615 -10.523 -9.534 1.00 1.32 S ATOM 0 H CYS A 24 -6.989 -10.761 -8.141 1.00 0.52 H new ATOM 0 HA CYS A 24 -4.957 -9.369 -6.547 1.00 22.44 H new ATOM 0 HB2 CYS A 24 -5.915 -8.515 -9.268 1.00 53.51 H new ATOM 0 HB3 CYS A 24 -4.325 -8.346 -8.550 1.00 53.51 H new ATOM 0 HG CYS A 24 -4.131 -11.373 -8.678 1.00 1.32 H new ATOM 361 N PRO A 25 -6.087 -7.107 -6.255 1.00 65.14 N ATOM 362 CA PRO A 25 -6.828 -5.925 -5.805 1.00 22.53 C ATOM 363 C PRO A 25 -7.332 -5.079 -6.968 1.00 40.34 C ATOM 364 O PRO A 25 -8.495 -5.171 -7.358 1.00 14.14 O ATOM 365 CB PRO A 25 -5.793 -5.148 -4.987 1.00 33.53 C ATOM 366 CG PRO A 25 -4.477 -5.574 -5.539 1.00 23.14 C ATOM 367 CD PRO A 25 -4.648 -7.008 -5.958 1.00 43.14 C ATOM 0 HA PRO A 25 -7.722 -6.194 -5.242 1.00 22.53 H new ATOM 0 HB2 PRO A 25 -5.935 -4.072 -5.088 1.00 33.53 H new ATOM 0 HB3 PRO A 25 -5.871 -5.381 -3.925 1.00 33.53 H new ATOM 0 HG2 PRO A 25 -4.189 -4.952 -6.386 1.00 23.14 H new ATOM 0 HG3 PRO A 25 -3.690 -5.477 -4.791 1.00 23.14 H new ATOM 0 HD2 PRO A 25 -4.040 -7.247 -6.831 1.00 43.14 H new ATOM 0 HD3 PRO A 25 -4.353 -7.696 -5.166 1.00 43.14 H new ATOM 375 N GLY A 26 -6.448 -4.253 -7.521 1.00 23.43 N ATOM 376 CA GLY A 26 -6.822 -3.402 -8.635 1.00 34.41 C ATOM 377 C GLY A 26 -5.992 -3.671 -9.874 1.00 42.42 C ATOM 378 O GLY A 26 -6.126 -4.719 -10.504 1.00 42.04 O ATOM 0 H GLY A 26 -5.479 -4.159 -7.217 1.00 23.43 H new ATOM 0 HA2 GLY A 26 -7.876 -3.555 -8.867 1.00 34.41 H new ATOM 0 HA3 GLY A 26 -6.708 -2.358 -8.345 1.00 34.41 H new ATOM 382 N ALA A 27 -5.132 -2.720 -10.226 1.00 13.14 N ATOM 383 CA ALA A 27 -4.277 -2.859 -11.398 1.00 3.25 C ATOM 384 C ALA A 27 -3.752 -4.285 -11.528 1.00 52.34 C ATOM 385 O ALA A 27 -4.295 -5.090 -12.285 1.00 52.15 O ATOM 386 CB ALA A 27 -3.120 -1.873 -11.326 1.00 63.21 C ATOM 0 H ALA A 27 -5.009 -1.845 -9.716 1.00 13.14 H new ATOM 0 HA ALA A 27 -4.875 -2.638 -12.282 1.00 3.25 H new ATOM 0 HB1 ALA A 27 -2.489 -1.987 -12.207 1.00 63.21 H new ATOM 0 HB2 ALA A 27 -3.510 -0.856 -11.289 1.00 63.21 H new ATOM 0 HB3 ALA A 27 -2.531 -2.068 -10.430 1.00 63.21 H new ATOM 392 N CYS A 28 -2.693 -4.591 -10.787 1.00 1.21 N ATOM 393 CA CYS A 28 -2.094 -5.919 -10.820 1.00 65.45 C ATOM 394 C CYS A 28 -3.145 -6.983 -11.125 1.00 44.23 C ATOM 395 O CYS A 28 -4.184 -7.048 -10.469 1.00 33.43 O ATOM 396 CB CYS A 28 -1.412 -6.228 -9.486 1.00 21.10 C ATOM 397 SG CYS A 28 -2.182 -5.412 -8.051 1.00 53.32 S ATOM 0 H CYS A 28 -2.232 -3.936 -10.156 1.00 1.21 H new ATOM 0 HA CYS A 28 -1.347 -5.933 -11.614 1.00 65.45 H new ATOM 0 HB2 CYS A 28 -1.422 -7.306 -9.326 1.00 21.10 H new ATOM 0 HB3 CYS A 28 -0.367 -5.924 -9.546 1.00 21.10 H new ATOM 0 HG CYS A 28 -2.101 -4.122 -8.190 1.00 53.32 H new ATOM 402 N ILE A 29 -2.866 -7.813 -12.125 1.00 3.14 N ATOM 403 CA ILE A 29 -3.786 -8.874 -12.515 1.00 41.33 C ATOM 404 C ILE A 29 -3.051 -10.196 -12.709 1.00 3.52 C ATOM 405 O ILE A 29 -1.830 -10.222 -12.866 1.00 23.31 O ATOM 406 CB ILE A 29 -4.534 -8.520 -13.814 1.00 63.14 C ATOM 407 CG1 ILE A 29 -3.552 -8.012 -14.872 1.00 5.32 C ATOM 408 CG2 ILE A 29 -5.610 -7.480 -13.540 1.00 21.31 C ATOM 409 CD1 ILE A 29 -4.215 -7.615 -16.172 1.00 12.53 C ATOM 0 H ILE A 29 -2.011 -7.771 -12.679 1.00 3.14 H new ATOM 0 HA ILE A 29 -4.509 -8.979 -11.706 1.00 41.33 H new ATOM 0 HB ILE A 29 -5.016 -9.421 -14.195 1.00 63.14 H new ATOM 0 HG12 ILE A 29 -3.012 -7.154 -14.472 1.00 5.32 H new ATOM 0 HG13 ILE A 29 -2.813 -8.788 -15.073 1.00 5.32 H new ATOM 0 HG21 ILE A 29 -6.129 -7.241 -14.468 1.00 21.31 H new ATOM 0 HG22 ILE A 29 -6.323 -7.876 -12.817 1.00 21.31 H new ATOM 0 HG23 ILE A 29 -5.150 -6.577 -13.139 1.00 21.31 H new ATOM 0 HD11 ILE A 29 -3.458 -7.265 -16.874 1.00 12.53 H new ATOM 0 HD12 ILE A 29 -4.732 -8.477 -16.595 1.00 12.53 H new ATOM 0 HD13 ILE A 29 -4.933 -6.817 -15.985 1.00 12.53 H new ATOM 421 N CYS A 30 -3.802 -11.291 -12.698 1.00 73.32 N ATOM 422 CA CYS A 30 -3.224 -12.618 -12.874 1.00 3.21 C ATOM 423 C CYS A 30 -2.809 -12.842 -14.325 1.00 63.41 C ATOM 424 O CYS A 30 -3.649 -12.873 -15.224 1.00 72.12 O ATOM 425 CB CYS A 30 -4.223 -13.694 -12.445 1.00 52.04 C ATOM 426 SG CYS A 30 -3.799 -15.372 -13.015 1.00 1.35 S ATOM 0 H CYS A 30 -4.814 -11.286 -12.569 1.00 73.32 H new ATOM 0 HA CYS A 30 -2.336 -12.686 -12.246 1.00 3.21 H new ATOM 0 HB2 CYS A 30 -4.292 -13.698 -11.357 1.00 52.04 H new ATOM 0 HB3 CYS A 30 -5.210 -13.431 -12.826 1.00 52.04 H new ATOM 0 HG CYS A 30 -3.094 -15.975 -12.104 1.00 1.35 H new ATOM 431 N ARG A 31 -1.507 -12.999 -14.545 1.00 74.12 N ATOM 432 CA ARG A 31 -0.981 -13.220 -15.886 1.00 45.15 C ATOM 433 C ARG A 31 -0.107 -14.470 -15.928 1.00 61.34 C ATOM 434 O ARG A 31 0.121 -15.115 -14.906 1.00 22.22 O ATOM 435 CB ARG A 31 -0.173 -12.005 -16.347 1.00 1.14 C ATOM 436 CG ARG A 31 1.051 -11.727 -15.490 1.00 22.14 C ATOM 437 CD ARG A 31 0.720 -10.804 -14.328 1.00 11.33 C ATOM 438 NE ARG A 31 0.164 -9.532 -14.781 1.00 0.51 N ATOM 439 CZ ARG A 31 0.876 -8.598 -15.402 1.00 3.23 C ATOM 440 NH1 ARG A 31 2.165 -8.793 -15.642 1.00 64.22 N ATOM 441 NH2 ARG A 31 0.299 -7.466 -15.784 1.00 11.23 N ATOM 0 H ARG A 31 -0.798 -12.977 -13.812 1.00 74.12 H new ATOM 0 HA ARG A 31 -1.825 -13.364 -16.561 1.00 45.15 H new ATOM 0 HB2 ARG A 31 0.144 -12.160 -17.378 1.00 1.14 H new ATOM 0 HB3 ARG A 31 -0.818 -11.126 -16.340 1.00 1.14 H new ATOM 0 HG2 ARG A 31 1.450 -12.667 -15.107 1.00 22.14 H new ATOM 0 HG3 ARG A 31 1.831 -11.276 -16.103 1.00 22.14 H new ATOM 0 HD2 ARG A 31 0.007 -11.296 -13.666 1.00 11.33 H new ATOM 0 HD3 ARG A 31 1.622 -10.618 -13.744 1.00 11.33 H new ATOM 0 HE ARG A 31 -0.825 -9.351 -14.611 1.00 0.51 H new ATOM 0 HH11 ARG A 31 2.612 -9.662 -15.350 1.00 64.22 H new ATOM 0 HH12 ARG A 31 2.709 -8.074 -16.119 1.00 64.22 H new ATOM 0 HH21 ARG A 31 -0.693 -7.312 -15.601 1.00 11.23 H new ATOM 0 HH22 ARG A 31 0.847 -6.750 -16.261 1.00 11.23 H new ATOM 455 N GLY A 32 0.379 -14.807 -17.119 1.00 60.14 N ATOM 456 CA GLY A 32 1.221 -15.979 -17.273 1.00 21.04 C ATOM 457 C GLY A 32 2.455 -15.925 -16.394 1.00 45.24 C ATOM 458 O GLY A 32 3.077 -16.951 -16.122 1.00 42.14 O ATOM 0 H GLY A 32 0.204 -14.289 -17.980 1.00 60.14 H new ATOM 0 HA2 GLY A 32 0.644 -16.871 -17.030 1.00 21.04 H new ATOM 0 HA3 GLY A 32 1.525 -16.070 -18.316 1.00 21.04 H new ATOM 462 N ASN A 33 2.812 -14.724 -15.951 1.00 42.32 N ATOM 463 CA ASN A 33 3.982 -14.539 -15.100 1.00 63.44 C ATOM 464 C ASN A 33 3.929 -15.471 -13.893 1.00 65.25 C ATOM 465 O ASN A 33 4.940 -15.706 -13.232 1.00 41.33 O ATOM 466 CB ASN A 33 4.075 -13.086 -14.633 1.00 13.44 C ATOM 467 CG ASN A 33 3.609 -12.908 -13.200 1.00 61.33 C ATOM 468 OD1 ASN A 33 2.479 -12.488 -12.951 1.00 4.44 O ATOM 469 ND2 ASN A 33 4.481 -13.229 -12.251 1.00 74.21 N ATOM 0 H ASN A 33 2.308 -13.864 -16.167 1.00 42.32 H new ATOM 0 HA ASN A 33 4.868 -14.782 -15.686 1.00 63.44 H new ATOM 0 HB2 ASN A 33 5.106 -12.744 -14.722 1.00 13.44 H new ATOM 0 HB3 ASN A 33 3.473 -12.457 -15.289 1.00 13.44 H new ATOM 0 HD21 ASN A 33 4.225 -13.131 -11.269 1.00 74.21 H new ATOM 0 HD22 ASN A 33 5.407 -13.573 -12.505 1.00 74.21 H new ATOM 476 N GLY A 34 2.742 -16.001 -13.613 1.00 5.33 N ATOM 477 CA GLY A 34 2.580 -16.901 -12.486 1.00 74.24 C ATOM 478 C GLY A 34 2.190 -16.174 -11.215 1.00 23.35 C ATOM 479 O GLY A 34 2.572 -16.581 -10.117 1.00 62.30 O ATOM 0 H GLY A 34 1.891 -15.823 -14.146 1.00 5.33 H new ATOM 0 HA2 GLY A 34 1.818 -17.643 -12.724 1.00 74.24 H new ATOM 0 HA3 GLY A 34 3.512 -17.442 -12.320 1.00 74.24 H new ATOM 483 N TYR A 35 1.430 -15.095 -11.361 1.00 60.00 N ATOM 484 CA TYR A 35 0.992 -14.307 -10.215 1.00 24.11 C ATOM 485 C TYR A 35 0.233 -13.063 -10.667 1.00 23.22 C ATOM 486 O TYR A 35 0.292 -12.675 -11.834 1.00 73.51 O ATOM 487 CB TYR A 35 2.194 -13.902 -9.359 1.00 71.12 C ATOM 488 CG TYR A 35 1.911 -12.747 -8.426 1.00 53.40 C ATOM 489 CD1 TYR A 35 1.370 -12.963 -7.165 1.00 14.22 C ATOM 490 CD2 TYR A 35 2.185 -11.438 -8.806 1.00 22.44 C ATOM 491 CE1 TYR A 35 1.109 -11.910 -6.309 1.00 54.04 C ATOM 492 CE2 TYR A 35 1.929 -10.379 -7.956 1.00 71.51 C ATOM 493 CZ TYR A 35 1.390 -10.620 -6.709 1.00 61.35 C ATOM 494 OH TYR A 35 1.133 -9.569 -5.860 1.00 11.12 O ATOM 0 H TYR A 35 1.104 -14.746 -12.262 1.00 60.00 H new ATOM 0 HA TYR A 35 0.320 -14.923 -9.618 1.00 24.11 H new ATOM 0 HB2 TYR A 35 2.517 -14.762 -8.772 1.00 71.12 H new ATOM 0 HB3 TYR A 35 3.022 -13.634 -10.015 1.00 71.12 H new ATOM 0 HD1 TYR A 35 1.149 -13.972 -6.848 1.00 14.22 H new ATOM 0 HD2 TYR A 35 2.605 -11.246 -9.782 1.00 22.44 H new ATOM 0 HE1 TYR A 35 0.687 -12.096 -5.332 1.00 54.04 H new ATOM 0 HE2 TYR A 35 2.150 -9.368 -8.266 1.00 71.51 H new ATOM 0 HH TYR A 35 0.448 -9.833 -5.211 1.00 11.12 H new ATOM 504 N CYS A 36 -0.479 -12.441 -9.733 1.00 62.13 N ATOM 505 CA CYS A 36 -1.250 -11.241 -10.032 1.00 53.25 C ATOM 506 C CYS A 36 -0.330 -10.045 -10.261 1.00 23.41 C ATOM 507 O CYS A 36 -0.265 -9.132 -9.439 1.00 22.52 O ATOM 508 CB CYS A 36 -2.224 -10.938 -8.892 1.00 54.12 C ATOM 509 SG CYS A 36 -3.972 -11.239 -9.308 1.00 13.21 S ATOM 0 H CYS A 36 -0.538 -12.749 -8.762 1.00 62.13 H new ATOM 0 HA CYS A 36 -1.816 -11.422 -10.946 1.00 53.25 H new ATOM 0 HB2 CYS A 36 -1.957 -11.547 -8.029 1.00 54.12 H new ATOM 0 HB3 CYS A 36 -2.106 -9.896 -8.595 1.00 54.12 H new ATOM 0 HG CYS A 36 -4.418 -10.263 -10.042 1.00 13.21 H new ATOM 514 N GLY A 37 0.381 -10.059 -11.385 1.00 11.33 N ATOM 515 CA GLY A 37 1.288 -8.971 -11.702 1.00 21.24 C ATOM 516 C GLY A 37 0.560 -7.669 -11.972 1.00 24.23 C ATOM 517 O GLY A 37 -0.245 -7.581 -12.898 1.00 71.43 O ATOM 0 H GLY A 37 0.345 -10.804 -12.081 1.00 11.33 H new ATOM 0 HA2 GLY A 37 1.984 -8.830 -10.875 1.00 21.24 H new ATOM 0 HA3 GLY A 37 1.881 -9.240 -12.576 1.00 21.24 H new