USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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 Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= -1.46 USER MOD Single : A 33 ASN : amide:sc= -5.67 K(o=-5.7,f=-11!) USER MOD Single : A 35 TYR OH : rot -22:sc= -0.263 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.112 -9.377 -3.315 1.00 70.52 N ATOM 125 CA ASP A 10 0.871 -10.286 -2.736 1.00 10.53 C ATOM 126 C ASP A 10 0.741 -10.330 -1.216 1.00 54.34 C ATOM 127 O ASP A 10 1.514 -9.695 -0.498 1.00 14.15 O ATOM 128 CB ASP A 10 2.286 -9.856 -3.126 1.00 60.23 C ATOM 129 CG ASP A 10 2.479 -8.355 -3.044 1.00 51.30 C ATOM 130 OD1 ASP A 10 2.703 -7.846 -1.926 1.00 34.11 O ATOM 131 OD2 ASP A 10 2.405 -7.688 -4.098 1.00 23.13 O ATOM 0 HA ASP A 10 0.681 -11.285 -3.129 1.00 10.53 H new ATOM 0 HB2 ASP A 10 3.005 -10.348 -2.471 1.00 60.23 H new ATOM 0 HB3 ASP A 10 2.498 -10.192 -4.141 1.00 60.23 H new ATOM 136 N LEU A 11 -0.242 -11.082 -0.734 1.00 31.02 N ATOM 137 CA LEU A 11 -0.475 -11.209 0.701 1.00 50.52 C ATOM 138 C LEU A 11 -0.635 -12.672 1.099 1.00 31.14 C ATOM 139 O LEU A 11 0.276 -13.276 1.664 1.00 1.52 O ATOM 140 CB LEU A 11 -1.720 -10.418 1.107 1.00 72.31 C ATOM 141 CG LEU A 11 -1.482 -9.207 2.009 1.00 22.34 C ATOM 142 CD1 LEU A 11 -0.855 -9.638 3.326 1.00 30.13 C ATOM 143 CD2 LEU A 11 -0.601 -8.184 1.307 1.00 14.22 C ATOM 0 H LEU A 11 -0.891 -11.613 -1.315 1.00 31.02 H new ATOM 0 HA LEU A 11 0.392 -10.803 1.223 1.00 50.52 H new ATOM 0 HB2 LEU A 11 -2.221 -10.078 0.201 1.00 72.31 H new ATOM 0 HB3 LEU A 11 -2.406 -11.095 1.616 1.00 72.31 H new ATOM 0 HG LEU A 11 -2.445 -8.742 2.223 1.00 22.34 H new ATOM 0 HD11 LEU A 11 -0.693 -8.763 3.955 1.00 30.13 H new ATOM 0 HD12 LEU A 11 -1.522 -10.333 3.836 1.00 30.13 H new ATOM 0 HD13 LEU A 11 0.100 -10.127 3.132 1.00 30.13 H new ATOM 0 HD21 LEU A 11 -0.442 -7.329 1.964 1.00 14.22 H new ATOM 0 HD22 LEU A 11 0.360 -8.638 1.063 1.00 14.22 H new ATOM 0 HD23 LEU A 11 -1.089 -7.852 0.390 1.00 14.22 H new ATOM 155 N GLY A 12 -1.800 -13.238 0.799 1.00 33.12 N ATOM 156 CA GLY A 12 -2.058 -14.627 1.132 1.00 61.04 C ATOM 157 C GLY A 12 -1.668 -15.573 0.013 1.00 54.21 C ATOM 158 O GLY A 12 -0.544 -15.526 -0.488 1.00 12.21 O ATOM 0 H GLY A 12 -2.570 -12.759 0.331 1.00 33.12 H new ATOM 0 HA2 GLY A 12 -1.506 -14.890 2.035 1.00 61.04 H new ATOM 0 HA3 GLY A 12 -3.117 -14.753 1.358 1.00 61.04 H new ATOM 162 N THR A 13 -2.599 -16.437 -0.381 1.00 11.33 N ATOM 163 CA THR A 13 -2.347 -17.400 -1.445 1.00 42.21 C ATOM 164 C THR A 13 -2.101 -16.697 -2.775 1.00 63.23 C ATOM 165 O THR A 13 -1.544 -17.283 -3.705 1.00 4.13 O ATOM 166 CB THR A 13 -3.524 -18.381 -1.606 1.00 5.24 C ATOM 167 OG1 THR A 13 -4.724 -17.661 -1.906 1.00 51.34 O ATOM 168 CG2 THR A 13 -3.721 -19.200 -0.339 1.00 74.33 C ATOM 0 H THR A 13 -3.535 -16.489 0.022 1.00 11.33 H new ATOM 0 HA THR A 13 -1.455 -17.958 -1.161 1.00 42.21 H new ATOM 0 HB THR A 13 -3.294 -19.060 -2.427 1.00 5.24 H new ATOM 0 HG1 THR A 13 -5.467 -18.292 -2.009 1.00 51.34 H new ATOM 0 HG21 THR A 13 -4.557 -19.886 -0.475 1.00 74.33 H new ATOM 0 HG22 THR A 13 -2.815 -19.769 -0.129 1.00 74.33 H new ATOM 0 HG23 THR A 13 -3.932 -18.533 0.497 1.00 74.33 H new ATOM 176 N LEU A 14 -2.518 -15.439 -2.861 1.00 33.05 N ATOM 177 CA LEU A 14 -2.342 -14.655 -4.078 1.00 73.33 C ATOM 178 C LEU A 14 -0.877 -14.279 -4.277 1.00 15.14 C ATOM 179 O LEU A 14 -0.480 -13.832 -5.354 1.00 33.43 O ATOM 180 CB LEU A 14 -3.203 -13.392 -4.024 1.00 5.42 C ATOM 181 CG LEU A 14 -3.113 -12.466 -5.237 1.00 50.15 C ATOM 182 CD1 LEU A 14 -1.929 -11.521 -5.102 1.00 63.42 C ATOM 183 CD2 LEU A 14 -3.007 -13.277 -6.520 1.00 64.34 C ATOM 0 H LEU A 14 -2.981 -14.940 -2.102 1.00 33.05 H new ATOM 0 HA LEU A 14 -2.658 -15.266 -4.923 1.00 73.33 H new ATOM 0 HB2 LEU A 14 -4.243 -13.691 -3.897 1.00 5.42 H new ATOM 0 HB3 LEU A 14 -2.924 -12.824 -3.137 1.00 5.42 H new ATOM 0 HG LEU A 14 -4.024 -11.869 -5.282 1.00 50.15 H new ATOM 0 HD11 LEU A 14 -1.882 -10.870 -5.975 1.00 63.42 H new ATOM 0 HD12 LEU A 14 -2.048 -10.915 -4.204 1.00 63.42 H new ATOM 0 HD13 LEU A 14 -1.008 -12.100 -5.031 1.00 63.42 H new ATOM 0 HD21 LEU A 14 -2.944 -12.602 -7.373 1.00 64.34 H new ATOM 0 HD22 LEU A 14 -2.114 -13.900 -6.484 1.00 64.34 H new ATOM 0 HD23 LEU A 14 -3.888 -13.911 -6.624 1.00 64.34 H new ATOM 195 N LEU A 15 -0.078 -14.464 -3.232 1.00 10.31 N ATOM 196 CA LEU A 15 1.345 -14.146 -3.291 1.00 55.34 C ATOM 197 C LEU A 15 1.955 -14.626 -4.604 1.00 43.31 C ATOM 198 O LEU A 15 2.891 -14.018 -5.125 1.00 11.35 O ATOM 199 CB LEU A 15 2.079 -14.783 -2.111 1.00 4.23 C ATOM 200 CG LEU A 15 2.545 -16.226 -2.310 1.00 3.54 C ATOM 201 CD1 LEU A 15 3.435 -16.663 -1.156 1.00 41.14 C ATOM 202 CD2 LEU A 15 1.350 -17.158 -2.447 1.00 4.21 C ATOM 0 H LEU A 15 -0.391 -14.832 -2.334 1.00 10.31 H new ATOM 0 HA LEU A 15 1.453 -13.063 -3.236 1.00 55.34 H new ATOM 0 HB2 LEU A 15 2.950 -14.170 -1.877 1.00 4.23 H new ATOM 0 HB3 LEU A 15 1.423 -14.751 -1.241 1.00 4.23 H new ATOM 0 HG LEU A 15 3.127 -16.276 -3.230 1.00 3.54 H new ATOM 0 HD11 LEU A 15 3.757 -17.692 -1.314 1.00 41.14 H new ATOM 0 HD12 LEU A 15 4.309 -16.013 -1.104 1.00 41.14 H new ATOM 0 HD13 LEU A 15 2.878 -16.597 -0.222 1.00 41.14 H new ATOM 0 HD21 LEU A 15 1.700 -18.181 -2.588 1.00 4.21 H new ATOM 0 HD22 LEU A 15 0.741 -17.104 -1.544 1.00 4.21 H new ATOM 0 HD23 LEU A 15 0.751 -16.858 -3.307 1.00 4.21 H new ATOM 214 N PHE A 16 1.419 -15.719 -5.136 1.00 15.04 N ATOM 215 CA PHE A 16 1.910 -16.280 -6.389 1.00 32.23 C ATOM 216 C PHE A 16 0.879 -17.223 -7.004 1.00 3.34 C ATOM 217 O PHE A 16 -0.183 -17.459 -6.428 1.00 21.02 O ATOM 218 CB PHE A 16 3.226 -17.026 -6.157 1.00 75.00 C ATOM 219 CG PHE A 16 4.411 -16.117 -6.001 1.00 14.44 C ATOM 220 CD1 PHE A 16 4.730 -15.197 -6.987 1.00 14.14 C ATOM 221 CD2 PHE A 16 5.205 -16.181 -4.867 1.00 63.14 C ATOM 222 CE1 PHE A 16 5.820 -14.360 -6.845 1.00 40.54 C ATOM 223 CE2 PHE A 16 6.297 -15.346 -4.720 1.00 52.15 C ATOM 224 CZ PHE A 16 6.604 -14.433 -5.710 1.00 72.24 C ATOM 0 H PHE A 16 0.644 -16.234 -4.719 1.00 15.04 H new ATOM 0 HA PHE A 16 2.084 -15.458 -7.083 1.00 32.23 H new ATOM 0 HB2 PHE A 16 3.132 -17.643 -5.264 1.00 75.00 H new ATOM 0 HB3 PHE A 16 3.404 -17.701 -6.994 1.00 75.00 H new ATOM 0 HD1 PHE A 16 4.120 -15.134 -7.876 1.00 14.14 H new ATOM 0 HD2 PHE A 16 4.968 -16.892 -4.089 1.00 63.14 H new ATOM 0 HE1 PHE A 16 6.059 -13.649 -7.622 1.00 40.54 H new ATOM 0 HE2 PHE A 16 6.909 -15.407 -3.832 1.00 52.15 H new ATOM 0 HZ PHE A 16 7.455 -13.778 -5.597 1.00 72.24 H new ATOM 234 N ARG A 17 1.201 -17.757 -8.177 1.00 21.41 N ATOM 235 CA ARG A 17 0.303 -18.673 -8.871 1.00 45.54 C ATOM 236 C ARG A 17 -1.121 -18.126 -8.891 1.00 32.41 C ATOM 237 O ARG A 17 -2.088 -18.886 -8.954 1.00 31.43 O ATOM 238 CB ARG A 17 0.325 -20.048 -8.202 1.00 12.21 C ATOM 239 CG ARG A 17 -0.455 -21.108 -8.963 1.00 3.21 C ATOM 240 CD ARG A 17 -1.612 -21.649 -8.137 1.00 44.44 C ATOM 241 NE ARG A 17 -1.777 -23.090 -8.305 1.00 53.24 N ATOM 242 CZ ARG A 17 -2.366 -23.644 -9.359 1.00 53.13 C ATOM 243 NH1 ARG A 17 -2.843 -22.881 -10.334 1.00 23.43 N ATOM 244 NH2 ARG A 17 -2.479 -24.964 -9.440 1.00 52.42 N ATOM 0 H ARG A 17 2.076 -17.572 -8.667 1.00 21.41 H new ATOM 0 HA ARG A 17 0.650 -18.773 -9.900 1.00 45.54 H new ATOM 0 HB2 ARG A 17 1.359 -20.375 -8.097 1.00 12.21 H new ATOM 0 HB3 ARG A 17 -0.085 -19.960 -7.196 1.00 12.21 H new ATOM 0 HG2 ARG A 17 -0.837 -20.684 -9.892 1.00 3.21 H new ATOM 0 HG3 ARG A 17 0.212 -21.926 -9.236 1.00 3.21 H new ATOM 0 HD2 ARG A 17 -1.442 -21.424 -7.084 1.00 44.44 H new ATOM 0 HD3 ARG A 17 -2.533 -21.142 -8.427 1.00 44.44 H new ATOM 0 HE ARG A 17 -1.421 -23.705 -7.573 1.00 53.24 H new ATOM 0 HH11 ARG A 17 -2.758 -21.866 -10.275 1.00 23.43 H new ATOM 0 HH12 ARG A 17 -3.295 -23.309 -11.142 1.00 23.43 H new ATOM 0 HH21 ARG A 17 -2.113 -25.554 -8.693 1.00 52.42 H new ATOM 0 HH22 ARG A 17 -2.931 -25.388 -10.250 1.00 52.42 H new ATOM 258 N CYS A 18 -1.243 -16.804 -8.836 1.00 74.41 N ATOM 259 CA CYS A 18 -2.549 -16.155 -8.846 1.00 62.43 C ATOM 260 C CYS A 18 -3.635 -17.126 -9.301 1.00 51.11 C ATOM 261 O CYS A 18 -3.635 -17.582 -10.445 1.00 20.35 O ATOM 262 CB CYS A 18 -2.526 -14.932 -9.764 1.00 50.42 C ATOM 263 SG CYS A 18 -1.914 -15.274 -11.445 1.00 72.45 S ATOM 0 H CYS A 18 -0.453 -16.161 -8.784 1.00 74.41 H new ATOM 0 HA CYS A 18 -2.776 -15.834 -7.829 1.00 62.43 H new ATOM 0 HB2 CYS A 18 -3.534 -14.524 -9.832 1.00 50.42 H new ATOM 0 HB3 CYS A 18 -1.901 -14.163 -9.311 1.00 50.42 H new ATOM 268 N ARG A 19 -4.559 -17.436 -8.398 1.00 34.20 N ATOM 269 CA ARG A 19 -5.651 -18.353 -8.706 1.00 3.35 C ATOM 270 C ARG A 19 -6.607 -17.738 -9.724 1.00 4.45 C ATOM 271 O ARG A 19 -7.465 -18.424 -10.277 1.00 73.43 O ATOM 272 CB ARG A 19 -6.413 -18.718 -7.430 1.00 63.24 C ATOM 273 CG ARG A 19 -5.772 -18.179 -6.162 1.00 63.11 C ATOM 274 CD ARG A 19 -4.425 -18.834 -5.897 1.00 33.35 C ATOM 275 NE ARG A 19 -4.260 -20.072 -6.654 1.00 40.11 N ATOM 276 CZ ARG A 19 -4.695 -21.255 -6.234 1.00 12.52 C ATOM 277 NH1 ARG A 19 -5.319 -21.359 -5.069 1.00 20.24 N ATOM 278 NH2 ARG A 19 -4.507 -22.336 -6.980 1.00 10.50 N ATOM 0 H ARG A 19 -4.574 -17.066 -7.448 1.00 34.20 H new ATOM 0 HA ARG A 19 -5.222 -19.258 -9.137 1.00 3.35 H new ATOM 0 HB2 ARG A 19 -7.431 -18.336 -7.503 1.00 63.24 H new ATOM 0 HB3 ARG A 19 -6.485 -19.803 -7.358 1.00 63.24 H new ATOM 0 HG2 ARG A 19 -5.642 -17.100 -6.249 1.00 63.11 H new ATOM 0 HG3 ARG A 19 -6.436 -18.353 -5.315 1.00 63.11 H new ATOM 0 HD2 ARG A 19 -3.627 -18.140 -6.159 1.00 33.35 H new ATOM 0 HD3 ARG A 19 -4.328 -19.045 -4.832 1.00 33.35 H new ATOM 0 HE ARG A 19 -3.784 -20.026 -7.555 1.00 40.11 H new ATOM 0 HH11 ARG A 19 -5.466 -20.530 -4.493 1.00 20.24 H new ATOM 0 HH12 ARG A 19 -5.652 -22.268 -4.748 1.00 20.24 H new ATOM 0 HH21 ARG A 19 -4.028 -22.259 -7.877 1.00 10.50 H new ATOM 0 HH22 ARG A 19 -4.842 -23.244 -6.656 1.00 10.50 H new ATOM 292 N ARG A 20 -6.452 -16.440 -9.964 1.00 45.23 N ATOM 293 CA ARG A 20 -7.302 -15.732 -10.914 1.00 23.01 C ATOM 294 C ARG A 20 -7.234 -14.225 -10.686 1.00 12.24 C ATOM 295 O ARG A 20 -7.053 -13.765 -9.558 1.00 21.21 O ATOM 296 CB ARG A 20 -8.749 -16.213 -10.792 1.00 41.22 C ATOM 297 CG ARG A 20 -9.735 -15.385 -11.600 1.00 35.41 C ATOM 298 CD ARG A 20 -10.756 -16.266 -12.303 1.00 75.11 C ATOM 299 NE ARG A 20 -11.959 -16.460 -11.498 1.00 31.14 N ATOM 300 CZ ARG A 20 -13.057 -17.057 -11.948 1.00 61.20 C ATOM 301 NH1 ARG A 20 -13.103 -17.517 -13.191 1.00 12.41 N ATOM 302 NH2 ARG A 20 -14.111 -17.196 -11.154 1.00 72.44 N ATOM 0 H ARG A 20 -5.746 -15.857 -9.514 1.00 45.23 H new ATOM 0 HA ARG A 20 -6.939 -15.946 -11.919 1.00 23.01 H new ATOM 0 HB2 ARG A 20 -8.807 -17.252 -11.118 1.00 41.22 H new ATOM 0 HB3 ARG A 20 -9.043 -16.191 -9.743 1.00 41.22 H new ATOM 0 HG2 ARG A 20 -10.249 -14.684 -10.942 1.00 35.41 H new ATOM 0 HG3 ARG A 20 -9.195 -14.792 -12.338 1.00 35.41 H new ATOM 0 HD2 ARG A 20 -11.028 -15.815 -13.258 1.00 75.11 H new ATOM 0 HD3 ARG A 20 -10.308 -17.235 -12.524 1.00 75.11 H new ATOM 0 HE ARG A 20 -11.956 -16.118 -10.537 1.00 31.14 H new ATOM 0 HH11 ARG A 20 -12.294 -17.413 -13.804 1.00 12.41 H new ATOM 0 HH12 ARG A 20 -13.947 -17.975 -13.534 1.00 12.41 H new ATOM 0 HH21 ARG A 20 -14.079 -16.844 -10.197 1.00 72.44 H new ATOM 0 HH22 ARG A 20 -14.954 -17.655 -11.501 1.00 72.44 H new ATOM 316 N ASP A 21 -7.381 -13.462 -11.763 1.00 3.51 N ATOM 317 CA ASP A 21 -7.337 -12.006 -11.680 1.00 60.25 C ATOM 318 C ASP A 21 -8.196 -11.501 -10.525 1.00 61.33 C ATOM 319 O ASP A 21 -7.919 -10.451 -9.945 1.00 61.45 O ATOM 320 CB ASP A 21 -7.812 -11.385 -12.995 1.00 30.10 C ATOM 321 CG ASP A 21 -9.311 -11.507 -13.184 1.00 53.22 C ATOM 322 OD1 ASP A 21 -10.057 -10.769 -12.506 1.00 71.20 O ATOM 323 OD2 ASP A 21 -9.739 -12.339 -14.011 1.00 41.21 O ATOM 0 H ASP A 21 -7.532 -13.827 -12.704 1.00 3.51 H new ATOM 0 HA ASP A 21 -6.304 -11.708 -11.498 1.00 60.25 H new ATOM 0 HB2 ASP A 21 -7.530 -10.332 -13.019 1.00 30.10 H new ATOM 0 HB3 ASP A 21 -7.303 -11.871 -13.828 1.00 30.10 H new ATOM 328 N SER A 22 -9.240 -12.256 -10.197 1.00 40.41 N ATOM 329 CA SER A 22 -10.143 -11.882 -9.114 1.00 64.14 C ATOM 330 C SER A 22 -9.367 -11.618 -7.827 1.00 72.23 C ATOM 331 O SER A 22 -9.762 -10.784 -7.012 1.00 25.31 O ATOM 332 CB SER A 22 -11.178 -12.984 -8.882 1.00 72.14 C ATOM 333 OG SER A 22 -12.174 -12.563 -7.966 1.00 61.41 O ATOM 0 H SER A 22 -9.481 -13.129 -10.665 1.00 40.41 H new ATOM 0 HA SER A 22 -10.657 -10.965 -9.402 1.00 64.14 H new ATOM 0 HB2 SER A 22 -11.643 -13.256 -9.830 1.00 72.14 H new ATOM 0 HB3 SER A 22 -10.683 -13.878 -8.501 1.00 72.14 H new ATOM 0 HG SER A 22 -12.824 -13.284 -7.836 1.00 61.41 H new ATOM 339 N ASP A 23 -8.262 -12.335 -7.652 1.00 53.34 N ATOM 340 CA ASP A 23 -7.430 -12.178 -6.465 1.00 65.45 C ATOM 341 C ASP A 23 -7.074 -10.712 -6.240 1.00 70.13 C ATOM 342 O ASP A 23 -6.927 -10.265 -5.102 1.00 73.52 O ATOM 343 CB ASP A 23 -6.153 -13.011 -6.599 1.00 14.14 C ATOM 344 CG ASP A 23 -6.441 -14.462 -6.928 1.00 62.52 C ATOM 345 OD1 ASP A 23 -7.423 -15.011 -6.385 1.00 64.42 O ATOM 346 OD2 ASP A 23 -5.684 -15.049 -7.730 1.00 35.42 O ATOM 0 H ASP A 23 -7.922 -13.030 -8.317 1.00 53.34 H new ATOM 0 HA ASP A 23 -7.998 -12.531 -5.604 1.00 65.45 H new ATOM 0 HB2 ASP A 23 -5.523 -12.583 -7.379 1.00 14.14 H new ATOM 0 HB3 ASP A 23 -5.588 -12.958 -5.668 1.00 14.14 H new ATOM 351 N CYS A 24 -6.936 -9.968 -7.332 1.00 42.33 N ATOM 352 CA CYS A 24 -6.596 -8.552 -7.255 1.00 61.14 C ATOM 353 C CYS A 24 -7.349 -7.754 -8.316 1.00 3.53 C ATOM 354 O CYS A 24 -6.948 -7.685 -9.478 1.00 1.12 O ATOM 355 CB CYS A 24 -5.088 -8.358 -7.430 1.00 13.02 C ATOM 356 SG CYS A 24 -4.108 -9.870 -7.164 1.00 72.44 S ATOM 0 H CYS A 24 -7.054 -10.322 -8.281 1.00 42.33 H new ATOM 0 HA CYS A 24 -6.891 -8.186 -6.272 1.00 61.14 H new ATOM 0 HB2 CYS A 24 -4.895 -7.985 -8.436 1.00 13.02 H new ATOM 0 HB3 CYS A 24 -4.748 -7.591 -6.735 1.00 13.02 H new ATOM 361 N PRO A 25 -8.466 -7.135 -7.907 1.00 54.43 N ATOM 362 CA PRO A 25 -9.298 -6.329 -8.806 1.00 15.11 C ATOM 363 C PRO A 25 -8.614 -5.031 -9.221 1.00 74.15 C ATOM 364 O PRO A 25 -8.944 -4.447 -10.253 1.00 10.12 O ATOM 365 CB PRO A 25 -10.543 -6.032 -7.966 1.00 32.12 C ATOM 366 CG PRO A 25 -10.077 -6.120 -6.554 1.00 22.14 C ATOM 367 CD PRO A 25 -9.003 -7.173 -6.537 1.00 35.02 C ATOM 0 HA PRO A 25 -9.511 -6.849 -9.740 1.00 15.11 H new ATOM 0 HB2 PRO A 25 -10.945 -5.044 -8.189 1.00 32.12 H new ATOM 0 HB3 PRO A 25 -11.337 -6.752 -8.167 1.00 32.12 H new ATOM 0 HG2 PRO A 25 -9.689 -5.161 -6.211 1.00 22.14 H new ATOM 0 HG3 PRO A 25 -10.897 -6.388 -5.888 1.00 22.14 H new ATOM 0 HD2 PRO A 25 -8.234 -6.950 -5.798 1.00 35.02 H new ATOM 0 HD3 PRO A 25 -9.407 -8.155 -6.291 1.00 35.02 H new ATOM 375 N GLY A 26 -7.659 -4.585 -8.411 1.00 50.03 N ATOM 376 CA GLY A 26 -6.943 -3.359 -8.713 1.00 14.03 C ATOM 377 C GLY A 26 -6.162 -3.447 -10.009 1.00 33.33 C ATOM 378 O GLY A 26 -6.419 -4.320 -10.837 1.00 65.24 O ATOM 0 H GLY A 26 -7.368 -5.050 -7.551 1.00 50.03 H new ATOM 0 HA2 GLY A 26 -7.652 -2.534 -8.775 1.00 14.03 H new ATOM 0 HA3 GLY A 26 -6.259 -3.131 -7.895 1.00 14.03 H new ATOM 382 N ALA A 27 -5.207 -2.540 -10.185 1.00 53.02 N ATOM 383 CA ALA A 27 -4.386 -2.519 -11.389 1.00 73.44 C ATOM 384 C ALA A 27 -3.800 -3.897 -11.678 1.00 75.40 C ATOM 385 O ALA A 27 -4.005 -4.457 -12.756 1.00 2.03 O ATOM 386 CB ALA A 27 -3.275 -1.489 -11.253 1.00 21.31 C ATOM 0 H ALA A 27 -4.983 -1.810 -9.509 1.00 53.02 H new ATOM 0 HA ALA A 27 -5.023 -2.241 -12.228 1.00 73.44 H new ATOM 0 HB1 ALA A 27 -2.670 -1.485 -12.160 1.00 21.31 H new ATOM 0 HB2 ALA A 27 -3.711 -0.501 -11.103 1.00 21.31 H new ATOM 0 HB3 ALA A 27 -2.647 -1.742 -10.399 1.00 21.31 H new ATOM 392 N CYS A 28 -3.071 -4.440 -10.709 1.00 44.41 N ATOM 393 CA CYS A 28 -2.454 -5.752 -10.859 1.00 5.11 C ATOM 394 C CYS A 28 -3.458 -6.767 -11.396 1.00 32.31 C ATOM 395 O CYS A 28 -4.665 -6.627 -11.196 1.00 30.14 O ATOM 396 CB CYS A 28 -1.894 -6.232 -9.518 1.00 51.31 C ATOM 397 SG CYS A 28 -3.017 -5.970 -8.108 1.00 21.24 S ATOM 0 H CYS A 28 -2.893 -3.991 -9.811 1.00 44.41 H new ATOM 0 HA CYS A 28 -1.637 -5.662 -11.575 1.00 5.11 H new ATOM 0 HB2 CYS A 28 -1.663 -7.295 -9.592 1.00 51.31 H new ATOM 0 HB3 CYS A 28 -0.955 -5.714 -9.322 1.00 51.31 H new ATOM 0 HG CYS A 28 -2.457 -6.409 -7.020 1.00 21.24 H new ATOM 402 N ILE A 29 -2.951 -7.789 -12.078 1.00 53.42 N ATOM 403 CA ILE A 29 -3.804 -8.828 -12.642 1.00 44.35 C ATOM 404 C ILE A 29 -3.060 -10.156 -12.740 1.00 13.40 C ATOM 405 O ILE A 29 -1.838 -10.186 -12.885 1.00 22.31 O ATOM 406 CB ILE A 29 -4.318 -8.436 -14.040 1.00 61.44 C ATOM 407 CG1 ILE A 29 -3.144 -8.125 -14.971 1.00 1.11 C ATOM 408 CG2 ILE A 29 -5.256 -7.243 -13.945 1.00 11.54 C ATOM 409 CD1 ILE A 29 -3.549 -7.955 -16.418 1.00 42.05 C ATOM 0 H ILE A 29 -1.955 -7.920 -12.253 1.00 53.42 H new ATOM 0 HA ILE A 29 -4.654 -8.939 -11.969 1.00 44.35 H new ATOM 0 HB ILE A 29 -4.873 -9.277 -14.455 1.00 61.44 H new ATOM 0 HG12 ILE A 29 -2.652 -7.214 -14.630 1.00 1.11 H new ATOM 0 HG13 ILE A 29 -2.411 -8.929 -14.899 1.00 1.11 H new ATOM 0 HG21 ILE A 29 -5.610 -6.979 -14.941 1.00 11.54 H new ATOM 0 HG22 ILE A 29 -6.107 -7.498 -13.313 1.00 11.54 H new ATOM 0 HG23 ILE A 29 -4.724 -6.396 -13.512 1.00 11.54 H new ATOM 0 HD11 ILE A 29 -2.667 -7.737 -17.020 1.00 42.05 H new ATOM 0 HD12 ILE A 29 -4.014 -8.874 -16.776 1.00 42.05 H new ATOM 0 HD13 ILE A 29 -4.259 -7.132 -16.503 1.00 42.05 H new ATOM 421 N CYS A 30 -3.807 -11.252 -12.661 1.00 64.32 N ATOM 422 CA CYS A 30 -3.220 -12.584 -12.742 1.00 21.52 C ATOM 423 C CYS A 30 -2.857 -12.933 -14.183 1.00 1.34 C ATOM 424 O CYS A 30 -3.731 -13.204 -15.006 1.00 34.25 O ATOM 425 CB CYS A 30 -4.191 -13.627 -12.183 1.00 5.43 C ATOM 426 SG CYS A 30 -3.751 -15.347 -12.591 1.00 51.44 S ATOM 0 H CYS A 30 -4.820 -11.244 -12.541 1.00 64.32 H new ATOM 0 HA CYS A 30 -2.308 -12.588 -12.145 1.00 21.52 H new ATOM 0 HB2 CYS A 30 -4.236 -13.522 -11.099 1.00 5.43 H new ATOM 0 HB3 CYS A 30 -5.190 -13.419 -12.565 1.00 5.43 H new ATOM 431 N ARG A 31 -1.562 -12.923 -14.479 1.00 44.24 N ATOM 432 CA ARG A 31 -1.083 -13.237 -15.820 1.00 44.52 C ATOM 433 C ARG A 31 -0.257 -14.520 -15.816 1.00 41.32 C ATOM 434 O ARG A 31 -0.034 -15.123 -14.768 1.00 32.53 O ATOM 435 CB ARG A 31 -0.245 -12.080 -16.369 1.00 60.12 C ATOM 436 CG ARG A 31 -0.120 -10.909 -15.409 1.00 14.33 C ATOM 437 CD ARG A 31 1.224 -10.912 -14.697 1.00 53.14 C ATOM 438 NE ARG A 31 2.035 -9.751 -15.054 1.00 74.15 N ATOM 439 CZ ARG A 31 2.860 -9.723 -16.095 1.00 73.02 C ATOM 440 NH1 ARG A 31 2.982 -10.787 -16.877 1.00 51.54 N ATOM 441 NH2 ARG A 31 3.564 -8.629 -16.355 1.00 63.25 N ATOM 0 H ARG A 31 -0.826 -12.701 -13.809 1.00 44.24 H new ATOM 0 HA ARG A 31 -1.951 -13.386 -16.463 1.00 44.52 H new ATOM 0 HB2 ARG A 31 0.752 -12.448 -16.612 1.00 60.12 H new ATOM 0 HB3 ARG A 31 -0.691 -11.730 -17.300 1.00 60.12 H new ATOM 0 HG2 ARG A 31 -0.241 -9.974 -15.956 1.00 14.33 H new ATOM 0 HG3 ARG A 31 -0.923 -10.953 -14.673 1.00 14.33 H new ATOM 0 HD2 ARG A 31 1.063 -10.924 -13.619 1.00 53.14 H new ATOM 0 HD3 ARG A 31 1.766 -11.824 -14.949 1.00 53.14 H new ATOM 0 HE ARG A 31 1.964 -8.916 -14.472 1.00 74.15 H new ATOM 0 HH11 ARG A 31 2.442 -11.629 -16.680 1.00 51.54 H new ATOM 0 HH12 ARG A 31 3.616 -10.763 -17.676 1.00 51.54 H new ATOM 0 HH21 ARG A 31 3.472 -7.809 -15.756 1.00 63.25 H new ATOM 0 HH22 ARG A 31 4.197 -8.608 -17.154 1.00 63.25 H new ATOM 455 N GLY A 32 0.194 -14.931 -16.997 1.00 43.15 N ATOM 456 CA GLY A 32 0.989 -16.140 -17.108 1.00 4.11 C ATOM 457 C GLY A 32 2.233 -16.097 -16.242 1.00 41.04 C ATOM 458 O GLY A 32 2.828 -17.132 -15.948 1.00 65.52 O ATOM 0 H GLY A 32 0.023 -14.448 -17.879 1.00 43.15 H new ATOM 0 HA2 GLY A 32 0.381 -16.999 -16.823 1.00 4.11 H new ATOM 0 HA3 GLY A 32 1.279 -16.286 -18.148 1.00 4.11 H new ATOM 462 N ASN A 33 2.627 -14.895 -15.835 1.00 45.10 N ATOM 463 CA ASN A 33 3.810 -14.721 -15.000 1.00 3.12 C ATOM 464 C ASN A 33 3.722 -15.584 -13.745 1.00 30.10 C ATOM 465 O ASN A 33 4.718 -15.799 -13.055 1.00 14.41 O ATOM 466 CB ASN A 33 3.973 -13.250 -14.610 1.00 64.33 C ATOM 467 CG ASN A 33 3.555 -12.982 -13.177 1.00 44.15 C ATOM 468 OD1 ASN A 33 2.435 -12.544 -12.918 1.00 14.32 O ATOM 469 ND2 ASN A 33 4.458 -13.244 -12.239 1.00 74.31 N ATOM 0 H ASN A 33 2.145 -14.027 -16.070 1.00 45.10 H new ATOM 0 HA ASN A 33 4.680 -15.036 -15.576 1.00 3.12 H new ATOM 0 HB2 ASN A 33 5.014 -12.955 -14.743 1.00 64.33 H new ATOM 0 HB3 ASN A 33 3.378 -12.631 -15.281 1.00 64.33 H new ATOM 0 HD21 ASN A 33 4.235 -13.083 -11.257 1.00 74.31 H new ATOM 0 HD22 ASN A 33 5.375 -13.607 -12.501 1.00 74.31 H new ATOM 476 N GLY A 34 2.522 -16.078 -13.456 1.00 14.20 N ATOM 477 CA GLY A 34 2.325 -16.912 -12.285 1.00 60.41 C ATOM 478 C GLY A 34 2.007 -16.103 -11.043 1.00 65.52 C ATOM 479 O GLY A 34 2.403 -16.471 -9.937 1.00 4.43 O ATOM 0 H GLY A 34 1.683 -15.915 -14.012 1.00 14.20 H new ATOM 0 HA2 GLY A 34 1.513 -17.614 -12.475 1.00 60.41 H new ATOM 0 HA3 GLY A 34 3.223 -17.504 -12.109 1.00 60.41 H new ATOM 483 N TYR A 35 1.293 -14.999 -11.226 1.00 13.25 N ATOM 484 CA TYR A 35 0.926 -14.133 -10.111 1.00 72.21 C ATOM 485 C TYR A 35 0.200 -12.886 -10.606 1.00 42.21 C ATOM 486 O TYR A 35 0.234 -12.564 -11.794 1.00 55.22 O ATOM 487 CB TYR A 35 2.171 -13.732 -9.318 1.00 51.35 C ATOM 488 CG TYR A 35 1.952 -12.546 -8.406 1.00 34.31 C ATOM 489 CD1 TYR A 35 1.414 -12.712 -7.136 1.00 31.23 C ATOM 490 CD2 TYR A 35 2.283 -11.260 -8.814 1.00 23.11 C ATOM 491 CE1 TYR A 35 1.211 -11.632 -6.299 1.00 41.21 C ATOM 492 CE2 TYR A 35 2.085 -10.174 -7.983 1.00 45.14 C ATOM 493 CZ TYR A 35 1.549 -10.365 -6.727 1.00 53.13 C ATOM 494 OH TYR A 35 1.350 -9.286 -5.896 1.00 74.23 O ATOM 0 H TYR A 35 0.956 -14.682 -12.135 1.00 13.25 H new ATOM 0 HA TYR A 35 0.252 -14.689 -9.459 1.00 72.21 H new ATOM 0 HB2 TYR A 35 2.501 -14.582 -8.721 1.00 51.35 H new ATOM 0 HB3 TYR A 35 2.976 -13.500 -10.015 1.00 51.35 H new ATOM 0 HD1 TYR A 35 1.150 -13.703 -6.797 1.00 31.23 H new ATOM 0 HD2 TYR A 35 2.702 -11.106 -9.797 1.00 23.11 H new ATOM 0 HE1 TYR A 35 0.790 -11.779 -5.315 1.00 41.21 H new ATOM 0 HE2 TYR A 35 2.349 -9.181 -8.315 1.00 45.14 H new ATOM 0 HH TYR A 35 0.671 -9.510 -5.226 1.00 74.23 H new ATOM 504 N CYS A 36 -0.455 -12.186 -9.686 1.00 32.32 N ATOM 505 CA CYS A 36 -1.190 -10.974 -10.026 1.00 4.34 C ATOM 506 C CYS A 36 -0.234 -9.850 -10.417 1.00 23.42 C ATOM 507 O CYS A 36 -0.061 -8.882 -9.678 1.00 33.02 O ATOM 508 CB CYS A 36 -2.059 -10.531 -8.847 1.00 25.34 C ATOM 509 SG CYS A 36 -3.846 -10.758 -9.114 1.00 52.53 S ATOM 0 H CYS A 36 -0.492 -12.438 -8.698 1.00 32.32 H new ATOM 0 HA CYS A 36 -1.832 -11.196 -10.879 1.00 4.34 H new ATOM 0 HB2 CYS A 36 -1.761 -11.090 -7.960 1.00 25.34 H new ATOM 0 HB3 CYS A 36 -1.864 -9.479 -8.641 1.00 25.34 H new ATOM 514 N GLY A 37 0.386 -9.988 -11.585 1.00 52.23 N ATOM 515 CA GLY A 37 1.316 -8.978 -12.055 1.00 3.01 C ATOM 516 C GLY A 37 0.633 -7.887 -12.855 1.00 12.33 C ATOM 517 O GLY A 37 -0.485 -8.069 -13.337 1.00 11.13 O ATOM 0 H GLY A 37 0.261 -10.781 -12.214 1.00 52.23 H new ATOM 0 HA2 GLY A 37 1.826 -8.533 -11.201 1.00 3.01 H new ATOM 0 HA3 GLY A 37 2.081 -9.451 -12.671 1.00 3.01 H new