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 -38:sc= -22.5! USER MOD Set 1.2: A 36 CYS SG : rot -59:sc= -20.1! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0239 USER MOD Single : A 22 SER OG : rot 150:sc= -0.755 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0847 USER MOD Single : A 33 ASN : amide:sc= -5.93 K(o=-5.9,f=-11!) USER MOD Single : A 35 TYR OH : rot -17:sc= -0.284 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -1.084 -9.790 -2.921 1.00 52.23 N ATOM 125 CA ASP A 10 -0.094 -10.683 -2.331 1.00 3.41 C ATOM 126 C ASP A 10 -0.371 -10.896 -0.846 1.00 41.10 C ATOM 127 O ASP A 10 0.289 -10.307 0.011 1.00 45.33 O ATOM 128 CB ASP A 10 1.314 -10.116 -2.523 1.00 72.04 C ATOM 129 CG ASP A 10 2.363 -10.898 -1.757 1.00 75.24 C ATOM 130 OD1 ASP A 10 2.607 -12.070 -2.114 1.00 21.13 O ATOM 131 OD2 ASP A 10 2.939 -10.338 -0.802 1.00 64.21 O ATOM 0 HA ASP A 10 -0.162 -11.646 -2.837 1.00 3.41 H new ATOM 0 HB2 ASP A 10 1.563 -10.122 -3.584 1.00 72.04 H new ATOM 0 HB3 ASP A 10 1.331 -9.076 -2.198 1.00 72.04 H new ATOM 136 N LEU A 11 -1.352 -11.741 -0.548 1.00 41.41 N ATOM 137 CA LEU A 11 -1.718 -12.031 0.834 1.00 61.32 C ATOM 138 C LEU A 11 -1.830 -13.535 1.063 1.00 72.24 C ATOM 139 O LEU A 11 -0.934 -14.155 1.633 1.00 63.31 O ATOM 140 CB LEU A 11 -3.042 -11.350 1.186 1.00 64.13 C ATOM 141 CG LEU A 11 -3.609 -11.661 2.571 1.00 72.30 C ATOM 142 CD1 LEU A 11 -2.600 -11.309 3.653 1.00 60.22 C ATOM 143 CD2 LEU A 11 -4.915 -10.912 2.793 1.00 60.10 C ATOM 0 H LEU A 11 -1.908 -12.237 -1.245 1.00 41.41 H new ATOM 0 HA LEU A 11 -0.933 -11.641 1.481 1.00 61.32 H new ATOM 0 HB2 LEU A 11 -2.906 -10.272 1.105 1.00 64.13 H new ATOM 0 HB3 LEU A 11 -3.784 -11.634 0.440 1.00 64.13 H new ATOM 0 HG LEU A 11 -3.812 -12.730 2.627 1.00 72.30 H new ATOM 0 HD11 LEU A 11 -3.022 -11.537 4.632 1.00 60.22 H new ATOM 0 HD12 LEU A 11 -1.690 -11.891 3.505 1.00 60.22 H new ATOM 0 HD13 LEU A 11 -2.364 -10.246 3.599 1.00 60.22 H new ATOM 0 HD21 LEU A 11 -5.304 -11.145 3.784 1.00 60.10 H new ATOM 0 HD22 LEU A 11 -4.737 -9.839 2.716 1.00 60.10 H new ATOM 0 HD23 LEU A 11 -5.641 -11.214 2.038 1.00 60.10 H new ATOM 155 N GLY A 12 -2.938 -14.116 0.611 1.00 22.33 N ATOM 156 CA GLY A 12 -3.146 -15.543 0.774 1.00 30.33 C ATOM 157 C GLY A 12 -2.571 -16.348 -0.374 1.00 64.11 C ATOM 158 O GLY A 12 -1.406 -16.182 -0.737 1.00 43.33 O ATOM 0 H GLY A 12 -3.694 -13.624 0.135 1.00 22.33 H new ATOM 0 HA2 GLY A 12 -2.688 -15.869 1.708 1.00 30.33 H new ATOM 0 HA3 GLY A 12 -4.214 -15.744 0.856 1.00 30.33 H new ATOM 162 N THR A 13 -3.388 -17.226 -0.948 1.00 11.31 N ATOM 163 CA THR A 13 -2.953 -18.062 -2.060 1.00 13.43 C ATOM 164 C THR A 13 -2.612 -17.217 -3.282 1.00 24.02 C ATOM 165 O THR A 13 -1.890 -17.662 -4.175 1.00 24.40 O ATOM 166 CB THR A 13 -4.034 -19.089 -2.446 1.00 23.42 C ATOM 167 OG1 THR A 13 -5.330 -18.483 -2.387 1.00 63.34 O ATOM 168 CG2 THR A 13 -3.990 -20.295 -1.519 1.00 3.21 C ATOM 0 H THR A 13 -4.355 -17.376 -0.661 1.00 11.31 H new ATOM 0 HA THR A 13 -2.060 -18.592 -1.727 1.00 13.43 H new ATOM 0 HB THR A 13 -3.837 -19.425 -3.464 1.00 23.42 H new ATOM 0 HG1 THR A 13 -6.011 -19.142 -2.636 1.00 63.34 H new ATOM 0 HG21 THR A 13 -4.762 -21.007 -1.811 1.00 3.21 H new ATOM 0 HG22 THR A 13 -3.012 -20.772 -1.588 1.00 3.21 H new ATOM 0 HG23 THR A 13 -4.164 -19.972 -0.493 1.00 3.21 H new ATOM 176 N LEU A 14 -3.133 -15.996 -3.316 1.00 14.12 N ATOM 177 CA LEU A 14 -2.883 -15.087 -4.429 1.00 63.43 C ATOM 178 C LEU A 14 -1.430 -14.621 -4.435 1.00 55.10 C ATOM 179 O LEU A 14 -0.947 -14.072 -5.426 1.00 53.03 O ATOM 180 CB LEU A 14 -3.818 -13.880 -4.348 1.00 50.35 C ATOM 181 CG LEU A 14 -3.659 -12.833 -5.452 1.00 14.13 C ATOM 182 CD1 LEU A 14 -2.560 -11.845 -5.096 1.00 3.43 C ATOM 183 CD2 LEU A 14 -3.365 -13.504 -6.785 1.00 43.03 C ATOM 0 H LEU A 14 -3.732 -15.612 -2.585 1.00 14.12 H new ATOM 0 HA LEU A 14 -3.076 -15.626 -5.357 1.00 63.43 H new ATOM 0 HB2 LEU A 14 -4.847 -14.241 -4.362 1.00 50.35 H new ATOM 0 HB3 LEU A 14 -3.665 -13.391 -3.386 1.00 50.35 H new ATOM 0 HG LEU A 14 -4.596 -12.284 -5.544 1.00 14.13 H new ATOM 0 HD11 LEU A 14 -2.461 -11.108 -5.893 1.00 3.43 H new ATOM 0 HD12 LEU A 14 -2.813 -11.340 -4.164 1.00 3.43 H new ATOM 0 HD13 LEU A 14 -1.617 -12.378 -4.976 1.00 3.43 H new ATOM 0 HD21 LEU A 14 -3.255 -12.744 -7.559 1.00 43.03 H new ATOM 0 HD22 LEU A 14 -2.442 -14.079 -6.707 1.00 43.03 H new ATOM 0 HD23 LEU A 14 -4.187 -14.171 -7.046 1.00 43.03 H new ATOM 195 N LEU A 15 -0.738 -14.844 -3.323 1.00 75.34 N ATOM 196 CA LEU A 15 0.660 -14.449 -3.200 1.00 43.14 C ATOM 197 C LEU A 15 1.437 -14.795 -4.467 1.00 3.05 C ATOM 198 O LEU A 15 2.383 -14.099 -4.837 1.00 53.32 O ATOM 199 CB LEU A 15 1.300 -15.135 -1.992 1.00 43.11 C ATOM 200 CG LEU A 15 1.882 -16.527 -2.241 1.00 34.14 C ATOM 201 CD1 LEU A 15 2.671 -17.000 -1.030 1.00 1.22 C ATOM 202 CD2 LEU A 15 0.774 -17.515 -2.577 1.00 22.35 C ATOM 0 H LEU A 15 -1.123 -15.296 -2.494 1.00 75.34 H new ATOM 0 HA LEU A 15 0.696 -13.369 -3.057 1.00 43.14 H new ATOM 0 HB2 LEU A 15 2.095 -14.493 -1.614 1.00 43.11 H new ATOM 0 HB3 LEU A 15 0.551 -15.212 -1.204 1.00 43.11 H new ATOM 0 HG LEU A 15 2.561 -16.470 -3.092 1.00 34.14 H new ATOM 0 HD11 LEU A 15 3.078 -17.992 -1.226 1.00 1.22 H new ATOM 0 HD12 LEU A 15 3.488 -16.305 -0.834 1.00 1.22 H new ATOM 0 HD13 LEU A 15 2.014 -17.042 -0.161 1.00 1.22 H new ATOM 0 HD21 LEU A 15 1.206 -18.501 -2.751 1.00 22.35 H new ATOM 0 HD22 LEU A 15 0.070 -17.569 -1.746 1.00 22.35 H new ATOM 0 HD23 LEU A 15 0.251 -17.184 -3.474 1.00 22.35 H new ATOM 214 N PHE A 16 1.031 -15.874 -5.128 1.00 1.15 N ATOM 215 CA PHE A 16 1.688 -16.312 -6.353 1.00 43.14 C ATOM 216 C PHE A 16 0.793 -17.265 -7.140 1.00 11.21 C ATOM 217 O PHE A 16 -0.311 -17.595 -6.707 1.00 55.05 O ATOM 218 CB PHE A 16 3.018 -16.995 -6.028 1.00 61.22 C ATOM 219 CG PHE A 16 4.117 -16.033 -5.680 1.00 2.35 C ATOM 220 CD1 PHE A 16 4.483 -15.029 -6.562 1.00 13.11 C ATOM 221 CD2 PHE A 16 4.784 -16.131 -4.469 1.00 64.32 C ATOM 222 CE1 PHE A 16 5.494 -14.142 -6.244 1.00 22.53 C ATOM 223 CE2 PHE A 16 5.796 -15.247 -4.145 1.00 65.44 C ATOM 224 CZ PHE A 16 6.151 -14.251 -5.034 1.00 20.15 C ATOM 0 H PHE A 16 0.250 -16.461 -4.835 1.00 1.15 H new ATOM 0 HA PHE A 16 1.880 -15.432 -6.967 1.00 43.14 H new ATOM 0 HB2 PHE A 16 2.870 -17.682 -5.195 1.00 61.22 H new ATOM 0 HB3 PHE A 16 3.328 -17.594 -6.884 1.00 61.22 H new ATOM 0 HD1 PHE A 16 3.972 -14.939 -7.509 1.00 13.11 H new ATOM 0 HD2 PHE A 16 4.510 -16.907 -3.770 1.00 64.32 H new ATOM 0 HE1 PHE A 16 5.770 -13.364 -6.941 1.00 22.53 H new ATOM 0 HE2 PHE A 16 6.308 -15.335 -3.198 1.00 65.44 H new ATOM 0 HZ PHE A 16 6.941 -13.559 -4.783 1.00 20.15 H new ATOM 234 N ARG A 17 1.277 -17.702 -8.298 1.00 23.44 N ATOM 235 CA ARG A 17 0.521 -18.616 -9.146 1.00 0.41 C ATOM 236 C ARG A 17 -0.925 -18.150 -9.293 1.00 4.20 C ATOM 237 O ARG A 17 -1.828 -18.956 -9.516 1.00 33.04 O ATOM 238 CB ARG A 17 0.556 -20.031 -8.566 1.00 54.11 C ATOM 239 CG ARG A 17 -0.072 -21.076 -9.473 1.00 72.35 C ATOM 240 CD ARG A 17 -1.216 -21.800 -8.781 1.00 72.20 C ATOM 241 NE ARG A 17 -1.315 -23.195 -9.201 1.00 72.43 N ATOM 242 CZ ARG A 17 -0.477 -24.145 -8.800 1.00 54.02 C ATOM 243 NH1 ARG A 17 0.516 -23.851 -7.973 1.00 10.03 N ATOM 244 NH2 ARG A 17 -0.633 -25.392 -9.226 1.00 42.15 N ATOM 0 H ARG A 17 2.189 -17.438 -8.670 1.00 23.44 H new ATOM 0 HA ARG A 17 0.984 -18.624 -10.133 1.00 0.41 H new ATOM 0 HB2 ARG A 17 1.592 -20.308 -8.369 1.00 54.11 H new ATOM 0 HB3 ARG A 17 0.037 -20.035 -7.608 1.00 54.11 H new ATOM 0 HG2 ARG A 17 -0.439 -20.598 -10.381 1.00 72.35 H new ATOM 0 HG3 ARG A 17 0.686 -21.798 -9.777 1.00 72.35 H new ATOM 0 HD2 ARG A 17 -1.073 -21.756 -7.701 1.00 72.20 H new ATOM 0 HD3 ARG A 17 -2.153 -21.288 -8.999 1.00 72.20 H new ATOM 0 HE ARG A 17 -2.069 -23.454 -9.837 1.00 72.43 H new ATOM 0 HH11 ARG A 17 0.638 -22.894 -7.643 1.00 10.03 H new ATOM 0 HH12 ARG A 17 1.158 -24.582 -7.667 1.00 10.03 H new ATOM 0 HH21 ARG A 17 -1.397 -25.622 -9.862 1.00 42.15 H new ATOM 0 HH22 ARG A 17 0.011 -26.121 -8.918 1.00 42.15 H new ATOM 258 N CYS A 18 -1.136 -16.844 -9.166 1.00 62.04 N ATOM 259 CA CYS A 18 -2.471 -16.270 -9.284 1.00 4.10 C ATOM 260 C CYS A 18 -3.438 -17.267 -9.915 1.00 31.10 C ATOM 261 O CYS A 18 -3.269 -17.668 -11.067 1.00 13.52 O ATOM 262 CB CYS A 18 -2.426 -14.988 -10.119 1.00 23.35 C ATOM 263 SG CYS A 18 -1.640 -15.190 -11.750 1.00 20.44 S ATOM 0 H CYS A 18 -0.399 -16.163 -8.981 1.00 62.04 H new ATOM 0 HA CYS A 18 -2.826 -16.031 -8.282 1.00 4.10 H new ATOM 0 HB2 CYS A 18 -3.443 -14.623 -10.261 1.00 23.35 H new ATOM 0 HB3 CYS A 18 -1.888 -14.222 -9.561 1.00 23.35 H new ATOM 268 N ARG A 19 -4.452 -17.663 -9.152 1.00 64.41 N ATOM 269 CA ARG A 19 -5.446 -18.614 -9.636 1.00 24.24 C ATOM 270 C ARG A 19 -6.292 -17.998 -10.746 1.00 32.33 C ATOM 271 O ARG A 19 -6.961 -18.709 -11.497 1.00 2.34 O ATOM 272 CB ARG A 19 -6.346 -19.071 -8.487 1.00 32.43 C ATOM 273 CG ARG A 19 -5.883 -18.591 -7.121 1.00 40.32 C ATOM 274 CD ARG A 19 -4.541 -19.198 -6.743 1.00 33.05 C ATOM 275 NE ARG A 19 -4.212 -20.356 -7.569 1.00 43.12 N ATOM 276 CZ ARG A 19 -4.623 -21.591 -7.302 1.00 42.52 C ATOM 277 NH1 ARG A 19 -5.376 -21.826 -6.236 1.00 65.25 N ATOM 278 NH2 ARG A 19 -4.281 -22.592 -8.102 1.00 75.54 N ATOM 0 H ARG A 19 -4.607 -17.340 -8.197 1.00 64.41 H new ATOM 0 HA ARG A 19 -4.920 -19.478 -10.042 1.00 24.24 H new ATOM 0 HB2 ARG A 19 -7.359 -18.710 -8.665 1.00 32.43 H new ATOM 0 HB3 ARG A 19 -6.391 -20.160 -8.484 1.00 32.43 H new ATOM 0 HG2 ARG A 19 -5.804 -17.504 -7.124 1.00 40.32 H new ATOM 0 HG3 ARG A 19 -6.627 -18.855 -6.370 1.00 40.32 H new ATOM 0 HD2 ARG A 19 -3.760 -18.445 -6.847 1.00 33.05 H new ATOM 0 HD3 ARG A 19 -4.560 -19.494 -5.694 1.00 33.05 H new ATOM 0 HE ARG A 19 -3.635 -20.209 -8.397 1.00 43.12 H new ATOM 0 HH11 ARG A 19 -5.641 -21.058 -5.619 1.00 65.25 H new ATOM 0 HH12 ARG A 19 -5.690 -22.775 -6.033 1.00 65.25 H new ATOM 0 HH21 ARG A 19 -3.702 -22.414 -8.923 1.00 75.54 H new ATOM 0 HH22 ARG A 19 -4.597 -23.540 -7.896 1.00 75.54 H new ATOM 292 N ARG A 20 -6.259 -16.673 -10.842 1.00 65.25 N ATOM 293 CA ARG A 20 -7.024 -15.962 -11.859 1.00 42.22 C ATOM 294 C ARG A 20 -7.108 -14.473 -11.534 1.00 63.31 C ATOM 295 O ARG A 20 -6.947 -14.069 -10.382 1.00 63.34 O ATOM 296 CB ARG A 20 -8.431 -16.550 -11.973 1.00 54.00 C ATOM 297 CG ARG A 20 -9.075 -16.854 -10.630 1.00 0.30 C ATOM 298 CD ARG A 20 -10.591 -16.914 -10.740 1.00 25.35 C ATOM 299 NE ARG A 20 -11.056 -18.232 -11.162 1.00 75.41 N ATOM 300 CZ ARG A 20 -12.275 -18.463 -11.639 1.00 65.11 C ATOM 301 NH1 ARG A 20 -13.144 -17.469 -11.754 1.00 74.11 N ATOM 302 NH2 ARG A 20 -12.624 -19.690 -12.003 1.00 34.32 N ATOM 0 H ARG A 20 -5.711 -16.070 -10.228 1.00 65.25 H new ATOM 0 HA ARG A 20 -6.510 -16.080 -12.813 1.00 42.22 H new ATOM 0 HB2 ARG A 20 -9.064 -15.852 -12.520 1.00 54.00 H new ATOM 0 HB3 ARG A 20 -8.386 -17.467 -12.561 1.00 54.00 H new ATOM 0 HG2 ARG A 20 -8.699 -17.804 -10.252 1.00 0.30 H new ATOM 0 HG3 ARG A 20 -8.791 -16.089 -9.908 1.00 0.30 H new ATOM 0 HD2 ARG A 20 -11.035 -16.664 -9.776 1.00 25.35 H new ATOM 0 HD3 ARG A 20 -10.933 -16.163 -11.453 1.00 25.35 H new ATOM 0 HE ARG A 20 -10.410 -19.018 -11.087 1.00 75.41 H new ATOM 0 HH11 ARG A 20 -12.878 -16.524 -11.476 1.00 74.11 H new ATOM 0 HH12 ARG A 20 -14.079 -17.649 -12.120 1.00 74.11 H new ATOM 0 HH21 ARG A 20 -11.957 -20.457 -11.917 1.00 34.32 H new ATOM 0 HH22 ARG A 20 -13.560 -19.867 -12.369 1.00 34.32 H new ATOM 316 N ASP A 21 -7.360 -13.663 -12.556 1.00 61.23 N ATOM 317 CA ASP A 21 -7.466 -12.220 -12.380 1.00 3.53 C ATOM 318 C ASP A 21 -8.413 -11.880 -11.233 1.00 23.32 C ATOM 319 O ASP A 21 -8.319 -10.809 -10.633 1.00 60.33 O ATOM 320 CB ASP A 21 -7.952 -11.561 -13.671 1.00 53.43 C ATOM 321 CG ASP A 21 -9.352 -12.001 -14.054 1.00 44.32 C ATOM 322 OD1 ASP A 21 -10.305 -11.649 -13.327 1.00 45.45 O ATOM 323 OD2 ASP A 21 -9.494 -12.697 -15.081 1.00 50.41 O ATOM 0 H ASP A 21 -7.495 -13.982 -13.516 1.00 61.23 H new ATOM 0 HA ASP A 21 -6.476 -11.836 -12.136 1.00 3.53 H new ATOM 0 HB2 ASP A 21 -7.935 -10.478 -13.551 1.00 53.43 H new ATOM 0 HB3 ASP A 21 -7.264 -11.803 -14.481 1.00 53.43 H new ATOM 328 N SER A 22 -9.325 -12.800 -10.934 1.00 11.51 N ATOM 329 CA SER A 22 -10.293 -12.596 -9.862 1.00 42.23 C ATOM 330 C SER A 22 -9.587 -12.319 -8.538 1.00 60.03 C ATOM 331 O SER A 22 -10.131 -11.649 -7.660 1.00 41.14 O ATOM 332 CB SER A 22 -11.198 -13.821 -9.724 1.00 70.41 C ATOM 333 OG SER A 22 -10.741 -14.679 -8.693 1.00 61.41 O ATOM 0 H SER A 22 -9.414 -13.693 -11.419 1.00 11.51 H new ATOM 0 HA SER A 22 -10.903 -11.729 -10.117 1.00 42.23 H new ATOM 0 HB2 SER A 22 -12.218 -13.501 -9.510 1.00 70.41 H new ATOM 0 HB3 SER A 22 -11.226 -14.365 -10.668 1.00 70.41 H new ATOM 0 HG SER A 22 -11.504 -15.148 -8.296 1.00 61.41 H new ATOM 339 N ASP A 23 -8.372 -12.840 -8.403 1.00 15.24 N ATOM 340 CA ASP A 23 -7.590 -12.649 -7.187 1.00 11.11 C ATOM 341 C ASP A 23 -6.991 -11.247 -7.141 1.00 11.32 C ATOM 342 O ASP A 23 -6.298 -10.887 -6.189 1.00 11.04 O ATOM 343 CB ASP A 23 -6.478 -13.695 -7.101 1.00 62.21 C ATOM 344 CG ASP A 23 -6.988 -15.103 -7.335 1.00 73.41 C ATOM 345 OD1 ASP A 23 -7.804 -15.582 -6.519 1.00 61.44 O ATOM 346 OD2 ASP A 23 -6.573 -15.726 -8.334 1.00 60.14 O ATOM 0 H ASP A 23 -7.908 -13.397 -9.120 1.00 15.24 H new ATOM 0 HA ASP A 23 -8.257 -12.768 -6.333 1.00 11.11 H new ATOM 0 HB2 ASP A 23 -5.708 -13.464 -7.837 1.00 62.21 H new ATOM 0 HB3 ASP A 23 -6.007 -13.641 -6.119 1.00 62.21 H new ATOM 351 N CYS A 24 -7.262 -10.459 -8.176 1.00 42.11 N ATOM 352 CA CYS A 24 -6.749 -9.096 -8.256 1.00 20.54 C ATOM 353 C CYS A 24 -7.884 -8.100 -8.474 1.00 1.04 C ATOM 354 O CYS A 24 -8.130 -7.635 -9.587 1.00 2.12 O ATOM 355 CB CYS A 24 -5.728 -8.979 -9.389 1.00 23.03 C ATOM 356 SG CYS A 24 -4.751 -10.491 -9.669 1.00 73.24 S ATOM 0 H CYS A 24 -7.834 -10.741 -8.972 1.00 42.11 H new ATOM 0 HA CYS A 24 -6.260 -8.862 -7.310 1.00 20.54 H new ATOM 0 HB2 CYS A 24 -6.251 -8.722 -10.310 1.00 23.03 H new ATOM 0 HB3 CYS A 24 -5.048 -8.156 -9.168 1.00 23.03 H new ATOM 0 HG CYS A 24 -4.469 -11.043 -8.526 1.00 73.24 H new ATOM 361 N PRO A 25 -8.593 -7.763 -7.386 1.00 24.32 N ATOM 362 CA PRO A 25 -9.712 -6.818 -7.432 1.00 34.42 C ATOM 363 C PRO A 25 -9.254 -5.388 -7.696 1.00 23.31 C ATOM 364 O PRO A 25 -10.068 -4.503 -7.955 1.00 4.21 O ATOM 365 CB PRO A 25 -10.330 -6.933 -6.036 1.00 55.41 C ATOM 366 CG PRO A 25 -9.215 -7.397 -5.165 1.00 1.44 C ATOM 367 CD PRO A 25 -8.355 -8.279 -6.027 1.00 51.30 C ATOM 0 HA PRO A 25 -10.406 -7.047 -8.241 1.00 34.42 H new ATOM 0 HB2 PRO A 25 -10.724 -5.975 -5.698 1.00 55.41 H new ATOM 0 HB3 PRO A 25 -11.160 -7.640 -6.027 1.00 55.41 H new ATOM 0 HG2 PRO A 25 -8.644 -6.552 -4.779 1.00 1.44 H new ATOM 0 HG3 PRO A 25 -9.595 -7.945 -4.303 1.00 1.44 H new ATOM 0 HD2 PRO A 25 -7.303 -8.210 -5.749 1.00 51.30 H new ATOM 0 HD3 PRO A 25 -8.640 -9.327 -5.939 1.00 51.30 H new ATOM 375 N GLY A 26 -7.944 -5.170 -7.629 1.00 2.31 N ATOM 376 CA GLY A 26 -7.400 -3.845 -7.864 1.00 1.14 C ATOM 377 C GLY A 26 -6.912 -3.662 -9.287 1.00 71.21 C ATOM 378 O GLY A 26 -7.512 -4.182 -10.227 1.00 61.43 O ATOM 0 H GLY A 26 -7.250 -5.887 -7.416 1.00 2.31 H new ATOM 0 HA2 GLY A 26 -8.164 -3.098 -7.646 1.00 1.14 H new ATOM 0 HA3 GLY A 26 -6.575 -3.667 -7.175 1.00 1.14 H new ATOM 382 N ALA A 27 -5.822 -2.920 -9.447 1.00 5.35 N ATOM 383 CA ALA A 27 -5.254 -2.670 -10.765 1.00 45.05 C ATOM 384 C ALA A 27 -4.533 -3.905 -11.296 1.00 12.02 C ATOM 385 O ALA A 27 -4.796 -4.359 -12.410 1.00 33.33 O ATOM 386 CB ALA A 27 -4.303 -1.483 -10.715 1.00 23.24 C ATOM 0 H ALA A 27 -5.314 -2.481 -8.679 1.00 5.35 H new ATOM 0 HA ALA A 27 -6.072 -2.437 -11.447 1.00 45.05 H new ATOM 0 HB1 ALA A 27 -3.886 -1.308 -11.707 1.00 23.24 H new ATOM 0 HB2 ALA A 27 -4.845 -0.596 -10.388 1.00 23.24 H new ATOM 0 HB3 ALA A 27 -3.495 -1.693 -10.014 1.00 23.24 H new ATOM 392 N CYS A 28 -3.623 -4.444 -10.492 1.00 2.01 N ATOM 393 CA CYS A 28 -2.863 -5.626 -10.880 1.00 61.12 C ATOM 394 C CYS A 28 -3.787 -6.712 -11.424 1.00 43.04 C ATOM 395 O CYS A 28 -5.003 -6.657 -11.239 1.00 2.13 O ATOM 396 CB CYS A 28 -2.072 -6.165 -9.686 1.00 55.22 C ATOM 397 SG CYS A 28 -2.964 -6.070 -8.100 1.00 42.43 S ATOM 0 H CYS A 28 -3.394 -4.081 -9.567 1.00 2.01 H new ATOM 0 HA CYS A 28 -2.167 -5.337 -11.667 1.00 61.12 H new ATOM 0 HB2 CYS A 28 -1.806 -7.204 -9.879 1.00 55.22 H new ATOM 0 HB3 CYS A 28 -1.139 -5.608 -9.600 1.00 55.22 H new ATOM 0 HG CYS A 28 -2.216 -6.551 -7.152 1.00 42.43 H new ATOM 402 N ILE A 29 -3.201 -7.697 -12.096 1.00 62.32 N ATOM 403 CA ILE A 29 -3.971 -8.796 -12.666 1.00 24.12 C ATOM 404 C ILE A 29 -3.128 -10.063 -12.768 1.00 2.13 C ATOM 405 O ILE A 29 -1.898 -10.003 -12.796 1.00 32.25 O ATOM 406 CB ILE A 29 -4.512 -8.439 -14.063 1.00 21.52 C ATOM 407 CG1 ILE A 29 -3.380 -7.929 -14.957 1.00 72.33 C ATOM 408 CG2 ILE A 29 -5.617 -7.400 -13.953 1.00 12.20 C ATOM 409 CD1 ILE A 29 -3.813 -7.653 -16.380 1.00 64.03 C ATOM 0 H ILE A 29 -2.196 -7.757 -12.259 1.00 62.32 H new ATOM 0 HA ILE A 29 -4.811 -8.974 -11.995 1.00 24.12 H new ATOM 0 HB ILE A 29 -4.930 -9.338 -14.516 1.00 21.52 H new ATOM 0 HG12 ILE A 29 -2.971 -7.015 -14.526 1.00 72.33 H new ATOM 0 HG13 ILE A 29 -2.576 -8.665 -14.966 1.00 72.33 H new ATOM 0 HG21 ILE A 29 -5.989 -7.158 -14.948 1.00 12.20 H new ATOM 0 HG22 ILE A 29 -6.432 -7.798 -13.348 1.00 12.20 H new ATOM 0 HG23 ILE A 29 -5.223 -6.498 -13.484 1.00 12.20 H new ATOM 0 HD11 ILE A 29 -2.960 -7.295 -16.957 1.00 64.03 H new ATOM 0 HD12 ILE A 29 -4.195 -8.570 -16.829 1.00 64.03 H new ATOM 0 HD13 ILE A 29 -4.596 -6.895 -16.381 1.00 64.03 H new ATOM 421 N CYS A 30 -3.797 -11.209 -12.825 1.00 33.32 N ATOM 422 CA CYS A 30 -3.111 -12.492 -12.925 1.00 54.23 C ATOM 423 C CYS A 30 -2.584 -12.717 -14.339 1.00 64.03 C ATOM 424 O CYS A 30 -3.355 -12.931 -15.274 1.00 74.32 O ATOM 425 CB CYS A 30 -4.055 -13.631 -12.534 1.00 11.40 C ATOM 426 SG CYS A 30 -3.468 -15.284 -13.024 1.00 32.23 S ATOM 0 H CYS A 30 -4.815 -11.276 -12.804 1.00 33.32 H new ATOM 0 HA CYS A 30 -2.265 -12.478 -12.238 1.00 54.23 H new ATOM 0 HB2 CYS A 30 -4.200 -13.614 -11.454 1.00 11.40 H new ATOM 0 HB3 CYS A 30 -5.029 -13.453 -12.989 1.00 11.40 H new ATOM 431 N ARG A 31 -1.264 -12.667 -14.487 1.00 62.12 N ATOM 432 CA ARG A 31 -0.633 -12.865 -15.786 1.00 45.45 C ATOM 433 C ARG A 31 0.283 -14.085 -15.766 1.00 72.33 C ATOM 434 O ARG A 31 0.464 -14.721 -14.729 1.00 3.34 O ATOM 435 CB ARG A 31 0.166 -11.622 -16.184 1.00 11.34 C ATOM 436 CG ARG A 31 0.074 -10.490 -15.173 1.00 22.22 C ATOM 437 CD ARG A 31 1.344 -10.380 -14.343 1.00 40.14 C ATOM 438 NE ARG A 31 2.028 -9.107 -14.556 1.00 72.01 N ATOM 439 CZ ARG A 31 2.912 -8.901 -15.526 1.00 11.22 C ATOM 440 NH1 ARG A 31 3.217 -9.878 -16.368 1.00 24.31 N ATOM 441 NH2 ARG A 31 3.492 -7.714 -15.655 1.00 61.51 N ATOM 0 H ARG A 31 -0.611 -12.491 -13.723 1.00 62.12 H new ATOM 0 HA ARG A 31 -1.420 -13.034 -16.521 1.00 45.45 H new ATOM 0 HB2 ARG A 31 1.212 -11.899 -16.313 1.00 11.34 H new ATOM 0 HB3 ARG A 31 -0.191 -11.265 -17.150 1.00 11.34 H new ATOM 0 HG2 ARG A 31 -0.104 -9.549 -15.694 1.00 22.22 H new ATOM 0 HG3 ARG A 31 -0.779 -10.657 -14.515 1.00 22.22 H new ATOM 0 HD2 ARG A 31 1.097 -10.487 -13.287 1.00 40.14 H new ATOM 0 HD3 ARG A 31 2.016 -11.200 -14.598 1.00 40.14 H new ATOM 0 HE ARG A 31 1.815 -8.334 -13.925 1.00 72.01 H new ATOM 0 HH11 ARG A 31 2.773 -10.791 -16.272 1.00 24.31 H new ATOM 0 HH12 ARG A 31 3.896 -9.717 -17.112 1.00 24.31 H new ATOM 0 HH21 ARG A 31 3.259 -6.960 -15.009 1.00 61.51 H new ATOM 0 HH22 ARG A 31 4.171 -7.556 -16.400 1.00 61.51 H new ATOM 455 N GLY A 32 0.857 -14.408 -16.922 1.00 11.55 N ATOM 456 CA GLY A 32 1.746 -15.551 -17.015 1.00 34.13 C ATOM 457 C GLY A 32 2.914 -15.457 -16.054 1.00 45.23 C ATOM 458 O GLY A 32 3.574 -16.455 -15.769 1.00 62.23 O ATOM 0 H GLY A 32 0.722 -13.898 -17.795 1.00 11.55 H new ATOM 0 HA2 GLY A 32 1.184 -16.462 -16.811 1.00 34.13 H new ATOM 0 HA3 GLY A 32 2.124 -15.632 -18.034 1.00 34.13 H new ATOM 462 N ASN A 33 3.173 -14.252 -15.555 1.00 75.31 N ATOM 463 CA ASN A 33 4.272 -14.031 -14.623 1.00 11.13 C ATOM 464 C ASN A 33 4.166 -14.969 -13.424 1.00 51.21 C ATOM 465 O ASN A 33 5.121 -15.136 -12.667 1.00 60.21 O ATOM 466 CB ASN A 33 4.280 -12.577 -14.147 1.00 52.43 C ATOM 467 CG ASN A 33 3.703 -12.421 -12.754 1.00 13.24 C ATOM 468 OD1 ASN A 33 2.535 -12.067 -12.589 1.00 70.32 O ATOM 469 ND2 ASN A 33 4.521 -12.684 -11.742 1.00 22.44 N ATOM 0 H ASN A 33 2.637 -13.414 -15.781 1.00 75.31 H new ATOM 0 HA ASN A 33 5.206 -14.241 -15.145 1.00 11.13 H new ATOM 0 HB2 ASN A 33 5.303 -12.200 -14.158 1.00 52.43 H new ATOM 0 HB3 ASN A 33 3.707 -11.966 -14.845 1.00 52.43 H new ATOM 0 HD21 ASN A 33 4.189 -12.596 -10.782 1.00 22.44 H new ATOM 0 HD22 ASN A 33 5.482 -12.975 -11.925 1.00 22.44 H new ATOM 476 N GLY A 34 2.996 -15.579 -13.259 1.00 23.42 N ATOM 477 CA GLY A 34 2.787 -16.493 -12.151 1.00 74.42 C ATOM 478 C GLY A 34 2.285 -15.790 -10.906 1.00 1.32 C ATOM 479 O GLY A 34 2.605 -16.190 -9.786 1.00 62.55 O ATOM 0 H GLY A 34 2.190 -15.457 -13.872 1.00 23.42 H new ATOM 0 HA2 GLY A 34 2.070 -17.259 -12.446 1.00 74.42 H new ATOM 0 HA3 GLY A 34 3.723 -17.004 -11.924 1.00 74.42 H new ATOM 483 N TYR A 35 1.498 -14.737 -11.099 1.00 63.14 N ATOM 484 CA TYR A 35 0.955 -13.973 -9.983 1.00 20.34 C ATOM 485 C TYR A 35 0.178 -12.758 -10.480 1.00 63.23 C ATOM 486 O TYR A 35 0.303 -12.358 -11.638 1.00 72.33 O ATOM 487 CB TYR A 35 2.080 -13.526 -9.048 1.00 43.42 C ATOM 488 CG TYR A 35 1.674 -12.424 -8.096 1.00 43.50 C ATOM 489 CD1 TYR A 35 1.038 -12.715 -6.896 1.00 1.33 C ATOM 490 CD2 TYR A 35 1.928 -11.091 -8.396 1.00 51.25 C ATOM 491 CE1 TYR A 35 0.665 -11.711 -6.023 1.00 52.13 C ATOM 492 CE2 TYR A 35 1.559 -10.080 -7.529 1.00 64.43 C ATOM 493 CZ TYR A 35 0.928 -10.395 -6.344 1.00 72.53 C ATOM 494 OH TYR A 35 0.559 -9.393 -5.477 1.00 53.32 O ATOM 0 H TYR A 35 1.222 -14.393 -12.019 1.00 63.14 H new ATOM 0 HA TYR A 35 0.270 -14.619 -9.434 1.00 20.34 H new ATOM 0 HB2 TYR A 35 2.424 -14.384 -8.471 1.00 43.42 H new ATOM 0 HB3 TYR A 35 2.925 -13.185 -9.647 1.00 43.42 H new ATOM 0 HD1 TYR A 35 0.831 -13.744 -6.641 1.00 1.33 H new ATOM 0 HD2 TYR A 35 2.422 -10.841 -9.323 1.00 51.25 H new ATOM 0 HE1 TYR A 35 0.170 -11.955 -5.094 1.00 52.13 H new ATOM 0 HE2 TYR A 35 1.764 -9.049 -7.778 1.00 64.43 H new ATOM 0 HH TYR A 35 -0.099 -9.739 -4.839 1.00 53.32 H new ATOM 504 N CYS A 36 -0.624 -12.174 -9.596 1.00 64.12 N ATOM 505 CA CYS A 36 -1.422 -11.004 -9.943 1.00 24.33 C ATOM 506 C CYS A 36 -0.533 -9.780 -10.143 1.00 53.22 C ATOM 507 O CYS A 36 -0.489 -8.887 -9.298 1.00 41.22 O ATOM 508 CB CYS A 36 -2.456 -10.724 -8.850 1.00 64.53 C ATOM 509 SG CYS A 36 -4.181 -10.970 -9.380 1.00 13.44 S ATOM 0 H CYS A 36 -0.739 -12.492 -8.634 1.00 64.12 H new ATOM 0 HA CYS A 36 -1.940 -11.212 -10.879 1.00 24.33 H new ATOM 0 HB2 CYS A 36 -2.253 -11.372 -7.998 1.00 64.53 H new ATOM 0 HB3 CYS A 36 -2.336 -9.697 -8.505 1.00 64.53 H new ATOM 0 HG CYS A 36 -4.443 -10.184 -10.382 1.00 13.44 H new ATOM 514 N GLY A 37 0.173 -9.746 -11.269 1.00 41.23 N ATOM 515 CA GLY A 37 1.050 -8.627 -11.561 1.00 65.31 C ATOM 516 C GLY A 37 0.341 -7.512 -12.302 1.00 53.24 C ATOM 517 O GLY A 37 -0.497 -7.767 -13.168 1.00 23.34 O ATOM 0 H GLY A 37 0.153 -10.473 -11.984 1.00 41.23 H new ATOM 0 HA2 GLY A 37 1.459 -8.237 -10.629 1.00 65.31 H new ATOM 0 HA3 GLY A 37 1.893 -8.976 -12.157 1.00 65.31 H new