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 164:sc= -21.2! USER MOD Set 1.2: A 28 CYS SG : rot 66:sc= -0.0544! USER MOD Set 1.3: A 36 CYS SG : rot -88:sc= -27.2! USER MOD Single : A 13 THR OG1 : rot -140:sc= -0.473 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -5.76 K(o=-5.8,f=-12!) USER MOD Single : A 35 TYR OH : rot -10:sc= -0.34 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.901 -9.507 -3.035 1.00 41.41 N ATOM 125 CA ASP A 10 0.079 -10.472 -2.551 1.00 73.41 C ATOM 126 C ASP A 10 -0.134 -10.765 -1.069 1.00 65.41 C ATOM 127 O ASP A 10 0.525 -10.179 -0.209 1.00 12.02 O ATOM 128 CB ASP A 10 1.498 -9.951 -2.783 1.00 32.24 C ATOM 129 CG ASP A 10 2.555 -10.878 -2.214 1.00 53.42 C ATOM 130 OD1 ASP A 10 2.997 -11.791 -2.942 1.00 73.50 O ATOM 131 OD2 ASP A 10 2.941 -10.688 -1.042 1.00 34.31 O ATOM 0 HA ASP A 10 -0.054 -11.399 -3.109 1.00 73.41 H new ATOM 0 HB2 ASP A 10 1.666 -9.826 -3.853 1.00 32.24 H new ATOM 0 HB3 ASP A 10 1.599 -8.966 -2.328 1.00 32.24 H new ATOM 136 N LEU A 11 -1.057 -11.675 -0.777 1.00 41.25 N ATOM 137 CA LEU A 11 -1.357 -12.045 0.601 1.00 32.42 C ATOM 138 C LEU A 11 -1.348 -13.561 0.772 1.00 23.10 C ATOM 139 O LEU A 11 -0.336 -14.146 1.157 1.00 35.33 O ATOM 140 CB LEU A 11 -2.717 -11.482 1.017 1.00 75.44 C ATOM 141 CG LEU A 11 -3.256 -11.956 2.367 1.00 3.23 C ATOM 142 CD1 LEU A 11 -3.363 -10.790 3.338 1.00 44.23 C ATOM 143 CD2 LEU A 11 -4.607 -12.634 2.195 1.00 61.22 C ATOM 0 H LEU A 11 -1.610 -12.170 -1.476 1.00 41.25 H new ATOM 0 HA LEU A 11 -0.584 -11.621 1.241 1.00 32.42 H new ATOM 0 HB2 LEU A 11 -2.646 -10.395 1.038 1.00 75.44 H new ATOM 0 HB3 LEU A 11 -3.445 -11.739 0.247 1.00 75.44 H new ATOM 0 HG LEU A 11 -2.557 -12.684 2.780 1.00 3.23 H new ATOM 0 HD11 LEU A 11 -3.748 -11.146 4.293 1.00 44.23 H new ATOM 0 HD12 LEU A 11 -2.378 -10.348 3.486 1.00 44.23 H new ATOM 0 HD13 LEU A 11 -4.040 -10.039 2.931 1.00 44.23 H new ATOM 0 HD21 LEU A 11 -4.975 -12.965 3.166 1.00 61.22 H new ATOM 0 HD22 LEU A 11 -5.315 -11.929 1.760 1.00 61.22 H new ATOM 0 HD23 LEU A 11 -4.501 -13.495 1.535 1.00 61.22 H new ATOM 155 N GLY A 12 -2.481 -14.192 0.480 1.00 14.34 N ATOM 156 CA GLY A 12 -2.582 -15.634 0.606 1.00 44.01 C ATOM 157 C GLY A 12 -2.226 -16.354 -0.680 1.00 1.12 C ATOM 158 O GLY A 12 -1.150 -16.144 -1.242 1.00 13.24 O ATOM 0 H GLY A 12 -3.331 -13.730 0.158 1.00 14.34 H new ATOM 0 HA2 GLY A 12 -1.921 -15.973 1.404 1.00 44.01 H new ATOM 0 HA3 GLY A 12 -3.598 -15.900 0.899 1.00 44.01 H new ATOM 162 N THR A 13 -3.131 -17.208 -1.148 1.00 22.12 N ATOM 163 CA THR A 13 -2.906 -17.964 -2.373 1.00 72.05 C ATOM 164 C THR A 13 -2.588 -17.037 -3.541 1.00 15.31 C ATOM 165 O THR A 13 -1.862 -17.409 -4.463 1.00 24.10 O ATOM 166 CB THR A 13 -4.131 -18.825 -2.735 1.00 53.21 C ATOM 167 OG1 THR A 13 -5.262 -17.985 -2.990 1.00 53.45 O ATOM 168 CG2 THR A 13 -4.459 -19.798 -1.613 1.00 12.13 C ATOM 0 H THR A 13 -4.027 -17.393 -0.697 1.00 22.12 H new ATOM 0 HA THR A 13 -2.053 -18.617 -2.189 1.00 72.05 H new ATOM 0 HB THR A 13 -3.893 -19.396 -3.632 1.00 53.21 H new ATOM 0 HG1 THR A 13 -6.066 -18.394 -2.607 1.00 53.45 H new ATOM 0 HG21 THR A 13 -5.327 -20.395 -1.891 1.00 12.13 H new ATOM 0 HG22 THR A 13 -3.607 -20.455 -1.441 1.00 12.13 H new ATOM 0 HG23 THR A 13 -4.678 -19.242 -0.702 1.00 12.13 H new ATOM 176 N LEU A 14 -3.136 -15.827 -3.496 1.00 34.43 N ATOM 177 CA LEU A 14 -2.910 -14.845 -4.550 1.00 75.24 C ATOM 178 C LEU A 14 -1.457 -14.381 -4.560 1.00 75.22 C ATOM 179 O LEU A 14 -0.978 -13.829 -5.551 1.00 45.20 O ATOM 180 CB LEU A 14 -3.840 -13.645 -4.364 1.00 41.31 C ATOM 181 CG LEU A 14 -3.619 -12.471 -5.319 1.00 15.45 C ATOM 182 CD1 LEU A 14 -2.487 -11.585 -4.823 1.00 22.11 C ATOM 183 CD2 LEU A 14 -3.329 -12.974 -6.725 1.00 11.10 C ATOM 0 H LEU A 14 -3.740 -15.503 -2.741 1.00 34.43 H new ATOM 0 HA LEU A 14 -3.127 -15.319 -5.507 1.00 75.24 H new ATOM 0 HB2 LEU A 14 -4.869 -13.988 -4.473 1.00 41.31 H new ATOM 0 HB3 LEU A 14 -3.732 -13.282 -3.342 1.00 41.31 H new ATOM 0 HG LEU A 14 -4.532 -11.876 -5.349 1.00 15.45 H new ATOM 0 HD11 LEU A 14 -2.344 -10.755 -5.515 1.00 22.11 H new ATOM 0 HD12 LEU A 14 -2.736 -11.195 -3.836 1.00 22.11 H new ATOM 0 HD13 LEU A 14 -1.568 -12.168 -4.762 1.00 22.11 H new ATOM 0 HD21 LEU A 14 -3.175 -12.125 -7.391 1.00 11.10 H new ATOM 0 HD22 LEU A 14 -2.432 -13.593 -6.712 1.00 11.10 H new ATOM 0 HD23 LEU A 14 -4.173 -13.565 -7.081 1.00 11.10 H new ATOM 195 N LEU A 15 -0.761 -14.611 -3.452 1.00 52.34 N ATOM 196 CA LEU A 15 0.639 -14.218 -3.334 1.00 32.35 C ATOM 197 C LEU A 15 1.414 -14.576 -4.598 1.00 13.31 C ATOM 198 O LEU A 15 2.359 -13.884 -4.975 1.00 44.45 O ATOM 199 CB LEU A 15 1.278 -14.897 -2.121 1.00 20.31 C ATOM 200 CG LEU A 15 2.747 -14.561 -1.860 1.00 71.55 C ATOM 201 CD1 LEU A 15 2.875 -13.601 -0.688 1.00 22.50 C ATOM 202 CD2 LEU A 15 3.547 -15.830 -1.603 1.00 75.32 C ATOM 0 H LEU A 15 -1.143 -15.067 -2.623 1.00 52.34 H new ATOM 0 HA LEU A 15 0.678 -13.137 -3.201 1.00 32.35 H new ATOM 0 HB2 LEU A 15 0.702 -14.630 -1.235 1.00 20.31 H new ATOM 0 HB3 LEU A 15 1.189 -15.976 -2.245 1.00 20.31 H new ATOM 0 HG LEU A 15 3.152 -14.074 -2.747 1.00 71.55 H new ATOM 0 HD11 LEU A 15 3.927 -13.373 -0.517 1.00 22.50 H new ATOM 0 HD12 LEU A 15 2.336 -12.680 -0.911 1.00 22.50 H new ATOM 0 HD13 LEU A 15 2.453 -14.060 0.206 1.00 22.50 H new ATOM 0 HD21 LEU A 15 4.590 -15.572 -1.419 1.00 75.32 H new ATOM 0 HD22 LEU A 15 3.142 -16.345 -0.732 1.00 75.32 H new ATOM 0 HD23 LEU A 15 3.483 -16.483 -2.473 1.00 75.32 H new ATOM 214 N PHE A 16 1.005 -15.659 -5.249 1.00 63.55 N ATOM 215 CA PHE A 16 1.660 -16.108 -6.473 1.00 22.34 C ATOM 216 C PHE A 16 0.764 -17.069 -7.248 1.00 51.05 C ATOM 217 O PHE A 16 -0.338 -17.398 -6.809 1.00 71.33 O ATOM 218 CB PHE A 16 2.991 -16.788 -6.144 1.00 2.32 C ATOM 219 CG PHE A 16 4.091 -15.821 -5.809 1.00 61.24 C ATOM 220 CD1 PHE A 16 4.458 -14.831 -6.707 1.00 32.13 C ATOM 221 CD2 PHE A 16 4.758 -15.902 -4.598 1.00 20.34 C ATOM 222 CE1 PHE A 16 5.470 -13.941 -6.402 1.00 1.04 C ATOM 223 CE2 PHE A 16 5.771 -15.015 -4.287 1.00 10.42 C ATOM 224 CZ PHE A 16 6.127 -14.032 -5.190 1.00 33.12 C ATOM 0 H PHE A 16 0.223 -16.242 -4.950 1.00 63.55 H new ATOM 0 HA PHE A 16 1.850 -15.234 -7.096 1.00 22.34 H new ATOM 0 HB2 PHE A 16 2.845 -17.466 -5.303 1.00 2.32 H new ATOM 0 HB3 PHE A 16 3.299 -17.396 -6.994 1.00 2.32 H new ATOM 0 HD1 PHE A 16 3.947 -14.754 -7.656 1.00 32.13 H new ATOM 0 HD2 PHE A 16 4.483 -16.668 -3.888 1.00 20.34 H new ATOM 0 HE1 PHE A 16 5.747 -13.175 -7.111 1.00 1.04 H new ATOM 0 HE2 PHE A 16 6.284 -15.090 -3.339 1.00 10.42 H new ATOM 0 HZ PHE A 16 6.917 -13.336 -4.949 1.00 33.12 H new ATOM 234 N ARG A 17 1.245 -17.514 -8.405 1.00 32.34 N ATOM 235 CA ARG A 17 0.487 -18.435 -9.243 1.00 63.42 C ATOM 236 C ARG A 17 -0.954 -17.962 -9.406 1.00 72.20 C ATOM 237 O ARG A 17 -1.857 -18.762 -9.652 1.00 75.15 O ATOM 238 CB ARG A 17 0.509 -19.842 -8.641 1.00 52.33 C ATOM 239 CG ARG A 17 -0.112 -20.898 -9.540 1.00 70.42 C ATOM 240 CD ARG A 17 -1.254 -21.621 -8.844 1.00 34.03 C ATOM 241 NE ARG A 17 -2.094 -22.354 -9.787 1.00 33.41 N ATOM 242 CZ ARG A 17 -1.752 -23.521 -10.322 1.00 75.11 C ATOM 243 NH1 ARG A 17 -0.594 -24.084 -10.008 1.00 61.21 N ATOM 244 NH2 ARG A 17 -2.571 -24.127 -11.173 1.00 24.30 N ATOM 0 H ARG A 17 2.155 -17.252 -8.783 1.00 32.34 H new ATOM 0 HA ARG A 17 0.956 -18.461 -10.227 1.00 63.42 H new ATOM 0 HB2 ARG A 17 1.541 -20.120 -8.427 1.00 52.33 H new ATOM 0 HB3 ARG A 17 -0.022 -19.829 -7.689 1.00 52.33 H new ATOM 0 HG2 ARG A 17 -0.479 -20.430 -10.453 1.00 70.42 H new ATOM 0 HG3 ARG A 17 0.650 -21.619 -9.836 1.00 70.42 H new ATOM 0 HD2 ARG A 17 -0.848 -22.313 -8.106 1.00 34.03 H new ATOM 0 HD3 ARG A 17 -1.864 -20.898 -8.302 1.00 34.03 H new ATOM 0 HE ARG A 17 -2.992 -21.948 -10.049 1.00 33.41 H new ATOM 0 HH11 ARG A 17 0.037 -23.621 -9.354 1.00 61.21 H new ATOM 0 HH12 ARG A 17 -0.334 -24.980 -10.420 1.00 61.21 H new ATOM 0 HH21 ARG A 17 -3.463 -23.697 -11.416 1.00 24.30 H new ATOM 0 HH22 ARG A 17 -2.308 -25.023 -11.584 1.00 24.30 H new ATOM 258 N CYS A 18 -1.162 -16.657 -9.266 1.00 75.32 N ATOM 259 CA CYS A 18 -2.493 -16.077 -9.396 1.00 53.45 C ATOM 260 C CYS A 18 -3.481 -17.099 -9.952 1.00 1.22 C ATOM 261 O CYS A 18 -3.468 -17.405 -11.144 1.00 71.31 O ATOM 262 CB CYS A 18 -2.449 -14.847 -10.306 1.00 73.22 C ATOM 263 SG CYS A 18 -1.681 -15.151 -11.930 1.00 4.24 S ATOM 0 H CYS A 18 -0.426 -15.981 -9.062 1.00 75.32 H new ATOM 0 HA CYS A 18 -2.829 -15.776 -8.404 1.00 53.45 H new ATOM 0 HB2 CYS A 18 -3.466 -14.485 -10.459 1.00 73.22 H new ATOM 0 HB3 CYS A 18 -1.900 -14.053 -9.799 1.00 73.22 H new ATOM 268 N ARG A 19 -4.336 -17.622 -9.079 1.00 25.30 N ATOM 269 CA ARG A 19 -5.329 -18.610 -9.481 1.00 72.43 C ATOM 270 C ARG A 19 -6.240 -18.053 -10.571 1.00 12.30 C ATOM 271 O ARG A 19 -6.926 -18.804 -11.265 1.00 12.43 O ATOM 272 CB ARG A 19 -6.165 -19.045 -8.276 1.00 1.53 C ATOM 273 CG ARG A 19 -6.339 -17.954 -7.231 1.00 21.41 C ATOM 274 CD ARG A 19 -5.379 -18.140 -6.067 1.00 25.44 C ATOM 275 NE ARG A 19 -5.390 -19.511 -5.561 1.00 43.43 N ATOM 276 CZ ARG A 19 -6.401 -20.033 -4.877 1.00 20.15 C ATOM 277 NH1 ARG A 19 -7.477 -19.304 -4.617 1.00 53.31 N ATOM 278 NH2 ARG A 19 -6.337 -21.288 -4.450 1.00 41.01 N ATOM 0 H ARG A 19 -4.361 -17.378 -8.089 1.00 25.30 H new ATOM 0 HA ARG A 19 -4.801 -19.476 -9.880 1.00 72.43 H new ATOM 0 HB2 ARG A 19 -7.148 -19.365 -8.622 1.00 1.53 H new ATOM 0 HB3 ARG A 19 -5.694 -19.911 -7.811 1.00 1.53 H new ATOM 0 HG2 ARG A 19 -6.172 -16.979 -7.690 1.00 21.41 H new ATOM 0 HG3 ARG A 19 -7.365 -17.962 -6.863 1.00 21.41 H new ATOM 0 HD2 ARG A 19 -4.369 -17.879 -6.385 1.00 25.44 H new ATOM 0 HD3 ARG A 19 -5.647 -17.455 -5.263 1.00 25.44 H new ATOM 0 HE ARG A 19 -4.577 -20.099 -5.743 1.00 43.43 H new ATOM 0 HH11 ARG A 19 -7.530 -18.339 -4.943 1.00 53.31 H new ATOM 0 HH12 ARG A 19 -8.252 -19.708 -4.091 1.00 53.31 H new ATOM 0 HH21 ARG A 19 -5.511 -21.852 -4.647 1.00 41.01 H new ATOM 0 HH22 ARG A 19 -7.114 -21.688 -3.925 1.00 41.01 H new ATOM 292 N ARG A 20 -6.242 -16.732 -10.715 1.00 3.50 N ATOM 293 CA ARG A 20 -7.069 -16.073 -11.719 1.00 33.34 C ATOM 294 C ARG A 20 -7.203 -14.583 -11.421 1.00 4.31 C ATOM 295 O ARG A 20 -7.116 -14.160 -10.268 1.00 4.40 O ATOM 296 CB ARG A 20 -8.455 -16.720 -11.771 1.00 41.45 C ATOM 297 CG ARG A 20 -9.073 -16.948 -10.402 1.00 21.32 C ATOM 298 CD ARG A 20 -9.596 -18.369 -10.257 1.00 11.21 C ATOM 299 NE ARG A 20 -10.791 -18.429 -9.419 1.00 23.30 N ATOM 300 CZ ARG A 20 -11.434 -19.557 -9.137 1.00 12.41 C ATOM 301 NH1 ARG A 20 -11.000 -20.711 -9.623 1.00 20.20 N ATOM 302 NH2 ARG A 20 -12.514 -19.530 -8.367 1.00 34.54 N ATOM 0 H ARG A 20 -5.680 -16.097 -10.149 1.00 3.50 H new ATOM 0 HA ARG A 20 -6.583 -16.189 -12.688 1.00 33.34 H new ATOM 0 HB2 ARG A 20 -9.120 -16.088 -12.359 1.00 41.45 H new ATOM 0 HB3 ARG A 20 -8.381 -17.675 -12.291 1.00 41.45 H new ATOM 0 HG2 ARG A 20 -8.330 -16.752 -9.629 1.00 21.32 H new ATOM 0 HG3 ARG A 20 -9.888 -16.241 -10.247 1.00 21.32 H new ATOM 0 HD2 ARG A 20 -9.824 -18.774 -11.243 1.00 11.21 H new ATOM 0 HD3 ARG A 20 -8.818 -18.999 -9.825 1.00 11.21 H new ATOM 0 HE ARG A 20 -11.151 -17.558 -9.029 1.00 23.30 H new ATOM 0 HH11 ARG A 20 -10.170 -20.735 -10.215 1.00 20.20 H new ATOM 0 HH12 ARG A 20 -11.496 -21.575 -9.405 1.00 20.20 H new ATOM 0 HH21 ARG A 20 -12.851 -18.643 -7.992 1.00 34.54 H new ATOM 0 HH22 ARG A 20 -13.008 -20.396 -8.150 1.00 34.54 H new ATOM 316 N ASP A 21 -7.413 -13.792 -12.468 1.00 34.35 N ATOM 317 CA ASP A 21 -7.559 -12.349 -12.319 1.00 12.04 C ATOM 318 C ASP A 21 -8.532 -12.014 -11.192 1.00 72.43 C ATOM 319 O ASP A 21 -8.480 -10.928 -10.615 1.00 65.43 O ATOM 320 CB ASP A 21 -8.043 -11.726 -13.629 1.00 42.10 C ATOM 321 CG ASP A 21 -7.135 -12.056 -14.797 1.00 63.51 C ATOM 322 OD1 ASP A 21 -5.963 -11.625 -14.779 1.00 2.33 O ATOM 323 OD2 ASP A 21 -7.596 -12.748 -15.729 1.00 45.32 O ATOM 0 H ASP A 21 -7.486 -14.126 -13.429 1.00 34.35 H new ATOM 0 HA ASP A 21 -6.583 -11.934 -12.067 1.00 12.04 H new ATOM 0 HB2 ASP A 21 -9.051 -12.079 -13.845 1.00 42.10 H new ATOM 0 HB3 ASP A 21 -8.102 -10.644 -13.513 1.00 42.10 H new ATOM 328 N SER A 22 -9.420 -12.955 -10.886 1.00 14.44 N ATOM 329 CA SER A 22 -10.409 -12.758 -9.832 1.00 2.32 C ATOM 330 C SER A 22 -9.730 -12.435 -8.504 1.00 53.20 C ATOM 331 O SER A 22 -10.292 -11.736 -7.661 1.00 14.31 O ATOM 332 CB SER A 22 -11.281 -14.006 -9.682 1.00 2.23 C ATOM 333 OG SER A 22 -12.587 -13.666 -9.250 1.00 31.30 O ATOM 0 H SER A 22 -9.475 -13.860 -11.352 1.00 14.44 H new ATOM 0 HA SER A 22 -11.040 -11.915 -10.112 1.00 2.32 H new ATOM 0 HB2 SER A 22 -11.335 -14.532 -10.635 1.00 2.23 H new ATOM 0 HB3 SER A 22 -10.824 -14.689 -8.966 1.00 2.23 H new ATOM 0 HG SER A 22 -13.125 -14.480 -9.163 1.00 31.30 H new ATOM 339 N ASP A 23 -8.519 -12.949 -8.326 1.00 24.32 N ATOM 340 CA ASP A 23 -7.761 -12.716 -7.102 1.00 13.24 C ATOM 341 C ASP A 23 -7.143 -11.321 -7.103 1.00 32.15 C ATOM 342 O ASP A 23 -6.459 -10.933 -6.155 1.00 63.13 O ATOM 343 CB ASP A 23 -6.666 -13.772 -6.945 1.00 35.35 C ATOM 344 CG ASP A 23 -5.770 -13.863 -8.164 1.00 10.32 C ATOM 345 OD1 ASP A 23 -5.546 -12.820 -8.815 1.00 30.44 O ATOM 346 OD2 ASP A 23 -5.292 -14.976 -8.467 1.00 2.42 O ATOM 0 H ASP A 23 -8.040 -13.530 -9.014 1.00 24.32 H new ATOM 0 HA ASP A 23 -8.448 -12.789 -6.259 1.00 13.24 H new ATOM 0 HB2 ASP A 23 -6.061 -13.536 -6.070 1.00 35.35 H new ATOM 0 HB3 ASP A 23 -7.126 -14.743 -6.762 1.00 35.35 H new ATOM 351 N CYS A 24 -7.388 -10.572 -8.172 1.00 51.22 N ATOM 352 CA CYS A 24 -6.855 -9.221 -8.298 1.00 51.33 C ATOM 353 C CYS A 24 -7.983 -8.200 -8.424 1.00 21.45 C ATOM 354 O CYS A 24 -8.267 -7.682 -9.503 1.00 55.13 O ATOM 355 CB CYS A 24 -5.930 -9.126 -9.513 1.00 61.32 C ATOM 356 SG CYS A 24 -4.170 -8.914 -9.093 1.00 52.20 S ATOM 0 H CYS A 24 -7.953 -10.878 -8.964 1.00 51.22 H new ATOM 0 HA CYS A 24 -6.285 -8.998 -7.396 1.00 51.33 H new ATOM 0 HB2 CYS A 24 -6.043 -10.029 -10.114 1.00 61.32 H new ATOM 0 HB3 CYS A 24 -6.248 -8.288 -10.134 1.00 61.32 H new ATOM 0 HG CYS A 24 -3.440 -9.173 -10.137 1.00 52.20 H new ATOM 361 N PRO A 25 -8.641 -7.904 -7.293 1.00 31.51 N ATOM 362 CA PRO A 25 -9.747 -6.944 -7.249 1.00 55.24 C ATOM 363 C PRO A 25 -9.279 -5.509 -7.468 1.00 24.32 C ATOM 364 O PRO A 25 -10.090 -4.599 -7.635 1.00 24.53 O ATOM 365 CB PRO A 25 -10.309 -7.113 -5.836 1.00 31.44 C ATOM 366 CG PRO A 25 -9.166 -7.631 -5.033 1.00 64.33 C ATOM 367 CD PRO A 25 -8.355 -8.484 -5.970 1.00 35.41 C ATOM 0 HA PRO A 25 -10.477 -7.128 -8.037 1.00 55.24 H new ATOM 0 HB2 PRO A 25 -10.674 -6.166 -5.439 1.00 31.44 H new ATOM 0 HB3 PRO A 25 -11.148 -7.808 -5.824 1.00 31.44 H new ATOM 0 HG2 PRO A 25 -8.567 -6.813 -4.633 1.00 64.33 H new ATOM 0 HG3 PRO A 25 -9.519 -8.213 -4.182 1.00 64.33 H new ATOM 0 HD2 PRO A 25 -7.292 -8.441 -5.734 1.00 35.41 H new ATOM 0 HD3 PRO A 25 -8.651 -9.532 -5.918 1.00 35.41 H new ATOM 375 N GLY A 26 -7.963 -5.314 -7.466 1.00 33.52 N ATOM 376 CA GLY A 26 -7.410 -3.988 -7.665 1.00 44.10 C ATOM 377 C GLY A 26 -6.975 -3.750 -9.098 1.00 21.34 C ATOM 378 O GLY A 26 -7.558 -4.302 -10.030 1.00 32.41 O ATOM 0 H GLY A 26 -7.271 -6.051 -7.330 1.00 33.52 H new ATOM 0 HA2 GLY A 26 -8.154 -3.242 -7.386 1.00 44.10 H new ATOM 0 HA3 GLY A 26 -6.556 -3.851 -7.002 1.00 44.10 H new ATOM 382 N ALA A 27 -5.948 -2.925 -9.274 1.00 13.24 N ATOM 383 CA ALA A 27 -5.436 -2.616 -10.603 1.00 0.43 C ATOM 384 C ALA A 27 -4.709 -3.814 -11.203 1.00 44.22 C ATOM 385 O ALA A 27 -4.962 -4.199 -12.345 1.00 53.30 O ATOM 386 CB ALA A 27 -4.511 -1.409 -10.544 1.00 62.11 C ATOM 0 H ALA A 27 -5.454 -2.459 -8.513 1.00 13.24 H new ATOM 0 HA ALA A 27 -6.283 -2.379 -11.247 1.00 0.43 H new ATOM 0 HB1 ALA A 27 -4.136 -1.189 -11.543 1.00 62.11 H new ATOM 0 HB2 ALA A 27 -5.061 -0.547 -10.165 1.00 62.11 H new ATOM 0 HB3 ALA A 27 -3.673 -1.625 -9.881 1.00 62.11 H new ATOM 392 N CYS A 28 -3.803 -4.400 -10.428 1.00 4.45 N ATOM 393 CA CYS A 28 -3.037 -5.554 -10.883 1.00 1.33 C ATOM 394 C CYS A 28 -3.960 -6.634 -11.439 1.00 30.03 C ATOM 395 O CYS A 28 -5.178 -6.573 -11.266 1.00 23.42 O ATOM 396 CB CYS A 28 -2.201 -6.123 -9.734 1.00 54.22 C ATOM 397 SG CYS A 28 -3.113 -6.297 -8.167 1.00 10.33 S ATOM 0 H CYS A 28 -3.581 -4.094 -9.481 1.00 4.45 H new ATOM 0 HA CYS A 28 -2.370 -5.225 -11.680 1.00 1.33 H new ATOM 0 HB2 CYS A 28 -1.815 -7.099 -10.028 1.00 54.22 H new ATOM 0 HB3 CYS A 28 -1.339 -5.476 -9.571 1.00 54.22 H new ATOM 0 HG CYS A 28 -4.048 -7.189 -8.306 1.00 10.33 H new ATOM 402 N ILE A 29 -3.372 -7.621 -12.106 1.00 42.11 N ATOM 403 CA ILE A 29 -4.141 -8.715 -12.686 1.00 22.01 C ATOM 404 C ILE A 29 -3.284 -9.967 -12.841 1.00 52.05 C ATOM 405 O ILE A 29 -2.057 -9.889 -12.909 1.00 11.25 O ATOM 406 CB ILE A 29 -4.721 -8.329 -14.060 1.00 24.44 C ATOM 407 CG1 ILE A 29 -3.628 -7.733 -14.949 1.00 52.34 C ATOM 408 CG2 ILE A 29 -5.870 -7.347 -13.892 1.00 74.25 C ATOM 409 CD1 ILE A 29 -4.118 -7.338 -16.325 1.00 0.30 C ATOM 0 H ILE A 29 -2.366 -7.686 -12.258 1.00 42.11 H new ATOM 0 HA ILE A 29 -4.962 -8.923 -12.000 1.00 22.01 H new ATOM 0 HB ILE A 29 -5.105 -9.228 -14.542 1.00 24.44 H new ATOM 0 HG12 ILE A 29 -3.208 -6.856 -14.456 1.00 52.34 H new ATOM 0 HG13 ILE A 29 -2.820 -8.458 -15.054 1.00 52.34 H new ATOM 0 HG21 ILE A 29 -6.270 -7.084 -14.871 1.00 74.25 H new ATOM 0 HG22 ILE A 29 -6.655 -7.805 -13.291 1.00 74.25 H new ATOM 0 HG23 ILE A 29 -5.510 -6.447 -13.393 1.00 74.25 H new ATOM 0 HD11 ILE A 29 -3.291 -6.923 -16.901 1.00 0.30 H new ATOM 0 HD12 ILE A 29 -4.512 -8.216 -16.837 1.00 0.30 H new ATOM 0 HD13 ILE A 29 -4.905 -6.590 -16.230 1.00 0.30 H new ATOM 421 N CYS A 30 -3.939 -11.122 -12.900 1.00 51.31 N ATOM 422 CA CYS A 30 -3.239 -12.392 -13.049 1.00 51.34 C ATOM 423 C CYS A 30 -2.719 -12.562 -14.474 1.00 32.11 C ATOM 424 O CYS A 30 -3.495 -12.597 -15.429 1.00 13.40 O ATOM 425 CB CYS A 30 -4.167 -13.554 -12.691 1.00 24.51 C ATOM 426 SG CYS A 30 -3.552 -15.186 -13.220 1.00 13.13 S ATOM 0 H CYS A 30 -4.954 -11.204 -12.847 1.00 51.31 H new ATOM 0 HA CYS A 30 -2.388 -12.392 -12.368 1.00 51.34 H new ATOM 0 HB2 CYS A 30 -4.317 -13.566 -11.611 1.00 24.51 H new ATOM 0 HB3 CYS A 30 -5.142 -13.380 -13.146 1.00 24.51 H new ATOM 431 N ARG A 31 -1.401 -12.668 -14.608 1.00 72.31 N ATOM 432 CA ARG A 31 -0.777 -12.834 -15.915 1.00 72.02 C ATOM 433 C ARG A 31 0.173 -14.028 -15.916 1.00 44.44 C ATOM 434 O ARG A 31 0.371 -14.678 -14.891 1.00 10.10 O ATOM 435 CB ARG A 31 -0.019 -11.564 -16.307 1.00 32.31 C ATOM 436 CG ARG A 31 1.113 -11.213 -15.355 1.00 53.33 C ATOM 437 CD ARG A 31 0.628 -10.331 -14.215 1.00 43.00 C ATOM 438 NE ARG A 31 0.032 -9.089 -14.699 1.00 53.10 N ATOM 439 CZ ARG A 31 0.739 -8.070 -15.174 1.00 4.12 C ATOM 440 NH1 ARG A 31 2.062 -8.145 -15.228 1.00 70.44 N ATOM 441 NH2 ARG A 31 0.124 -6.973 -15.596 1.00 1.43 N ATOM 0 H ARG A 31 -0.745 -12.642 -13.828 1.00 72.31 H new ATOM 0 HA ARG A 31 -1.565 -13.018 -16.645 1.00 72.02 H new ATOM 0 HB2 ARG A 31 0.387 -11.688 -17.311 1.00 32.31 H new ATOM 0 HB3 ARG A 31 -0.720 -10.730 -16.348 1.00 32.31 H new ATOM 0 HG2 ARG A 31 1.546 -12.128 -14.950 1.00 53.33 H new ATOM 0 HG3 ARG A 31 1.904 -10.700 -15.902 1.00 53.33 H new ATOM 0 HD2 ARG A 31 -0.105 -10.877 -13.621 1.00 43.00 H new ATOM 0 HD3 ARG A 31 1.464 -10.099 -13.555 1.00 43.00 H new ATOM 0 HE ARG A 31 -0.984 -8.999 -14.671 1.00 53.10 H new ATOM 0 HH11 ARG A 31 2.539 -8.987 -14.904 1.00 70.44 H new ATOM 0 HH12 ARG A 31 2.603 -7.361 -15.593 1.00 70.44 H new ATOM 0 HH21 ARG A 31 -0.893 -6.911 -15.556 1.00 1.43 H new ATOM 0 HH22 ARG A 31 0.668 -6.191 -15.961 1.00 1.43 H new ATOM 455 N GLY A 32 0.760 -14.310 -17.076 1.00 54.11 N ATOM 456 CA GLY A 32 1.682 -15.425 -17.189 1.00 54.13 C ATOM 457 C GLY A 32 2.847 -15.313 -16.226 1.00 60.55 C ATOM 458 O GLY A 32 3.520 -16.302 -15.939 1.00 33.41 O ATOM 0 H GLY A 32 0.613 -13.786 -17.939 1.00 54.11 H new ATOM 0 HA2 GLY A 32 1.147 -16.356 -17.000 1.00 54.13 H new ATOM 0 HA3 GLY A 32 2.062 -15.477 -18.209 1.00 54.13 H new ATOM 462 N ASN A 33 3.087 -14.105 -15.728 1.00 45.02 N ATOM 463 CA ASN A 33 4.182 -13.867 -14.794 1.00 33.43 C ATOM 464 C ASN A 33 4.087 -14.806 -13.595 1.00 33.21 C ATOM 465 O ASN A 33 5.043 -14.960 -12.836 1.00 71.12 O ATOM 466 CB ASN A 33 4.168 -12.413 -14.319 1.00 50.01 C ATOM 467 CG ASN A 33 3.598 -12.266 -12.922 1.00 33.24 C ATOM 468 OD1 ASN A 33 2.430 -11.917 -12.749 1.00 51.12 O ATOM 469 ND2 ASN A 33 4.422 -12.533 -11.915 1.00 62.13 N ATOM 0 H ASN A 33 2.538 -13.276 -15.955 1.00 45.02 H new ATOM 0 HA ASN A 33 5.120 -14.063 -15.314 1.00 33.43 H new ATOM 0 HB2 ASN A 33 5.184 -12.018 -14.337 1.00 50.01 H new ATOM 0 HB3 ASN A 33 3.580 -11.813 -15.013 1.00 50.01 H new ATOM 0 HD21 ASN A 33 4.094 -12.452 -10.953 1.00 62.13 H new ATOM 0 HD22 ASN A 33 5.383 -12.819 -12.104 1.00 62.13 H new ATOM 476 N GLY A 34 2.925 -15.433 -13.431 1.00 43.31 N ATOM 477 CA GLY A 34 2.727 -16.349 -12.323 1.00 55.04 C ATOM 478 C GLY A 34 2.237 -15.648 -11.072 1.00 11.12 C ATOM 479 O GLY A 34 2.572 -16.047 -9.957 1.00 25.45 O ATOM 0 H GLY A 34 2.118 -15.323 -14.045 1.00 43.31 H new ATOM 0 HA2 GLY A 34 2.007 -17.114 -12.613 1.00 55.04 H new ATOM 0 HA3 GLY A 34 3.665 -16.860 -12.106 1.00 55.04 H new ATOM 483 N TYR A 35 1.443 -14.599 -11.256 1.00 32.15 N ATOM 484 CA TYR A 35 0.909 -13.838 -10.132 1.00 25.10 C ATOM 485 C TYR A 35 0.114 -12.631 -10.620 1.00 43.00 C ATOM 486 O TYR A 35 0.218 -12.232 -11.781 1.00 35.35 O ATOM 487 CB TYR A 35 2.045 -13.378 -9.216 1.00 34.44 C ATOM 488 CG TYR A 35 1.653 -12.254 -8.284 1.00 41.41 C ATOM 489 CD1 TYR A 35 1.040 -12.516 -7.065 1.00 52.24 C ATOM 490 CD2 TYR A 35 1.898 -10.928 -8.623 1.00 34.33 C ATOM 491 CE1 TYR A 35 0.680 -11.491 -6.212 1.00 32.12 C ATOM 492 CE2 TYR A 35 1.542 -9.897 -7.775 1.00 23.24 C ATOM 493 CZ TYR A 35 0.933 -10.184 -6.571 1.00 3.43 C ATOM 494 OH TYR A 35 0.577 -9.160 -5.723 1.00 25.15 O ATOM 0 H TYR A 35 1.155 -14.256 -12.172 1.00 32.15 H new ATOM 0 HA TYR A 35 0.239 -14.489 -9.571 1.00 25.10 H new ATOM 0 HB2 TYR A 35 2.390 -14.226 -8.624 1.00 34.44 H new ATOM 0 HB3 TYR A 35 2.886 -13.054 -9.829 1.00 34.44 H new ATOM 0 HD1 TYR A 35 0.842 -13.539 -6.780 1.00 52.24 H new ATOM 0 HD2 TYR A 35 2.375 -10.700 -9.565 1.00 34.33 H new ATOM 0 HE1 TYR A 35 0.203 -11.712 -5.269 1.00 32.12 H new ATOM 0 HE2 TYR A 35 1.739 -8.872 -8.053 1.00 23.24 H new ATOM 0 HH TYR A 35 0.020 -9.514 -4.998 1.00 25.15 H new ATOM 504 N CYS A 36 -0.679 -12.052 -9.725 1.00 32.31 N ATOM 505 CA CYS A 36 -1.493 -10.890 -10.061 1.00 61.44 C ATOM 506 C CYS A 36 -0.625 -9.644 -10.214 1.00 32.44 C ATOM 507 O CYS A 36 -0.608 -8.777 -9.342 1.00 13.51 O ATOM 508 CB CYS A 36 -2.556 -10.657 -8.986 1.00 25.03 C ATOM 509 SG CYS A 36 -3.547 -9.149 -9.235 1.00 73.50 S ATOM 0 H CYS A 36 -0.775 -12.369 -8.760 1.00 32.31 H new ATOM 0 HA CYS A 36 -1.987 -11.086 -11.013 1.00 61.44 H new ATOM 0 HB2 CYS A 36 -3.224 -11.518 -8.958 1.00 25.03 H new ATOM 0 HB3 CYS A 36 -2.068 -10.601 -8.013 1.00 25.03 H new ATOM 0 HG CYS A 36 -2.953 -8.141 -8.668 1.00 73.50 H new ATOM 514 N GLY A 37 0.095 -9.564 -11.329 1.00 14.42 N ATOM 515 CA GLY A 37 0.954 -8.421 -11.576 1.00 4.15 C ATOM 516 C GLY A 37 0.233 -7.101 -11.387 1.00 70.24 C ATOM 517 O GLY A 37 -0.627 -6.737 -12.189 1.00 13.21 O ATOM 0 H GLY A 37 0.099 -10.270 -12.065 1.00 14.42 H new ATOM 0 HA2 GLY A 37 1.811 -8.463 -10.904 1.00 4.15 H new ATOM 0 HA3 GLY A 37 1.343 -8.476 -12.593 1.00 4.15 H new