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 -85:sc= -30.3! USER MOD Set 1.2: A 28 CYS SG : rot 102:sc= -2.16! USER MOD Set 1.3: A 36 CYS SG : rot -178:sc= -23.3! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -6.1 K(o=-6.1,f=-11!) USER MOD Single : A 35 TYR OH : rot -7:sc= 0.842 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.709 -9.379 -2.883 1.00 40.12 N ATOM 125 CA ASP A 10 0.147 -10.469 -2.430 1.00 33.23 C ATOM 126 C ASP A 10 -0.002 -10.688 -0.927 1.00 43.52 C ATOM 127 O ASP A 10 0.763 -10.142 -0.131 1.00 43.50 O ATOM 128 CB ASP A 10 1.608 -10.176 -2.773 1.00 0.30 C ATOM 129 CG ASP A 10 2.533 -11.314 -2.389 1.00 73.23 C ATOM 130 OD1 ASP A 10 2.542 -11.696 -1.200 1.00 61.53 O ATOM 131 OD2 ASP A 10 3.246 -11.823 -3.278 1.00 65.53 O ATOM 0 HA ASP A 10 -0.163 -11.379 -2.944 1.00 33.23 H new ATOM 0 HB2 ASP A 10 1.696 -9.986 -3.843 1.00 0.30 H new ATOM 0 HB3 ASP A 10 1.923 -9.267 -2.261 1.00 0.30 H new ATOM 136 N LEU A 11 -0.991 -11.488 -0.546 1.00 11.21 N ATOM 137 CA LEU A 11 -1.241 -11.778 0.862 1.00 51.02 C ATOM 138 C LEU A 11 -1.358 -13.281 1.096 1.00 54.35 C ATOM 139 O LEU A 11 -0.418 -13.922 1.563 1.00 51.13 O ATOM 140 CB LEU A 11 -2.518 -11.077 1.328 1.00 1.54 C ATOM 141 CG LEU A 11 -2.323 -9.857 2.229 1.00 4.52 C ATOM 142 CD1 LEU A 11 -1.983 -10.289 3.647 1.00 11.12 C ATOM 143 CD2 LEU A 11 -1.235 -8.950 1.671 1.00 30.22 C ATOM 0 H LEU A 11 -1.633 -11.948 -1.192 1.00 11.21 H new ATOM 0 HA LEU A 11 -0.396 -11.404 1.440 1.00 51.02 H new ATOM 0 HB2 LEU A 11 -3.081 -10.767 0.447 1.00 1.54 H new ATOM 0 HB3 LEU A 11 -3.133 -11.802 1.860 1.00 1.54 H new ATOM 0 HG LEU A 11 -3.258 -9.297 2.256 1.00 4.52 H new ATOM 0 HD11 LEU A 11 -1.848 -9.407 4.273 1.00 11.12 H new ATOM 0 HD12 LEU A 11 -2.795 -10.897 4.047 1.00 11.12 H new ATOM 0 HD13 LEU A 11 -1.062 -10.873 3.639 1.00 11.12 H new ATOM 0 HD21 LEU A 11 -1.110 -8.087 2.325 1.00 30.22 H new ATOM 0 HD22 LEU A 11 -0.296 -9.501 1.613 1.00 30.22 H new ATOM 0 HD23 LEU A 11 -1.519 -8.612 0.674 1.00 30.22 H new ATOM 155 N GLY A 12 -2.520 -13.837 0.765 1.00 60.20 N ATOM 156 CA GLY A 12 -2.738 -15.261 0.944 1.00 12.31 C ATOM 157 C GLY A 12 -2.348 -16.066 -0.280 1.00 2.45 C ATOM 158 O GLY A 12 -1.224 -15.958 -0.771 1.00 24.11 O ATOM 0 H GLY A 12 -3.313 -13.327 0.376 1.00 60.20 H new ATOM 0 HA2 GLY A 12 -2.162 -15.608 1.802 1.00 12.31 H new ATOM 0 HA3 GLY A 12 -3.789 -15.439 1.172 1.00 12.31 H new ATOM 162 N THR A 13 -3.278 -16.877 -0.774 1.00 23.23 N ATOM 163 CA THR A 13 -3.024 -17.706 -1.945 1.00 54.15 C ATOM 164 C THR A 13 -2.738 -16.849 -3.173 1.00 62.23 C ATOM 165 O THR A 13 -2.218 -17.339 -4.177 1.00 54.22 O ATOM 166 CB THR A 13 -4.218 -18.632 -2.247 1.00 23.20 C ATOM 167 OG1 THR A 13 -5.075 -18.715 -1.103 1.00 23.32 O ATOM 168 CG2 THR A 13 -3.739 -20.024 -2.630 1.00 62.25 C ATOM 0 H THR A 13 -4.214 -16.977 -0.381 1.00 23.23 H new ATOM 0 HA THR A 13 -2.149 -18.315 -1.718 1.00 54.15 H new ATOM 0 HB THR A 13 -4.773 -18.212 -3.086 1.00 23.20 H new ATOM 0 HG1 THR A 13 -5.832 -19.304 -1.304 1.00 23.32 H new ATOM 0 HG21 THR A 13 -4.599 -20.660 -2.839 1.00 62.25 H new ATOM 0 HG22 THR A 13 -3.110 -19.961 -3.518 1.00 62.25 H new ATOM 0 HG23 THR A 13 -3.164 -20.450 -1.808 1.00 62.25 H new ATOM 176 N LEU A 14 -3.078 -15.568 -3.087 1.00 74.14 N ATOM 177 CA LEU A 14 -2.857 -14.642 -4.192 1.00 44.34 C ATOM 178 C LEU A 14 -1.397 -14.201 -4.249 1.00 15.01 C ATOM 179 O LEU A 14 -0.941 -13.656 -5.255 1.00 22.31 O ATOM 180 CB LEU A 14 -3.765 -13.420 -4.049 1.00 53.53 C ATOM 181 CG LEU A 14 -3.648 -12.364 -5.149 1.00 40.40 C ATOM 182 CD1 LEU A 14 -2.521 -11.391 -4.837 1.00 52.02 C ATOM 183 CD2 LEU A 14 -3.425 -13.025 -6.502 1.00 14.55 C ATOM 0 H LEU A 14 -3.508 -15.147 -2.263 1.00 74.14 H new ATOM 0 HA LEU A 14 -3.098 -15.159 -5.121 1.00 44.34 H new ATOM 0 HB2 LEU A 14 -4.799 -13.763 -4.011 1.00 53.53 H new ATOM 0 HB3 LEU A 14 -3.552 -12.944 -3.092 1.00 53.53 H new ATOM 0 HG LEU A 14 -4.583 -11.805 -5.190 1.00 40.40 H new ATOM 0 HD11 LEU A 14 -2.453 -10.647 -5.631 1.00 52.02 H new ATOM 0 HD12 LEU A 14 -2.723 -10.893 -3.889 1.00 52.02 H new ATOM 0 HD13 LEU A 14 -1.579 -11.935 -4.768 1.00 52.02 H new ATOM 0 HD21 LEU A 14 -3.344 -12.258 -7.273 1.00 14.55 H new ATOM 0 HD22 LEU A 14 -2.506 -13.610 -6.474 1.00 14.55 H new ATOM 0 HD23 LEU A 14 -4.265 -13.681 -6.729 1.00 14.55 H new ATOM 195 N LEU A 15 -0.670 -14.442 -3.164 1.00 2.30 N ATOM 196 CA LEU A 15 0.739 -14.072 -3.090 1.00 44.33 C ATOM 197 C LEU A 15 1.458 -14.400 -4.395 1.00 55.03 C ATOM 198 O LEU A 15 2.352 -13.671 -4.824 1.00 42.12 O ATOM 199 CB LEU A 15 1.417 -14.796 -1.926 1.00 20.32 C ATOM 200 CG LEU A 15 1.958 -16.194 -2.229 1.00 4.22 C ATOM 201 CD1 LEU A 15 2.938 -16.632 -1.151 1.00 43.23 C ATOM 202 CD2 LEU A 15 0.817 -17.193 -2.352 1.00 41.32 C ATOM 0 H LEU A 15 -1.033 -14.892 -2.323 1.00 2.30 H new ATOM 0 HA LEU A 15 0.798 -12.996 -2.924 1.00 44.33 H new ATOM 0 HB2 LEU A 15 2.242 -14.178 -1.571 1.00 20.32 H new ATOM 0 HB3 LEU A 15 0.702 -14.874 -1.107 1.00 20.32 H new ATOM 0 HG LEU A 15 2.488 -16.159 -3.181 1.00 4.22 H new ATOM 0 HD11 LEU A 15 3.313 -17.629 -1.383 1.00 43.23 H new ATOM 0 HD12 LEU A 15 3.772 -15.931 -1.111 1.00 43.23 H new ATOM 0 HD13 LEU A 15 2.433 -16.650 -0.185 1.00 43.23 H new ATOM 0 HD21 LEU A 15 1.221 -18.182 -2.568 1.00 41.32 H new ATOM 0 HD22 LEU A 15 0.259 -17.225 -1.416 1.00 41.32 H new ATOM 0 HD23 LEU A 15 0.152 -16.888 -3.160 1.00 41.32 H new ATOM 214 N PHE A 16 1.058 -15.501 -5.024 1.00 2.33 N ATOM 215 CA PHE A 16 1.663 -15.925 -6.281 1.00 73.11 C ATOM 216 C PHE A 16 0.772 -16.935 -6.999 1.00 25.42 C ATOM 217 O PHE A 16 -0.300 -17.291 -6.510 1.00 52.12 O ATOM 218 CB PHE A 16 3.043 -16.534 -6.028 1.00 22.32 C ATOM 219 CG PHE A 16 4.097 -15.515 -5.700 1.00 30.54 C ATOM 220 CD1 PHE A 16 4.446 -14.540 -6.619 1.00 42.33 C ATOM 221 CD2 PHE A 16 4.738 -15.533 -4.471 1.00 72.23 C ATOM 222 CE1 PHE A 16 5.416 -13.602 -6.320 1.00 50.30 C ATOM 223 CE2 PHE A 16 5.708 -14.597 -4.166 1.00 62.32 C ATOM 224 CZ PHE A 16 6.047 -13.630 -5.092 1.00 11.34 C ATOM 0 H PHE A 16 0.318 -16.115 -4.684 1.00 2.33 H new ATOM 0 HA PHE A 16 1.773 -15.047 -6.917 1.00 73.11 H new ATOM 0 HB2 PHE A 16 2.971 -17.248 -5.207 1.00 22.32 H new ATOM 0 HB3 PHE A 16 3.352 -17.093 -6.911 1.00 22.32 H new ATOM 0 HD1 PHE A 16 3.955 -14.512 -7.580 1.00 42.33 H new ATOM 0 HD2 PHE A 16 4.476 -16.287 -3.743 1.00 72.23 H new ATOM 0 HE1 PHE A 16 5.680 -12.848 -7.046 1.00 50.30 H new ATOM 0 HE2 PHE A 16 6.200 -14.622 -3.205 1.00 62.32 H new ATOM 0 HZ PHE A 16 6.804 -12.897 -4.856 1.00 11.34 H new ATOM 234 N ARG A 17 1.225 -17.393 -8.161 1.00 64.43 N ATOM 235 CA ARG A 17 0.470 -18.361 -8.948 1.00 22.12 C ATOM 236 C ARG A 17 -0.998 -17.956 -9.045 1.00 3.32 C ATOM 237 O ARG A 17 -1.879 -18.803 -9.192 1.00 64.35 O ATOM 238 CB ARG A 17 0.585 -19.755 -8.328 1.00 65.02 C ATOM 239 CG ARG A 17 0.129 -20.872 -9.252 1.00 51.04 C ATOM 240 CD ARG A 17 -0.100 -22.168 -8.490 1.00 1.52 C ATOM 241 NE ARG A 17 -0.969 -21.975 -7.332 1.00 4.12 N ATOM 242 CZ ARG A 17 -1.019 -22.814 -6.303 1.00 41.12 C ATOM 243 NH1 ARG A 17 -0.254 -23.897 -6.289 1.00 12.13 N ATOM 244 NH2 ARG A 17 -1.835 -22.570 -5.286 1.00 33.11 N ATOM 0 H ARG A 17 2.111 -17.109 -8.579 1.00 64.43 H new ATOM 0 HA ARG A 17 0.891 -18.382 -9.953 1.00 22.12 H new ATOM 0 HB2 ARG A 17 1.622 -19.932 -8.042 1.00 65.02 H new ATOM 0 HB3 ARG A 17 -0.007 -19.787 -7.414 1.00 65.02 H new ATOM 0 HG2 ARG A 17 -0.792 -20.577 -9.754 1.00 51.04 H new ATOM 0 HG3 ARG A 17 0.878 -21.032 -10.028 1.00 51.04 H new ATOM 0 HD2 ARG A 17 -0.543 -22.907 -9.157 1.00 1.52 H new ATOM 0 HD3 ARG A 17 0.858 -22.570 -8.161 1.00 1.52 H new ATOM 0 HE ARG A 17 -1.570 -21.151 -7.312 1.00 4.12 H new ATOM 0 HH11 ARG A 17 0.375 -24.087 -7.069 1.00 12.13 H new ATOM 0 HH12 ARG A 17 -0.294 -24.540 -5.498 1.00 12.13 H new ATOM 0 HH21 ARG A 17 -2.425 -21.738 -5.294 1.00 33.11 H new ATOM 0 HH22 ARG A 17 -1.873 -23.215 -4.496 1.00 33.11 H new ATOM 258 N CYS A 18 -1.254 -16.654 -8.960 1.00 64.52 N ATOM 259 CA CYS A 18 -2.614 -16.136 -9.037 1.00 42.52 C ATOM 260 C CYS A 18 -3.563 -17.181 -9.616 1.00 20.14 C ATOM 261 O CYS A 18 -3.433 -17.579 -10.773 1.00 74.23 O ATOM 262 CB CYS A 18 -2.651 -14.868 -9.893 1.00 63.14 C ATOM 263 SG CYS A 18 -1.866 -15.051 -11.527 1.00 63.30 S ATOM 0 H CYS A 18 -0.537 -15.939 -8.838 1.00 64.52 H new ATOM 0 HA CYS A 18 -2.942 -15.894 -8.026 1.00 42.52 H new ATOM 0 HB2 CYS A 18 -3.689 -14.567 -10.032 1.00 63.14 H new ATOM 0 HB3 CYS A 18 -2.155 -14.062 -9.352 1.00 63.14 H new ATOM 268 N ARG A 19 -4.517 -17.621 -8.801 1.00 63.23 N ATOM 269 CA ARG A 19 -5.487 -18.621 -9.231 1.00 51.32 C ATOM 270 C ARG A 19 -6.392 -18.064 -10.326 1.00 74.01 C ATOM 271 O ARG A 19 -7.066 -18.816 -11.030 1.00 72.22 O ATOM 272 CB ARG A 19 -6.332 -19.086 -8.044 1.00 21.03 C ATOM 273 CG ARG A 19 -5.892 -18.495 -6.714 1.00 63.13 C ATOM 274 CD ARG A 19 -4.526 -19.018 -6.297 1.00 41.13 C ATOM 275 NE ARG A 19 -4.092 -20.139 -7.127 1.00 51.41 N ATOM 276 CZ ARG A 19 -4.383 -21.407 -6.860 1.00 53.20 C ATOM 277 NH1 ARG A 19 -5.105 -21.714 -5.791 1.00 54.33 N ATOM 278 NH2 ARG A 19 -3.952 -22.371 -7.663 1.00 73.12 N ATOM 0 H ARG A 19 -4.639 -17.301 -7.840 1.00 63.23 H new ATOM 0 HA ARG A 19 -4.939 -19.473 -9.634 1.00 51.32 H new ATOM 0 HB2 ARG A 19 -7.373 -18.819 -8.224 1.00 21.03 H new ATOM 0 HB3 ARG A 19 -6.288 -20.173 -7.981 1.00 21.03 H new ATOM 0 HG2 ARG A 19 -5.859 -17.408 -6.791 1.00 63.13 H new ATOM 0 HG3 ARG A 19 -6.626 -18.738 -5.946 1.00 63.13 H new ATOM 0 HD2 ARG A 19 -3.794 -18.213 -6.363 1.00 41.13 H new ATOM 0 HD3 ARG A 19 -4.561 -19.332 -5.254 1.00 41.13 H new ATOM 0 HE ARG A 19 -3.535 -19.937 -7.957 1.00 51.41 H new ATOM 0 HH11 ARG A 19 -5.438 -20.975 -5.171 1.00 54.33 H new ATOM 0 HH12 ARG A 19 -5.327 -22.689 -5.588 1.00 54.33 H new ATOM 0 HH21 ARG A 19 -3.397 -22.139 -8.486 1.00 73.12 H new ATOM 0 HH22 ARG A 19 -4.176 -23.345 -7.457 1.00 73.12 H new ATOM 292 N ARG A 20 -6.403 -16.742 -10.463 1.00 23.12 N ATOM 293 CA ARG A 20 -7.226 -16.085 -11.470 1.00 53.34 C ATOM 294 C ARG A 20 -7.393 -14.602 -11.153 1.00 13.42 C ATOM 295 O ARG A 20 -7.331 -14.194 -9.993 1.00 22.12 O ATOM 296 CB ARG A 20 -8.598 -16.757 -11.556 1.00 40.52 C ATOM 297 CG ARG A 20 -9.565 -16.049 -12.492 1.00 20.43 C ATOM 298 CD ARG A 20 -10.441 -17.041 -13.241 1.00 30.21 C ATOM 299 NE ARG A 20 -11.610 -17.438 -12.460 1.00 43.11 N ATOM 300 CZ ARG A 20 -12.510 -18.319 -12.881 1.00 33.00 C ATOM 301 NH1 ARG A 20 -12.377 -18.893 -14.069 1.00 4.51 N ATOM 302 NH2 ARG A 20 -13.547 -18.629 -12.113 1.00 0.52 N ATOM 0 H ARG A 20 -5.851 -16.105 -9.889 1.00 23.12 H new ATOM 0 HA ARG A 20 -6.722 -16.179 -12.432 1.00 53.34 H new ATOM 0 HB2 ARG A 20 -8.469 -17.786 -11.891 1.00 40.52 H new ATOM 0 HB3 ARG A 20 -9.036 -16.799 -10.559 1.00 40.52 H new ATOM 0 HG2 ARG A 20 -10.193 -15.367 -11.920 1.00 20.43 H new ATOM 0 HG3 ARG A 20 -9.006 -15.444 -13.206 1.00 20.43 H new ATOM 0 HD2 ARG A 20 -10.767 -16.598 -14.182 1.00 30.21 H new ATOM 0 HD3 ARG A 20 -9.855 -17.925 -13.491 1.00 30.21 H new ATOM 0 HE ARG A 20 -11.742 -17.015 -11.541 1.00 43.11 H new ATOM 0 HH11 ARG A 20 -11.581 -18.658 -14.663 1.00 4.51 H new ATOM 0 HH12 ARG A 20 -13.070 -19.569 -14.389 1.00 4.51 H new ATOM 0 HH21 ARG A 20 -13.653 -18.190 -11.198 1.00 0.52 H new ATOM 0 HH22 ARG A 20 -14.238 -19.306 -12.437 1.00 0.52 H new ATOM 316 N ASP A 21 -7.605 -13.800 -12.191 1.00 33.03 N ATOM 317 CA ASP A 21 -7.782 -12.362 -12.023 1.00 21.22 C ATOM 318 C ASP A 21 -8.755 -12.063 -10.887 1.00 30.34 C ATOM 319 O ASP A 21 -8.723 -10.983 -10.297 1.00 33.21 O ATOM 320 CB ASP A 21 -8.287 -11.734 -13.322 1.00 53.33 C ATOM 321 CG ASP A 21 -8.907 -10.368 -13.102 1.00 53.11 C ATOM 322 OD1 ASP A 21 -8.265 -9.524 -12.442 1.00 53.22 O ATOM 323 OD2 ASP A 21 -10.034 -10.143 -13.590 1.00 53.32 O ATOM 0 H ASP A 21 -7.658 -14.121 -13.158 1.00 33.03 H new ATOM 0 HA ASP A 21 -6.814 -11.929 -11.771 1.00 21.22 H new ATOM 0 HB2 ASP A 21 -7.459 -11.645 -14.025 1.00 53.33 H new ATOM 0 HB3 ASP A 21 -9.024 -12.395 -13.779 1.00 53.33 H new ATOM 328 N SER A 22 -9.620 -13.027 -10.586 1.00 3.12 N ATOM 329 CA SER A 22 -10.606 -12.865 -9.524 1.00 24.14 C ATOM 330 C SER A 22 -9.927 -12.529 -8.199 1.00 50.53 C ATOM 331 O SER A 22 -10.475 -11.794 -7.377 1.00 73.12 O ATOM 332 CB SER A 22 -11.438 -14.140 -9.373 1.00 55.45 C ATOM 333 OG SER A 22 -12.681 -13.866 -8.750 1.00 33.21 O ATOM 0 H SER A 22 -9.658 -13.928 -11.063 1.00 3.12 H new ATOM 0 HA SER A 22 -11.264 -12.040 -9.796 1.00 24.14 H new ATOM 0 HB2 SER A 22 -11.609 -14.585 -10.353 1.00 55.45 H new ATOM 0 HB3 SER A 22 -10.885 -14.871 -8.783 1.00 55.45 H new ATOM 0 HG SER A 22 -13.195 -14.696 -8.666 1.00 33.21 H new ATOM 339 N ASP A 23 -8.731 -13.071 -8.000 1.00 61.02 N ATOM 340 CA ASP A 23 -7.975 -12.828 -6.777 1.00 34.44 C ATOM 341 C ASP A 23 -7.288 -11.467 -6.823 1.00 71.32 C ATOM 342 O ASP A 23 -6.591 -11.080 -5.885 1.00 43.43 O ATOM 343 CB ASP A 23 -6.937 -13.931 -6.566 1.00 64.22 C ATOM 344 CG ASP A 23 -6.007 -14.085 -7.754 1.00 3.13 C ATOM 345 OD1 ASP A 23 -5.708 -13.065 -8.409 1.00 44.34 O ATOM 346 OD2 ASP A 23 -5.577 -15.225 -8.027 1.00 34.12 O ATOM 0 H ASP A 23 -8.264 -13.682 -8.670 1.00 61.02 H new ATOM 0 HA ASP A 23 -8.674 -12.833 -5.941 1.00 34.44 H new ATOM 0 HB2 ASP A 23 -6.350 -13.708 -5.675 1.00 64.22 H new ATOM 0 HB3 ASP A 23 -7.448 -14.876 -6.383 1.00 64.22 H new ATOM 351 N CYS A 24 -7.489 -10.746 -7.921 1.00 63.21 N ATOM 352 CA CYS A 24 -6.888 -9.429 -8.092 1.00 2.01 C ATOM 353 C CYS A 24 -7.962 -8.352 -8.214 1.00 74.50 C ATOM 354 O CYS A 24 -8.148 -7.742 -9.267 1.00 2.22 O ATOM 355 CB CYS A 24 -5.990 -9.412 -9.331 1.00 1.45 C ATOM 356 SG CYS A 24 -4.311 -8.774 -9.023 1.00 55.54 S ATOM 0 H CYS A 24 -8.064 -11.052 -8.706 1.00 63.21 H new ATOM 0 HA CYS A 24 -6.284 -9.216 -7.210 1.00 2.01 H new ATOM 0 HB2 CYS A 24 -5.915 -10.425 -9.727 1.00 1.45 H new ATOM 0 HB3 CYS A 24 -6.463 -8.803 -10.101 1.00 1.45 H new ATOM 0 HG CYS A 24 -4.318 -7.476 -9.103 1.00 55.54 H new ATOM 361 N PRO A 25 -8.688 -8.113 -7.112 1.00 31.34 N ATOM 362 CA PRO A 25 -9.756 -7.110 -7.069 1.00 40.11 C ATOM 363 C PRO A 25 -9.216 -5.686 -7.142 1.00 13.43 C ATOM 364 O PRO A 25 -9.432 -4.883 -6.235 1.00 53.40 O ATOM 365 CB PRO A 25 -10.424 -7.360 -5.715 1.00 32.21 C ATOM 366 CG PRO A 25 -9.363 -7.988 -4.879 1.00 42.00 C ATOM 367 CD PRO A 25 -8.522 -8.804 -5.822 1.00 3.44 C ATOM 0 HA PRO A 25 -10.435 -7.201 -7.917 1.00 40.11 H new ATOM 0 HB2 PRO A 25 -10.779 -6.430 -5.271 1.00 32.21 H new ATOM 0 HB3 PRO A 25 -11.289 -8.016 -5.815 1.00 32.21 H new ATOM 0 HG2 PRO A 25 -8.762 -7.230 -4.377 1.00 42.00 H new ATOM 0 HG3 PRO A 25 -9.799 -8.616 -4.102 1.00 42.00 H new ATOM 0 HD2 PRO A 25 -7.478 -8.828 -5.511 1.00 3.44 H new ATOM 0 HD3 PRO A 25 -8.864 -9.838 -5.873 1.00 3.44 H new ATOM 375 N GLY A 26 -8.513 -5.379 -8.227 1.00 42.54 N ATOM 376 CA GLY A 26 -7.954 -4.050 -8.398 1.00 25.31 C ATOM 377 C GLY A 26 -7.270 -3.877 -9.739 1.00 45.05 C ATOM 378 O GLY A 26 -7.426 -4.706 -10.635 1.00 62.40 O ATOM 0 H GLY A 26 -8.320 -6.026 -8.991 1.00 42.54 H new ATOM 0 HA2 GLY A 26 -8.748 -3.310 -8.301 1.00 25.31 H new ATOM 0 HA3 GLY A 26 -7.237 -3.855 -7.600 1.00 25.31 H new ATOM 382 N ALA A 27 -6.510 -2.795 -9.880 1.00 34.15 N ATOM 383 CA ALA A 27 -5.800 -2.516 -11.121 1.00 51.13 C ATOM 384 C ALA A 27 -5.025 -3.740 -11.597 1.00 43.33 C ATOM 385 O ALA A 27 -5.128 -4.141 -12.757 1.00 13.30 O ATOM 386 CB ALA A 27 -4.861 -1.333 -10.938 1.00 15.52 C ATOM 0 H ALA A 27 -6.371 -2.098 -9.149 1.00 34.15 H new ATOM 0 HA ALA A 27 -6.537 -2.266 -11.884 1.00 51.13 H new ATOM 0 HB1 ALA A 27 -4.337 -1.136 -11.873 1.00 15.52 H new ATOM 0 HB2 ALA A 27 -5.436 -0.453 -10.652 1.00 15.52 H new ATOM 0 HB3 ALA A 27 -4.136 -1.562 -10.157 1.00 15.52 H new ATOM 392 N CYS A 28 -4.247 -4.329 -10.695 1.00 71.35 N ATOM 393 CA CYS A 28 -3.453 -5.507 -11.023 1.00 4.01 C ATOM 394 C CYS A 28 -4.345 -6.650 -11.499 1.00 42.32 C ATOM 395 O CYS A 28 -5.559 -6.630 -11.293 1.00 24.31 O ATOM 396 CB CYS A 28 -2.639 -5.953 -9.807 1.00 30.54 C ATOM 397 SG CYS A 28 -3.624 -6.158 -8.288 1.00 2.03 S ATOM 0 H CYS A 28 -4.150 -4.010 -9.731 1.00 71.35 H new ATOM 0 HA CYS A 28 -2.771 -5.241 -11.831 1.00 4.01 H new ATOM 0 HB2 CYS A 28 -2.147 -6.898 -10.039 1.00 30.54 H new ATOM 0 HB3 CYS A 28 -1.852 -5.222 -9.621 1.00 30.54 H new ATOM 0 HG CYS A 28 -3.846 -7.422 -8.082 1.00 2.03 H new ATOM 402 N ILE A 29 -3.735 -7.643 -12.137 1.00 25.15 N ATOM 403 CA ILE A 29 -4.473 -8.794 -12.641 1.00 22.44 C ATOM 404 C ILE A 29 -3.578 -10.026 -12.728 1.00 41.12 C ATOM 405 O ILE A 29 -2.355 -9.913 -12.818 1.00 21.30 O ATOM 406 CB ILE A 29 -5.076 -8.512 -14.029 1.00 71.33 C ATOM 407 CG1 ILE A 29 -3.996 -8.000 -14.984 1.00 61.22 C ATOM 408 CG2 ILE A 29 -6.213 -7.507 -13.919 1.00 23.04 C ATOM 409 CD1 ILE A 29 -4.480 -7.827 -16.407 1.00 1.42 C ATOM 0 H ILE A 29 -2.731 -7.673 -12.317 1.00 25.15 H new ATOM 0 HA ILE A 29 -5.281 -8.984 -11.935 1.00 22.44 H new ATOM 0 HB ILE A 29 -5.478 -9.443 -14.430 1.00 71.33 H new ATOM 0 HG12 ILE A 29 -3.622 -7.044 -14.617 1.00 61.22 H new ATOM 0 HG13 ILE A 29 -3.156 -8.695 -14.976 1.00 61.22 H new ATOM 0 HG21 ILE A 29 -6.629 -7.318 -14.909 1.00 23.04 H new ATOM 0 HG22 ILE A 29 -6.991 -7.907 -13.269 1.00 23.04 H new ATOM 0 HG23 ILE A 29 -5.835 -6.574 -13.500 1.00 23.04 H new ATOM 0 HD11 ILE A 29 -3.662 -7.461 -17.028 1.00 1.42 H new ATOM 0 HD12 ILE A 29 -4.827 -8.786 -16.792 1.00 1.42 H new ATOM 0 HD13 ILE A 29 -5.300 -7.109 -16.428 1.00 1.42 H new ATOM 421 N CYS A 30 -4.195 -11.202 -12.703 1.00 74.22 N ATOM 422 CA CYS A 30 -3.456 -12.456 -12.781 1.00 72.41 C ATOM 423 C CYS A 30 -2.956 -12.706 -14.201 1.00 52.32 C ATOM 424 O CYS A 30 -3.748 -12.861 -15.131 1.00 33.12 O ATOM 425 CB CYS A 30 -4.338 -13.621 -12.327 1.00 60.42 C ATOM 426 SG CYS A 30 -3.692 -15.263 -12.780 1.00 61.31 S ATOM 0 H CYS A 30 -5.206 -11.313 -12.629 1.00 74.22 H new ATOM 0 HA CYS A 30 -2.593 -12.382 -12.119 1.00 72.41 H new ATOM 0 HB2 CYS A 30 -4.454 -13.574 -11.244 1.00 60.42 H new ATOM 0 HB3 CYS A 30 -5.331 -13.501 -12.760 1.00 60.42 H new ATOM 431 N ARG A 31 -1.637 -12.743 -14.360 1.00 53.21 N ATOM 432 CA ARG A 31 -1.031 -12.972 -15.666 1.00 73.22 C ATOM 433 C ARG A 31 -0.063 -14.151 -15.617 1.00 15.21 C ATOM 434 O ARG A 31 0.173 -14.729 -14.557 1.00 73.53 O ATOM 435 CB ARG A 31 -0.298 -11.716 -16.140 1.00 11.23 C ATOM 436 CG ARG A 31 -0.413 -10.545 -15.177 1.00 45.25 C ATOM 437 CD ARG A 31 0.882 -10.326 -14.410 1.00 11.01 C ATOM 438 NE ARG A 31 1.492 -9.036 -14.722 1.00 34.04 N ATOM 439 CZ ARG A 31 2.334 -8.846 -15.731 1.00 22.02 C ATOM 440 NH1 ARG A 31 2.665 -9.857 -16.522 1.00 32.30 N ATOM 441 NH2 ARG A 31 2.847 -7.642 -15.951 1.00 25.35 N ATOM 0 H ARG A 31 -0.968 -12.617 -13.601 1.00 53.21 H new ATOM 0 HA ARG A 31 -1.828 -13.207 -16.372 1.00 73.22 H new ATOM 0 HB2 ARG A 31 0.756 -11.954 -16.286 1.00 11.23 H new ATOM 0 HB3 ARG A 31 -0.695 -11.418 -17.110 1.00 11.23 H new ATOM 0 HG2 ARG A 31 -0.667 -9.641 -15.730 1.00 45.25 H new ATOM 0 HG3 ARG A 31 -1.227 -10.728 -14.475 1.00 45.25 H new ATOM 0 HD2 ARG A 31 0.684 -10.384 -13.340 1.00 11.01 H new ATOM 0 HD3 ARG A 31 1.584 -11.126 -14.648 1.00 11.01 H new ATOM 0 HE ARG A 31 1.258 -8.237 -14.132 1.00 34.04 H new ATOM 0 HH11 ARG A 31 2.273 -10.784 -16.356 1.00 32.30 H new ATOM 0 HH12 ARG A 31 3.312 -9.708 -17.296 1.00 32.30 H new ATOM 0 HH21 ARG A 31 2.595 -6.862 -15.345 1.00 25.35 H new ATOM 0 HH22 ARG A 31 3.494 -7.497 -16.726 1.00 25.35 H new ATOM 455 N GLY A 32 0.494 -14.501 -16.772 1.00 73.43 N ATOM 456 CA GLY A 32 1.429 -15.609 -16.839 1.00 74.30 C ATOM 457 C GLY A 32 2.621 -15.418 -15.922 1.00 73.05 C ATOM 458 O GLY A 32 3.340 -16.370 -15.623 1.00 2.35 O ATOM 0 H GLY A 32 0.315 -14.037 -17.663 1.00 73.43 H new ATOM 0 HA2 GLY A 32 0.914 -16.532 -16.573 1.00 74.30 H new ATOM 0 HA3 GLY A 32 1.779 -15.724 -17.865 1.00 74.30 H new ATOM 462 N ASN A 33 2.831 -14.183 -15.478 1.00 21.43 N ATOM 463 CA ASN A 33 3.946 -13.870 -14.592 1.00 2.14 C ATOM 464 C ASN A 33 3.905 -14.737 -13.337 1.00 74.21 C ATOM 465 O ASN A 33 4.867 -14.788 -12.573 1.00 22.23 O ATOM 466 CB ASN A 33 3.916 -12.390 -14.203 1.00 71.34 C ATOM 467 CG ASN A 33 3.376 -12.171 -12.803 1.00 41.23 C ATOM 468 OD1 ASN A 33 2.196 -11.872 -12.621 1.00 32.31 O ATOM 469 ND2 ASN A 33 4.241 -12.318 -11.806 1.00 53.12 N ATOM 0 H ASN A 33 2.244 -13.384 -15.717 1.00 21.43 H new ATOM 0 HA ASN A 33 4.872 -14.080 -15.127 1.00 2.14 H new ATOM 0 HB2 ASN A 33 4.923 -11.979 -14.269 1.00 71.34 H new ATOM 0 HB3 ASN A 33 3.301 -11.842 -14.917 1.00 71.34 H new ATOM 0 HD21 ASN A 33 3.936 -12.182 -10.842 1.00 53.12 H new ATOM 0 HD22 ASN A 33 5.210 -12.567 -12.004 1.00 53.12 H new ATOM 476 N GLY A 34 2.782 -15.419 -13.132 1.00 74.15 N ATOM 477 CA GLY A 34 2.635 -16.276 -11.970 1.00 41.41 C ATOM 478 C GLY A 34 2.162 -15.516 -10.746 1.00 64.43 C ATOM 479 O GLY A 34 2.554 -15.831 -9.622 1.00 73.52 O ATOM 0 H GLY A 34 1.971 -15.393 -13.750 1.00 74.15 H new ATOM 0 HA2 GLY A 34 1.925 -17.072 -12.197 1.00 41.41 H new ATOM 0 HA3 GLY A 34 3.590 -16.753 -11.751 1.00 41.41 H new ATOM 483 N TYR A 35 1.320 -14.512 -10.964 1.00 22.52 N ATOM 484 CA TYR A 35 0.797 -13.703 -9.870 1.00 31.13 C ATOM 485 C TYR A 35 -0.048 -12.550 -10.401 1.00 54.33 C ATOM 486 O TYR A 35 0.007 -12.217 -11.586 1.00 25.53 O ATOM 487 CB TYR A 35 1.944 -13.159 -9.016 1.00 53.34 C ATOM 488 CG TYR A 35 1.527 -12.046 -8.081 1.00 22.31 C ATOM 489 CD1 TYR A 35 0.945 -12.327 -6.851 1.00 23.40 C ATOM 490 CD2 TYR A 35 1.717 -10.714 -8.427 1.00 15.13 C ATOM 491 CE1 TYR A 35 0.563 -11.314 -5.994 1.00 35.24 C ATOM 492 CE2 TYR A 35 1.338 -9.694 -7.575 1.00 22.11 C ATOM 493 CZ TYR A 35 0.761 -9.999 -6.360 1.00 22.31 C ATOM 494 OH TYR A 35 0.383 -8.987 -5.508 1.00 34.10 O ATOM 0 H TYR A 35 0.985 -14.239 -11.888 1.00 22.52 H new ATOM 0 HA TYR A 35 0.163 -14.339 -9.252 1.00 31.13 H new ATOM 0 HB2 TYR A 35 2.368 -13.974 -8.430 1.00 53.34 H new ATOM 0 HB3 TYR A 35 2.734 -12.794 -9.673 1.00 53.34 H new ATOM 0 HD1 TYR A 35 0.789 -13.355 -6.560 1.00 23.40 H new ATOM 0 HD2 TYR A 35 2.168 -10.472 -9.378 1.00 15.13 H new ATOM 0 HE1 TYR A 35 0.111 -11.550 -5.042 1.00 35.24 H new ATOM 0 HE2 TYR A 35 1.493 -8.664 -7.859 1.00 22.11 H new ATOM 0 HH TYR A 35 -0.106 -9.365 -4.748 1.00 34.10 H new ATOM 504 N CYS A 36 -0.831 -11.942 -9.516 1.00 53.22 N ATOM 505 CA CYS A 36 -1.689 -10.825 -9.893 1.00 72.03 C ATOM 506 C CYS A 36 -0.861 -9.576 -10.183 1.00 30.42 C ATOM 507 O CYS A 36 -0.789 -8.662 -9.363 1.00 33.34 O ATOM 508 CB CYS A 36 -2.700 -10.534 -8.783 1.00 12.44 C ATOM 509 SG CYS A 36 -3.662 -9.008 -9.035 1.00 15.54 S ATOM 0 H CYS A 36 -0.889 -12.204 -8.532 1.00 53.22 H new ATOM 0 HA CYS A 36 -2.226 -11.102 -10.800 1.00 72.03 H new ATOM 0 HB2 CYS A 36 -3.388 -11.376 -8.703 1.00 12.44 H new ATOM 0 HB3 CYS A 36 -2.170 -10.464 -7.833 1.00 12.44 H new ATOM 0 HG CYS A 36 -4.460 -8.826 -8.025 1.00 15.54 H new ATOM 514 N GLY A 37 -0.237 -9.546 -11.356 1.00 41.25 N ATOM 515 CA GLY A 37 0.578 -8.406 -11.734 1.00 12.41 C ATOM 516 C GLY A 37 -0.202 -7.371 -12.521 1.00 61.22 C ATOM 517 O GLY A 37 -1.078 -7.716 -13.314 1.00 43.15 O ATOM 0 H GLY A 37 -0.281 -10.291 -12.052 1.00 41.25 H new ATOM 0 HA2 GLY A 37 0.988 -7.943 -10.836 1.00 12.41 H new ATOM 0 HA3 GLY A 37 1.424 -8.749 -12.330 1.00 12.41 H new