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 -40:sc= -19.4! USER MOD Set 1.2: A 36 CYS SG : rot -77:sc= -26.6! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.028 USER MOD Single : A 22 SER OG : rot 180:sc= -0.135 USER MOD Single : A 28 CYS SG : rot 180:sc= -0.3 USER MOD Single : A 33 ASN : amide:sc= -5.28 K(o=-5.3,f=-12!) USER MOD Single : A 35 TYR OH : rot -14:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.549 -8.990 -3.262 1.00 52.34 N ATOM 125 CA ASP A 10 -0.077 -10.155 -2.524 1.00 73.52 C ATOM 126 C ASP A 10 -0.603 -10.141 -1.092 1.00 44.00 C ATOM 127 O ASP A 10 0.050 -9.623 -0.185 1.00 45.01 O ATOM 128 CB ASP A 10 1.452 -10.198 -2.519 1.00 74.25 C ATOM 129 CG ASP A 10 1.995 -11.411 -1.789 1.00 54.32 C ATOM 130 OD1 ASP A 10 1.758 -11.523 -0.568 1.00 23.31 O ATOM 131 OD2 ASP A 10 2.655 -12.247 -2.439 1.00 62.51 O ATOM 0 HA ASP A 10 -0.456 -11.047 -3.022 1.00 73.52 H new ATOM 0 HB2 ASP A 10 1.816 -10.203 -3.547 1.00 74.25 H new ATOM 0 HB3 ASP A 10 1.836 -9.293 -2.049 1.00 74.25 H new ATOM 136 N LEU A 11 -1.786 -10.712 -0.896 1.00 10.53 N ATOM 137 CA LEU A 11 -2.400 -10.764 0.426 1.00 14.44 C ATOM 138 C LEU A 11 -2.647 -12.206 0.856 1.00 74.34 C ATOM 139 O LEU A 11 -1.912 -12.756 1.675 1.00 12.50 O ATOM 140 CB LEU A 11 -3.718 -9.986 0.429 1.00 24.04 C ATOM 141 CG LEU A 11 -4.351 -9.744 1.800 1.00 73.31 C ATOM 142 CD1 LEU A 11 -5.030 -11.008 2.304 1.00 33.14 C ATOM 143 CD2 LEU A 11 -3.304 -9.266 2.795 1.00 41.12 C ATOM 0 H LEU A 11 -2.339 -11.145 -1.635 1.00 10.53 H new ATOM 0 HA LEU A 11 -1.712 -10.305 1.137 1.00 14.44 H new ATOM 0 HB2 LEU A 11 -3.548 -9.020 -0.046 1.00 24.04 H new ATOM 0 HB3 LEU A 11 -4.436 -10.524 -0.191 1.00 24.04 H new ATOM 0 HG LEU A 11 -5.107 -8.965 1.697 1.00 73.31 H new ATOM 0 HD11 LEU A 11 -5.475 -10.817 3.281 1.00 33.14 H new ATOM 0 HD12 LEU A 11 -5.809 -11.307 1.603 1.00 33.14 H new ATOM 0 HD13 LEU A 11 -4.294 -11.807 2.391 1.00 33.14 H new ATOM 0 HD21 LEU A 11 -3.773 -9.099 3.765 1.00 41.12 H new ATOM 0 HD22 LEU A 11 -2.525 -10.021 2.894 1.00 41.12 H new ATOM 0 HD23 LEU A 11 -2.863 -8.334 2.440 1.00 41.12 H new ATOM 155 N GLY A 12 -3.687 -12.816 0.294 1.00 12.10 N ATOM 156 CA GLY A 12 -4.011 -14.190 0.629 1.00 33.14 C ATOM 157 C GLY A 12 -3.393 -15.183 -0.334 1.00 61.43 C ATOM 158 O GLY A 12 -2.190 -15.143 -0.593 1.00 44.13 O ATOM 0 H GLY A 12 -4.310 -12.383 -0.387 1.00 12.10 H new ATOM 0 HA2 GLY A 12 -3.665 -14.405 1.640 1.00 33.14 H new ATOM 0 HA3 GLY A 12 -5.094 -14.315 0.629 1.00 33.14 H new ATOM 162 N THR A 13 -4.217 -16.081 -0.867 1.00 2.32 N ATOM 163 CA THR A 13 -3.744 -17.091 -1.805 1.00 3.22 C ATOM 164 C THR A 13 -3.237 -16.451 -3.092 1.00 61.23 C ATOM 165 O THR A 13 -2.493 -17.070 -3.854 1.00 62.21 O ATOM 166 CB THR A 13 -4.854 -18.101 -2.149 1.00 71.35 C ATOM 167 OG1 THR A 13 -6.105 -17.422 -2.301 1.00 52.52 O ATOM 168 CG2 THR A 13 -4.976 -19.162 -1.066 1.00 23.20 C ATOM 0 H THR A 13 -5.216 -16.129 -0.664 1.00 2.32 H new ATOM 0 HA THR A 13 -2.924 -17.617 -1.317 1.00 3.22 H new ATOM 0 HB THR A 13 -4.590 -18.590 -3.087 1.00 71.35 H new ATOM 0 HG1 THR A 13 -6.805 -18.071 -2.521 1.00 52.52 H new ATOM 0 HG21 THR A 13 -5.767 -19.864 -1.332 1.00 23.20 H new ATOM 0 HG22 THR A 13 -4.031 -19.698 -0.973 1.00 23.20 H new ATOM 0 HG23 THR A 13 -5.218 -18.686 -0.116 1.00 23.20 H new ATOM 176 N LEU A 14 -3.643 -15.209 -3.330 1.00 13.11 N ATOM 177 CA LEU A 14 -3.229 -14.484 -4.526 1.00 72.13 C ATOM 178 C LEU A 14 -1.766 -14.063 -4.429 1.00 14.12 C ATOM 179 O LEU A 14 -1.180 -13.586 -5.402 1.00 14.34 O ATOM 180 CB LEU A 14 -4.114 -13.253 -4.732 1.00 64.24 C ATOM 181 CG LEU A 14 -3.797 -12.397 -5.959 1.00 4.32 C ATOM 182 CD1 LEU A 14 -2.724 -11.370 -5.630 1.00 10.11 C ATOM 183 CD2 LEU A 14 -3.359 -13.273 -7.123 1.00 70.50 C ATOM 0 H LEU A 14 -4.259 -14.683 -2.710 1.00 13.11 H new ATOM 0 HA LEU A 14 -3.340 -15.150 -5.381 1.00 72.13 H new ATOM 0 HB2 LEU A 14 -5.151 -13.583 -4.802 1.00 64.24 H new ATOM 0 HB3 LEU A 14 -4.039 -12.624 -3.845 1.00 64.24 H new ATOM 0 HG LEU A 14 -4.703 -11.866 -6.251 1.00 4.32 H new ATOM 0 HD11 LEU A 14 -2.511 -10.770 -6.515 1.00 10.11 H new ATOM 0 HD12 LEU A 14 -3.075 -10.721 -4.827 1.00 10.11 H new ATOM 0 HD13 LEU A 14 -1.816 -11.882 -5.312 1.00 10.11 H new ATOM 0 HD21 LEU A 14 -3.138 -12.646 -7.987 1.00 70.50 H new ATOM 0 HD22 LEU A 14 -2.466 -13.832 -6.842 1.00 70.50 H new ATOM 0 HD23 LEU A 14 -4.159 -13.969 -7.375 1.00 70.50 H new ATOM 195 N LEU A 15 -1.181 -14.244 -3.250 1.00 74.00 N ATOM 196 CA LEU A 15 0.215 -13.885 -3.025 1.00 54.14 C ATOM 197 C LEU A 15 1.074 -14.261 -4.228 1.00 71.50 C ATOM 198 O LEU A 15 2.013 -13.547 -4.581 1.00 74.55 O ATOM 199 CB LEU A 15 0.744 -14.578 -1.769 1.00 1.12 C ATOM 200 CG LEU A 15 0.492 -16.083 -1.675 1.00 73.25 C ATOM 201 CD1 LEU A 15 1.619 -16.856 -2.342 1.00 42.23 C ATOM 202 CD2 LEU A 15 0.337 -16.509 -0.223 1.00 22.03 C ATOM 0 H LEU A 15 -1.652 -14.637 -2.435 1.00 74.00 H new ATOM 0 HA LEU A 15 0.269 -12.805 -2.886 1.00 54.14 H new ATOM 0 HB2 LEU A 15 1.819 -14.406 -1.709 1.00 1.12 H new ATOM 0 HB3 LEU A 15 0.295 -14.100 -0.898 1.00 1.12 H new ATOM 0 HG LEU A 15 -0.436 -16.309 -2.200 1.00 73.25 H new ATOM 0 HD11 LEU A 15 1.422 -17.925 -2.265 1.00 42.23 H new ATOM 0 HD12 LEU A 15 1.682 -16.573 -3.393 1.00 42.23 H new ATOM 0 HD13 LEU A 15 2.562 -16.624 -1.847 1.00 42.23 H new ATOM 0 HD21 LEU A 15 0.158 -17.583 -0.176 1.00 22.03 H new ATOM 0 HD22 LEU A 15 1.247 -16.268 0.326 1.00 22.03 H new ATOM 0 HD23 LEU A 15 -0.506 -15.981 0.223 1.00 22.03 H new ATOM 214 N PHE A 16 0.745 -15.386 -4.854 1.00 64.55 N ATOM 215 CA PHE A 16 1.486 -15.858 -6.019 1.00 3.42 C ATOM 216 C PHE A 16 0.678 -16.893 -6.795 1.00 62.22 C ATOM 217 O PHE A 16 -0.426 -17.262 -6.395 1.00 21.14 O ATOM 218 CB PHE A 16 2.826 -16.458 -5.588 1.00 43.24 C ATOM 219 CG PHE A 16 3.862 -15.426 -5.242 1.00 35.23 C ATOM 220 CD1 PHE A 16 4.239 -14.466 -6.167 1.00 14.04 C ATOM 221 CD2 PHE A 16 4.457 -15.416 -3.991 1.00 20.43 C ATOM 222 CE1 PHE A 16 5.192 -13.516 -5.850 1.00 75.22 C ATOM 223 CE2 PHE A 16 5.410 -14.469 -3.668 1.00 42.34 C ATOM 224 CZ PHE A 16 5.777 -13.517 -4.599 1.00 41.23 C ATOM 0 H PHE A 16 -0.030 -15.988 -4.575 1.00 64.55 H new ATOM 0 HA PHE A 16 1.671 -15.005 -6.671 1.00 3.42 H new ATOM 0 HB2 PHE A 16 2.665 -17.103 -4.724 1.00 43.24 H new ATOM 0 HB3 PHE A 16 3.207 -17.089 -6.391 1.00 43.24 H new ATOM 0 HD1 PHE A 16 3.784 -14.460 -7.146 1.00 14.04 H new ATOM 0 HD2 PHE A 16 4.172 -16.158 -3.259 1.00 20.43 H new ATOM 0 HE1 PHE A 16 5.479 -12.774 -6.580 1.00 75.22 H new ATOM 0 HE2 PHE A 16 5.867 -14.473 -2.689 1.00 42.34 H new ATOM 0 HZ PHE A 16 6.520 -12.774 -4.349 1.00 41.23 H new ATOM 234 N ARG A 17 1.237 -17.358 -7.908 1.00 54.52 N ATOM 235 CA ARG A 17 0.568 -18.349 -8.742 1.00 41.03 C ATOM 236 C ARG A 17 -0.895 -17.976 -8.963 1.00 31.33 C ATOM 237 O ARG A 17 -1.745 -18.845 -9.164 1.00 44.21 O ATOM 238 CB ARG A 17 0.661 -19.734 -8.099 1.00 45.14 C ATOM 239 CG ARG A 17 0.238 -20.864 -9.023 1.00 72.12 C ATOM 240 CD ARG A 17 -0.672 -21.854 -8.312 1.00 41.41 C ATOM 241 NE ARG A 17 0.073 -22.978 -7.753 1.00 24.12 N ATOM 242 CZ ARG A 17 0.572 -23.967 -8.486 1.00 75.23 C ATOM 243 NH1 ARG A 17 0.405 -23.970 -9.802 1.00 31.44 N ATOM 244 NH2 ARG A 17 1.238 -24.956 -7.904 1.00 45.32 N ATOM 0 H ARG A 17 2.151 -17.064 -8.253 1.00 54.52 H new ATOM 0 HA ARG A 17 1.069 -18.371 -9.710 1.00 41.03 H new ATOM 0 HB2 ARG A 17 1.687 -19.906 -7.774 1.00 45.14 H new ATOM 0 HB3 ARG A 17 0.037 -19.753 -7.206 1.00 45.14 H new ATOM 0 HG2 ARG A 17 -0.278 -20.452 -9.891 1.00 72.12 H new ATOM 0 HG3 ARG A 17 1.122 -21.382 -9.394 1.00 72.12 H new ATOM 0 HD2 ARG A 17 -1.210 -21.343 -7.514 1.00 41.41 H new ATOM 0 HD3 ARG A 17 -1.419 -22.227 -9.012 1.00 41.41 H new ATOM 0 HE ARG A 17 0.218 -23.005 -6.744 1.00 24.12 H new ATOM 0 HH11 ARG A 17 -0.107 -23.212 -10.253 1.00 31.44 H new ATOM 0 HH12 ARG A 17 0.789 -24.730 -10.363 1.00 31.44 H new ATOM 0 HH21 ARG A 17 1.367 -24.958 -6.892 1.00 45.32 H new ATOM 0 HH22 ARG A 17 1.621 -25.715 -8.468 1.00 45.32 H new ATOM 258 N CYS A 18 -1.182 -16.680 -8.923 1.00 15.43 N ATOM 259 CA CYS A 18 -2.542 -16.191 -9.117 1.00 12.12 C ATOM 260 C CYS A 18 -3.415 -17.257 -9.773 1.00 30.03 C ATOM 261 O CYS A 18 -3.149 -17.687 -10.895 1.00 54.13 O ATOM 262 CB CYS A 18 -2.534 -14.924 -9.975 1.00 64.31 C ATOM 263 SG CYS A 18 -1.673 -15.113 -11.570 1.00 13.32 S ATOM 0 H CYS A 18 -0.491 -15.948 -8.758 1.00 15.43 H new ATOM 0 HA CYS A 18 -2.960 -15.956 -8.138 1.00 12.12 H new ATOM 0 HB2 CYS A 18 -3.563 -14.619 -10.164 1.00 64.31 H new ATOM 0 HB3 CYS A 18 -2.061 -14.119 -9.412 1.00 64.31 H new ATOM 268 N ARG A 19 -4.457 -17.679 -9.064 1.00 52.30 N ATOM 269 CA ARG A 19 -5.369 -18.695 -9.576 1.00 43.23 C ATOM 270 C ARG A 19 -6.254 -18.124 -10.681 1.00 24.32 C ATOM 271 O ARG A 19 -6.943 -18.865 -11.382 1.00 13.12 O ATOM 272 CB ARG A 19 -6.238 -19.247 -8.445 1.00 54.04 C ATOM 273 CG ARG A 19 -5.989 -18.578 -7.103 1.00 74.14 C ATOM 274 CD ARG A 19 -4.650 -18.992 -6.515 1.00 21.34 C ATOM 275 NE ARG A 19 -4.087 -20.153 -7.199 1.00 4.11 N ATOM 276 CZ ARG A 19 -4.338 -21.408 -6.845 1.00 72.43 C ATOM 277 NH1 ARG A 19 -5.140 -21.664 -5.821 1.00 1.14 N ATOM 278 NH2 ARG A 19 -3.788 -22.411 -7.517 1.00 61.35 N ATOM 0 H ARG A 19 -4.691 -17.333 -8.133 1.00 52.30 H new ATOM 0 HA ARG A 19 -4.772 -19.505 -9.995 1.00 43.23 H new ATOM 0 HB2 ARG A 19 -7.288 -19.126 -8.713 1.00 54.04 H new ATOM 0 HB3 ARG A 19 -6.056 -20.317 -8.347 1.00 54.04 H new ATOM 0 HG2 ARG A 19 -6.015 -17.495 -7.225 1.00 74.14 H new ATOM 0 HG3 ARG A 19 -6.789 -18.840 -6.410 1.00 74.14 H new ATOM 0 HD2 ARG A 19 -3.951 -18.158 -6.582 1.00 21.34 H new ATOM 0 HD3 ARG A 19 -4.774 -19.220 -5.456 1.00 21.34 H new ATOM 0 HE ARG A 19 -3.467 -19.991 -7.992 1.00 4.11 H new ATOM 0 HH11 ARG A 19 -5.566 -20.896 -5.303 1.00 1.14 H new ATOM 0 HH12 ARG A 19 -5.331 -22.629 -5.552 1.00 1.14 H new ATOM 0 HH21 ARG A 19 -3.172 -22.219 -8.307 1.00 61.35 H new ATOM 0 HH22 ARG A 19 -3.982 -23.375 -7.244 1.00 61.35 H new ATOM 292 N ARG A 20 -6.229 -16.804 -10.829 1.00 43.20 N ATOM 293 CA ARG A 20 -7.030 -16.134 -11.847 1.00 23.14 C ATOM 294 C ARG A 20 -7.204 -14.655 -11.515 1.00 11.04 C ATOM 295 O ARG A 20 -7.234 -14.270 -10.346 1.00 20.25 O ATOM 296 CB ARG A 20 -8.399 -16.805 -11.971 1.00 41.32 C ATOM 297 CG ARG A 20 -9.364 -16.056 -12.876 1.00 64.14 C ATOM 298 CD ARG A 20 -10.141 -17.009 -13.771 1.00 14.32 C ATOM 299 NE ARG A 20 -11.390 -17.445 -13.151 1.00 41.11 N ATOM 300 CZ ARG A 20 -12.347 -18.094 -13.804 1.00 61.54 C ATOM 301 NH1 ARG A 20 -12.199 -18.382 -15.090 1.00 42.02 N ATOM 302 NH2 ARG A 20 -13.455 -18.458 -13.171 1.00 63.32 N ATOM 0 H ARG A 20 -5.663 -16.177 -10.257 1.00 43.20 H new ATOM 0 HA ARG A 20 -6.506 -16.215 -12.799 1.00 23.14 H new ATOM 0 HB2 ARG A 20 -8.265 -17.817 -12.354 1.00 41.32 H new ATOM 0 HB3 ARG A 20 -8.841 -16.896 -10.979 1.00 41.32 H new ATOM 0 HG2 ARG A 20 -10.059 -15.477 -12.268 1.00 64.14 H new ATOM 0 HG3 ARG A 20 -8.811 -15.346 -13.491 1.00 64.14 H new ATOM 0 HD2 ARG A 20 -10.359 -16.519 -14.720 1.00 14.32 H new ATOM 0 HD3 ARG A 20 -9.525 -17.879 -13.996 1.00 14.32 H new ATOM 0 HE ARG A 20 -11.535 -17.240 -12.162 1.00 41.11 H new ATOM 0 HH11 ARG A 20 -11.348 -18.105 -15.580 1.00 42.02 H new ATOM 0 HH12 ARG A 20 -12.936 -18.881 -15.589 1.00 42.02 H new ATOM 0 HH21 ARG A 20 -13.572 -18.239 -12.182 1.00 63.32 H new ATOM 0 HH22 ARG A 20 -14.189 -18.956 -13.674 1.00 63.32 H new ATOM 316 N ASP A 21 -7.318 -13.831 -12.550 1.00 73.14 N ATOM 317 CA ASP A 21 -7.490 -12.394 -12.369 1.00 73.32 C ATOM 318 C ASP A 21 -8.560 -12.103 -11.322 1.00 11.14 C ATOM 319 O ASP A 21 -8.563 -11.039 -10.702 1.00 21.30 O ATOM 320 CB ASP A 21 -7.865 -11.733 -13.696 1.00 42.43 C ATOM 321 CG ASP A 21 -8.092 -10.240 -13.555 1.00 71.44 C ATOM 322 OD1 ASP A 21 -9.196 -9.846 -13.125 1.00 32.14 O ATOM 323 OD2 ASP A 21 -7.166 -9.467 -13.875 1.00 4.20 O ATOM 0 H ASP A 21 -7.294 -14.133 -13.524 1.00 73.14 H new ATOM 0 HA ASP A 21 -6.544 -11.981 -12.020 1.00 73.32 H new ATOM 0 HB2 ASP A 21 -7.073 -11.910 -14.424 1.00 42.43 H new ATOM 0 HB3 ASP A 21 -8.768 -12.200 -14.089 1.00 42.43 H new ATOM 328 N SER A 22 -9.468 -13.055 -11.130 1.00 11.52 N ATOM 329 CA SER A 22 -10.546 -12.898 -10.161 1.00 34.03 C ATOM 330 C SER A 22 -9.988 -12.656 -8.762 1.00 15.25 C ATOM 331 O SER A 22 -10.610 -11.979 -7.942 1.00 21.21 O ATOM 332 CB SER A 22 -11.442 -14.139 -10.157 1.00 43.34 C ATOM 333 OG SER A 22 -12.051 -14.331 -11.422 1.00 73.01 O ATOM 0 H SER A 22 -9.478 -13.943 -11.633 1.00 11.52 H new ATOM 0 HA SER A 22 -11.139 -12.031 -10.452 1.00 34.03 H new ATOM 0 HB2 SER A 22 -10.851 -15.017 -9.897 1.00 43.34 H new ATOM 0 HB3 SER A 22 -12.211 -14.034 -9.392 1.00 43.34 H new ATOM 0 HG SER A 22 -12.617 -15.131 -11.395 1.00 73.01 H new ATOM 339 N ASP A 23 -8.812 -13.213 -8.496 1.00 34.50 N ATOM 340 CA ASP A 23 -8.169 -13.058 -7.197 1.00 25.23 C ATOM 341 C ASP A 23 -7.511 -11.687 -7.076 1.00 52.14 C ATOM 342 O ASP A 23 -6.894 -11.369 -6.059 1.00 73.31 O ATOM 343 CB ASP A 23 -7.126 -14.157 -6.986 1.00 32.54 C ATOM 344 CG ASP A 23 -6.076 -14.177 -8.079 1.00 30.22 C ATOM 345 OD1 ASP A 23 -5.787 -13.101 -8.644 1.00 23.44 O ATOM 346 OD2 ASP A 23 -5.543 -15.268 -8.369 1.00 23.20 O ATOM 0 H ASP A 23 -8.284 -13.776 -9.163 1.00 34.50 H new ATOM 0 HA ASP A 23 -8.936 -13.142 -6.428 1.00 25.23 H new ATOM 0 HB2 ASP A 23 -6.639 -14.012 -6.022 1.00 32.54 H new ATOM 0 HB3 ASP A 23 -7.625 -15.125 -6.948 1.00 32.54 H new ATOM 351 N CYS A 24 -7.646 -10.878 -8.122 1.00 13.11 N ATOM 352 CA CYS A 24 -7.065 -9.541 -8.135 1.00 62.12 C ATOM 353 C CYS A 24 -8.104 -8.492 -7.750 1.00 23.15 C ATOM 354 O CYS A 24 -8.985 -8.138 -8.533 1.00 0.31 O ATOM 355 CB CYS A 24 -6.493 -9.224 -9.519 1.00 35.53 C ATOM 356 SG CYS A 24 -5.261 -10.429 -10.108 1.00 24.44 S ATOM 0 H CYS A 24 -8.153 -11.126 -8.972 1.00 13.11 H new ATOM 0 HA CYS A 24 -6.259 -9.515 -7.401 1.00 62.12 H new ATOM 0 HB2 CYS A 24 -7.312 -9.177 -10.237 1.00 35.53 H new ATOM 0 HB3 CYS A 24 -6.035 -8.235 -9.493 1.00 35.53 H new ATOM 0 HG CYS A 24 -4.495 -10.784 -9.120 1.00 24.44 H new ATOM 361 N PRO A 25 -7.999 -7.983 -6.513 1.00 52.52 N ATOM 362 CA PRO A 25 -8.920 -6.966 -5.995 1.00 73.53 C ATOM 363 C PRO A 25 -8.733 -5.614 -6.674 1.00 61.14 C ATOM 364 O PRO A 25 -9.693 -5.010 -7.151 1.00 45.41 O ATOM 365 CB PRO A 25 -8.551 -6.876 -4.513 1.00 12.15 C ATOM 366 CG PRO A 25 -7.131 -7.322 -4.448 1.00 34.54 C ATOM 367 CD PRO A 25 -6.973 -8.359 -5.526 1.00 15.41 C ATOM 0 HA PRO A 25 -9.962 -7.231 -6.174 1.00 73.53 H new ATOM 0 HB2 PRO A 25 -8.664 -5.859 -4.138 1.00 12.15 H new ATOM 0 HB3 PRO A 25 -9.194 -7.513 -3.906 1.00 12.15 H new ATOM 0 HG2 PRO A 25 -6.451 -6.485 -4.609 1.00 34.54 H new ATOM 0 HG3 PRO A 25 -6.897 -7.739 -3.468 1.00 34.54 H new ATOM 0 HD2 PRO A 25 -5.973 -8.340 -5.959 1.00 15.41 H new ATOM 0 HD3 PRO A 25 -7.135 -9.366 -5.142 1.00 15.41 H new ATOM 375 N GLY A 26 -7.490 -5.144 -6.715 1.00 64.53 N ATOM 376 CA GLY A 26 -7.199 -3.867 -7.339 1.00 14.53 C ATOM 377 C GLY A 26 -6.993 -3.985 -8.836 1.00 20.33 C ATOM 378 O GLY A 26 -7.551 -4.875 -9.477 1.00 50.13 O ATOM 0 H GLY A 26 -6.679 -5.626 -6.327 1.00 64.53 H new ATOM 0 HA2 GLY A 26 -8.018 -3.175 -7.142 1.00 14.53 H new ATOM 0 HA3 GLY A 26 -6.305 -3.440 -6.885 1.00 14.53 H new ATOM 382 N ALA A 27 -6.190 -3.085 -9.394 1.00 72.30 N ATOM 383 CA ALA A 27 -5.912 -3.093 -10.825 1.00 25.43 C ATOM 384 C ALA A 27 -5.085 -4.313 -11.216 1.00 64.40 C ATOM 385 O ALA A 27 -5.158 -4.789 -12.350 1.00 12.53 O ATOM 386 CB ALA A 27 -5.193 -1.815 -11.230 1.00 14.42 C ATOM 0 H ALA A 27 -5.721 -2.341 -8.877 1.00 72.30 H new ATOM 0 HA ALA A 27 -6.863 -3.146 -11.355 1.00 25.43 H new ATOM 0 HB1 ALA A 27 -4.992 -1.835 -12.301 1.00 14.42 H new ATOM 0 HB2 ALA A 27 -5.819 -0.955 -10.994 1.00 14.42 H new ATOM 0 HB3 ALA A 27 -4.252 -1.739 -10.685 1.00 14.42 H new ATOM 392 N CYS A 28 -4.297 -4.816 -10.271 1.00 62.24 N ATOM 393 CA CYS A 28 -3.454 -5.980 -10.517 1.00 75.41 C ATOM 394 C CYS A 28 -4.197 -7.023 -11.348 1.00 22.33 C ATOM 395 O CYS A 28 -5.425 -7.099 -11.313 1.00 73.30 O ATOM 396 CB CYS A 28 -3.001 -6.596 -9.192 1.00 64.32 C ATOM 397 SG CYS A 28 -4.311 -6.693 -7.930 1.00 24.40 S ATOM 0 H CYS A 28 -4.225 -4.435 -9.327 1.00 62.24 H new ATOM 0 HA CYS A 28 -2.578 -5.652 -11.076 1.00 75.41 H new ATOM 0 HB2 CYS A 28 -2.619 -7.599 -9.382 1.00 64.32 H new ATOM 0 HB3 CYS A 28 -2.172 -6.009 -8.796 1.00 64.32 H new ATOM 0 HG CYS A 28 -3.832 -7.230 -6.847 1.00 24.40 H new ATOM 402 N ILE A 29 -3.443 -7.824 -12.093 1.00 25.34 N ATOM 403 CA ILE A 29 -4.028 -8.863 -12.930 1.00 75.25 C ATOM 404 C ILE A 29 -3.157 -10.115 -12.944 1.00 53.33 C ATOM 405 O ILE A 29 -1.929 -10.030 -12.940 1.00 41.41 O ATOM 406 CB ILE A 29 -4.228 -8.374 -14.377 1.00 44.02 C ATOM 407 CG1 ILE A 29 -2.893 -7.921 -14.974 1.00 34.13 C ATOM 408 CG2 ILE A 29 -5.244 -7.243 -14.419 1.00 2.55 C ATOM 409 CD1 ILE A 29 -2.931 -7.748 -16.476 1.00 21.00 C ATOM 0 H ILE A 29 -2.425 -7.773 -12.134 1.00 25.34 H new ATOM 0 HA ILE A 29 -4.999 -9.105 -12.499 1.00 75.25 H new ATOM 0 HB ILE A 29 -4.610 -9.201 -14.975 1.00 44.02 H new ATOM 0 HG12 ILE A 29 -2.601 -6.977 -14.515 1.00 34.13 H new ATOM 0 HG13 ILE A 29 -2.124 -8.651 -14.720 1.00 34.13 H new ATOM 0 HG21 ILE A 29 -5.374 -6.909 -15.448 1.00 2.55 H new ATOM 0 HG22 ILE A 29 -6.198 -7.597 -14.029 1.00 2.55 H new ATOM 0 HG23 ILE A 29 -4.889 -6.412 -13.810 1.00 2.55 H new ATOM 0 HD11 ILE A 29 -1.952 -7.426 -16.830 1.00 21.00 H new ATOM 0 HD12 ILE A 29 -3.193 -8.697 -16.945 1.00 21.00 H new ATOM 0 HD13 ILE A 29 -3.676 -6.997 -16.737 1.00 21.00 H new ATOM 421 N CYS A 30 -3.801 -11.277 -12.963 1.00 12.14 N ATOM 422 CA CYS A 30 -3.087 -12.547 -12.979 1.00 25.53 C ATOM 423 C CYS A 30 -2.514 -12.832 -14.364 1.00 72.14 C ATOM 424 O CYS A 30 -3.254 -13.118 -15.306 1.00 50.51 O ATOM 425 CB CYS A 30 -4.017 -13.686 -12.556 1.00 15.43 C ATOM 426 SG CYS A 30 -3.380 -15.349 -12.939 1.00 12.35 S ATOM 0 H CYS A 30 -4.817 -11.365 -12.968 1.00 12.14 H new ATOM 0 HA CYS A 30 -2.262 -12.479 -12.270 1.00 25.53 H new ATOM 0 HB2 CYS A 30 -4.195 -13.615 -11.483 1.00 15.43 H new ATOM 0 HB3 CYS A 30 -4.981 -13.556 -13.049 1.00 15.43 H new ATOM 431 N ARG A 31 -1.193 -12.752 -14.480 1.00 63.54 N ATOM 432 CA ARG A 31 -0.521 -13.000 -15.750 1.00 60.44 C ATOM 433 C ARG A 31 0.390 -14.221 -15.654 1.00 41.33 C ATOM 434 O ARG A 31 0.525 -14.825 -14.591 1.00 71.45 O ATOM 435 CB ARG A 31 0.293 -11.775 -16.169 1.00 0.30 C ATOM 436 CG ARG A 31 1.441 -11.455 -15.226 1.00 3.02 C ATOM 437 CD ARG A 31 1.044 -10.405 -14.200 1.00 34.43 C ATOM 438 NE ARG A 31 0.663 -9.143 -14.827 1.00 44.24 N ATOM 439 CZ ARG A 31 1.540 -8.234 -15.241 1.00 71.41 C ATOM 440 NH1 ARG A 31 2.840 -8.448 -15.095 1.00 22.23 N ATOM 441 NH2 ARG A 31 1.116 -7.110 -15.803 1.00 43.42 N ATOM 0 H ARG A 31 -0.566 -12.517 -13.710 1.00 63.54 H new ATOM 0 HA ARG A 31 -1.284 -13.195 -16.504 1.00 60.44 H new ATOM 0 HB2 ARG A 31 0.691 -11.939 -17.170 1.00 0.30 H new ATOM 0 HB3 ARG A 31 -0.370 -10.912 -16.227 1.00 0.30 H new ATOM 0 HG2 ARG A 31 1.757 -12.364 -14.714 1.00 3.02 H new ATOM 0 HG3 ARG A 31 2.296 -11.099 -15.800 1.00 3.02 H new ATOM 0 HD2 ARG A 31 0.212 -10.778 -13.603 1.00 34.43 H new ATOM 0 HD3 ARG A 31 1.876 -10.234 -13.517 1.00 34.43 H new ATOM 0 HE ARG A 31 -0.330 -8.948 -14.954 1.00 44.24 H new ATOM 0 HH11 ARG A 31 3.169 -9.312 -14.664 1.00 22.23 H new ATOM 0 HH12 ARG A 31 3.511 -7.749 -15.414 1.00 22.23 H new ATOM 0 HH21 ARG A 31 0.116 -6.943 -15.918 1.00 43.42 H new ATOM 0 HH22 ARG A 31 1.790 -6.413 -16.120 1.00 43.42 H new ATOM 455 N GLY A 32 1.013 -14.577 -16.773 1.00 64.35 N ATOM 456 CA GLY A 32 1.903 -15.724 -16.794 1.00 51.22 C ATOM 457 C GLY A 32 3.036 -15.596 -15.796 1.00 24.21 C ATOM 458 O GLY A 32 3.662 -16.589 -15.427 1.00 70.10 O ATOM 0 H GLY A 32 0.918 -14.092 -17.665 1.00 64.35 H new ATOM 0 HA2 GLY A 32 1.332 -16.627 -16.577 1.00 51.22 H new ATOM 0 HA3 GLY A 32 2.317 -15.841 -17.796 1.00 51.22 H new ATOM 462 N ASN A 33 3.303 -14.370 -15.359 1.00 13.42 N ATOM 463 CA ASN A 33 4.371 -14.115 -14.399 1.00 33.43 C ATOM 464 C ASN A 33 4.210 -14.993 -13.161 1.00 53.20 C ATOM 465 O ASN A 33 5.144 -15.156 -12.377 1.00 15.31 O ATOM 466 CB ASN A 33 4.380 -12.640 -13.994 1.00 4.00 C ATOM 467 CG ASN A 33 3.758 -12.410 -12.631 1.00 35.35 C ATOM 468 OD1 ASN A 33 2.589 -12.037 -12.524 1.00 61.44 O ATOM 469 ND2 ASN A 33 4.537 -12.633 -11.579 1.00 4.51 N ATOM 0 H ASN A 33 2.794 -13.537 -15.654 1.00 13.42 H new ATOM 0 HA ASN A 33 5.320 -14.359 -14.876 1.00 33.43 H new ATOM 0 HB2 ASN A 33 5.407 -12.274 -13.988 1.00 4.00 H new ATOM 0 HB3 ASN A 33 3.839 -12.058 -14.740 1.00 4.00 H new ATOM 0 HD21 ASN A 33 4.172 -12.496 -10.636 1.00 4.51 H new ATOM 0 HD22 ASN A 33 5.500 -12.941 -11.714 1.00 4.51 H new ATOM 476 N GLY A 34 3.017 -15.557 -12.993 1.00 2.32 N ATOM 477 CA GLY A 34 2.755 -16.411 -11.849 1.00 43.13 C ATOM 478 C GLY A 34 2.221 -15.639 -10.659 1.00 51.12 C ATOM 479 O GLY A 34 2.503 -15.982 -9.511 1.00 1.52 O ATOM 0 H GLY A 34 2.228 -15.438 -13.628 1.00 2.32 H new ATOM 0 HA2 GLY A 34 2.036 -17.180 -12.131 1.00 43.13 H new ATOM 0 HA3 GLY A 34 3.674 -16.923 -11.563 1.00 43.13 H new ATOM 483 N TYR A 35 1.449 -14.593 -10.933 1.00 33.31 N ATOM 484 CA TYR A 35 0.877 -13.768 -9.876 1.00 1.23 C ATOM 485 C TYR A 35 0.118 -12.581 -10.461 1.00 42.04 C ATOM 486 O TYR A 35 0.278 -12.244 -11.635 1.00 61.40 O ATOM 487 CB TYR A 35 1.977 -13.271 -8.937 1.00 5.33 C ATOM 488 CG TYR A 35 1.564 -12.086 -8.094 1.00 3.54 C ATOM 489 CD1 TYR A 35 0.917 -12.265 -6.877 1.00 45.22 C ATOM 490 CD2 TYR A 35 1.822 -10.786 -8.513 1.00 71.23 C ATOM 491 CE1 TYR A 35 0.538 -11.185 -6.104 1.00 54.32 C ATOM 492 CE2 TYR A 35 1.447 -9.700 -7.746 1.00 71.12 C ATOM 493 CZ TYR A 35 0.805 -9.905 -6.543 1.00 13.42 C ATOM 494 OH TYR A 35 0.429 -8.826 -5.775 1.00 61.10 O ATOM 0 H TYR A 35 1.205 -14.297 -11.878 1.00 33.31 H new ATOM 0 HA TYR A 35 0.175 -14.382 -9.311 1.00 1.23 H new ATOM 0 HB2 TYR A 35 2.278 -14.087 -8.280 1.00 5.33 H new ATOM 0 HB3 TYR A 35 2.852 -12.999 -9.528 1.00 5.33 H new ATOM 0 HD1 TYR A 35 0.707 -13.266 -6.530 1.00 45.22 H new ATOM 0 HD2 TYR A 35 2.325 -10.622 -9.455 1.00 71.23 H new ATOM 0 HE1 TYR A 35 0.035 -11.342 -5.161 1.00 54.32 H new ATOM 0 HE2 TYR A 35 1.655 -8.696 -8.087 1.00 71.12 H new ATOM 0 HH TYR A 35 -0.199 -9.120 -5.082 1.00 61.10 H new ATOM 504 N CYS A 36 -0.709 -11.950 -9.635 1.00 5.44 N ATOM 505 CA CYS A 36 -1.493 -10.800 -10.068 1.00 13.24 C ATOM 506 C CYS A 36 -0.599 -9.584 -10.292 1.00 22.01 C ATOM 507 O CYS A 36 -0.644 -8.618 -9.532 1.00 13.14 O ATOM 508 CB CYS A 36 -2.569 -10.471 -9.031 1.00 13.21 C ATOM 509 SG CYS A 36 -4.274 -10.640 -9.650 1.00 34.05 S ATOM 0 H CYS A 36 -0.854 -12.216 -8.661 1.00 5.44 H new ATOM 0 HA CYS A 36 -1.973 -11.055 -11.013 1.00 13.24 H new ATOM 0 HB2 CYS A 36 -2.440 -11.126 -8.169 1.00 13.21 H new ATOM 0 HB3 CYS A 36 -2.421 -9.450 -8.681 1.00 13.21 H new ATOM 0 HG CYS A 36 -4.573 -9.610 -10.385 1.00 34.05 H new ATOM 514 N GLY A 37 0.214 -9.640 -11.342 1.00 64.14 N ATOM 515 CA GLY A 37 1.108 -8.538 -11.649 1.00 32.24 C ATOM 516 C GLY A 37 0.433 -7.454 -12.465 1.00 14.02 C ATOM 517 O GLY A 37 -0.723 -7.597 -12.864 1.00 31.03 O ATOM 0 H GLY A 37 0.270 -10.429 -11.986 1.00 64.14 H new ATOM 0 HA2 GLY A 37 1.483 -8.109 -10.720 1.00 32.24 H new ATOM 0 HA3 GLY A 37 1.971 -8.916 -12.197 1.00 32.24 H new