USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 317 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 32:sc= 2.65 USER MOD Set 1.2: A 27 CYS SG : rot 124:sc= 0.942 USER MOD Set 1.3: A 29 SER OG : rot 91:sc= -0.519! USER MOD Set 1.4: A 50 CYS SG : rot -156:sc= 0.891 USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.0235 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.0518 X(o=-0.028,f=0.22) USER MOD Set 3.1: A 12 CYS SG : rot -101:sc= 1.06 USER MOD Set 3.2: A 15 CYS SG : rot 180:sc= -3.36! USER MOD Set 3.3: A 32 HIS :FLIP no HE2:sc= -1.09 F(o=-8.1!,f=-5.2) USER MOD Set 3.4: A 35 CYS SG : rot -154:sc= -1.82! USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.04 USER MOD Single : A 30 SER OG : rot 149:sc= 1.32 USER MOD Single : A 31 TYR OH : rot 180:sc= 1.07 USER MOD Single : A 34 HIS : no HD1:sc= 0.00568 K(o=0.0057,f=-3!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.072 6.966 -0.371 1.00 0.00 N ATOM 108 CA MET A 9 -6.102 7.730 0.403 1.00 0.00 C ATOM 109 C MET A 9 -4.872 8.040 -0.447 1.00 0.00 C ATOM 110 O MET A 9 -4.279 7.146 -1.054 1.00 0.00 O ATOM 111 CB MET A 9 -5.697 6.985 1.686 1.00 0.00 C ATOM 112 CG MET A 9 -5.192 5.569 1.459 1.00 0.00 C ATOM 113 SD MET A 9 -6.094 4.346 2.434 1.00 0.00 S ATOM 114 CE MET A 9 -5.645 2.834 1.583 1.00 0.00 C ATOM 0 HA MET A 9 -6.572 8.668 0.698 1.00 0.00 H new ATOM 0 HB2 MET A 9 -4.921 7.557 2.194 1.00 0.00 H new ATOM 0 HB3 MET A 9 -6.556 6.948 2.356 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.279 5.321 0.401 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.133 5.520 1.711 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.126 1.986 2.070 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.972 2.890 0.545 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.563 2.705 1.616 1.00 0.00 H new ATOM 124 N GLU A 10 -4.497 9.312 -0.488 1.00 0.00 N ATOM 125 CA GLU A 10 -3.340 9.754 -1.261 1.00 0.00 C ATOM 126 C GLU A 10 -2.070 9.633 -0.423 1.00 0.00 C ATOM 127 O GLU A 10 -1.231 10.535 -0.399 1.00 0.00 O ATOM 128 CB GLU A 10 -3.535 11.199 -1.727 1.00 0.00 C ATOM 129 CG GLU A 10 -4.597 11.351 -2.803 1.00 0.00 C ATOM 130 CD GLU A 10 -4.070 11.058 -4.194 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.846 11.179 -4.412 1.00 0.00 O ATOM 132 OE2 GLU A 10 -4.879 10.709 -5.078 1.00 0.00 O ATOM 0 H GLU A 10 -4.980 10.061 0.008 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.240 9.116 -2.139 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.807 11.815 -0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.587 11.581 -2.107 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.427 10.679 -2.585 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.993 12.366 -2.776 1.00 0.00 H new ATOM 139 N PHE A 11 -1.973 8.528 0.301 1.00 0.00 N ATOM 140 CA PHE A 11 -0.855 8.267 1.192 1.00 0.00 C ATOM 141 C PHE A 11 -0.899 6.820 1.643 1.00 0.00 C ATOM 142 O PHE A 11 -1.935 6.164 1.536 1.00 0.00 O ATOM 143 CB PHE A 11 -0.900 9.207 2.408 1.00 0.00 C ATOM 144 CG PHE A 11 -2.127 9.047 3.269 1.00 0.00 C ATOM 145 CD1 PHE A 11 -3.279 9.766 2.994 1.00 0.00 C ATOM 146 CD2 PHE A 11 -2.128 8.181 4.347 1.00 0.00 C ATOM 147 CE1 PHE A 11 -4.409 9.617 3.776 1.00 0.00 C ATOM 148 CE2 PHE A 11 -3.253 8.028 5.133 1.00 0.00 C ATOM 149 CZ PHE A 11 -4.396 8.748 4.847 1.00 0.00 C ATOM 0 H PHE A 11 -2.671 7.785 0.286 1.00 0.00 H new ATOM 0 HA PHE A 11 0.077 8.451 0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.015 9.033 3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.848 10.238 2.058 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.294 10.451 2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.237 7.616 4.577 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.302 10.181 3.548 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.239 7.346 5.970 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.277 8.631 5.460 1.00 0.00 H new ATOM 159 N CYS A 12 0.201 6.338 2.191 1.00 0.00 N ATOM 160 CA CYS A 12 0.243 4.994 2.724 1.00 0.00 C ATOM 161 C CYS A 12 -0.428 4.979 4.093 1.00 0.00 C ATOM 162 O CYS A 12 -0.121 5.814 4.947 1.00 0.00 O ATOM 163 CB CYS A 12 1.691 4.494 2.794 1.00 0.00 C ATOM 164 SG CYS A 12 2.294 4.154 4.460 1.00 0.00 S ATOM 0 H CYS A 12 1.074 6.858 2.277 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.300 4.316 2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.776 3.584 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.340 5.238 2.333 1.00 0.00 H new ATOM 0 HG CYS A 12 3.037 5.142 4.863 1.00 0.00 H new ATOM 170 N ARG A 13 -1.452 4.145 4.237 1.00 0.00 N ATOM 171 CA ARG A 13 -2.304 4.165 5.433 1.00 0.00 C ATOM 172 C ARG A 13 -1.590 3.634 6.682 1.00 0.00 C ATOM 173 O ARG A 13 -2.222 3.387 7.709 1.00 0.00 O ATOM 174 CB ARG A 13 -3.593 3.374 5.173 1.00 0.00 C ATOM 175 CG ARG A 13 -3.409 1.862 5.154 1.00 0.00 C ATOM 176 CD ARG A 13 -4.588 1.158 5.805 1.00 0.00 C ATOM 177 NE ARG A 13 -4.579 -0.284 5.572 1.00 0.00 N ATOM 178 CZ ARG A 13 -5.563 -1.104 5.943 1.00 0.00 C ATOM 179 NH1 ARG A 13 -6.676 -0.616 6.479 1.00 0.00 N ATOM 180 NH2 ARG A 13 -5.442 -2.412 5.762 1.00 0.00 N ATOM 0 H ARG A 13 -1.717 3.445 3.544 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.549 5.208 5.635 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.323 3.630 5.941 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.012 3.689 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.300 1.519 4.125 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.490 1.598 5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.573 1.349 6.878 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.516 1.579 5.419 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.772 -0.688 5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.781 0.390 6.608 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.426 -1.248 6.761 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.595 -2.792 5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.195 -3.038 6.046 1.00 0.00 H new ATOM 194 N VAL A 14 -0.270 3.566 6.628 1.00 0.00 N ATOM 195 CA VAL A 14 0.521 3.164 7.782 1.00 0.00 C ATOM 196 C VAL A 14 1.170 4.382 8.436 1.00 0.00 C ATOM 197 O VAL A 14 0.818 4.762 9.553 1.00 0.00 O ATOM 198 CB VAL A 14 1.621 2.152 7.394 1.00 0.00 C ATOM 199 CG1 VAL A 14 2.230 1.512 8.635 1.00 0.00 C ATOM 200 CG2 VAL A 14 1.071 1.088 6.454 1.00 0.00 C ATOM 0 H VAL A 14 0.278 3.784 5.796 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.159 2.685 8.487 1.00 0.00 H new ATOM 0 HB VAL A 14 2.408 2.694 6.870 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.002 0.803 8.337 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.671 2.285 9.264 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.453 0.989 9.193 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.864 0.387 6.195 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.259 0.552 6.946 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.695 1.562 5.547 1.00 0.00 H new ATOM 210 N CYS A 15 2.140 4.969 7.742 1.00 0.00 N ATOM 211 CA CYS A 15 2.897 6.097 8.271 1.00 0.00 C ATOM 212 C CYS A 15 2.235 7.433 7.923 1.00 0.00 C ATOM 213 O CYS A 15 2.685 8.492 8.370 1.00 0.00 O ATOM 214 CB CYS A 15 4.327 6.047 7.726 1.00 0.00 C ATOM 215 SG CYS A 15 4.504 6.661 6.020 1.00 0.00 S ATOM 0 H CYS A 15 2.421 4.679 6.805 1.00 0.00 H new ATOM 0 HA CYS A 15 2.917 6.021 9.358 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.973 6.634 8.379 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.683 5.018 7.767 1.00 0.00 H new ATOM 0 HG CYS A 15 5.749 6.577 5.656 1.00 0.00 H new ATOM 220 N LYS A 16 1.192 7.364 7.092 1.00 0.00 N ATOM 221 CA LYS A 16 0.437 8.542 6.640 1.00 0.00 C ATOM 222 C LYS A 16 1.209 9.365 5.608 1.00 0.00 C ATOM 223 O LYS A 16 0.705 10.369 5.108 1.00 0.00 O ATOM 224 CB LYS A 16 0.024 9.428 7.819 1.00 0.00 C ATOM 225 CG LYS A 16 -1.369 9.129 8.340 1.00 0.00 C ATOM 226 CD LYS A 16 -1.315 8.441 9.692 1.00 0.00 C ATOM 227 CE LYS A 16 -1.817 7.008 9.612 1.00 0.00 C ATOM 228 NZ LYS A 16 -3.285 6.925 9.827 1.00 0.00 N ATOM 0 H LYS A 16 0.843 6.485 6.710 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.463 8.163 6.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.742 9.300 8.629 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.073 10.473 7.513 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.935 10.057 8.424 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.898 8.496 7.628 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.290 8.448 10.064 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.918 8.999 10.409 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.568 6.590 8.637 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.305 6.401 10.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.589 5.932 9.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.520 7.301 10.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.775 7.483 9.099 1.00 0.00 H new ATOM 242 N ASP A 17 2.394 8.903 5.237 1.00 0.00 N ATOM 243 CA ASP A 17 3.178 9.565 4.197 1.00 0.00 C ATOM 244 C ASP A 17 2.722 9.089 2.828 1.00 0.00 C ATOM 245 O ASP A 17 2.310 7.935 2.678 1.00 0.00 O ATOM 246 CB ASP A 17 4.661 9.264 4.375 1.00 0.00 C ATOM 247 CG ASP A 17 5.526 10.504 4.330 1.00 0.00 C ATOM 248 OD1 ASP A 17 5.578 11.163 3.270 1.00 0.00 O ATOM 249 OD2 ASP A 17 6.169 10.819 5.352 1.00 0.00 O ATOM 0 H ASP A 17 2.835 8.075 5.637 1.00 0.00 H new ATOM 0 HA ASP A 17 3.026 10.641 4.278 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.811 8.757 5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.982 8.575 3.594 1.00 0.00 H new ATOM 254 N GLY A 18 2.748 9.974 1.841 1.00 0.00 N ATOM 255 CA GLY A 18 2.257 9.614 0.529 1.00 0.00 C ATOM 256 C GLY A 18 3.054 10.225 -0.605 1.00 0.00 C ATOM 257 O GLY A 18 2.480 10.814 -1.519 1.00 0.00 O ATOM 0 H GLY A 18 3.098 10.928 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.273 8.529 0.430 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.217 9.927 0.441 1.00 0.00 H new ATOM 261 N GLY A 19 4.363 10.025 -0.588 1.00 0.00 N ATOM 262 CA GLY A 19 5.192 10.498 -1.678 1.00 0.00 C ATOM 263 C GLY A 19 5.090 9.596 -2.894 1.00 0.00 C ATOM 264 O GLY A 19 4.514 9.976 -3.916 1.00 0.00 O ATOM 0 H GLY A 19 4.866 9.545 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.893 11.510 -1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.230 10.550 -1.350 1.00 0.00 H new ATOM 268 N GLU A 20 5.598 8.381 -2.762 1.00 0.00 N ATOM 269 CA GLU A 20 5.505 7.387 -3.821 1.00 0.00 C ATOM 270 C GLU A 20 4.704 6.185 -3.333 1.00 0.00 C ATOM 271 O GLU A 20 5.166 5.426 -2.477 1.00 0.00 O ATOM 272 CB GLU A 20 6.898 6.950 -4.269 1.00 0.00 C ATOM 273 CG GLU A 20 7.497 7.855 -5.329 1.00 0.00 C ATOM 274 CD GLU A 20 9.008 7.829 -5.329 1.00 0.00 C ATOM 275 OE1 GLU A 20 9.585 6.824 -5.791 1.00 0.00 O ATOM 276 OE2 GLU A 20 9.624 8.816 -4.877 1.00 0.00 O ATOM 0 H GLU A 20 6.083 8.057 -1.925 1.00 0.00 H new ATOM 0 HA GLU A 20 4.994 7.831 -4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.560 6.927 -3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.845 5.933 -4.657 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.132 7.550 -6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.155 8.877 -5.165 1.00 0.00 H new ATOM 283 N LEU A 21 3.462 6.091 -3.781 1.00 0.00 N ATOM 284 CA LEU A 21 2.556 5.058 -3.298 1.00 0.00 C ATOM 285 C LEU A 21 2.488 3.881 -4.260 1.00 0.00 C ATOM 286 O LEU A 21 1.963 3.999 -5.369 1.00 0.00 O ATOM 287 CB LEU A 21 1.149 5.631 -3.098 1.00 0.00 C ATOM 288 CG LEU A 21 0.921 6.413 -1.799 1.00 0.00 C ATOM 289 CD1 LEU A 21 2.029 6.151 -0.786 1.00 0.00 C ATOM 290 CD2 LEU A 21 0.809 7.898 -2.101 1.00 0.00 C ATOM 0 H LEU A 21 3.057 6.716 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 21 2.946 4.703 -2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.922 6.287 -3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.435 4.809 -3.134 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.013 6.069 -1.355 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.834 6.722 0.122 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.060 5.088 -0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.987 6.456 -1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.647 8.447 -1.173 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.729 8.244 -2.571 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.030 8.070 -2.775 1.00 0.00 H new ATOM 302 N LEU A 22 2.895 2.723 -3.771 1.00 0.00 N ATOM 303 CA LEU A 22 2.747 1.486 -4.515 1.00 0.00 C ATOM 304 C LEU A 22 1.406 0.855 -4.163 1.00 0.00 C ATOM 305 O LEU A 22 0.966 0.933 -3.017 1.00 0.00 O ATOM 306 CB LEU A 22 3.908 0.535 -4.195 1.00 0.00 C ATOM 307 CG LEU A 22 3.520 -0.912 -3.881 1.00 0.00 C ATOM 308 CD1 LEU A 22 3.707 -1.790 -5.108 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.342 -1.440 -2.715 1.00 0.00 C ATOM 0 H LEU A 22 3.333 2.614 -2.856 1.00 0.00 H new ATOM 0 HA LEU A 22 2.771 1.690 -5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.593 0.531 -5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.457 0.937 -3.343 1.00 0.00 H new ATOM 0 HG LEU A 22 2.467 -0.936 -3.599 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.427 -2.816 -4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.077 -1.422 -5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.751 -1.763 -5.419 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.054 -2.470 -2.504 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.401 -1.404 -2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.160 -0.825 -1.834 1.00 0.00 H new ATOM 321 N CYS A 23 0.722 0.318 -5.164 1.00 0.00 N ATOM 322 CA CYS A 23 -0.596 -0.272 -4.962 1.00 0.00 C ATOM 323 C CYS A 23 -0.663 -1.660 -5.593 1.00 0.00 C ATOM 324 O CYS A 23 0.157 -2.001 -6.452 1.00 0.00 O ATOM 325 CB CYS A 23 -1.679 0.629 -5.561 1.00 0.00 C ATOM 326 SG CYS A 23 -1.193 2.366 -5.731 1.00 0.00 S ATOM 0 H CYS A 23 1.058 0.278 -6.126 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.769 -0.367 -3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.954 0.243 -6.543 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.569 0.573 -4.935 1.00 0.00 H new ATOM 0 HG CYS A 23 -2.175 3.043 -6.248 1.00 0.00 H new ATOM 332 N CYS A 24 -1.607 -2.471 -5.130 1.00 0.00 N ATOM 333 CA CYS A 24 -1.739 -3.843 -5.590 1.00 0.00 C ATOM 334 C CYS A 24 -2.486 -3.925 -6.919 1.00 0.00 C ATOM 335 O CYS A 24 -2.543 -2.961 -7.688 1.00 0.00 O ATOM 336 CB CYS A 24 -2.484 -4.649 -4.532 1.00 0.00 C ATOM 337 SG CYS A 24 -3.707 -3.671 -3.604 1.00 0.00 S ATOM 0 H CYS A 24 -2.296 -2.196 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.740 -4.250 -5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.989 -5.486 -5.013 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.762 -5.072 -3.833 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.198 -2.747 -4.375 1.00 0.00 H new ATOM 342 N ASP A 25 -3.077 -5.079 -7.163 1.00 0.00 N ATOM 343 CA ASP A 25 -3.853 -5.309 -8.372 1.00 0.00 C ATOM 344 C ASP A 25 -5.337 -5.181 -8.089 1.00 0.00 C ATOM 345 O ASP A 25 -6.123 -4.850 -8.974 1.00 0.00 O ATOM 346 CB ASP A 25 -3.587 -6.711 -8.914 1.00 0.00 C ATOM 347 CG ASP A 25 -3.969 -6.853 -10.371 1.00 0.00 C ATOM 348 OD1 ASP A 25 -3.315 -6.226 -11.228 1.00 0.00 O ATOM 349 OD2 ASP A 25 -4.924 -7.599 -10.673 1.00 0.00 O ATOM 0 H ASP A 25 -3.035 -5.881 -6.534 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.553 -4.561 -9.105 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.530 -6.948 -8.794 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.145 -7.437 -8.323 1.00 0.00 H new ATOM 354 N THR A 26 -5.731 -5.659 -6.923 1.00 0.00 N ATOM 355 CA THR A 26 -7.133 -5.838 -6.614 1.00 0.00 C ATOM 356 C THR A 26 -7.719 -4.669 -5.823 1.00 0.00 C ATOM 357 O THR A 26 -8.932 -4.451 -5.848 1.00 0.00 O ATOM 358 CB THR A 26 -7.318 -7.152 -5.843 1.00 0.00 C ATOM 359 OG1 THR A 26 -6.061 -7.549 -5.285 1.00 0.00 O ATOM 360 CG2 THR A 26 -7.806 -8.245 -6.778 1.00 0.00 C ATOM 0 H THR A 26 -5.095 -5.931 -6.173 1.00 0.00 H new ATOM 0 HA THR A 26 -7.677 -5.876 -7.558 1.00 0.00 H new ATOM 0 HB THR A 26 -8.053 -6.999 -5.053 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.173 -8.387 -4.790 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.933 -9.172 -6.219 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.760 -7.951 -7.215 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.075 -8.398 -7.572 1.00 0.00 H new ATOM 368 N CYS A 27 -6.867 -3.887 -5.170 1.00 0.00 N ATOM 369 CA CYS A 27 -7.335 -2.727 -4.427 1.00 0.00 C ATOM 370 C CYS A 27 -6.463 -1.500 -4.710 1.00 0.00 C ATOM 371 O CYS A 27 -5.318 -1.630 -5.128 1.00 0.00 O ATOM 372 CB CYS A 27 -7.340 -3.022 -2.922 1.00 0.00 C ATOM 373 SG CYS A 27 -7.079 -4.771 -2.473 1.00 0.00 S ATOM 0 H CYS A 27 -5.858 -4.034 -5.141 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.352 -2.511 -4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.563 -2.422 -2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.293 -2.695 -2.507 1.00 0.00 H new ATOM 0 HG CYS A 27 -6.056 -4.867 -1.677 1.00 0.00 H new ATOM 378 N PRO A 28 -6.979 -0.291 -4.437 1.00 0.00 N ATOM 379 CA PRO A 28 -6.220 0.945 -4.586 1.00 0.00 C ATOM 380 C PRO A 28 -5.421 1.265 -3.324 1.00 0.00 C ATOM 381 O PRO A 28 -5.309 2.426 -2.919 1.00 0.00 O ATOM 382 CB PRO A 28 -7.316 1.981 -4.807 1.00 0.00 C ATOM 383 CG PRO A 28 -8.482 1.473 -4.019 1.00 0.00 C ATOM 384 CD PRO A 28 -8.335 -0.029 -3.925 1.00 0.00 C ATOM 0 HA PRO A 28 -5.485 0.902 -5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.004 2.967 -4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.564 2.076 -5.864 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.500 1.921 -3.026 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.421 1.738 -4.505 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.447 -0.377 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.091 -0.541 -4.520 1.00 0.00 H new ATOM 392 N SER A 29 -4.955 0.216 -2.661 1.00 0.00 N ATOM 393 CA SER A 29 -4.247 0.346 -1.401 1.00 0.00 C ATOM 394 C SER A 29 -2.887 1.002 -1.598 1.00 0.00 C ATOM 395 O SER A 29 -1.932 0.367 -2.041 1.00 0.00 O ATOM 396 CB SER A 29 -4.088 -1.035 -0.766 1.00 0.00 C ATOM 397 OG SER A 29 -4.810 -2.008 -1.503 1.00 0.00 O ATOM 0 H SER A 29 -5.058 -0.746 -2.983 1.00 0.00 H new ATOM 0 HA SER A 29 -4.827 0.987 -0.737 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.033 -1.306 -0.731 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.445 -1.011 0.264 1.00 0.00 H new ATOM 0 HG SER A 29 -4.227 -2.399 -2.187 1.00 0.00 H new ATOM 403 N SER A 30 -2.821 2.288 -1.301 1.00 0.00 N ATOM 404 CA SER A 30 -1.598 3.045 -1.453 1.00 0.00 C ATOM 405 C SER A 30 -0.663 2.783 -0.276 1.00 0.00 C ATOM 406 O SER A 30 -1.023 3.012 0.882 1.00 0.00 O ATOM 407 CB SER A 30 -1.944 4.528 -1.552 1.00 0.00 C ATOM 408 OG SER A 30 -3.333 4.699 -1.808 1.00 0.00 O ATOM 0 H SER A 30 -3.610 2.831 -0.950 1.00 0.00 H new ATOM 0 HA SER A 30 -1.083 2.735 -2.362 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.674 5.033 -0.625 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.362 4.991 -2.348 1.00 0.00 H new ATOM 0 HG SER A 30 -3.640 5.537 -1.402 1.00 0.00 H new ATOM 414 N TYR A 31 0.477 2.176 -0.562 1.00 0.00 N ATOM 415 CA TYR A 31 1.397 1.768 0.483 1.00 0.00 C ATOM 416 C TYR A 31 2.824 2.183 0.165 1.00 0.00 C ATOM 417 O TYR A 31 3.148 2.517 -0.974 1.00 0.00 O ATOM 418 CB TYR A 31 1.350 0.253 0.661 1.00 0.00 C ATOM 419 CG TYR A 31 0.223 -0.223 1.542 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.180 0.111 2.889 1.00 0.00 C ATOM 421 CD2 TYR A 31 -0.793 -1.013 1.027 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.842 -0.337 3.699 1.00 0.00 C ATOM 423 CE2 TYR A 31 -1.818 -1.467 1.830 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.840 -1.123 3.165 1.00 0.00 C ATOM 425 OH TYR A 31 -2.858 -1.573 3.969 1.00 0.00 O ATOM 0 H TYR A 31 0.786 1.956 -1.509 1.00 0.00 H new ATOM 0 HA TYR A 31 1.087 2.264 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.255 -0.215 -0.319 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.296 -0.083 1.085 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.959 0.731 3.309 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.782 -1.277 -0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.860 -0.073 4.746 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.599 -2.088 1.416 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.480 -2.113 3.438 1.00 0.00 H new ATOM 435 N HIS A 32 3.692 2.012 1.150 1.00 0.00 N ATOM 436 CA HIS A 32 5.120 2.188 0.960 1.00 0.00 C ATOM 437 C HIS A 32 5.779 0.822 0.982 1.00 0.00 C ATOM 438 O HIS A 32 5.244 -0.108 1.583 1.00 0.00 O ATOM 439 CB HIS A 32 5.711 3.062 2.065 1.00 0.00 C ATOM 440 CG HIS A 32 5.576 4.529 1.817 1.00 0.00 C ATOM 441 ND1 HIS A 32 5.894 5.252 0.718 1.00 0.00 N flip ATOM 442 CD2 HIS A 32 5.073 5.368 2.771 1.00 0.00 C flip ATOM 443 CE1 HIS A 32 5.586 6.561 0.999 1.00 0.00 C flip ATOM 444 NE2 HIS A 32 5.093 6.575 2.250 1.00 0.00 N flip ATOM 0 H HIS A 32 3.426 1.748 2.099 1.00 0.00 H new ATOM 0 HA HIS A 32 5.299 2.682 0.005 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.223 2.817 3.008 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.767 2.819 2.180 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.287 4.894 -0.152 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.728 5.094 3.757 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.714 7.411 0.345 1.00 0.00 H new ATOM 452 N ILE A 33 6.917 0.693 0.326 1.00 0.00 N ATOM 453 CA ILE A 33 7.601 -0.592 0.240 1.00 0.00 C ATOM 454 C ILE A 33 8.131 -1.046 1.602 1.00 0.00 C ATOM 455 O ILE A 33 8.422 -2.224 1.801 1.00 0.00 O ATOM 456 CB ILE A 33 8.761 -0.540 -0.782 1.00 0.00 C ATOM 457 CG1 ILE A 33 9.940 0.273 -0.238 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.272 0.054 -2.093 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.206 0.130 -1.057 1.00 0.00 C ATOM 0 H ILE A 33 7.390 1.458 -0.155 1.00 0.00 H new ATOM 0 HA ILE A 33 6.863 -1.319 -0.099 1.00 0.00 H new ATOM 0 HB ILE A 33 9.107 -1.558 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.658 1.325 -0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 33 10.143 -0.039 0.787 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.095 0.087 -2.807 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.468 -0.563 -2.494 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.902 1.064 -1.919 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.997 0.733 -0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.513 -0.916 -1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.020 0.469 -2.076 1.00 0.00 H new ATOM 470 N HIS A 34 8.309 -0.098 2.513 1.00 0.00 N ATOM 471 CA HIS A 34 8.908 -0.386 3.811 1.00 0.00 C ATOM 472 C HIS A 34 7.913 -0.202 4.955 1.00 0.00 C ATOM 473 O HIS A 34 8.285 -0.299 6.124 1.00 0.00 O ATOM 474 CB HIS A 34 10.127 0.518 4.035 1.00 0.00 C ATOM 475 CG HIS A 34 9.860 1.980 3.817 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.527 2.474 2.577 1.00 0.00 N ATOM 477 CD2 HIS A 34 9.907 3.005 4.698 1.00 0.00 C ATOM 478 CE1 HIS A 34 9.382 3.777 2.733 1.00 0.00 C ATOM 479 NE2 HIS A 34 9.604 4.147 4.000 1.00 0.00 N ATOM 0 H HIS A 34 8.047 0.878 2.377 1.00 0.00 H new ATOM 0 HA HIS A 34 9.216 -1.431 3.805 1.00 0.00 H new ATOM 0 HB2 HIS A 34 10.489 0.374 5.053 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.927 0.203 3.365 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.139 2.938 5.751 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.117 4.459 1.938 1.00 0.00 H new ATOM 0 HE2 HIS A 34 9.557 5.095 4.374 1.00 0.00 H new ATOM 487 N CYS A 35 6.663 0.098 4.628 1.00 0.00 N ATOM 488 CA CYS A 35 5.658 0.352 5.655 1.00 0.00 C ATOM 489 C CYS A 35 4.753 -0.860 5.877 1.00 0.00 C ATOM 490 O CYS A 35 3.823 -0.818 6.684 1.00 0.00 O ATOM 491 CB CYS A 35 4.835 1.588 5.287 1.00 0.00 C ATOM 492 SG CYS A 35 5.777 3.144 5.420 1.00 0.00 S ATOM 0 H CYS A 35 6.322 0.171 3.670 1.00 0.00 H new ATOM 0 HA CYS A 35 6.177 0.539 6.595 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.466 1.480 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.962 1.642 5.938 1.00 0.00 H new ATOM 0 HG CYS A 35 4.959 4.128 5.648 1.00 0.00 H new ATOM 497 N LEU A 36 5.109 -1.972 5.262 1.00 0.00 N ATOM 498 CA LEU A 36 4.391 -3.218 5.475 1.00 0.00 C ATOM 499 C LEU A 36 5.239 -4.188 6.278 1.00 0.00 C ATOM 500 O LEU A 36 6.459 -4.032 6.361 1.00 0.00 O ATOM 501 CB LEU A 36 4.016 -3.858 4.140 1.00 0.00 C ATOM 502 CG LEU A 36 3.538 -2.885 3.067 1.00 0.00 C ATOM 503 CD1 LEU A 36 4.217 -3.179 1.743 1.00 0.00 C ATOM 504 CD2 LEU A 36 2.028 -2.962 2.924 1.00 0.00 C ATOM 0 H LEU A 36 5.891 -2.040 4.611 1.00 0.00 H new ATOM 0 HA LEU A 36 3.481 -2.991 6.030 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.882 -4.399 3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.232 -4.595 4.316 1.00 0.00 H new ATOM 0 HG LEU A 36 3.806 -1.873 3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.864 -2.475 0.989 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.296 -3.078 1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.979 -4.196 1.430 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.699 -2.263 2.155 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.741 -3.974 2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.559 -2.704 3.874 1.00 0.00 H new ATOM 516 N ARG A 37 4.603 -5.240 6.774 1.00 0.00 N ATOM 517 CA ARG A 37 5.318 -6.305 7.462 1.00 0.00 C ATOM 518 C ARG A 37 6.175 -7.095 6.468 1.00 0.00 C ATOM 519 O ARG A 37 7.398 -7.124 6.603 1.00 0.00 O ATOM 520 CB ARG A 37 4.347 -7.225 8.202 1.00 0.00 C ATOM 521 CG ARG A 37 3.961 -6.710 9.577 1.00 0.00 C ATOM 522 CD ARG A 37 2.538 -6.175 9.596 1.00 0.00 C ATOM 523 NE ARG A 37 2.445 -4.894 10.292 1.00 0.00 N ATOM 524 CZ ARG A 37 2.364 -4.769 11.617 1.00 0.00 C ATOM 525 NH1 ARG A 37 2.321 -5.848 12.394 1.00 0.00 N ATOM 526 NH2 ARG A 37 2.307 -3.564 12.167 1.00 0.00 N ATOM 0 H ARG A 37 3.594 -5.379 6.713 1.00 0.00 H new ATOM 0 HA ARG A 37 5.978 -5.856 8.204 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.446 -7.349 7.602 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.799 -8.211 8.305 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.058 -7.513 10.307 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.651 -5.921 9.877 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.181 -6.059 8.573 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.884 -6.900 10.081 1.00 0.00 H new ATOM 0 HE ARG A 37 2.442 -4.043 9.730 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.350 -6.778 11.977 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.259 -5.745 13.407 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.325 -2.733 11.577 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.245 -3.468 13.181 1.00 0.00 H new ATOM 540 N PRO A 38 5.578 -7.629 5.374 1.00 0.00 N ATOM 541 CA PRO A 38 6.337 -8.253 4.295 1.00 0.00 C ATOM 542 C PRO A 38 6.968 -7.190 3.401 1.00 0.00 C ATOM 543 O PRO A 38 6.562 -7.004 2.250 1.00 0.00 O ATOM 544 CB PRO A 38 5.282 -9.062 3.515 1.00 0.00 C ATOM 545 CG PRO A 38 3.978 -8.826 4.211 1.00 0.00 C ATOM 546 CD PRO A 38 4.153 -7.582 5.031 1.00 0.00 C ATOM 0 HA PRO A 38 7.156 -8.873 4.660 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.233 -8.738 2.475 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.533 -10.123 3.507 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.170 -8.705 3.490 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.717 -9.674 4.844 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.900 -6.684 4.466 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.521 -7.588 5.919 1.00 0.00 H new ATOM 554 N ALA A 39 7.837 -6.387 3.999 1.00 0.00 N ATOM 555 CA ALA A 39 8.415 -5.233 3.329 1.00 0.00 C ATOM 556 C ALA A 39 9.318 -5.645 2.177 1.00 0.00 C ATOM 557 O ALA A 39 9.934 -6.716 2.200 1.00 0.00 O ATOM 558 CB ALA A 39 9.187 -4.380 4.324 1.00 0.00 C ATOM 0 H ALA A 39 8.159 -6.517 4.958 1.00 0.00 H new ATOM 0 HA ALA A 39 7.596 -4.647 2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.615 -3.519 3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.513 -4.036 5.108 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.987 -4.973 4.767 1.00 0.00 H new ATOM 564 N LEU A 40 9.427 -4.759 1.202 1.00 0.00 N ATOM 565 CA LEU A 40 10.285 -4.970 0.052 1.00 0.00 C ATOM 566 C LEU A 40 11.454 -3.999 0.102 1.00 0.00 C ATOM 567 O LEU A 40 11.327 -2.886 0.618 1.00 0.00 O ATOM 568 CB LEU A 40 9.493 -4.780 -1.246 1.00 0.00 C ATOM 569 CG LEU A 40 8.153 -5.515 -1.304 1.00 0.00 C ATOM 570 CD1 LEU A 40 6.999 -4.532 -1.165 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.033 -6.298 -2.602 1.00 0.00 C ATOM 0 H LEU A 40 8.922 -3.873 1.187 1.00 0.00 H new ATOM 0 HA LEU A 40 10.667 -5.991 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.312 -3.715 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.109 -5.114 -2.081 1.00 0.00 H new ATOM 0 HG LEU A 40 8.108 -6.217 -0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.053 -5.072 -1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.077 -4.013 -0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.040 -3.806 -1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.074 -6.815 -2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.099 -5.613 -3.447 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.840 -7.028 -2.663 1.00 0.00 H new ATOM 583 N TYR A 41 12.599 -4.432 -0.394 1.00 0.00 N ATOM 584 CA TYR A 41 13.795 -3.606 -0.369 1.00 0.00 C ATOM 585 C TYR A 41 13.945 -2.830 -1.669 1.00 0.00 C ATOM 586 O TYR A 41 14.822 -1.979 -1.796 1.00 0.00 O ATOM 587 CB TYR A 41 15.029 -4.468 -0.095 1.00 0.00 C ATOM 588 CG TYR A 41 15.035 -5.045 1.302 1.00 0.00 C ATOM 589 CD1 TYR A 41 14.695 -4.257 2.395 1.00 0.00 C ATOM 590 CD2 TYR A 41 15.353 -6.377 1.527 1.00 0.00 C ATOM 591 CE1 TYR A 41 14.675 -4.779 3.672 1.00 0.00 C ATOM 592 CE2 TYR A 41 15.340 -6.906 2.804 1.00 0.00 C ATOM 593 CZ TYR A 41 14.999 -6.102 3.872 1.00 0.00 C ATOM 594 OH TYR A 41 14.975 -6.626 5.145 1.00 0.00 O ATOM 0 H TYR A 41 12.727 -5.350 -0.819 1.00 0.00 H new ATOM 0 HA TYR A 41 13.699 -2.881 0.439 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.068 -5.281 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.927 -3.867 -0.240 1.00 0.00 H new ATOM 0 HD1 TYR A 41 14.442 -3.218 2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 41 15.615 -7.010 0.692 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.407 -4.153 4.510 1.00 0.00 H new ATOM 0 HE2 TYR A 41 15.595 -7.943 2.965 1.00 0.00 H new ATOM 0 HH TYR A 41 15.228 -7.572 5.114 1.00 0.00 H new ATOM 604 N GLU A 42 13.003 -3.035 -2.573 1.00 0.00 N ATOM 605 CA GLU A 42 12.929 -2.262 -3.801 1.00 0.00 C ATOM 606 C GLU A 42 11.474 -1.922 -4.091 1.00 0.00 C ATOM 607 O GLU A 42 10.571 -2.465 -3.454 1.00 0.00 O ATOM 608 CB GLU A 42 13.537 -3.036 -4.973 1.00 0.00 C ATOM 609 CG GLU A 42 14.734 -2.346 -5.609 1.00 0.00 C ATOM 610 CD GLU A 42 14.594 -0.835 -5.651 1.00 0.00 C ATOM 611 OE1 GLU A 42 13.602 -0.340 -6.223 1.00 0.00 O ATOM 612 OE2 GLU A 42 15.474 -0.136 -5.106 1.00 0.00 O ATOM 0 H GLU A 42 12.271 -3.739 -2.478 1.00 0.00 H new ATOM 0 HA GLU A 42 13.502 -1.343 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.841 -4.023 -4.626 1.00 0.00 H new ATOM 0 HB3 GLU A 42 12.771 -3.187 -5.733 1.00 0.00 H new ATOM 0 HG2 GLU A 42 15.634 -2.607 -5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 42 14.866 -2.722 -6.624 1.00 0.00 H new ATOM 619 N VAL A 43 11.245 -1.015 -5.024 1.00 0.00 N ATOM 620 CA VAL A 43 9.890 -0.606 -5.351 1.00 0.00 C ATOM 621 C VAL A 43 9.310 -1.482 -6.462 1.00 0.00 C ATOM 622 O VAL A 43 9.889 -1.614 -7.544 1.00 0.00 O ATOM 623 CB VAL A 43 9.816 0.894 -5.736 1.00 0.00 C ATOM 624 CG1 VAL A 43 10.613 1.196 -6.999 1.00 0.00 C ATOM 625 CG2 VAL A 43 8.369 1.339 -5.891 1.00 0.00 C ATOM 0 H VAL A 43 11.974 -0.550 -5.565 1.00 0.00 H new ATOM 0 HA VAL A 43 9.285 -0.741 -4.454 1.00 0.00 H new ATOM 0 HB VAL A 43 10.269 1.462 -4.923 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.535 2.258 -7.234 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.659 0.936 -6.840 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.216 0.611 -7.828 1.00 0.00 H new ATOM 0 HG21 VAL A 43 8.340 2.395 -6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.889 0.751 -6.673 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.840 1.191 -4.950 1.00 0.00 H new ATOM 635 N PRO A 44 8.207 -2.180 -6.166 1.00 0.00 N ATOM 636 CA PRO A 44 7.575 -3.101 -7.104 1.00 0.00 C ATOM 637 C PRO A 44 6.761 -2.358 -8.153 1.00 0.00 C ATOM 638 O PRO A 44 5.713 -1.788 -7.853 1.00 0.00 O ATOM 639 CB PRO A 44 6.654 -3.962 -6.226 1.00 0.00 C ATOM 640 CG PRO A 44 6.968 -3.582 -4.816 1.00 0.00 C ATOM 641 CD PRO A 44 7.529 -2.193 -4.869 1.00 0.00 C ATOM 0 HA PRO A 44 8.310 -3.688 -7.655 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.605 -3.775 -6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.833 -5.024 -6.394 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.072 -3.616 -4.196 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.686 -4.275 -4.377 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.747 -1.436 -4.811 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.219 -2.001 -4.047 1.00 0.00 H new ATOM 649 N ASP A 45 7.255 -2.352 -9.379 1.00 0.00 N ATOM 650 CA ASP A 45 6.576 -1.667 -10.470 1.00 0.00 C ATOM 651 C ASP A 45 5.914 -2.680 -11.395 1.00 0.00 C ATOM 652 O ASP A 45 5.439 -2.336 -12.478 1.00 0.00 O ATOM 653 CB ASP A 45 7.563 -0.799 -11.255 1.00 0.00 C ATOM 654 CG ASP A 45 6.908 0.419 -11.879 1.00 0.00 C ATOM 655 OD1 ASP A 45 5.970 0.976 -11.272 1.00 0.00 O ATOM 656 OD2 ASP A 45 7.337 0.832 -12.975 1.00 0.00 O ATOM 0 H ASP A 45 8.124 -2.814 -9.646 1.00 0.00 H new ATOM 0 HA ASP A 45 5.807 -1.020 -10.048 1.00 0.00 H new ATOM 0 HB2 ASP A 45 8.363 -0.475 -10.590 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.024 -1.400 -12.039 1.00 0.00 H new ATOM 661 N GLY A 46 5.905 -3.935 -10.963 1.00 0.00 N ATOM 662 CA GLY A 46 5.313 -4.992 -11.756 1.00 0.00 C ATOM 663 C GLY A 46 4.031 -5.517 -11.143 1.00 0.00 C ATOM 664 O GLY A 46 2.950 -4.987 -11.399 1.00 0.00 O ATOM 0 H GLY A 46 6.300 -4.239 -10.073 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.108 -4.620 -12.760 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.026 -5.810 -11.859 1.00 0.00 H new ATOM 668 N GLU A 47 4.150 -6.540 -10.312 1.00 0.00 N ATOM 669 CA GLU A 47 2.990 -7.129 -9.658 1.00 0.00 C ATOM 670 C GLU A 47 3.165 -7.118 -8.146 1.00 0.00 C ATOM 671 O GLU A 47 4.274 -7.308 -7.641 1.00 0.00 O ATOM 672 CB GLU A 47 2.771 -8.563 -10.145 1.00 0.00 C ATOM 673 CG GLU A 47 2.582 -8.676 -11.650 1.00 0.00 C ATOM 674 CD GLU A 47 3.827 -9.175 -12.354 1.00 0.00 C ATOM 675 OE1 GLU A 47 4.067 -10.402 -12.351 1.00 0.00 O ATOM 676 OE2 GLU A 47 4.570 -8.346 -12.914 1.00 0.00 O ATOM 0 H GLU A 47 5.038 -6.981 -10.074 1.00 0.00 H new ATOM 0 HA GLU A 47 2.116 -6.531 -9.915 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.625 -9.172 -9.848 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.895 -8.977 -9.646 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.754 -9.353 -11.859 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.306 -7.701 -12.053 1.00 0.00 H new ATOM 683 N TRP A 48 2.073 -6.875 -7.431 1.00 0.00 N ATOM 684 CA TRP A 48 2.104 -6.816 -5.978 1.00 0.00 C ATOM 685 C TRP A 48 0.720 -7.103 -5.396 1.00 0.00 C ATOM 686 O TRP A 48 -0.298 -6.923 -6.069 1.00 0.00 O ATOM 687 CB TRP A 48 2.598 -5.440 -5.520 1.00 0.00 C ATOM 688 CG TRP A 48 2.812 -5.344 -4.039 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.749 -6.005 -3.297 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.062 -4.545 -3.119 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.625 -5.666 -1.972 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.596 -4.770 -1.839 1.00 0.00 C ATOM 693 CE3 TRP A 48 0.988 -3.659 -3.256 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.091 -4.142 -0.703 1.00 0.00 C ATOM 695 CZ3 TRP A 48 0.490 -3.036 -2.129 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.041 -3.280 -0.866 1.00 0.00 C ATOM 0 H TRP A 48 1.152 -6.715 -7.838 1.00 0.00 H new ATOM 0 HA TRP A 48 2.792 -7.579 -5.614 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.534 -5.210 -6.030 1.00 0.00 H new ATOM 0 HB3 TRP A 48 1.875 -4.683 -5.824 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.480 -6.693 -3.694 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.204 -6.022 -1.211 1.00 0.00 H new ATOM 0 HE3 TRP A 48 0.556 -3.466 -4.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.514 -4.329 0.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.338 -2.349 -2.224 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.629 -2.778 -0.003 1.00 0.00 H new ATOM 707 N GLN A 49 0.698 -7.567 -4.154 1.00 0.00 N ATOM 708 CA GLN A 49 -0.538 -7.883 -3.458 1.00 0.00 C ATOM 709 C GLN A 49 -0.476 -7.357 -2.029 1.00 0.00 C ATOM 710 O GLN A 49 0.442 -7.704 -1.280 1.00 0.00 O ATOM 711 CB GLN A 49 -0.756 -9.396 -3.440 1.00 0.00 C ATOM 712 CG GLN A 49 -2.203 -9.807 -3.620 1.00 0.00 C ATOM 713 CD GLN A 49 -2.626 -9.808 -5.072 1.00 0.00 C ATOM 714 OE1 GLN A 49 -2.098 -10.568 -5.885 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.579 -8.962 -5.406 1.00 0.00 N ATOM 0 H GLN A 49 1.539 -7.735 -3.601 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.369 -7.409 -3.980 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.158 -9.849 -4.231 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.389 -9.795 -2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.350 -10.802 -3.201 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.844 -9.127 -3.058 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.989 -8.350 -4.700 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.907 -8.919 -6.371 1.00 0.00 H new ATOM 724 N CYS A 50 -1.444 -6.534 -1.649 1.00 0.00 N ATOM 725 CA CYS A 50 -1.488 -5.988 -0.302 1.00 0.00 C ATOM 726 C CYS A 50 -2.089 -7.007 0.663 1.00 0.00 C ATOM 727 O CYS A 50 -2.738 -7.967 0.239 1.00 0.00 O ATOM 728 CB CYS A 50 -2.291 -4.676 -0.271 1.00 0.00 C ATOM 729 SG CYS A 50 -4.102 -4.887 -0.172 1.00 0.00 S ATOM 0 H CYS A 50 -2.207 -6.231 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.468 -5.769 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.961 -4.085 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.055 -4.101 -1.166 1.00 0.00 H new ATOM 0 HG CYS A 50 -4.689 -3.833 -0.657 1.00 0.00 H new ATOM 734 N PRO A 51 -1.889 -6.819 1.976 1.00 0.00 N ATOM 735 CA PRO A 51 -2.447 -7.705 2.997 1.00 0.00 C ATOM 736 C PRO A 51 -3.955 -7.511 3.158 1.00 0.00 C ATOM 737 O PRO A 51 -4.579 -8.113 4.030 1.00 0.00 O ATOM 738 CB PRO A 51 -1.715 -7.296 4.286 1.00 0.00 C ATOM 739 CG PRO A 51 -0.625 -6.368 3.857 1.00 0.00 C ATOM 740 CD PRO A 51 -1.091 -5.743 2.576 1.00 0.00 C ATOM 0 HA PRO A 51 -2.312 -8.755 2.739 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -2.395 -6.806 4.983 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -1.308 -8.168 4.798 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.439 -5.608 4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 51 0.311 -6.907 3.710 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.685 -4.846 2.753 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.256 -5.451 1.938 1.00 0.00 H new ATOM 748 N ARG A 52 -4.524 -6.649 2.323 1.00 0.00 N ATOM 749 CA ARG A 52 -5.946 -6.343 2.377 1.00 0.00 C ATOM 750 C ARG A 52 -6.640 -6.766 1.077 1.00 0.00 C ATOM 751 O ARG A 52 -7.856 -6.606 0.929 1.00 0.00 O ATOM 752 CB ARG A 52 -6.134 -4.845 2.626 1.00 0.00 C ATOM 753 CG ARG A 52 -7.492 -4.462 3.191 1.00 0.00 C ATOM 754 CD ARG A 52 -7.778 -2.982 2.977 1.00 0.00 C ATOM 755 NE ARG A 52 -8.765 -2.749 1.920 1.00 0.00 N ATOM 756 CZ ARG A 52 -8.517 -2.882 0.615 1.00 0.00 C ATOM 757 NH1 ARG A 52 -7.290 -3.155 0.190 1.00 0.00 N ATOM 758 NH2 ARG A 52 -9.490 -2.706 -0.269 1.00 0.00 N ATOM 0 H ARG A 52 -4.016 -6.147 1.595 1.00 0.00 H new ATOM 0 HA ARG A 52 -6.401 -6.901 3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -5.360 -4.505 3.314 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.983 -4.312 1.687 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -8.269 -5.058 2.713 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -7.524 -4.691 4.256 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -8.139 -2.546 3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.850 -2.469 2.723 1.00 0.00 H new ATOM 0 HE ARG A 52 -9.704 -2.466 2.200 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.530 -3.264 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -7.107 -3.255 -0.808 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -10.430 -2.469 0.048 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -9.298 -2.808 -1.266 1.00 0.00 H new