USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 Single : A 8 MET CE :methyl -167:sc= -0.0334 (180deg=-0.341) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= -0.138 (180deg=-0.693) USER MOD Single : A 14 SER OG : rot 180:sc= 0.129 USER MOD Single : A 25 HIS : no HD1:sc= -0.811! C(o=-0.81!,f=-5.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N VAL A 2 6.231 7.299 -7.821 1.00 0.00 N ATOM 28 CA VAL A 2 7.406 6.801 -7.033 1.00 0.00 C ATOM 29 C VAL A 2 6.850 5.953 -5.867 1.00 0.00 C ATOM 30 O VAL A 2 6.102 6.452 -5.033 1.00 0.00 O ATOM 31 CB VAL A 2 8.305 7.981 -6.540 1.00 0.00 C ATOM 32 CG1 VAL A 2 7.750 8.711 -5.308 1.00 0.00 C ATOM 33 CG2 VAL A 2 9.699 7.453 -6.174 1.00 0.00 C ATOM 0 HA VAL A 2 8.056 6.186 -7.656 1.00 0.00 H new ATOM 0 HB VAL A 2 8.337 8.691 -7.366 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.428 9.516 -5.026 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.770 9.127 -5.542 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.657 8.008 -4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.322 8.279 -5.831 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.610 6.711 -5.380 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.156 6.994 -7.051 1.00 0.00 H new ATOM 43 N CYS A 3 7.047 4.644 -5.938 1.00 0.00 N ATOM 44 CA CYS A 3 6.546 3.740 -4.847 1.00 0.00 C ATOM 45 C CYS A 3 7.424 2.500 -4.591 1.00 0.00 C ATOM 46 O CYS A 3 7.252 1.508 -5.273 1.00 0.00 O ATOM 47 CB CYS A 3 5.165 3.152 -5.224 1.00 0.00 C ATOM 48 SG CYS A 3 4.475 1.926 -4.077 1.00 0.00 S ATOM 0 H CYS A 3 7.531 4.171 -6.702 1.00 0.00 H new ATOM 0 HA CYS A 3 6.534 4.380 -3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.455 3.975 -5.314 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.246 2.692 -6.209 1.00 0.00 H new ATOM 53 N PRO A 4 8.384 2.545 -3.689 1.00 0.00 N ATOM 54 CA PRO A 4 9.200 1.332 -3.439 1.00 0.00 C ATOM 55 C PRO A 4 8.261 0.203 -2.980 1.00 0.00 C ATOM 56 O PRO A 4 7.348 0.443 -2.215 1.00 0.00 O ATOM 57 CB PRO A 4 10.209 1.768 -2.350 1.00 0.00 C ATOM 58 CG PRO A 4 10.270 3.313 -2.434 1.00 0.00 C ATOM 59 CD PRO A 4 8.910 3.769 -3.025 1.00 0.00 C ATOM 0 HA PRO A 4 9.731 0.950 -4.310 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.885 1.442 -1.362 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.190 1.327 -2.525 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.432 3.750 -1.449 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.097 3.636 -3.066 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.234 4.124 -2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.036 4.587 -3.735 1.00 0.00 H new ATOM 67 N ARG A 5 8.521 -1.009 -3.408 1.00 0.00 N ATOM 68 CA ARG A 5 7.625 -2.161 -3.001 1.00 0.00 C ATOM 69 C ARG A 5 8.184 -2.802 -1.725 1.00 0.00 C ATOM 70 O ARG A 5 9.271 -3.338 -1.768 1.00 0.00 O ATOM 71 CB ARG A 5 7.547 -3.247 -4.109 1.00 0.00 C ATOM 72 CG ARG A 5 6.476 -4.290 -3.755 1.00 0.00 C ATOM 73 CD ARG A 5 6.290 -5.265 -4.925 1.00 0.00 C ATOM 74 NE ARG A 5 7.621 -5.793 -5.341 1.00 0.00 N ATOM 75 CZ ARG A 5 7.694 -6.715 -6.263 1.00 0.00 C ATOM 76 NH1 ARG A 5 6.757 -6.779 -7.171 1.00 0.00 N ATOM 77 NH2 ARG A 5 8.707 -7.538 -6.250 1.00 0.00 N ATOM 0 H ARG A 5 9.302 -1.258 -4.014 1.00 0.00 H new ATOM 0 HA ARG A 5 6.623 -1.766 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.311 -2.783 -5.067 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.516 -3.733 -4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.770 -4.836 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.532 -3.793 -3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.636 -6.086 -4.629 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.808 -4.759 -5.762 1.00 0.00 H new ATOM 0 HE ARG A 5 8.472 -5.435 -4.907 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.983 -6.115 -7.153 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.799 -7.493 -7.898 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.423 -7.454 -5.529 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.782 -8.265 -6.961 1.00 0.00 H new ATOM 91 N ILE A 6 7.471 -2.743 -0.614 1.00 0.00 N ATOM 92 CA ILE A 6 7.968 -3.354 0.656 1.00 0.00 C ATOM 93 C ILE A 6 6.834 -4.182 1.270 1.00 0.00 C ATOM 94 O ILE A 6 5.896 -3.633 1.811 1.00 0.00 O ATOM 95 CB ILE A 6 8.379 -2.215 1.632 1.00 0.00 C ATOM 96 CG1 ILE A 6 9.305 -1.184 0.948 1.00 0.00 C ATOM 97 CG2 ILE A 6 9.113 -2.822 2.847 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.691 -0.042 1.909 1.00 0.00 C ATOM 0 H ILE A 6 6.559 -2.292 -0.541 1.00 0.00 H new ATOM 0 HA ILE A 6 8.829 -3.994 0.466 1.00 0.00 H new ATOM 0 HB ILE A 6 7.471 -1.702 1.949 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.207 -1.683 0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.805 -0.770 0.072 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.402 -2.025 3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.452 -3.520 3.360 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.004 -3.350 2.507 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.342 0.663 1.393 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.790 0.473 2.242 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.214 -0.454 2.772 1.00 0.00 H new ATOM 110 N LEU A 7 6.925 -5.486 1.116 1.00 0.00 N ATOM 111 CA LEU A 7 5.887 -6.434 1.667 1.00 0.00 C ATOM 112 C LEU A 7 5.285 -5.935 3.002 1.00 0.00 C ATOM 113 O LEU A 7 5.904 -6.098 4.033 1.00 0.00 O ATOM 114 CB LEU A 7 6.590 -7.794 1.917 1.00 0.00 C ATOM 115 CG LEU A 7 5.643 -8.998 2.176 1.00 0.00 C ATOM 116 CD1 LEU A 7 4.854 -8.861 3.498 1.00 0.00 C ATOM 117 CD2 LEU A 7 4.684 -9.257 0.995 1.00 0.00 C ATOM 0 H LEU A 7 7.690 -5.945 0.622 1.00 0.00 H new ATOM 0 HA LEU A 7 5.070 -6.514 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.215 -8.024 1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.256 -7.687 2.773 1.00 0.00 H new ATOM 0 HG LEU A 7 6.295 -9.866 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.208 -9.730 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.552 -8.799 4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.245 -7.958 3.466 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.044 -10.108 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.067 -8.374 0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.263 -9.472 0.097 1.00 0.00 H new ATOM 129 N MET A 8 4.141 -5.273 2.973 1.00 0.00 N ATOM 130 CA MET A 8 3.498 -4.769 4.245 1.00 0.00 C ATOM 131 C MET A 8 1.962 -4.849 4.065 1.00 0.00 C ATOM 132 O MET A 8 1.473 -4.559 2.985 1.00 0.00 O ATOM 133 CB MET A 8 4.005 -3.319 4.569 1.00 0.00 C ATOM 134 CG MET A 8 3.013 -2.181 4.243 1.00 0.00 C ATOM 135 SD MET A 8 3.637 -0.487 4.370 1.00 0.00 S ATOM 136 CE MET A 8 4.080 -0.525 6.124 1.00 0.00 C ATOM 0 H MET A 8 3.623 -5.059 2.121 1.00 0.00 H new ATOM 0 HA MET A 8 3.776 -5.383 5.102 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.254 -3.268 5.629 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.928 -3.143 4.016 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.646 -2.332 3.228 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.156 -2.277 4.909 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.272 0.490 6.473 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.259 -0.956 6.697 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.975 -1.131 6.260 1.00 0.00 H new ATOM 146 N GLU A 9 1.207 -5.232 5.085 1.00 0.00 N ATOM 147 CA GLU A 9 -0.285 -5.318 4.926 1.00 0.00 C ATOM 148 C GLU A 9 -0.859 -3.894 4.919 1.00 0.00 C ATOM 149 O GLU A 9 -0.162 -2.970 5.287 1.00 0.00 O ATOM 150 CB GLU A 9 -0.888 -6.113 6.119 1.00 0.00 C ATOM 151 CG GLU A 9 -0.095 -7.411 6.382 1.00 0.00 C ATOM 152 CD GLU A 9 1.222 -7.113 7.107 1.00 0.00 C ATOM 153 OE1 GLU A 9 1.126 -6.659 8.235 1.00 0.00 O ATOM 154 OE2 GLU A 9 2.246 -7.348 6.487 1.00 0.00 O ATOM 0 H GLU A 9 1.560 -5.485 6.008 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.533 -5.826 3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.881 -5.491 7.014 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.929 -6.356 5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.697 -8.094 6.981 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.112 -7.913 5.437 1.00 0.00 H new ATOM 161 N CYS A 10 -2.089 -3.709 4.485 1.00 0.00 N ATOM 162 CA CYS A 10 -2.676 -2.332 4.467 1.00 0.00 C ATOM 163 C CYS A 10 -4.199 -2.366 4.658 1.00 0.00 C ATOM 164 O CYS A 10 -4.877 -3.100 3.964 1.00 0.00 O ATOM 165 CB CYS A 10 -2.380 -1.783 3.073 1.00 0.00 C ATOM 166 SG CYS A 10 -2.961 -2.783 1.680 1.00 0.00 S ATOM 0 H CYS A 10 -2.704 -4.448 4.146 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.255 -1.729 5.271 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.827 -0.792 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.302 -1.655 2.977 1.00 0.00 H new ATOM 171 N LYS A 11 -4.721 -1.581 5.585 1.00 0.00 N ATOM 172 CA LYS A 11 -6.204 -1.541 5.845 1.00 0.00 C ATOM 173 C LYS A 11 -6.821 -0.347 5.098 1.00 0.00 C ATOM 174 O LYS A 11 -8.027 -0.199 5.045 1.00 0.00 O ATOM 175 CB LYS A 11 -6.445 -1.490 7.380 1.00 0.00 C ATOM 176 CG LYS A 11 -6.490 -0.074 7.985 1.00 0.00 C ATOM 177 CD LYS A 11 -6.632 -0.165 9.515 1.00 0.00 C ATOM 178 CE LYS A 11 -5.371 -0.752 10.185 1.00 0.00 C ATOM 179 NZ LYS A 11 -5.260 -0.238 11.579 1.00 0.00 N ATOM 0 H LYS A 11 -4.172 -0.959 6.179 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.695 -2.438 5.468 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.386 -1.994 7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.656 -2.056 7.876 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.582 0.471 7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.327 0.484 7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.827 0.828 9.920 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.494 -0.785 9.762 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.424 -1.841 10.191 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.483 -0.479 9.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.410 -0.634 12.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.191 0.800 11.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.102 -0.520 12.121 1.00 0.00 H new ATOM 193 N LYS A 12 -5.972 0.480 4.536 1.00 0.00 N ATOM 194 CA LYS A 12 -6.449 1.674 3.771 1.00 0.00 C ATOM 195 C LYS A 12 -5.302 2.259 2.940 1.00 0.00 C ATOM 196 O LYS A 12 -4.147 2.032 3.241 1.00 0.00 O ATOM 197 CB LYS A 12 -7.001 2.737 4.734 1.00 0.00 C ATOM 198 CG LYS A 12 -5.951 3.142 5.779 1.00 0.00 C ATOM 199 CD LYS A 12 -6.603 3.967 6.896 1.00 0.00 C ATOM 200 CE LYS A 12 -5.530 4.345 7.916 1.00 0.00 C ATOM 201 NZ LYS A 12 -4.913 3.118 8.493 1.00 0.00 N ATOM 0 H LYS A 12 -4.958 0.377 4.576 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.249 1.363 3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.313 3.616 4.169 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.887 2.350 5.237 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.485 2.251 6.200 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.160 3.722 5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.064 4.864 6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.395 3.393 7.376 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.764 4.956 7.439 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.970 4.948 8.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.451 3.353 9.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.650 2.403 8.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.206 2.740 7.830 1.00 0.00 H new ATOM 215 N ASP A 13 -5.623 2.997 1.906 1.00 0.00 N ATOM 216 CA ASP A 13 -4.546 3.585 1.060 1.00 0.00 C ATOM 217 C ASP A 13 -3.548 4.426 1.861 1.00 0.00 C ATOM 218 O ASP A 13 -2.351 4.279 1.703 1.00 0.00 O ATOM 219 CB ASP A 13 -5.196 4.445 -0.027 1.00 0.00 C ATOM 220 CG ASP A 13 -6.107 3.569 -0.890 1.00 0.00 C ATOM 221 OD1 ASP A 13 -5.685 2.461 -1.175 1.00 0.00 O ATOM 222 OD2 ASP A 13 -7.176 4.058 -1.218 1.00 0.00 O ATOM 0 H ASP A 13 -6.576 3.215 1.615 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.978 2.764 0.624 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.772 5.251 0.427 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.429 4.911 -0.645 1.00 0.00 H new ATOM 227 N SER A 14 -4.043 5.264 2.731 1.00 0.00 N ATOM 228 CA SER A 14 -3.114 6.112 3.532 1.00 0.00 C ATOM 229 C SER A 14 -2.182 5.251 4.399 1.00 0.00 C ATOM 230 O SER A 14 -1.340 5.776 5.097 1.00 0.00 O ATOM 231 CB SER A 14 -3.975 7.056 4.396 1.00 0.00 C ATOM 232 OG SER A 14 -5.147 6.292 4.670 1.00 0.00 O ATOM 0 H SER A 14 -5.036 5.398 2.921 1.00 0.00 H new ATOM 0 HA SER A 14 -2.469 6.692 2.873 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.459 7.340 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.213 7.978 3.865 1.00 0.00 H new ATOM 0 HG SER A 14 -5.760 6.820 5.224 1.00 0.00 H new ATOM 238 N ASP A 15 -2.339 3.947 4.344 1.00 0.00 N ATOM 239 CA ASP A 15 -1.463 3.046 5.163 1.00 0.00 C ATOM 240 C ASP A 15 -0.142 2.744 4.448 1.00 0.00 C ATOM 241 O ASP A 15 0.573 1.839 4.843 1.00 0.00 O ATOM 242 CB ASP A 15 -2.187 1.708 5.412 1.00 0.00 C ATOM 243 CG ASP A 15 -1.403 0.874 6.430 1.00 0.00 C ATOM 244 OD1 ASP A 15 -1.586 1.144 7.605 1.00 0.00 O ATOM 245 OD2 ASP A 15 -0.671 0.014 5.973 1.00 0.00 O ATOM 0 H ASP A 15 -3.033 3.470 3.769 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.252 3.558 6.102 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.196 1.893 5.780 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.285 1.158 4.476 1.00 0.00 H new ATOM 250 N CYS A 16 0.156 3.488 3.410 1.00 0.00 N ATOM 251 CA CYS A 16 1.428 3.261 2.658 1.00 0.00 C ATOM 252 C CYS A 16 1.992 4.571 2.045 1.00 0.00 C ATOM 253 O CYS A 16 1.438 5.068 1.080 1.00 0.00 O ATOM 254 CB CYS A 16 1.061 2.313 1.513 1.00 0.00 C ATOM 255 SG CYS A 16 0.269 0.746 1.926 1.00 0.00 S ATOM 0 H CYS A 16 -0.428 4.243 3.052 1.00 0.00 H new ATOM 0 HA CYS A 16 2.191 2.866 3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.400 2.851 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.973 2.090 0.960 1.00 0.00 H new ATOM 260 N LEU A 17 3.032 5.116 2.639 1.00 0.00 N ATOM 261 CA LEU A 17 3.673 6.384 2.124 1.00 0.00 C ATOM 262 C LEU A 17 3.865 6.408 0.600 1.00 0.00 C ATOM 263 O LEU A 17 3.482 5.494 -0.119 1.00 0.00 O ATOM 264 CB LEU A 17 5.032 6.517 2.873 1.00 0.00 C ATOM 265 CG LEU A 17 6.182 5.671 2.275 1.00 0.00 C ATOM 266 CD1 LEU A 17 7.417 5.747 3.187 1.00 0.00 C ATOM 267 CD2 LEU A 17 5.792 4.195 2.133 1.00 0.00 C ATOM 0 H LEU A 17 3.474 4.732 3.474 1.00 0.00 H new ATOM 0 HA LEU A 17 3.015 7.231 2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.331 7.565 2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.888 6.227 3.914 1.00 0.00 H new ATOM 0 HG LEU A 17 6.398 6.079 1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.222 5.149 2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.742 6.784 3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.164 5.362 4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.627 3.637 1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.544 3.788 3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.927 4.109 1.475 1.00 0.00 H new ATOM 279 N ALA A 18 4.288 7.549 0.113 1.00 0.00 N ATOM 280 CA ALA A 18 4.530 7.680 -1.354 1.00 0.00 C ATOM 281 C ALA A 18 3.215 7.489 -2.142 1.00 0.00 C ATOM 282 O ALA A 18 2.158 7.553 -1.546 1.00 0.00 O ATOM 283 CB ALA A 18 5.646 6.673 -1.705 1.00 0.00 C ATOM 0 H ALA A 18 4.474 8.387 0.664 1.00 0.00 H new ATOM 0 HA ALA A 18 4.865 8.678 -1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.863 6.728 -2.772 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.545 6.915 -1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.319 5.664 -1.453 1.00 0.00 H new ATOM 289 N GLU A 19 3.253 7.300 -3.443 1.00 0.00 N ATOM 290 CA GLU A 19 1.977 7.119 -4.205 1.00 0.00 C ATOM 291 C GLU A 19 1.593 5.636 -4.164 1.00 0.00 C ATOM 292 O GLU A 19 0.910 5.159 -5.048 1.00 0.00 O ATOM 293 CB GLU A 19 2.267 7.546 -5.654 1.00 0.00 C ATOM 294 CG GLU A 19 2.273 9.074 -5.773 1.00 0.00 C ATOM 295 CD GLU A 19 3.399 9.663 -4.924 1.00 0.00 C ATOM 296 OE1 GLU A 19 3.157 9.824 -3.741 1.00 0.00 O ATOM 297 OE2 GLU A 19 4.436 9.923 -5.511 1.00 0.00 O ATOM 0 H GLU A 19 4.105 7.264 -4.003 1.00 0.00 H new ATOM 0 HA GLU A 19 1.161 7.707 -3.785 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.231 7.147 -5.971 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.514 7.126 -6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.403 9.365 -6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.313 9.476 -5.447 1.00 0.00 H new ATOM 304 N CYS A 20 2.016 4.940 -3.130 1.00 0.00 N ATOM 305 CA CYS A 20 1.669 3.485 -3.051 1.00 0.00 C ATOM 306 C CYS A 20 0.164 3.342 -2.757 1.00 0.00 C ATOM 307 O CYS A 20 -0.441 4.312 -2.338 1.00 0.00 O ATOM 308 CB CYS A 20 2.541 2.844 -1.958 1.00 0.00 C ATOM 309 SG CYS A 20 4.324 2.854 -2.283 1.00 0.00 S ATOM 0 H CYS A 20 2.572 5.307 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 20 1.867 2.973 -3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.357 3.364 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.220 1.812 -1.819 1.00 0.00 H new ATOM 314 N VAL A 21 -0.442 2.184 -2.955 1.00 0.00 N ATOM 315 CA VAL A 21 -1.908 2.037 -2.678 1.00 0.00 C ATOM 316 C VAL A 21 -2.174 0.636 -2.135 1.00 0.00 C ATOM 317 O VAL A 21 -1.342 -0.239 -2.265 1.00 0.00 O ATOM 318 CB VAL A 21 -2.717 2.258 -3.975 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.561 3.720 -4.412 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.267 1.332 -5.120 1.00 0.00 C ATOM 0 H VAL A 21 0.019 1.340 -3.296 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.215 2.781 -1.943 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.759 2.021 -3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.128 3.889 -5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.936 4.376 -3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.508 3.935 -4.593 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.869 1.531 -6.007 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.217 1.517 -5.346 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.396 0.292 -4.819 1.00 0.00 H new ATOM 330 N CYS A 22 -3.340 0.424 -1.574 1.00 0.00 N ATOM 331 CA CYS A 22 -3.671 -0.931 -1.008 1.00 0.00 C ATOM 332 C CYS A 22 -4.287 -1.815 -2.101 1.00 0.00 C ATOM 333 O CYS A 22 -4.835 -1.282 -3.045 1.00 0.00 O ATOM 334 CB CYS A 22 -4.652 -0.763 0.175 1.00 0.00 C ATOM 335 SG CYS A 22 -4.849 -2.168 1.299 1.00 0.00 S ATOM 0 H CYS A 22 -4.076 1.124 -1.482 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.762 -1.413 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.327 0.096 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.633 -0.518 -0.233 1.00 0.00 H new ATOM 340 N LEU A 23 -4.196 -3.129 -1.979 1.00 0.00 N ATOM 341 CA LEU A 23 -4.770 -4.049 -3.012 1.00 0.00 C ATOM 342 C LEU A 23 -5.795 -4.982 -2.354 1.00 0.00 C ATOM 343 O LEU A 23 -5.953 -4.984 -1.150 1.00 0.00 O ATOM 344 CB LEU A 23 -3.608 -4.883 -3.598 1.00 0.00 C ATOM 345 CG LEU A 23 -2.434 -4.007 -4.121 1.00 0.00 C ATOM 346 CD1 LEU A 23 -1.161 -4.870 -4.252 1.00 0.00 C ATOM 347 CD2 LEU A 23 -2.742 -3.397 -5.504 1.00 0.00 C ATOM 0 H LEU A 23 -3.742 -3.601 -1.197 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.267 -3.481 -3.799 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.234 -5.563 -2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.986 -5.499 -4.414 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.290 -3.199 -3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.340 -4.254 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.899 -5.282 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.344 -5.685 -4.953 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.896 -2.793 -5.832 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.917 -4.197 -6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.631 -2.770 -5.435 1.00 0.00 H new ATOM 359 N GLU A 24 -6.455 -5.772 -3.163 1.00 0.00 N ATOM 360 CA GLU A 24 -7.490 -6.715 -2.609 1.00 0.00 C ATOM 361 C GLU A 24 -6.871 -7.813 -1.731 1.00 0.00 C ATOM 362 O GLU A 24 -7.439 -8.161 -0.715 1.00 0.00 O ATOM 363 CB GLU A 24 -8.338 -7.365 -3.746 1.00 0.00 C ATOM 364 CG GLU A 24 -9.591 -8.009 -3.143 1.00 0.00 C ATOM 365 CD GLU A 24 -10.439 -8.614 -4.264 1.00 0.00 C ATOM 366 OE1 GLU A 24 -11.243 -7.868 -4.800 1.00 0.00 O ATOM 367 OE2 GLU A 24 -10.236 -9.789 -4.522 1.00 0.00 O ATOM 0 H GLU A 24 -6.328 -5.810 -4.174 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.144 -6.111 -1.981 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.621 -6.611 -4.480 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.747 -8.115 -4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.308 -8.782 -2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.169 -7.264 -2.596 1.00 0.00 H new ATOM 374 N HIS A 25 -5.735 -8.347 -2.105 1.00 0.00 N ATOM 375 CA HIS A 25 -5.119 -9.418 -1.261 1.00 0.00 C ATOM 376 C HIS A 25 -4.721 -8.858 0.098 1.00 0.00 C ATOM 377 O HIS A 25 -4.266 -9.580 0.963 1.00 0.00 O ATOM 378 CB HIS A 25 -3.881 -9.967 -1.976 1.00 0.00 C ATOM 379 CG HIS A 25 -4.366 -10.359 -3.371 1.00 0.00 C ATOM 380 ND1 HIS A 25 -4.904 -9.512 -4.170 1.00 0.00 N ATOM 381 CD2 HIS A 25 -4.541 -11.584 -3.987 1.00 0.00 C ATOM 382 CE1 HIS A 25 -5.394 -10.122 -5.193 1.00 0.00 C ATOM 383 NE2 HIS A 25 -5.199 -11.419 -5.128 1.00 0.00 N ATOM 0 H HIS A 25 -5.214 -8.093 -2.944 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.844 -10.217 -1.108 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -3.092 -9.217 -2.030 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.469 -10.826 -1.446 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.195 -12.531 -3.599 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.904 -9.627 -6.006 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.486 -12.133 -5.798 1.00 0.00 H new ATOM 391 N GLY A 26 -4.921 -7.574 0.259 1.00 0.00 N ATOM 392 CA GLY A 26 -4.577 -6.900 1.546 1.00 0.00 C ATOM 393 C GLY A 26 -3.140 -6.371 1.530 1.00 0.00 C ATOM 394 O GLY A 26 -2.799 -5.489 2.292 1.00 0.00 O ATOM 0 H GLY A 26 -5.312 -6.959 -0.454 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.268 -6.076 1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.699 -7.602 2.371 1.00 0.00 H new ATOM 398 N TYR A 27 -2.313 -6.934 0.683 1.00 0.00 N ATOM 399 CA TYR A 27 -0.888 -6.459 0.611 1.00 0.00 C ATOM 400 C TYR A 27 -0.866 -5.100 -0.106 1.00 0.00 C ATOM 401 O TYR A 27 -1.796 -4.788 -0.832 1.00 0.00 O ATOM 402 CB TYR A 27 -0.026 -7.474 -0.187 1.00 0.00 C ATOM 403 CG TYR A 27 0.211 -8.748 0.672 1.00 0.00 C ATOM 404 CD1 TYR A 27 0.817 -8.683 1.953 1.00 0.00 C ATOM 405 CD2 TYR A 27 -0.295 -9.995 0.249 1.00 0.00 C ATOM 406 CE1 TYR A 27 0.882 -9.821 2.770 1.00 0.00 C ATOM 407 CE2 TYR A 27 -0.225 -11.124 1.072 1.00 0.00 C ATOM 408 CZ TYR A 27 0.363 -11.044 2.336 1.00 0.00 C ATOM 409 OH TYR A 27 0.407 -12.152 3.159 1.00 0.00 O ATOM 0 H TYR A 27 -2.555 -7.692 0.045 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.480 -6.367 1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.527 -7.739 -1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.929 -7.022 -0.457 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.232 -7.749 2.302 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.745 -10.080 -0.729 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.339 -9.752 3.746 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.629 -12.064 0.727 1.00 0.00 H new ATOM 0 HH TYR A 27 0.002 -12.917 2.700 1.00 0.00 H new ATOM 419 N CYS A 28 0.160 -4.300 0.133 1.00 0.00 N ATOM 420 CA CYS A 28 0.269 -2.943 -0.528 1.00 0.00 C ATOM 421 C CYS A 28 1.192 -3.053 -1.753 1.00 0.00 C ATOM 422 O CYS A 28 1.909 -4.028 -1.876 1.00 0.00 O ATOM 423 CB CYS A 28 0.780 -1.851 0.455 1.00 0.00 C ATOM 424 SG CYS A 28 0.154 -0.183 0.139 1.00 0.00 S ATOM 0 H CYS A 28 0.931 -4.529 0.761 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.727 -2.633 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.505 -2.140 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.869 -1.828 0.414 1.00 0.00 H new ATOM 429 N GLY A 29 1.172 -2.077 -2.634 1.00 0.00 N ATOM 430 CA GLY A 29 2.074 -2.187 -3.831 1.00 0.00 C ATOM 431 C GLY A 29 1.912 -0.960 -4.731 1.00 0.00 C ATOM 432 O GLY A 29 1.927 -1.165 -5.934 1.00 0.00 O ATOM 433 OXT GLY A 29 1.782 0.113 -4.166 1.00 0.00 O ATOM 0 H GLY A 29 0.594 -1.238 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.111 -2.275 -3.507 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.838 -3.092 -4.391 1.00 0.00 H new