USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 3 GLN : amide:sc= -0.358 K(o=-0.36,f=-1) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= 0.839 (180deg=0.589) USER MOD Single : A 19 MET CE :methyl -136:sc= -0.174 (180deg=-2.33!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.643 4.060 0.087 1.00 0.00 N ATOM 23 CA CYS A 2 -7.329 3.931 -0.462 1.00 0.00 C ATOM 24 C CYS A 2 -6.279 4.252 0.560 1.00 0.00 C ATOM 25 O CYS A 2 -6.485 5.065 1.456 1.00 0.00 O ATOM 26 CB CYS A 2 -7.142 4.766 -1.719 1.00 0.00 C ATOM 27 SG CYS A 2 -7.714 3.937 -3.228 1.00 0.00 S ATOM 0 HA CYS A 2 -7.212 2.887 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.680 5.707 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.086 5.014 -1.828 1.00 0.00 H new ATOM 32 N GLN A 3 -5.157 3.630 0.405 1.00 0.00 N ATOM 33 CA GLN A 3 -4.074 3.764 1.320 1.00 0.00 C ATOM 34 C GLN A 3 -3.242 4.960 0.918 1.00 0.00 C ATOM 35 O GLN A 3 -2.550 4.925 -0.101 1.00 0.00 O ATOM 36 CB GLN A 3 -3.210 2.481 1.301 1.00 0.00 C ATOM 37 CG GLN A 3 -3.812 1.223 1.981 1.00 0.00 C ATOM 38 CD GLN A 3 -5.177 0.818 1.480 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.309 0.064 0.526 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.195 1.292 2.138 1.00 0.00 N ATOM 0 H GLN A 3 -4.965 3.003 -0.376 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.456 3.909 2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.991 2.234 0.262 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.258 2.705 1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.126 0.388 1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.874 1.403 3.054 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.044 1.919 2.929 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.144 1.037 1.863 1.00 0.00 H new ATOM 49 N LYS A 4 -3.381 6.042 1.656 1.00 0.00 N ATOM 50 CA LYS A 4 -2.624 7.239 1.375 1.00 0.00 C ATOM 51 C LYS A 4 -1.420 7.277 2.261 1.00 0.00 C ATOM 52 O LYS A 4 -1.518 7.543 3.462 1.00 0.00 O ATOM 53 CB LYS A 4 -3.478 8.472 1.582 1.00 0.00 C ATOM 54 CG LYS A 4 -4.644 8.556 0.631 1.00 0.00 C ATOM 55 CD LYS A 4 -5.372 9.869 0.764 1.00 0.00 C ATOM 56 CE LYS A 4 -5.970 10.063 2.153 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.795 11.285 2.230 1.00 0.00 N ATOM 0 H LYS A 4 -4.012 6.115 2.454 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.305 7.227 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.852 8.479 2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.857 9.360 1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.289 8.438 -0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.334 7.735 0.826 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.683 10.687 0.550 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.166 9.918 0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.579 9.197 2.411 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.168 10.119 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.184 11.382 3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.208 12.115 2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.575 11.221 1.545 1.00 0.00 H new ATOM 71 N TRP A 5 -0.290 7.107 1.638 1.00 0.00 N ATOM 72 CA TRP A 5 0.982 6.885 2.313 1.00 0.00 C ATOM 73 C TRP A 5 0.785 5.712 3.312 1.00 0.00 C ATOM 74 O TRP A 5 0.010 4.790 3.021 1.00 0.00 O ATOM 75 CB TRP A 5 1.478 8.160 3.007 1.00 0.00 C ATOM 76 CG TRP A 5 2.984 8.318 2.972 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.938 7.439 3.424 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.701 9.443 2.461 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.189 7.958 3.214 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.072 9.184 2.633 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.316 10.646 1.875 1.00 0.00 C ATOM 82 CZ2 TRP A 5 6.053 10.085 2.240 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.290 11.537 1.489 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.642 11.253 1.674 1.00 0.00 C ATOM 0 H TRP A 5 -0.212 7.117 0.621 1.00 0.00 H new ATOM 0 HA TRP A 5 1.755 6.624 1.590 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.018 9.026 2.531 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.145 8.153 4.045 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.733 6.481 3.878 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.068 7.499 3.455 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.271 10.875 1.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.102 9.867 2.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.002 12.473 1.034 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.381 11.976 1.361 1.00 0.00 H new ATOM 95 N MET A 6 1.454 5.754 4.465 1.00 0.00 N ATOM 96 CA MET A 6 1.398 4.655 5.443 1.00 0.00 C ATOM 97 C MET A 6 -0.006 4.337 5.961 1.00 0.00 C ATOM 98 O MET A 6 -0.578 5.071 6.780 1.00 0.00 O ATOM 99 CB MET A 6 2.392 4.847 6.604 1.00 0.00 C ATOM 100 CG MET A 6 2.269 6.149 7.375 1.00 0.00 C ATOM 101 SD MET A 6 3.374 6.185 8.800 1.00 0.00 S ATOM 102 CE MET A 6 3.131 7.865 9.374 1.00 0.00 C ATOM 0 H MET A 6 2.043 6.537 4.749 1.00 0.00 H new ATOM 0 HA MET A 6 1.708 3.777 4.876 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.268 4.020 7.303 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.404 4.778 6.205 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.498 6.986 6.715 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.240 6.279 7.709 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.749 8.042 10.254 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.413 8.563 8.586 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.082 8.013 9.632 1.00 0.00 H new ATOM 112 N TRP A 7 -0.538 3.244 5.457 1.00 0.00 N ATOM 113 CA TRP A 7 -1.844 2.667 5.862 1.00 0.00 C ATOM 114 C TRP A 7 -1.683 1.165 5.933 1.00 0.00 C ATOM 115 O TRP A 7 -0.602 0.662 5.709 1.00 0.00 O ATOM 116 CB TRP A 7 -2.953 2.963 4.842 1.00 0.00 C ATOM 117 CG TRP A 7 -3.599 4.313 4.887 1.00 0.00 C ATOM 118 CD1 TRP A 7 -3.000 5.513 4.927 1.00 0.00 C ATOM 119 CD2 TRP A 7 -5.003 4.574 4.827 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.937 6.519 4.912 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.171 5.966 4.851 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.132 3.763 4.760 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.415 6.565 4.809 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.375 4.358 4.716 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.504 5.750 4.740 1.00 0.00 C ATOM 0 H TRP A 7 -0.074 2.700 4.729 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.128 3.109 6.817 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.537 2.824 3.844 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.734 2.213 4.969 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.932 5.667 4.966 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.735 7.518 4.942 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.036 2.687 4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.520 7.640 4.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.260 3.741 4.662 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.490 6.189 4.703 1.00 0.00 H new ATOM 136 N THR A 8 -2.730 0.450 6.211 1.00 0.00 N ATOM 137 CA THR A 8 -2.648 -0.970 6.273 1.00 0.00 C ATOM 138 C THR A 8 -3.224 -1.616 5.005 1.00 0.00 C ATOM 139 O THR A 8 -4.207 -1.123 4.435 1.00 0.00 O ATOM 140 CB THR A 8 -3.385 -1.483 7.518 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.740 -0.974 7.551 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.656 -1.076 8.783 1.00 0.00 C ATOM 0 H THR A 8 -3.656 0.834 6.399 1.00 0.00 H new ATOM 0 HA THR A 8 -1.597 -1.249 6.340 1.00 0.00 H new ATOM 0 HB THR A 8 -3.414 -2.571 7.465 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.197 -1.311 8.350 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.197 -1.451 9.652 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.650 -1.495 8.774 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.596 0.011 8.835 1.00 0.00 H new ATOM 150 N CYS A 9 -2.615 -2.684 4.559 1.00 0.00 N ATOM 151 CA CYS A 9 -3.105 -3.418 3.414 1.00 0.00 C ATOM 152 C CYS A 9 -3.612 -4.762 3.875 1.00 0.00 C ATOM 153 O CYS A 9 -3.305 -5.195 4.992 1.00 0.00 O ATOM 154 CB CYS A 9 -2.014 -3.583 2.351 1.00 0.00 C ATOM 155 SG CYS A 9 -0.452 -4.306 2.962 1.00 0.00 S ATOM 0 H CYS A 9 -1.768 -3.071 4.975 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.920 -2.859 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.400 -4.212 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.800 -2.607 1.915 1.00 0.00 H new ATOM 160 N ASP A 10 -4.374 -5.416 3.047 1.00 0.00 N ATOM 161 CA ASP A 10 -4.969 -6.697 3.376 1.00 0.00 C ATOM 162 C ASP A 10 -4.921 -7.550 2.135 1.00 0.00 C ATOM 163 O ASP A 10 -4.177 -7.247 1.202 1.00 0.00 O ATOM 164 CB ASP A 10 -6.448 -6.524 3.781 1.00 0.00 C ATOM 165 CG ASP A 10 -6.687 -5.631 4.973 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.469 -6.064 6.114 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.175 -4.501 4.789 1.00 0.00 O ATOM 0 H ASP A 10 -4.608 -5.079 2.113 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.425 -7.149 4.206 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.997 -6.121 2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.867 -7.507 3.994 1.00 0.00 H new ATOM 172 N SER A 11 -5.684 -8.614 2.108 1.00 0.00 N ATOM 173 CA SER A 11 -5.811 -9.389 0.900 1.00 0.00 C ATOM 174 C SER A 11 -6.664 -8.581 -0.086 1.00 0.00 C ATOM 175 O SER A 11 -6.306 -8.391 -1.258 1.00 0.00 O ATOM 176 CB SER A 11 -6.471 -10.729 1.219 1.00 0.00 C ATOM 177 OG SER A 11 -5.789 -11.384 2.290 1.00 0.00 O ATOM 0 H SER A 11 -6.222 -8.961 2.902 1.00 0.00 H new ATOM 0 HA SER A 11 -4.834 -9.592 0.461 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.515 -10.571 1.489 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.463 -11.364 0.333 1.00 0.00 H new ATOM 0 HG SER A 11 -6.227 -12.240 2.482 1.00 0.00 H new ATOM 183 N GLU A 12 -7.758 -8.059 0.438 1.00 0.00 N ATOM 184 CA GLU A 12 -8.686 -7.247 -0.316 1.00 0.00 C ATOM 185 C GLU A 12 -8.080 -5.875 -0.552 1.00 0.00 C ATOM 186 O GLU A 12 -8.042 -5.388 -1.678 1.00 0.00 O ATOM 187 CB GLU A 12 -10.030 -7.110 0.433 1.00 0.00 C ATOM 188 CG GLU A 12 -10.846 -8.406 0.595 1.00 0.00 C ATOM 189 CD GLU A 12 -10.124 -9.509 1.345 1.00 0.00 C ATOM 190 OE1 GLU A 12 -9.758 -9.311 2.525 1.00 0.00 O ATOM 191 OE2 GLU A 12 -9.919 -10.600 0.773 1.00 0.00 O ATOM 0 H GLU A 12 -8.027 -8.191 1.413 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.878 -7.731 -1.273 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.831 -6.703 1.424 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.645 -6.380 -0.094 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -11.774 -8.174 1.118 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -11.121 -8.774 -0.393 1.00 0.00 H new ATOM 198 N ARG A 13 -7.583 -5.274 0.514 1.00 0.00 N ATOM 199 CA ARG A 13 -6.963 -3.966 0.425 1.00 0.00 C ATOM 200 C ARG A 13 -5.602 -4.011 -0.154 1.00 0.00 C ATOM 201 O ARG A 13 -4.686 -4.592 0.411 1.00 0.00 O ATOM 202 CB ARG A 13 -6.896 -3.236 1.749 1.00 0.00 C ATOM 203 CG ARG A 13 -8.025 -2.286 1.979 1.00 0.00 C ATOM 204 CD ARG A 13 -9.359 -2.992 2.140 1.00 0.00 C ATOM 205 NE ARG A 13 -9.368 -3.959 3.257 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.426 -4.714 3.590 1.00 0.00 C ATOM 207 NH1 ARG A 13 -11.573 -4.577 2.937 1.00 0.00 N ATOM 208 NH2 ARG A 13 -10.337 -5.584 4.590 1.00 0.00 N ATOM 0 H ARG A 13 -7.597 -5.672 1.453 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.622 -3.413 -0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.882 -3.969 2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.956 -2.686 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.821 -1.695 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.085 -1.590 1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.140 -2.249 2.303 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.603 -3.512 1.214 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.517 -4.059 3.810 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.651 -3.897 2.181 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.376 -5.152 3.191 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.463 -5.679 5.107 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.143 -6.157 4.841 1.00 0.00 H new ATOM 222 N LYS A 14 -5.469 -3.374 -1.237 1.00 0.00 N ATOM 223 CA LYS A 14 -4.209 -3.239 -1.887 1.00 0.00 C ATOM 224 C LYS A 14 -3.885 -1.785 -1.950 1.00 0.00 C ATOM 225 O LYS A 14 -4.779 -0.955 -2.158 1.00 0.00 O ATOM 226 CB LYS A 14 -4.178 -3.917 -3.256 1.00 0.00 C ATOM 227 CG LYS A 14 -4.263 -5.436 -3.170 1.00 0.00 C ATOM 228 CD LYS A 14 -4.108 -6.084 -4.530 1.00 0.00 C ATOM 229 CE LYS A 14 -4.099 -7.608 -4.436 1.00 0.00 C ATOM 230 NZ LYS A 14 -5.378 -8.164 -3.928 1.00 0.00 N ATOM 0 H LYS A 14 -6.240 -2.915 -1.722 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.440 -3.758 -1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.007 -3.546 -3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.259 -3.639 -3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.487 -5.806 -2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.221 -5.723 -2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.923 -5.765 -5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.181 -5.743 -4.991 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.893 -8.026 -5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.287 -7.922 -3.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.459 -9.162 -4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.399 -8.094 -2.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.173 -7.626 -4.327 1.00 0.00 H new ATOM 244 N CYS A 15 -2.649 -1.469 -1.755 1.00 0.00 N ATOM 245 CA CYS A 15 -2.232 -0.113 -1.585 1.00 0.00 C ATOM 246 C CYS A 15 -2.345 0.678 -2.878 1.00 0.00 C ATOM 247 O CYS A 15 -1.602 0.437 -3.848 1.00 0.00 O ATOM 248 CB CYS A 15 -0.821 -0.088 -1.066 1.00 0.00 C ATOM 249 SG CYS A 15 -0.495 -1.360 0.214 1.00 0.00 S ATOM 0 H CYS A 15 -1.891 -2.149 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.894 0.364 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.133 -0.236 -1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.612 0.898 -0.650 1.00 0.00 H new ATOM 254 N CYS A 16 -3.273 1.611 -2.878 1.00 0.00 N ATOM 255 CA CYS A 16 -3.547 2.467 -4.028 1.00 0.00 C ATOM 256 C CYS A 16 -2.339 3.329 -4.369 1.00 0.00 C ATOM 257 O CYS A 16 -1.403 3.436 -3.567 1.00 0.00 O ATOM 258 CB CYS A 16 -4.765 3.363 -3.764 1.00 0.00 C ATOM 259 SG CYS A 16 -6.330 2.465 -3.473 1.00 0.00 S ATOM 0 H CYS A 16 -3.869 1.804 -2.073 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.763 1.818 -4.876 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.556 3.990 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.899 4.030 -4.615 1.00 0.00 H new ATOM 264 N GLU A 17 -2.353 3.897 -5.578 1.00 0.00 N ATOM 265 CA GLU A 17 -1.313 4.780 -6.086 1.00 0.00 C ATOM 266 C GLU A 17 -0.009 3.988 -6.340 1.00 0.00 C ATOM 267 O GLU A 17 1.077 4.552 -6.496 1.00 0.00 O ATOM 268 CB GLU A 17 -1.114 5.972 -5.123 1.00 0.00 C ATOM 269 CG GLU A 17 -0.300 7.116 -5.678 1.00 0.00 C ATOM 270 CD GLU A 17 -0.906 7.689 -6.931 1.00 0.00 C ATOM 271 OE1 GLU A 17 -1.945 8.364 -6.849 1.00 0.00 O ATOM 272 OE2 GLU A 17 -0.356 7.465 -8.032 1.00 0.00 O ATOM 0 H GLU A 17 -3.111 3.748 -6.244 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.619 5.193 -7.047 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.094 6.351 -4.832 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.631 5.609 -4.216 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.217 7.900 -4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.712 6.770 -5.891 1.00 0.00 H new ATOM 279 N GLY A 18 -0.149 2.674 -6.433 1.00 0.00 N ATOM 280 CA GLY A 18 0.986 1.820 -6.692 1.00 0.00 C ATOM 281 C GLY A 18 1.961 1.796 -5.536 1.00 0.00 C ATOM 282 O GLY A 18 3.176 1.922 -5.730 1.00 0.00 O ATOM 0 H GLY A 18 -1.037 2.183 -6.332 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.638 0.807 -6.892 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.499 2.164 -7.590 1.00 0.00 H new ATOM 286 N MET A 19 1.439 1.665 -4.337 1.00 0.00 N ATOM 287 CA MET A 19 2.273 1.622 -3.147 1.00 0.00 C ATOM 288 C MET A 19 2.550 0.182 -2.744 1.00 0.00 C ATOM 289 O MET A 19 1.871 -0.743 -3.218 1.00 0.00 O ATOM 290 CB MET A 19 1.664 2.425 -1.989 1.00 0.00 C ATOM 291 CG MET A 19 1.488 3.901 -2.303 1.00 0.00 C ATOM 292 SD MET A 19 0.957 4.880 -0.883 1.00 0.00 S ATOM 293 CE MET A 19 0.778 6.489 -1.655 1.00 0.00 C ATOM 0 H MET A 19 0.438 1.586 -4.155 1.00 0.00 H new ATOM 0 HA MET A 19 3.224 2.097 -3.389 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.695 1.998 -1.731 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.301 2.322 -1.111 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.431 4.300 -2.677 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.756 4.009 -3.103 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.215 7.252 -1.011 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.289 6.490 -2.618 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.280 6.704 -1.806 1.00 0.00 H new ATOM 303 N VAL A 20 3.562 -0.017 -1.930 1.00 0.00 N ATOM 304 CA VAL A 20 3.974 -1.354 -1.499 1.00 0.00 C ATOM 305 C VAL A 20 3.135 -1.811 -0.316 1.00 0.00 C ATOM 306 O VAL A 20 2.946 -1.053 0.630 1.00 0.00 O ATOM 307 CB VAL A 20 5.473 -1.369 -1.064 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.934 -2.770 -0.673 1.00 0.00 C ATOM 309 CG2 VAL A 20 6.359 -0.813 -2.154 1.00 0.00 C ATOM 0 H VAL A 20 4.129 0.737 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 20 3.833 -2.025 -2.347 1.00 0.00 H new ATOM 0 HB VAL A 20 5.558 -0.730 -0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.982 -2.739 -0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.332 -3.132 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.817 -3.442 -1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.398 -0.835 -1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.251 -1.417 -3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.068 0.215 -2.370 1.00 0.00 H new ATOM 319 N CYS A 21 2.625 -3.022 -0.386 1.00 0.00 N ATOM 320 CA CYS A 21 1.900 -3.617 0.718 1.00 0.00 C ATOM 321 C CYS A 21 2.900 -4.202 1.691 1.00 0.00 C ATOM 322 O CYS A 21 3.763 -4.995 1.307 1.00 0.00 O ATOM 323 CB CYS A 21 0.925 -4.700 0.219 1.00 0.00 C ATOM 324 SG CYS A 21 0.060 -5.661 1.537 1.00 0.00 S ATOM 0 H CYS A 21 2.701 -3.621 -1.208 1.00 0.00 H new ATOM 0 HA CYS A 21 1.305 -2.852 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.174 -4.225 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.476 -5.397 -0.412 1.00 0.00 H new ATOM 329 N ARG A 22 2.800 -3.804 2.925 1.00 0.00 N ATOM 330 CA ARG A 22 3.706 -4.224 3.959 1.00 0.00 C ATOM 331 C ARG A 22 2.941 -4.026 5.269 1.00 0.00 C ATOM 332 O ARG A 22 1.705 -4.100 5.259 1.00 0.00 O ATOM 333 CB ARG A 22 4.961 -3.328 3.892 1.00 0.00 C ATOM 334 CG ARG A 22 6.240 -3.963 4.430 1.00 0.00 C ATOM 335 CD ARG A 22 6.670 -5.151 3.580 1.00 0.00 C ATOM 336 NE ARG A 22 7.936 -5.738 4.035 1.00 0.00 N ATOM 337 CZ ARG A 22 8.550 -6.778 3.451 1.00 0.00 C ATOM 338 NH1 ARG A 22 7.987 -7.394 2.413 1.00 0.00 N ATOM 339 NH2 ARG A 22 9.716 -7.201 3.917 1.00 0.00 N ATOM 0 H ARG A 22 2.073 -3.166 3.250 1.00 0.00 H new ATOM 0 HA ARG A 22 4.034 -5.259 3.862 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.126 -3.038 2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.765 -2.413 4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.037 -3.220 4.449 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.082 -4.288 5.459 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.890 -5.912 3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.773 -4.833 2.542 1.00 0.00 H new ATOM 0 HE ARG A 22 8.381 -5.325 4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.085 -7.075 2.059 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.458 -8.184 1.972 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.144 -6.736 4.718 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.185 -7.992 3.475 1.00 0.00 H new ATOM 353 N LEU A 23 3.629 -3.790 6.374 1.00 0.00 N ATOM 354 CA LEU A 23 2.956 -3.478 7.643 1.00 0.00 C ATOM 355 C LEU A 23 2.205 -2.162 7.457 1.00 0.00 C ATOM 356 O LEU A 23 1.094 -1.963 7.977 1.00 0.00 O ATOM 357 CB LEU A 23 3.972 -3.351 8.788 1.00 0.00 C ATOM 358 CG LEU A 23 4.880 -4.563 9.031 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.868 -4.270 10.147 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.056 -5.800 9.365 1.00 0.00 C ATOM 0 H LEU A 23 4.647 -3.806 6.428 1.00 0.00 H new ATOM 0 HA LEU A 23 2.268 -4.281 7.906 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.604 -2.485 8.590 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.426 -3.143 9.708 1.00 0.00 H new ATOM 0 HG LEU A 23 5.436 -4.760 8.114 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.505 -5.140 10.307 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.485 -3.415 9.872 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.324 -4.045 11.064 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.722 -6.646 9.533 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.470 -5.615 10.265 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.385 -6.025 8.536 1.00 0.00 H new ATOM 372 N TRP A 24 2.824 -1.297 6.692 1.00 0.00 N ATOM 373 CA TRP A 24 2.263 -0.063 6.246 1.00 0.00 C ATOM 374 C TRP A 24 2.501 0.071 4.763 1.00 0.00 C ATOM 375 O TRP A 24 3.608 -0.182 4.282 1.00 0.00 O ATOM 376 CB TRP A 24 2.883 1.151 6.946 1.00 0.00 C ATOM 377 CG TRP A 24 2.474 1.340 8.364 1.00 0.00 C ATOM 378 CD1 TRP A 24 1.312 1.898 8.809 1.00 0.00 C ATOM 379 CD2 TRP A 24 3.236 1.010 9.516 1.00 0.00 C ATOM 380 NE1 TRP A 24 1.297 1.911 10.186 1.00 0.00 N ATOM 381 CE2 TRP A 24 2.479 1.374 10.642 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.486 0.433 9.700 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.939 1.176 11.937 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.947 0.237 10.984 1.00 0.00 C ATOM 385 CH2 TRP A 24 4.172 0.608 12.088 1.00 0.00 C ATOM 0 H TRP A 24 3.774 -1.448 6.353 1.00 0.00 H new ATOM 0 HA TRP A 24 1.200 -0.081 6.484 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.968 1.058 6.907 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.619 2.048 6.386 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.522 2.274 8.176 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.537 2.260 10.770 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.087 0.143 8.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.344 1.460 12.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.918 -0.208 11.140 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.558 0.441 13.083 1.00 0.00 H new ATOM 396 N CYS A 25 1.470 0.409 4.044 1.00 0.00 N ATOM 397 CA CYS A 25 1.588 0.717 2.642 1.00 0.00 C ATOM 398 C CYS A 25 2.343 1.988 2.518 1.00 0.00 C ATOM 399 O CYS A 25 2.000 2.937 3.187 1.00 0.00 O ATOM 400 CB CYS A 25 0.225 0.946 2.015 1.00 0.00 C ATOM 401 SG CYS A 25 -0.872 -0.483 2.005 1.00 0.00 S ATOM 0 H CYS A 25 0.521 0.480 4.411 1.00 0.00 H new ATOM 0 HA CYS A 25 2.082 -0.116 2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.269 1.758 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.368 1.280 0.987 1.00 0.00 H new ATOM 406 N LYS A 26 3.383 2.000 1.721 1.00 0.00 N ATOM 407 CA LYS A 26 4.146 3.204 1.465 1.00 0.00 C ATOM 408 C LYS A 26 4.630 3.236 0.042 1.00 0.00 C ATOM 409 O LYS A 26 4.869 2.176 -0.575 1.00 0.00 O ATOM 410 CB LYS A 26 5.315 3.394 2.454 1.00 0.00 C ATOM 411 CG LYS A 26 4.854 3.784 3.848 1.00 0.00 C ATOM 412 CD LYS A 26 5.992 4.080 4.796 1.00 0.00 C ATOM 413 CE LYS A 26 6.750 2.830 5.159 1.00 0.00 C ATOM 414 NZ LYS A 26 7.775 3.090 6.183 1.00 0.00 N ATOM 0 H LYS A 26 3.728 1.176 1.229 1.00 0.00 H new ATOM 0 HA LYS A 26 3.470 4.044 1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.889 2.469 2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.987 4.162 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.212 4.662 3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.248 2.978 4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.672 4.798 4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.601 4.545 5.701 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.053 2.076 5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.223 2.420 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.275 2.206 6.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.454 3.791 5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.321 3.457 7.043 1.00 0.00 H new