USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 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= -0.713 K(o=-0.71,f=-4.2!) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc= 1.24 (180deg=1.17) USER MOD Single : A 6 MET CE :methyl -162:sc= -0.0976 (180deg=-0.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.011 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.1 (180deg=-0.516) USER MOD Single : A 19 MET CE :methyl -129:sc= 0 (180deg=-0.849) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.910 3.153 0.769 1.00 0.00 N ATOM 23 CA CYS A 2 -7.765 3.491 -0.022 1.00 0.00 C ATOM 24 C CYS A 2 -6.673 3.999 0.879 1.00 0.00 C ATOM 25 O CYS A 2 -6.915 4.762 1.814 1.00 0.00 O ATOM 26 CB CYS A 2 -8.110 4.512 -1.086 1.00 0.00 C ATOM 27 SG CYS A 2 -6.716 5.063 -2.123 1.00 0.00 S ATOM 0 HA CYS A 2 -7.418 2.597 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.878 4.091 -1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.546 5.385 -0.600 1.00 0.00 H new ATOM 32 N GLN A 3 -5.498 3.612 0.572 1.00 0.00 N ATOM 33 CA GLN A 3 -4.338 3.879 1.390 1.00 0.00 C ATOM 34 C GLN A 3 -3.722 5.215 1.019 1.00 0.00 C ATOM 35 O GLN A 3 -3.135 5.356 -0.064 1.00 0.00 O ATOM 36 CB GLN A 3 -3.270 2.756 1.230 1.00 0.00 C ATOM 37 CG GLN A 3 -3.577 1.381 1.873 1.00 0.00 C ATOM 38 CD GLN A 3 -4.894 0.783 1.454 1.00 0.00 C ATOM 39 OE1 GLN A 3 -4.988 0.090 0.456 1.00 0.00 O ATOM 40 NE2 GLN A 3 -5.906 1.010 2.240 1.00 0.00 N ATOM 0 H GLN A 3 -5.289 3.084 -0.275 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.666 3.908 2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.104 2.599 0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.332 3.121 1.649 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.777 0.686 1.616 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.569 1.490 2.958 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.788 1.596 3.067 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.817 0.602 2.029 1.00 0.00 H new ATOM 49 N LYS A 4 -3.906 6.216 1.861 1.00 0.00 N ATOM 50 CA LYS A 4 -3.219 7.462 1.638 1.00 0.00 C ATOM 51 C LYS A 4 -1.915 7.422 2.401 1.00 0.00 C ATOM 52 O LYS A 4 -1.893 7.563 3.627 1.00 0.00 O ATOM 53 CB LYS A 4 -4.070 8.673 2.067 1.00 0.00 C ATOM 54 CG LYS A 4 -5.202 9.064 1.100 1.00 0.00 C ATOM 55 CD LYS A 4 -6.335 8.048 0.983 1.00 0.00 C ATOM 56 CE LYS A 4 -7.226 8.040 2.215 1.00 0.00 C ATOM 57 NZ LYS A 4 -8.374 7.121 2.053 1.00 0.00 N ATOM 0 H LYS A 4 -4.510 6.188 2.683 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.030 7.582 0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.507 8.461 3.043 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.411 9.532 2.193 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.621 10.017 1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.774 9.223 0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.936 8.276 0.103 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.915 7.053 0.833 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.641 7.742 3.085 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.591 9.049 2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.013 7.217 2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.888 7.358 1.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.029 6.141 1.997 1.00 0.00 H new ATOM 71 N TRP A 5 -0.839 7.330 1.649 1.00 0.00 N ATOM 72 CA TRP A 5 0.507 7.094 2.164 1.00 0.00 C ATOM 73 C TRP A 5 0.478 5.879 3.123 1.00 0.00 C ATOM 74 O TRP A 5 -0.296 4.946 2.890 1.00 0.00 O ATOM 75 CB TRP A 5 1.110 8.348 2.809 1.00 0.00 C ATOM 76 CG TRP A 5 2.589 8.502 2.489 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.611 7.638 2.807 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.205 9.590 1.785 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.803 8.124 2.325 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.583 9.315 1.706 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.728 10.768 1.213 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.480 10.171 1.080 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.623 11.618 0.595 1.00 0.00 C ATOM 84 CH2 TRP A 5 4.985 11.314 0.533 1.00 0.00 C ATOM 0 H TRP A 5 -0.870 7.419 0.633 1.00 0.00 H new ATOM 0 HA TRP A 5 1.170 6.858 1.331 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.571 9.229 2.461 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.977 8.299 3.890 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.494 6.714 3.354 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.709 7.664 2.417 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.677 11.012 1.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.533 9.937 1.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.264 12.535 0.151 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.659 12.000 0.041 1.00 0.00 H new ATOM 95 N MET A 6 1.298 5.891 4.181 1.00 0.00 N ATOM 96 CA MET A 6 1.417 4.735 5.080 1.00 0.00 C ATOM 97 C MET A 6 0.105 4.359 5.789 1.00 0.00 C ATOM 98 O MET A 6 -0.310 4.995 6.760 1.00 0.00 O ATOM 99 CB MET A 6 2.584 4.907 6.091 1.00 0.00 C ATOM 100 CG MET A 6 2.504 6.134 6.990 1.00 0.00 C ATOM 101 SD MET A 6 3.916 6.282 8.115 1.00 0.00 S ATOM 102 CE MET A 6 3.749 4.786 9.095 1.00 0.00 C ATOM 0 H MET A 6 1.887 6.684 4.435 1.00 0.00 H new ATOM 0 HA MET A 6 1.654 3.890 4.433 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.627 4.019 6.722 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.520 4.948 5.534 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.446 7.028 6.370 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.585 6.090 7.574 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.329 4.886 10.013 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.699 4.629 9.344 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.117 3.934 8.524 1.00 0.00 H new ATOM 112 N TRP A 7 -0.507 3.305 5.291 1.00 0.00 N ATOM 113 CA TRP A 7 -1.737 2.704 5.820 1.00 0.00 C ATOM 114 C TRP A 7 -1.582 1.188 5.755 1.00 0.00 C ATOM 115 O TRP A 7 -0.604 0.688 5.173 1.00 0.00 O ATOM 116 CB TRP A 7 -2.990 3.121 5.002 1.00 0.00 C ATOM 117 CG TRP A 7 -3.584 4.489 5.291 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.937 5.624 5.641 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.969 4.847 5.212 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.825 6.659 5.801 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.070 6.214 5.539 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.129 4.147 4.901 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.274 6.889 5.562 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.333 4.824 4.924 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.391 6.185 5.253 1.00 0.00 C ATOM 0 H TRP A 7 -0.154 2.814 4.470 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.883 3.052 6.843 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.731 3.082 3.944 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.766 2.374 5.168 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.869 5.705 5.776 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.582 7.611 6.074 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.090 3.098 4.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.324 7.937 5.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.244 4.296 4.685 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.348 6.685 5.261 1.00 0.00 H new ATOM 136 N THR A 8 -2.517 0.465 6.322 1.00 0.00 N ATOM 137 CA THR A 8 -2.457 -0.967 6.353 1.00 0.00 C ATOM 138 C THR A 8 -3.176 -1.615 5.152 1.00 0.00 C ATOM 139 O THR A 8 -4.201 -1.100 4.661 1.00 0.00 O ATOM 140 CB THR A 8 -3.019 -1.498 7.692 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.309 -0.897 7.973 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.059 -1.204 8.839 1.00 0.00 C ATOM 0 H THR A 8 -3.342 0.859 6.775 1.00 0.00 H new ATOM 0 HA THR A 8 -1.407 -1.250 6.274 1.00 0.00 H new ATOM 0 HB THR A 8 -3.137 -2.578 7.601 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.653 -1.244 8.823 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.476 -1.587 9.770 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.101 -1.687 8.645 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.912 -0.127 8.923 1.00 0.00 H new ATOM 150 N CYS A 9 -2.650 -2.731 4.701 1.00 0.00 N ATOM 151 CA CYS A 9 -3.185 -3.451 3.560 1.00 0.00 C ATOM 152 C CYS A 9 -3.834 -4.744 3.999 1.00 0.00 C ATOM 153 O CYS A 9 -3.596 -5.234 5.118 1.00 0.00 O ATOM 154 CB CYS A 9 -2.062 -3.743 2.565 1.00 0.00 C ATOM 155 SG CYS A 9 -0.523 -4.385 3.327 1.00 0.00 S ATOM 0 H CYS A 9 -1.830 -3.172 5.118 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.944 -2.832 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.420 -4.467 1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.829 -2.828 2.020 1.00 0.00 H new ATOM 160 N ASP A 10 -4.651 -5.292 3.137 1.00 0.00 N ATOM 161 CA ASP A 10 -5.358 -6.527 3.405 1.00 0.00 C ATOM 162 C ASP A 10 -5.234 -7.351 2.164 1.00 0.00 C ATOM 163 O ASP A 10 -4.585 -6.921 1.217 1.00 0.00 O ATOM 164 CB ASP A 10 -6.863 -6.287 3.669 1.00 0.00 C ATOM 165 CG ASP A 10 -7.168 -5.291 4.752 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.014 -5.608 5.935 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.609 -4.174 4.435 1.00 0.00 O ATOM 0 H ASP A 10 -4.849 -4.893 2.219 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.937 -7.005 4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.329 -5.949 2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.327 -7.238 3.930 1.00 0.00 H new ATOM 172 N SER A 11 -5.858 -8.498 2.130 1.00 0.00 N ATOM 173 CA SER A 11 -5.843 -9.305 0.939 1.00 0.00 C ATOM 174 C SER A 11 -6.760 -8.639 -0.090 1.00 0.00 C ATOM 175 O SER A 11 -6.510 -8.683 -1.305 1.00 0.00 O ATOM 176 CB SER A 11 -6.295 -10.741 1.254 1.00 0.00 C ATOM 177 OG SER A 11 -6.113 -11.609 0.142 1.00 0.00 O ATOM 0 H SER A 11 -6.382 -8.894 2.911 1.00 0.00 H new ATOM 0 HA SER A 11 -4.833 -9.375 0.536 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.732 -11.120 2.107 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.346 -10.736 1.543 1.00 0.00 H new ATOM 0 HG SER A 11 -6.410 -12.512 0.380 1.00 0.00 H new ATOM 183 N GLU A 12 -7.819 -8.011 0.409 1.00 0.00 N ATOM 184 CA GLU A 12 -8.717 -7.239 -0.427 1.00 0.00 C ATOM 185 C GLU A 12 -8.045 -5.920 -0.808 1.00 0.00 C ATOM 186 O GLU A 12 -7.868 -5.610 -1.992 1.00 0.00 O ATOM 187 CB GLU A 12 -9.993 -6.904 0.323 1.00 0.00 C ATOM 188 CG GLU A 12 -10.846 -8.066 0.770 1.00 0.00 C ATOM 189 CD GLU A 12 -12.038 -7.581 1.565 1.00 0.00 C ATOM 190 OE1 GLU A 12 -12.992 -7.030 0.964 1.00 0.00 O ATOM 191 OE2 GLU A 12 -12.033 -7.690 2.803 1.00 0.00 O ATOM 0 H GLU A 12 -8.074 -8.025 1.397 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.952 -7.832 -1.311 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.726 -6.320 1.204 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.602 -6.261 -0.313 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -11.187 -8.628 -0.099 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.251 -8.748 1.377 1.00 0.00 H new ATOM 198 N ARG A 13 -7.625 -5.191 0.228 1.00 0.00 N ATOM 199 CA ARG A 13 -7.062 -3.853 0.098 1.00 0.00 C ATOM 200 C ARG A 13 -5.734 -3.825 -0.561 1.00 0.00 C ATOM 201 O ARG A 13 -4.750 -4.372 -0.050 1.00 0.00 O ATOM 202 CB ARG A 13 -6.950 -3.150 1.437 1.00 0.00 C ATOM 203 CG ARG A 13 -7.987 -2.085 1.656 1.00 0.00 C ATOM 204 CD ARG A 13 -9.399 -2.642 1.644 1.00 0.00 C ATOM 205 NE ARG A 13 -9.601 -3.663 2.685 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.614 -4.535 2.720 1.00 0.00 C ATOM 207 NH1 ARG A 13 -11.566 -4.498 1.791 1.00 0.00 N ATOM 208 NH2 ARG A 13 -10.678 -5.440 3.689 1.00 0.00 N ATOM 0 H ARG A 13 -7.669 -5.521 1.192 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.769 -3.325 -0.542 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.031 -3.891 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.960 -2.701 1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.802 -1.592 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.893 -1.325 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.110 -1.829 1.791 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.609 -3.076 0.666 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.915 -3.709 3.438 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.526 -3.802 1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.336 -5.166 1.823 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.954 -5.470 4.407 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.451 -6.105 3.715 1.00 0.00 H new ATOM 222 N LYS A 14 -5.702 -3.158 -1.660 1.00 0.00 N ATOM 223 CA LYS A 14 -4.504 -2.972 -2.410 1.00 0.00 C ATOM 224 C LYS A 14 -4.120 -1.527 -2.300 1.00 0.00 C ATOM 225 O LYS A 14 -4.941 -0.629 -2.561 1.00 0.00 O ATOM 226 CB LYS A 14 -4.689 -3.391 -3.859 1.00 0.00 C ATOM 227 CG LYS A 14 -5.139 -4.826 -4.003 1.00 0.00 C ATOM 228 CD LYS A 14 -5.278 -5.219 -5.448 1.00 0.00 C ATOM 229 CE LYS A 14 -5.886 -6.597 -5.575 1.00 0.00 C ATOM 230 NZ LYS A 14 -7.256 -6.647 -5.013 1.00 0.00 N ATOM 0 H LYS A 14 -6.523 -2.716 -2.074 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.708 -3.601 -2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.422 -2.737 -4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.749 -3.255 -4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.421 -5.484 -3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.094 -4.962 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.902 -4.492 -5.968 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.300 -5.203 -5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.913 -6.887 -6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.255 -7.322 -5.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.773 -7.448 -5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.204 -6.767 -3.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.754 -5.761 -5.233 1.00 0.00 H new ATOM 244 N CYS A 15 -2.905 -1.309 -1.920 1.00 0.00 N ATOM 245 CA CYS A 15 -2.402 -0.009 -1.596 1.00 0.00 C ATOM 246 C CYS A 15 -2.265 0.896 -2.805 1.00 0.00 C ATOM 247 O CYS A 15 -1.495 0.631 -3.750 1.00 0.00 O ATOM 248 CB CYS A 15 -1.134 -0.178 -0.813 1.00 0.00 C ATOM 249 SG CYS A 15 -1.442 -1.261 0.621 1.00 0.00 S ATOM 0 H CYS A 15 -2.211 -2.051 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.126 0.517 -0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.358 -0.608 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.770 0.793 -0.477 1.00 0.00 H new ATOM 254 N CYS A 16 -3.056 1.938 -2.761 1.00 0.00 N ATOM 255 CA CYS A 16 -3.218 2.930 -3.805 1.00 0.00 C ATOM 256 C CYS A 16 -1.906 3.565 -4.240 1.00 0.00 C ATOM 257 O CYS A 16 -0.922 3.560 -3.494 1.00 0.00 O ATOM 258 CB CYS A 16 -4.140 4.014 -3.283 1.00 0.00 C ATOM 259 SG CYS A 16 -5.690 3.375 -2.571 1.00 0.00 S ATOM 0 H CYS A 16 -3.641 2.132 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.629 2.427 -4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.613 4.593 -2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.379 4.698 -4.097 1.00 0.00 H new ATOM 264 N GLU A 17 -1.904 4.068 -5.482 1.00 0.00 N ATOM 265 CA GLU A 17 -0.789 4.813 -6.080 1.00 0.00 C ATOM 266 C GLU A 17 0.427 3.891 -6.321 1.00 0.00 C ATOM 267 O GLU A 17 1.549 4.347 -6.570 1.00 0.00 O ATOM 268 CB GLU A 17 -0.429 6.017 -5.186 1.00 0.00 C ATOM 269 CG GLU A 17 0.432 7.069 -5.848 1.00 0.00 C ATOM 270 CD GLU A 17 0.880 8.116 -4.882 1.00 0.00 C ATOM 271 OE1 GLU A 17 0.165 9.116 -4.686 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.970 7.962 -4.293 1.00 0.00 O ATOM 0 H GLU A 17 -2.698 3.965 -6.114 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.095 5.192 -7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.352 6.486 -4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.089 5.650 -4.300 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.304 6.593 -6.297 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.127 7.538 -6.657 1.00 0.00 H new ATOM 279 N GLY A 18 0.184 2.599 -6.277 1.00 0.00 N ATOM 280 CA GLY A 18 1.233 1.640 -6.499 1.00 0.00 C ATOM 281 C GLY A 18 2.193 1.565 -5.336 1.00 0.00 C ATOM 282 O GLY A 18 3.398 1.824 -5.487 1.00 0.00 O ATOM 0 H GLY A 18 -0.733 2.193 -6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.794 0.657 -6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.781 1.906 -7.403 1.00 0.00 H new ATOM 286 N MET A 19 1.667 1.265 -4.173 1.00 0.00 N ATOM 287 CA MET A 19 2.485 1.115 -2.990 1.00 0.00 C ATOM 288 C MET A 19 2.513 -0.340 -2.592 1.00 0.00 C ATOM 289 O MET A 19 1.497 -1.029 -2.698 1.00 0.00 O ATOM 290 CB MET A 19 1.969 1.975 -1.836 1.00 0.00 C ATOM 291 CG MET A 19 1.986 3.460 -2.131 1.00 0.00 C ATOM 292 SD MET A 19 1.401 4.455 -0.753 1.00 0.00 S ATOM 293 CE MET A 19 1.488 6.074 -1.489 1.00 0.00 C ATOM 0 H MET A 19 0.669 1.119 -4.018 1.00 0.00 H new ATOM 0 HA MET A 19 3.495 1.455 -3.219 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.950 1.672 -1.596 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.575 1.782 -0.951 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.002 3.763 -2.386 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.366 3.659 -3.005 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.037 6.745 -0.828 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.000 6.010 -2.449 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.480 6.459 -1.641 1.00 0.00 H new ATOM 303 N VAL A 20 3.655 -0.809 -2.159 1.00 0.00 N ATOM 304 CA VAL A 20 3.817 -2.208 -1.803 1.00 0.00 C ATOM 305 C VAL A 20 3.224 -2.513 -0.418 1.00 0.00 C ATOM 306 O VAL A 20 3.415 -1.745 0.544 1.00 0.00 O ATOM 307 CB VAL A 20 5.316 -2.663 -1.896 1.00 0.00 C ATOM 308 CG1 VAL A 20 6.213 -1.883 -0.945 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.465 -4.164 -1.674 1.00 0.00 C ATOM 0 H VAL A 20 4.496 -0.244 -2.042 1.00 0.00 H new ATOM 0 HA VAL A 20 3.256 -2.790 -2.534 1.00 0.00 H new ATOM 0 HB VAL A 20 5.644 -2.440 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.241 -2.233 -1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.166 -0.822 -1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.876 -2.035 0.080 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.517 -4.440 -1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.089 -4.425 -0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.896 -4.702 -2.432 1.00 0.00 H new ATOM 319 N CYS A 21 2.500 -3.613 -0.336 1.00 0.00 N ATOM 320 CA CYS A 21 1.895 -4.060 0.902 1.00 0.00 C ATOM 321 C CYS A 21 2.971 -4.592 1.831 1.00 0.00 C ATOM 322 O CYS A 21 3.766 -5.470 1.462 1.00 0.00 O ATOM 323 CB CYS A 21 0.807 -5.121 0.629 1.00 0.00 C ATOM 324 SG CYS A 21 0.060 -5.912 2.116 1.00 0.00 S ATOM 0 H CYS A 21 2.315 -4.224 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 21 1.406 -3.215 1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.009 -4.655 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.239 -5.903 0.004 1.00 0.00 H new ATOM 329 N ARG A 22 3.030 -4.017 2.992 1.00 0.00 N ATOM 330 CA ARG A 22 3.994 -4.356 4.010 1.00 0.00 C ATOM 331 C ARG A 22 3.303 -3.976 5.321 1.00 0.00 C ATOM 332 O ARG A 22 2.069 -3.937 5.339 1.00 0.00 O ATOM 333 CB ARG A 22 5.265 -3.511 3.745 1.00 0.00 C ATOM 334 CG ARG A 22 6.551 -3.947 4.461 1.00 0.00 C ATOM 335 CD ARG A 22 6.981 -5.360 4.099 1.00 0.00 C ATOM 336 NE ARG A 22 8.275 -5.684 4.718 1.00 0.00 N ATOM 337 CZ ARG A 22 8.800 -6.905 4.850 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.092 -7.988 4.529 1.00 0.00 N ATOM 339 NH2 ARG A 22 10.026 -7.035 5.328 1.00 0.00 N ATOM 0 H ARG A 22 2.391 -3.274 3.273 1.00 0.00 H new ATOM 0 HA ARG A 22 4.299 -5.402 4.030 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.457 -3.514 2.672 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.052 -2.480 4.028 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.353 -3.253 4.210 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.400 -3.884 5.539 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.225 -6.072 4.431 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.056 -5.456 3.016 1.00 0.00 H new ATOM 0 HE ARG A 22 8.823 -4.903 5.080 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.139 -7.889 4.179 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.503 -8.916 4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.561 -6.208 5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.437 -7.963 5.433 1.00 0.00 H new ATOM 353 N LEU A 23 4.046 -3.706 6.394 1.00 0.00 N ATOM 354 CA LEU A 23 3.453 -3.252 7.661 1.00 0.00 C ATOM 355 C LEU A 23 2.634 -2.001 7.390 1.00 0.00 C ATOM 356 O LEU A 23 1.529 -1.828 7.912 1.00 0.00 O ATOM 357 CB LEU A 23 4.541 -2.945 8.701 1.00 0.00 C ATOM 358 CG LEU A 23 5.468 -4.101 9.093 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.535 -3.609 10.053 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.680 -5.239 9.726 1.00 0.00 C ATOM 0 H LEU A 23 5.062 -3.793 6.415 1.00 0.00 H new ATOM 0 HA LEU A 23 2.819 -4.043 8.063 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.156 -2.131 8.319 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.054 -2.579 9.605 1.00 0.00 H new ATOM 0 HG LEU A 23 5.946 -4.478 8.189 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.189 -4.437 10.326 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.122 -2.826 9.574 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.061 -3.210 10.950 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.360 -6.047 9.995 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.174 -4.877 10.621 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.941 -5.609 9.016 1.00 0.00 H new ATOM 372 N TRP A 24 3.178 -1.160 6.551 1.00 0.00 N ATOM 373 CA TRP A 24 2.516 0.011 6.067 1.00 0.00 C ATOM 374 C TRP A 24 2.833 0.185 4.618 1.00 0.00 C ATOM 375 O TRP A 24 3.992 0.089 4.215 1.00 0.00 O ATOM 376 CB TRP A 24 2.917 1.276 6.833 1.00 0.00 C ATOM 377 CG TRP A 24 2.217 1.454 8.138 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.962 1.940 8.323 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.733 1.175 9.432 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.657 1.965 9.658 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.730 1.504 10.363 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.941 0.675 9.888 1.00 0.00 C ATOM 383 CZ2 TRP A 24 1.909 1.345 11.732 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.125 0.515 11.246 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.112 0.849 12.155 1.00 0.00 C ATOM 0 H TRP A 24 4.120 -1.279 6.178 1.00 0.00 H new ATOM 0 HA TRP A 24 1.446 -0.129 6.218 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.992 1.253 7.011 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.717 2.145 6.206 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.300 2.260 7.532 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.227 2.277 10.059 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.725 0.415 9.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.130 1.603 12.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.063 0.127 11.614 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.285 0.712 13.212 1.00 0.00 H new ATOM 396 N CYS A 25 1.830 0.381 3.835 1.00 0.00 N ATOM 397 CA CYS A 25 2.021 0.669 2.445 1.00 0.00 C ATOM 398 C CYS A 25 2.351 2.096 2.321 1.00 0.00 C ATOM 399 O CYS A 25 1.605 2.922 2.776 1.00 0.00 O ATOM 400 CB CYS A 25 0.777 0.404 1.662 1.00 0.00 C ATOM 401 SG CYS A 25 0.279 -1.314 1.653 1.00 0.00 S ATOM 0 H CYS A 25 0.855 0.348 4.133 1.00 0.00 H new ATOM 0 HA CYS A 25 2.817 0.033 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.034 1.005 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.929 0.734 0.634 1.00 0.00 H new ATOM 406 N LYS A 26 3.472 2.386 1.770 1.00 0.00 N ATOM 407 CA LYS A 26 3.878 3.746 1.602 1.00 0.00 C ATOM 408 C LYS A 26 4.801 3.873 0.441 1.00 0.00 C ATOM 409 O LYS A 26 5.393 2.880 -0.010 1.00 0.00 O ATOM 410 CB LYS A 26 4.583 4.261 2.857 1.00 0.00 C ATOM 411 CG LYS A 26 5.698 3.355 3.316 1.00 0.00 C ATOM 412 CD LYS A 26 6.557 3.972 4.410 1.00 0.00 C ATOM 413 CE LYS A 26 7.372 5.141 3.876 1.00 0.00 C ATOM 414 NZ LYS A 26 8.286 5.687 4.889 1.00 0.00 N ATOM 0 H LYS A 26 4.137 1.696 1.421 1.00 0.00 H new ATOM 0 HA LYS A 26 2.982 4.341 1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.986 5.254 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.854 4.367 3.660 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.272 2.420 3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.330 3.106 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.921 4.312 5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.226 3.216 4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.946 4.816 3.008 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.698 5.927 3.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.821 6.481 4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.738 6.022 5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.947 4.945 5.196 1.00 0.00 H new