USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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= -0.134 X(o=-0.13,f=-0.15) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -138:sc= -0.193 (180deg=-0.88) USER MOD Single : A 8 THR OG1 : rot 139:sc= 0.801 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0121) USER MOD Single : A 16 CYS SG : rot 86:sc= 1.22 USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0451) USER MOD Single : A 19 MET CE :methyl 147:sc= -0.0285 (180deg=-1.35) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0826) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= -0.0276 (180deg=-0.259) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.223 2.092 1.810 1.00 0.00 N ATOM 35 CA GLN A 3 -5.103 1.995 2.690 1.00 0.00 C ATOM 36 C GLN A 3 -4.221 3.204 2.593 1.00 0.00 C ATOM 37 O GLN A 3 -4.042 3.777 1.516 1.00 0.00 O ATOM 38 CB GLN A 3 -4.316 0.706 2.468 1.00 0.00 C ATOM 39 CG GLN A 3 -5.134 -0.575 2.665 1.00 0.00 C ATOM 40 CD GLN A 3 -5.773 -0.674 4.044 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.903 -0.235 4.258 1.00 0.00 O ATOM 42 NE2 GLN A 3 -5.068 -1.254 4.983 1.00 0.00 N ATOM 0 HA GLN A 3 -5.495 1.958 3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.910 0.712 1.456 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.467 0.690 3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.915 -0.620 1.906 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.488 -1.439 2.509 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.134 -1.608 4.775 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.453 -1.352 5.923 1.00 0.00 H new ATOM 51 N LYS A 4 -3.712 3.606 3.728 1.00 0.00 N ATOM 52 CA LYS A 4 -2.830 4.738 3.834 1.00 0.00 C ATOM 53 C LYS A 4 -1.405 4.239 3.776 1.00 0.00 C ATOM 54 O LYS A 4 -1.164 3.045 3.928 1.00 0.00 O ATOM 55 CB LYS A 4 -3.046 5.450 5.175 1.00 0.00 C ATOM 56 CG LYS A 4 -4.471 5.899 5.425 1.00 0.00 C ATOM 57 CD LYS A 4 -4.606 6.592 6.774 1.00 0.00 C ATOM 58 CE LYS A 4 -6.044 6.998 7.035 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.223 7.658 8.348 1.00 0.00 N ATOM 0 H LYS A 4 -3.902 3.148 4.619 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.032 5.435 3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.743 4.781 5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.391 6.320 5.220 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.785 6.578 4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.137 5.037 5.389 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.263 5.925 7.565 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.965 7.473 6.800 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.375 7.673 6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.681 6.115 6.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.223 7.914 8.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.934 7.007 9.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.638 8.517 8.387 1.00 0.00 H new ATOM 73 N TRP A 5 -0.462 5.162 3.629 1.00 0.00 N ATOM 74 CA TRP A 5 0.987 4.849 3.568 1.00 0.00 C ATOM 75 C TRP A 5 1.436 4.215 4.887 1.00 0.00 C ATOM 76 O TRP A 5 2.432 3.500 4.956 1.00 0.00 O ATOM 77 CB TRP A 5 1.795 6.157 3.357 1.00 0.00 C ATOM 78 CG TRP A 5 1.728 7.100 4.547 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.685 7.897 4.900 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.738 7.307 5.550 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.972 8.578 6.051 1.00 0.00 N ATOM 82 CE2 TRP A 5 2.227 8.241 6.468 1.00 0.00 C ATOM 83 CE3 TRP A 5 4.018 6.795 5.757 1.00 0.00 C ATOM 84 CZ2 TRP A 5 2.951 8.669 7.576 1.00 0.00 C ATOM 85 CZ3 TRP A 5 4.736 7.220 6.854 1.00 0.00 C ATOM 86 CH2 TRP A 5 4.201 8.148 7.751 1.00 0.00 C ATOM 0 H TRP A 5 -0.667 6.158 3.547 1.00 0.00 H new ATOM 0 HA TRP A 5 1.162 4.160 2.742 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.837 5.905 3.159 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.418 6.671 2.473 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.240 7.981 4.349 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.348 9.233 6.522 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.440 6.077 5.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.540 9.386 8.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.729 6.829 7.023 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.789 8.460 8.601 1.00 0.00 H new ATOM 97 N MET A 6 0.675 4.518 5.919 1.00 0.00 N ATOM 98 CA MET A 6 0.961 4.111 7.254 1.00 0.00 C ATOM 99 C MET A 6 0.566 2.661 7.478 1.00 0.00 C ATOM 100 O MET A 6 1.119 1.975 8.337 1.00 0.00 O ATOM 101 CB MET A 6 0.221 5.035 8.223 1.00 0.00 C ATOM 102 CG MET A 6 0.430 4.710 9.690 1.00 0.00 C ATOM 103 SD MET A 6 -0.348 5.914 10.791 1.00 0.00 S ATOM 104 CE MET A 6 0.543 7.411 10.345 1.00 0.00 C ATOM 0 H MET A 6 -0.179 5.069 5.836 1.00 0.00 H new ATOM 0 HA MET A 6 2.034 4.184 7.431 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.542 6.061 8.042 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.846 4.991 8.003 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.027 3.719 9.899 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.499 4.670 9.900 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.786 7.972 11.247 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.463 7.145 9.824 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.079 8.024 9.693 1.00 0.00 H new ATOM 114 N TRP A 7 -0.364 2.194 6.693 1.00 0.00 N ATOM 115 CA TRP A 7 -0.846 0.848 6.840 1.00 0.00 C ATOM 116 C TRP A 7 -0.104 -0.079 5.909 1.00 0.00 C ATOM 117 O TRP A 7 0.734 0.354 5.112 1.00 0.00 O ATOM 118 CB TRP A 7 -2.368 0.743 6.642 1.00 0.00 C ATOM 119 CG TRP A 7 -3.170 1.544 7.636 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.815 1.876 8.915 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.480 2.078 7.439 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.812 2.617 9.500 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.844 2.752 8.617 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.368 2.062 6.378 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.065 3.404 8.753 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.580 2.702 6.508 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.918 3.368 7.686 1.00 0.00 C ATOM 0 H TRP A 7 -0.805 2.726 5.943 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.650 0.540 7.867 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.617 1.077 5.635 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.662 -0.304 6.712 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.888 1.597 9.394 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.786 3.004 10.443 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.114 1.554 5.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.328 3.918 9.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.280 2.688 5.685 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.874 3.866 7.756 1.00 0.00 H new ATOM 138 N THR A 8 -0.377 -1.334 6.025 1.00 0.00 N ATOM 139 CA THR A 8 0.306 -2.335 5.266 1.00 0.00 C ATOM 140 C THR A 8 -0.720 -3.128 4.455 1.00 0.00 C ATOM 141 O THR A 8 -1.938 -2.890 4.615 1.00 0.00 O ATOM 142 CB THR A 8 1.042 -3.270 6.250 1.00 0.00 C ATOM 143 OG1 THR A 8 0.075 -3.882 7.129 1.00 0.00 O ATOM 144 CG2 THR A 8 2.039 -2.480 7.111 1.00 0.00 C ATOM 0 H THR A 8 -1.089 -1.702 6.656 1.00 0.00 H new ATOM 0 HA THR A 8 1.025 -1.881 4.584 1.00 0.00 H new ATOM 0 HB THR A 8 1.580 -4.023 5.674 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.304 -4.826 7.261 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.546 -3.159 7.797 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.775 -1.999 6.467 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.505 -1.720 7.682 1.00 0.00 H new ATOM 152 N CYS A 9 -0.289 -4.039 3.576 1.00 0.00 N ATOM 153 CA CYS A 9 -1.288 -4.844 2.923 1.00 0.00 C ATOM 154 C CYS A 9 -1.057 -6.314 3.216 1.00 0.00 C ATOM 155 O CYS A 9 -0.011 -6.698 3.784 1.00 0.00 O ATOM 156 CB CYS A 9 -1.357 -4.599 1.415 1.00 0.00 C ATOM 157 SG CYS A 9 -0.070 -5.404 0.430 1.00 0.00 S ATOM 0 H CYS A 9 0.682 -4.221 3.321 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.253 -4.543 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.329 -4.936 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.306 -3.525 1.237 1.00 0.00 H new ATOM 162 N ASP A 10 -2.027 -7.119 2.858 1.00 0.00 N ATOM 163 CA ASP A 10 -1.988 -8.557 3.032 1.00 0.00 C ATOM 164 C ASP A 10 -2.546 -9.115 1.742 1.00 0.00 C ATOM 165 O ASP A 10 -2.432 -8.471 0.697 1.00 0.00 O ATOM 166 CB ASP A 10 -2.910 -9.015 4.188 1.00 0.00 C ATOM 167 CG ASP A 10 -2.748 -8.281 5.505 1.00 0.00 C ATOM 168 OD1 ASP A 10 -3.732 -7.665 5.965 1.00 0.00 O ATOM 169 OD2 ASP A 10 -1.657 -8.306 6.119 1.00 0.00 O ATOM 0 H ASP A 10 -2.889 -6.787 2.426 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.976 -8.891 3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.945 -8.910 3.863 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.737 -10.077 4.364 1.00 0.00 H new ATOM 174 N SER A 11 -3.138 -10.285 1.776 1.00 0.00 N ATOM 175 CA SER A 11 -3.792 -10.786 0.593 1.00 0.00 C ATOM 176 C SER A 11 -5.159 -10.114 0.417 1.00 0.00 C ATOM 177 O SER A 11 -5.545 -9.779 -0.694 1.00 0.00 O ATOM 178 CB SER A 11 -3.923 -12.299 0.640 1.00 0.00 C ATOM 179 OG SER A 11 -2.641 -12.902 0.765 1.00 0.00 O ATOM 0 H SER A 11 -3.180 -10.896 2.592 1.00 0.00 H new ATOM 0 HA SER A 11 -3.177 -10.539 -0.272 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.553 -12.590 1.481 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.414 -12.657 -0.265 1.00 0.00 H new ATOM 0 HG SER A 11 -2.739 -13.877 0.796 1.00 0.00 H new ATOM 185 N GLU A 12 -5.867 -9.880 1.523 1.00 0.00 N ATOM 186 CA GLU A 12 -7.186 -9.265 1.445 1.00 0.00 C ATOM 187 C GLU A 12 -7.109 -7.744 1.451 1.00 0.00 C ATOM 188 O GLU A 12 -7.652 -7.099 0.551 1.00 0.00 O ATOM 189 CB GLU A 12 -8.157 -9.780 2.517 1.00 0.00 C ATOM 190 CG GLU A 12 -8.654 -11.211 2.317 1.00 0.00 C ATOM 191 CD GLU A 12 -7.575 -12.256 2.422 1.00 0.00 C ATOM 192 OE1 GLU A 12 -7.212 -12.634 3.550 1.00 0.00 O ATOM 193 OE2 GLU A 12 -7.082 -12.738 1.395 1.00 0.00 O ATOM 0 H GLU A 12 -5.553 -10.104 2.467 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.597 -9.572 0.483 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.667 -9.716 3.488 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.020 -9.115 2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.424 -11.424 3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.125 -11.287 1.337 1.00 0.00 H new ATOM 200 N ARG A 13 -6.475 -7.156 2.462 1.00 0.00 N ATOM 201 CA ARG A 13 -6.283 -5.704 2.451 1.00 0.00 C ATOM 202 C ARG A 13 -5.261 -5.374 1.396 1.00 0.00 C ATOM 203 O ARG A 13 -4.107 -5.758 1.528 1.00 0.00 O ATOM 204 CB ARG A 13 -5.751 -5.153 3.786 1.00 0.00 C ATOM 205 CG ARG A 13 -6.655 -5.277 4.999 1.00 0.00 C ATOM 206 CD ARG A 13 -5.976 -4.654 6.217 1.00 0.00 C ATOM 207 NE ARG A 13 -4.643 -5.242 6.442 1.00 0.00 N ATOM 208 CZ ARG A 13 -3.553 -4.605 6.898 1.00 0.00 C ATOM 209 NH1 ARG A 13 -3.627 -3.361 7.344 1.00 0.00 N ATOM 210 NH2 ARG A 13 -2.393 -5.253 6.935 1.00 0.00 N ATOM 0 H ARG A 13 -6.096 -7.641 3.275 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.257 -5.253 2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.813 -5.661 4.011 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.517 -4.098 3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.606 -4.780 4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.877 -6.326 5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.882 -3.578 6.074 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.597 -4.805 7.100 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.538 -6.234 6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.522 -2.872 7.345 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.789 -2.892 7.687 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.340 -6.221 6.619 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.556 -4.782 7.279 1.00 0.00 H new ATOM 224 N LYS A 14 -5.674 -4.733 0.345 1.00 0.00 N ATOM 225 CA LYS A 14 -4.750 -4.311 -0.679 1.00 0.00 C ATOM 226 C LYS A 14 -4.539 -2.816 -0.598 1.00 0.00 C ATOM 227 O LYS A 14 -5.441 -2.086 -0.193 1.00 0.00 O ATOM 228 CB LYS A 14 -5.200 -4.750 -2.075 1.00 0.00 C ATOM 229 CG LYS A 14 -6.587 -4.301 -2.467 1.00 0.00 C ATOM 230 CD LYS A 14 -6.950 -4.838 -3.832 1.00 0.00 C ATOM 231 CE LYS A 14 -8.388 -4.541 -4.167 1.00 0.00 C ATOM 232 NZ LYS A 14 -8.661 -3.095 -4.320 1.00 0.00 N ATOM 0 H LYS A 14 -6.648 -4.487 0.168 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.794 -4.803 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.489 -4.366 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.157 -5.838 -2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.310 -4.648 -1.729 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.635 -3.212 -2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.299 -4.395 -4.585 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.782 -5.915 -3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.653 -5.055 -5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.028 -4.945 -3.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.648 -2.958 -4.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.501 -2.614 -3.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.025 -2.696 -5.040 1.00 0.00 H new ATOM 246 N CYS A 15 -3.364 -2.363 -0.948 1.00 0.00 N ATOM 247 CA CYS A 15 -3.082 -0.941 -0.929 1.00 0.00 C ATOM 248 C CYS A 15 -3.751 -0.286 -2.124 1.00 0.00 C ATOM 249 O CYS A 15 -3.891 -0.916 -3.185 1.00 0.00 O ATOM 250 CB CYS A 15 -1.573 -0.688 -0.949 1.00 0.00 C ATOM 251 SG CYS A 15 -0.672 -1.506 0.410 1.00 0.00 S ATOM 0 H CYS A 15 -2.586 -2.950 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.478 -0.507 -0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.169 -1.033 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.393 0.386 -0.897 1.00 0.00 H new ATOM 256 N CYS A 16 -4.171 0.941 -1.969 1.00 0.00 N ATOM 257 CA CYS A 16 -4.855 1.640 -3.034 1.00 0.00 C ATOM 258 C CYS A 16 -3.901 2.023 -4.154 1.00 0.00 C ATOM 259 O CYS A 16 -2.673 1.980 -3.981 1.00 0.00 O ATOM 260 CB CYS A 16 -5.602 2.857 -2.490 1.00 0.00 C ATOM 261 SG CYS A 16 -6.925 2.420 -1.315 1.00 0.00 S ATOM 0 H CYS A 16 -4.053 1.483 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.591 0.960 -3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.892 3.521 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.033 3.413 -3.323 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.426 2.316 -0.119 1.00 0.00 H new ATOM 266 N LYS A 17 -4.460 2.326 -5.308 1.00 0.00 N ATOM 267 CA LYS A 17 -3.695 2.725 -6.463 1.00 0.00 C ATOM 268 C LYS A 17 -2.947 4.013 -6.153 1.00 0.00 C ATOM 269 O LYS A 17 -3.520 4.963 -5.623 1.00 0.00 O ATOM 270 CB LYS A 17 -4.615 2.877 -7.668 1.00 0.00 C ATOM 271 CG LYS A 17 -3.908 3.184 -8.970 1.00 0.00 C ATOM 272 CD LYS A 17 -4.895 3.164 -10.112 1.00 0.00 C ATOM 273 CE LYS A 17 -4.240 3.477 -11.439 1.00 0.00 C ATOM 274 NZ LYS A 17 -3.785 4.880 -11.523 1.00 0.00 N ATOM 0 H LYS A 17 -5.467 2.301 -5.468 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.959 1.959 -6.708 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.187 1.957 -7.789 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.331 3.673 -7.463 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.428 4.161 -8.911 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.120 2.452 -9.147 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.368 2.183 -10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.686 3.889 -9.919 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.389 2.812 -11.587 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.945 3.277 -12.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.452 5.080 -12.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.575 5.516 -11.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.008 5.034 -10.850 1.00 0.00 H new ATOM 288 N GLY A 18 -1.684 4.023 -6.465 1.00 0.00 N ATOM 289 CA GLY A 18 -0.814 5.103 -6.069 1.00 0.00 C ATOM 290 C GLY A 18 0.166 4.570 -5.064 1.00 0.00 C ATOM 291 O GLY A 18 1.158 5.210 -4.707 1.00 0.00 O ATOM 0 H GLY A 18 -1.224 3.286 -7.000 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.289 5.506 -6.935 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.393 5.920 -5.639 1.00 0.00 H new ATOM 295 N MET A 19 -0.134 3.376 -4.611 1.00 0.00 N ATOM 296 CA MET A 19 0.685 2.618 -3.719 1.00 0.00 C ATOM 297 C MET A 19 0.743 1.228 -4.262 1.00 0.00 C ATOM 298 O MET A 19 -0.137 0.819 -5.043 1.00 0.00 O ATOM 299 CB MET A 19 0.057 2.533 -2.325 1.00 0.00 C ATOM 300 CG MET A 19 -0.152 3.846 -1.639 1.00 0.00 C ATOM 301 SD MET A 19 -0.996 3.659 -0.071 1.00 0.00 S ATOM 302 CE MET A 19 -1.202 5.370 0.366 1.00 0.00 C ATOM 0 H MET A 19 -0.994 2.893 -4.870 1.00 0.00 H new ATOM 0 HA MET A 19 1.664 3.090 -3.639 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.905 2.027 -2.408 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.692 1.909 -1.696 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.812 4.327 -1.476 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.731 4.505 -2.286 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.132 5.495 0.920 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.365 5.691 0.986 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.236 5.975 -0.540 1.00 0.00 H new ATOM 312 N VAL A 20 1.741 0.513 -3.902 1.00 0.00 N ATOM 313 CA VAL A 20 1.826 -0.858 -4.258 1.00 0.00 C ATOM 314 C VAL A 20 1.601 -1.693 -3.026 1.00 0.00 C ATOM 315 O VAL A 20 1.999 -1.286 -1.901 1.00 0.00 O ATOM 316 CB VAL A 20 3.167 -1.232 -4.953 1.00 0.00 C ATOM 317 CG1 VAL A 20 3.281 -0.518 -6.287 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.371 -0.905 -4.073 1.00 0.00 C ATOM 0 H VAL A 20 2.526 0.859 -3.351 1.00 0.00 H new ATOM 0 HA VAL A 20 1.051 -1.061 -4.997 1.00 0.00 H new ATOM 0 HB VAL A 20 3.165 -2.309 -5.121 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.223 -0.787 -6.764 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.451 -0.813 -6.930 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.250 0.560 -6.127 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.288 -1.181 -4.594 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.384 0.163 -3.856 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.302 -1.464 -3.140 1.00 0.00 H new ATOM 328 N CYS A 21 0.901 -2.790 -3.205 1.00 0.00 N ATOM 329 CA CYS A 21 0.634 -3.718 -2.138 1.00 0.00 C ATOM 330 C CYS A 21 1.944 -4.368 -1.781 1.00 0.00 C ATOM 331 O CYS A 21 2.511 -5.120 -2.569 1.00 0.00 O ATOM 332 CB CYS A 21 -0.404 -4.763 -2.593 1.00 0.00 C ATOM 333 SG CYS A 21 -1.019 -5.922 -1.297 1.00 0.00 S ATOM 0 H CYS A 21 0.500 -3.062 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 21 0.217 -3.212 -1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.260 -4.235 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.034 -5.352 -3.399 1.00 0.00 H new ATOM 338 N ARG A 22 2.443 -4.041 -0.630 1.00 0.00 N ATOM 339 CA ARG A 22 3.715 -4.493 -0.223 1.00 0.00 C ATOM 340 C ARG A 22 3.678 -4.730 1.299 1.00 0.00 C ATOM 341 O ARG A 22 2.561 -4.684 1.925 1.00 0.00 O ATOM 342 CB ARG A 22 4.716 -3.391 -0.588 1.00 0.00 C ATOM 343 CG ARG A 22 6.062 -3.868 -1.087 1.00 0.00 C ATOM 344 CD ARG A 22 5.952 -4.574 -2.435 1.00 0.00 C ATOM 345 NE ARG A 22 7.271 -4.937 -2.955 1.00 0.00 N ATOM 346 CZ ARG A 22 7.519 -5.533 -4.125 1.00 0.00 C ATOM 347 NH1 ARG A 22 6.526 -5.858 -4.944 1.00 0.00 N ATOM 348 NH2 ARG A 22 8.768 -5.782 -4.482 1.00 0.00 N ATOM 0 H ARG A 22 1.967 -3.448 0.051 1.00 0.00 H new ATOM 0 HA ARG A 22 4.003 -5.426 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.268 -2.758 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.875 -2.765 0.290 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.738 -3.018 -1.177 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.500 -4.548 -0.356 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.341 -5.471 -2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.444 -3.924 -3.148 1.00 0.00 H new ATOM 0 HE ARG A 22 8.076 -4.714 -2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.562 -5.653 -4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.727 -6.313 -5.835 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.537 -5.519 -3.865 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.962 -6.237 -5.374 1.00 0.00 H new ATOM 362 N LEU A 23 4.880 -4.965 1.896 1.00 0.00 N ATOM 363 CA LEU A 23 5.056 -5.200 3.350 1.00 0.00 C ATOM 364 C LEU A 23 4.288 -4.152 4.112 1.00 0.00 C ATOM 365 O LEU A 23 3.554 -4.449 5.055 1.00 0.00 O ATOM 366 CB LEU A 23 6.543 -5.109 3.718 1.00 0.00 C ATOM 367 CG LEU A 23 7.491 -6.066 2.988 1.00 0.00 C ATOM 368 CD1 LEU A 23 8.929 -5.789 3.390 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.128 -7.519 3.276 1.00 0.00 C ATOM 0 H LEU A 23 5.756 -4.996 1.375 1.00 0.00 H new ATOM 0 HA LEU A 23 4.686 -6.193 3.605 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.878 -4.089 3.531 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.640 -5.285 4.789 1.00 0.00 H new ATOM 0 HG LEU A 23 7.387 -5.898 1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.592 -6.476 2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.188 -4.763 3.129 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.040 -5.929 4.465 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.816 -8.178 2.746 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.199 -7.706 4.347 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.109 -7.713 2.941 1.00 0.00 H new ATOM 381 N TRP A 24 4.450 -2.941 3.662 1.00 0.00 N ATOM 382 CA TRP A 24 3.681 -1.834 4.096 1.00 0.00 C ATOM 383 C TRP A 24 3.239 -1.143 2.817 1.00 0.00 C ATOM 384 O TRP A 24 3.862 -1.392 1.768 1.00 0.00 O ATOM 385 CB TRP A 24 4.490 -0.887 5.023 1.00 0.00 C ATOM 386 CG TRP A 24 5.611 -0.157 4.354 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.516 1.024 3.718 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.988 -0.549 4.270 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.737 1.397 3.215 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.657 0.454 3.542 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.715 -1.646 4.729 1.00 0.00 C ATOM 392 CZ2 TRP A 24 9.016 0.391 3.266 1.00 0.00 C ATOM 393 CZ3 TRP A 24 9.067 -1.708 4.455 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.706 -0.696 3.729 1.00 0.00 C ATOM 0 H TRP A 24 5.148 -2.700 2.959 1.00 0.00 H new ATOM 0 HA TRP A 24 2.830 -2.145 4.702 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.807 -0.156 5.456 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.897 -1.471 5.848 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.607 1.598 3.617 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.923 2.246 2.681 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.230 -2.432 5.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.510 1.171 2.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.641 -2.552 4.807 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.765 -0.775 3.530 1.00 0.00 H new ATOM 405 N CYS A 25 2.201 -0.339 2.856 1.00 0.00 N ATOM 406 CA CYS A 25 1.746 0.328 1.651 1.00 0.00 C ATOM 407 C CYS A 25 2.771 1.328 1.186 1.00 0.00 C ATOM 408 O CYS A 25 3.030 2.354 1.839 1.00 0.00 O ATOM 409 CB CYS A 25 0.369 0.951 1.837 1.00 0.00 C ATOM 410 SG CYS A 25 -0.954 -0.292 2.017 1.00 0.00 S ATOM 0 H CYS A 25 1.660 -0.131 3.695 1.00 0.00 H new ATOM 0 HA CYS A 25 1.636 -0.420 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.382 1.591 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.146 1.590 0.982 1.00 0.00 H new ATOM 415 N LYS A 26 3.353 1.028 0.058 1.00 0.00 N ATOM 416 CA LYS A 26 4.449 1.785 -0.436 1.00 0.00 C ATOM 417 C LYS A 26 4.019 2.606 -1.610 1.00 0.00 C ATOM 418 O LYS A 26 3.444 2.070 -2.543 1.00 0.00 O ATOM 419 CB LYS A 26 5.584 0.829 -0.812 1.00 0.00 C ATOM 420 CG LYS A 26 6.835 1.512 -1.297 1.00 0.00 C ATOM 421 CD LYS A 26 7.978 0.529 -1.449 1.00 0.00 C ATOM 422 CE LYS A 26 9.282 1.235 -1.777 1.00 0.00 C ATOM 423 NZ LYS A 26 9.207 2.009 -3.032 1.00 0.00 N ATOM 0 H LYS A 26 3.074 0.249 -0.539 1.00 0.00 H new ATOM 0 HA LYS A 26 4.807 2.470 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.831 0.218 0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.230 0.151 -1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.640 1.996 -2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.119 2.296 -0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.094 -0.041 -0.527 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.742 -0.185 -2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.546 1.903 -0.957 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.081 0.497 -1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.151 2.373 -3.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.867 1.394 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.550 2.806 -2.910 1.00 0.00 H new ATOM 437 N LYS A 27 4.256 3.902 -1.543 1.00 0.00 N ATOM 438 CA LYS A 27 3.909 4.808 -2.621 1.00 0.00 C ATOM 439 C LYS A 27 4.585 4.441 -3.908 1.00 0.00 C ATOM 440 O LYS A 27 5.712 3.921 -3.934 1.00 0.00 O ATOM 441 CB LYS A 27 4.260 6.256 -2.290 1.00 0.00 C ATOM 442 CG LYS A 27 3.378 6.915 -1.261 1.00 0.00 C ATOM 443 CD LYS A 27 1.944 7.069 -1.747 1.00 0.00 C ATOM 444 CE LYS A 27 1.102 7.860 -0.755 1.00 0.00 C ATOM 445 NZ LYS A 27 1.565 9.250 -0.612 1.00 0.00 N ATOM 0 H LYS A 27 4.694 4.356 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 27 2.830 4.715 -2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.291 6.291 -1.937 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.218 6.841 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.388 6.325 -0.345 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.783 7.896 -1.012 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.938 7.572 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.502 6.084 -1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.062 7.858 -1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.132 7.368 0.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.824 9.817 -0.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.427 9.271 -0.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.771 9.646 -1.551 1.00 0.00 H new