USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 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= 0.356 X(o=0.36,f=-0.13) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -165:sc= -0.0615 (180deg=-0.363) 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+ 168:sc= -0.0289 (180deg=-0.202) USER MOD Single : A 16 CYS SG : rot 90:sc= 0.863 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 142:sc= -0.837 (180deg=-1.36) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 0 (180deg=-1.65e-05) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.459 1.686 2.055 1.00 0.00 N ATOM 35 CA GLN A 3 -5.276 1.542 2.867 1.00 0.00 C ATOM 36 C GLN A 3 -4.380 2.720 2.609 1.00 0.00 C ATOM 37 O GLN A 3 -4.172 3.108 1.446 1.00 0.00 O ATOM 38 CB GLN A 3 -4.493 0.261 2.548 1.00 0.00 C ATOM 39 CG GLN A 3 -5.216 -1.046 2.824 1.00 0.00 C ATOM 40 CD GLN A 3 -5.646 -1.192 4.265 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.756 -0.811 4.631 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.780 -1.717 5.095 1.00 0.00 N ATOM 0 HA GLN A 3 -5.592 1.487 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -4.212 0.283 1.495 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.568 0.271 3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.093 -1.112 2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.564 -1.878 2.560 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.868 -2.022 4.755 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.017 -1.821 6.082 1.00 0.00 H new ATOM 51 N LYS A 4 -3.876 3.303 3.655 1.00 0.00 N ATOM 52 CA LYS A 4 -2.975 4.412 3.526 1.00 0.00 C ATOM 53 C LYS A 4 -1.552 3.920 3.477 1.00 0.00 C ATOM 54 O LYS A 4 -1.256 2.809 3.889 1.00 0.00 O ATOM 55 CB LYS A 4 -3.119 5.404 4.679 1.00 0.00 C ATOM 56 CG LYS A 4 -4.459 6.095 4.765 1.00 0.00 C ATOM 57 CD LYS A 4 -4.452 7.149 5.855 1.00 0.00 C ATOM 58 CE LYS A 4 -5.791 7.851 5.954 1.00 0.00 C ATOM 59 NZ LYS A 4 -5.757 8.947 6.938 1.00 0.00 N ATOM 0 H LYS A 4 -4.075 3.027 4.617 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.229 4.926 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.938 4.877 5.616 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.342 6.162 4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.697 6.558 3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.239 5.361 4.967 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.212 6.684 6.811 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.670 7.881 5.651 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.068 8.247 4.977 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.560 7.132 6.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.690 9.405 6.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.517 8.565 7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.040 9.646 6.655 1.00 0.00 H new ATOM 73 N TRP A 5 -0.682 4.782 3.023 1.00 0.00 N ATOM 74 CA TRP A 5 0.757 4.536 2.921 1.00 0.00 C ATOM 75 C TRP A 5 1.364 4.296 4.308 1.00 0.00 C ATOM 76 O TRP A 5 2.383 3.644 4.454 1.00 0.00 O ATOM 77 CB TRP A 5 1.423 5.759 2.271 1.00 0.00 C ATOM 78 CG TRP A 5 1.216 7.032 3.053 1.00 0.00 C ATOM 79 CD1 TRP A 5 2.073 7.586 3.957 1.00 0.00 C ATOM 80 CD2 TRP A 5 0.065 7.889 3.022 1.00 0.00 C ATOM 81 NE1 TRP A 5 1.521 8.719 4.493 1.00 0.00 N ATOM 82 CE2 TRP A 5 0.296 8.927 3.938 1.00 0.00 C ATOM 83 CE3 TRP A 5 -1.140 7.878 2.312 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -0.623 9.935 4.161 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -2.049 8.883 2.538 1.00 0.00 C ATOM 86 CH2 TRP A 5 -1.785 9.897 3.455 1.00 0.00 C ATOM 0 H TRP A 5 -0.951 5.711 2.699 1.00 0.00 H new ATOM 0 HA TRP A 5 0.927 3.647 2.314 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.492 5.572 2.170 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.025 5.889 1.264 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.045 7.190 4.213 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.959 9.313 5.197 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.352 7.094 1.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.425 10.725 4.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.983 8.887 1.996 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.521 10.672 3.609 1.00 0.00 H new ATOM 97 N MET A 6 0.711 4.851 5.313 1.00 0.00 N ATOM 98 CA MET A 6 1.135 4.728 6.698 1.00 0.00 C ATOM 99 C MET A 6 0.742 3.367 7.256 1.00 0.00 C ATOM 100 O MET A 6 1.161 2.985 8.350 1.00 0.00 O ATOM 101 CB MET A 6 0.518 5.853 7.550 1.00 0.00 C ATOM 102 CG MET A 6 -1.002 5.844 7.594 1.00 0.00 C ATOM 103 SD MET A 6 -1.713 7.204 8.542 1.00 0.00 S ATOM 104 CE MET A 6 -1.040 6.897 10.176 1.00 0.00 C ATOM 0 H MET A 6 -0.137 5.405 5.191 1.00 0.00 H new ATOM 0 HA MET A 6 2.221 4.818 6.736 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.900 5.773 8.568 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.853 6.814 7.159 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.386 5.885 6.575 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.338 4.900 8.023 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.591 7.483 10.912 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.131 5.837 10.414 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.011 7.184 10.196 1.00 0.00 H new ATOM 114 N TRP A 7 -0.063 2.645 6.509 1.00 0.00 N ATOM 115 CA TRP A 7 -0.509 1.341 6.916 1.00 0.00 C ATOM 116 C TRP A 7 0.177 0.307 6.046 1.00 0.00 C ATOM 117 O TRP A 7 1.080 0.637 5.252 1.00 0.00 O ATOM 118 CB TRP A 7 -2.044 1.201 6.812 1.00 0.00 C ATOM 119 CG TRP A 7 -2.824 2.214 7.606 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.414 2.906 8.709 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.171 2.619 7.366 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.406 3.756 9.127 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.499 3.589 8.326 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.123 2.264 6.425 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.744 4.207 8.362 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.360 2.872 6.461 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.659 3.837 7.422 1.00 0.00 C ATOM 0 H TRP A 7 -0.424 2.949 5.605 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.248 1.189 7.963 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.332 1.281 5.764 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.327 0.202 7.145 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.450 2.800 9.183 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.338 4.407 9.909 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.900 1.521 5.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.977 4.953 9.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.109 2.596 5.733 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.635 4.300 7.422 1.00 0.00 H new ATOM 138 N THR A 8 -0.227 -0.913 6.172 1.00 0.00 N ATOM 139 CA THR A 8 0.395 -1.977 5.453 1.00 0.00 C ATOM 140 C THR A 8 -0.681 -2.729 4.645 1.00 0.00 C ATOM 141 O THR A 8 -1.879 -2.418 4.786 1.00 0.00 O ATOM 142 CB THR A 8 1.098 -2.927 6.465 1.00 0.00 C ATOM 143 OG1 THR A 8 0.136 -3.456 7.400 1.00 0.00 O ATOM 144 CG2 THR A 8 2.190 -2.191 7.254 1.00 0.00 C ATOM 0 H THR A 8 -0.997 -1.202 6.776 1.00 0.00 H new ATOM 0 HA THR A 8 1.143 -1.590 4.762 1.00 0.00 H new ATOM 0 HB THR A 8 1.554 -3.735 5.893 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.588 -4.054 8.031 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.662 -2.882 7.953 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.939 -1.804 6.564 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.745 -1.364 7.807 1.00 0.00 H new ATOM 152 N CYS A 9 -0.306 -3.678 3.779 1.00 0.00 N ATOM 153 CA CYS A 9 -1.331 -4.433 3.104 1.00 0.00 C ATOM 154 C CYS A 9 -0.950 -5.901 2.980 1.00 0.00 C ATOM 155 O CYS A 9 0.126 -6.319 3.461 1.00 0.00 O ATOM 156 CB CYS A 9 -1.709 -3.808 1.758 1.00 0.00 C ATOM 157 SG CYS A 9 -0.388 -3.743 0.529 1.00 0.00 S ATOM 0 H CYS A 9 0.656 -3.923 3.546 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.228 -4.392 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.544 -4.370 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.065 -2.793 1.936 1.00 0.00 H new ATOM 162 N ASP A 10 -1.827 -6.680 2.390 1.00 0.00 N ATOM 163 CA ASP A 10 -1.656 -8.112 2.252 1.00 0.00 C ATOM 164 C ASP A 10 -2.573 -8.563 1.103 1.00 0.00 C ATOM 165 O ASP A 10 -2.953 -7.740 0.268 1.00 0.00 O ATOM 166 CB ASP A 10 -2.041 -8.787 3.598 1.00 0.00 C ATOM 167 CG ASP A 10 -1.780 -10.273 3.645 1.00 0.00 C ATOM 168 OD1 ASP A 10 -0.626 -10.685 3.759 1.00 0.00 O ATOM 169 OD2 ASP A 10 -2.750 -11.059 3.563 1.00 0.00 O ATOM 0 H ASP A 10 -2.696 -6.332 1.984 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.627 -8.391 2.023 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.486 -8.307 4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.099 -8.610 3.790 1.00 0.00 H new ATOM 174 N SER A 11 -2.905 -9.817 1.034 1.00 0.00 N ATOM 175 CA SER A 11 -3.793 -10.305 0.032 1.00 0.00 C ATOM 176 C SER A 11 -5.233 -9.999 0.449 1.00 0.00 C ATOM 177 O SER A 11 -6.105 -9.782 -0.391 1.00 0.00 O ATOM 178 CB SER A 11 -3.568 -11.800 -0.131 1.00 0.00 C ATOM 179 OG SER A 11 -2.179 -12.069 -0.313 1.00 0.00 O ATOM 0 H SER A 11 -2.563 -10.531 1.677 1.00 0.00 H new ATOM 0 HA SER A 11 -3.606 -9.819 -0.926 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.937 -12.329 0.748 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.133 -12.170 -0.986 1.00 0.00 H new ATOM 0 HG SER A 11 -2.043 -13.034 -0.415 1.00 0.00 H new ATOM 185 N GLU A 12 -5.466 -9.963 1.762 1.00 0.00 N ATOM 186 CA GLU A 12 -6.786 -9.655 2.280 1.00 0.00 C ATOM 187 C GLU A 12 -7.046 -8.142 2.243 1.00 0.00 C ATOM 188 O GLU A 12 -8.114 -7.696 1.834 1.00 0.00 O ATOM 189 CB GLU A 12 -7.007 -10.258 3.681 1.00 0.00 C ATOM 190 CG GLU A 12 -6.005 -9.828 4.738 1.00 0.00 C ATOM 191 CD GLU A 12 -6.309 -10.412 6.092 1.00 0.00 C ATOM 192 OE1 GLU A 12 -5.662 -11.396 6.486 1.00 0.00 O ATOM 193 OE2 GLU A 12 -7.214 -9.894 6.788 1.00 0.00 O ATOM 0 H GLU A 12 -4.760 -10.143 2.476 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.522 -10.126 1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.007 -9.988 4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.980 -11.345 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.005 -10.133 4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.000 -8.740 4.808 1.00 0.00 H new ATOM 200 N ARG A 13 -6.083 -7.354 2.694 1.00 0.00 N ATOM 201 CA ARG A 13 -6.189 -5.914 2.579 1.00 0.00 C ATOM 202 C ARG A 13 -5.406 -5.455 1.403 1.00 0.00 C ATOM 203 O ARG A 13 -4.189 -5.518 1.406 1.00 0.00 O ATOM 204 CB ARG A 13 -5.692 -5.176 3.821 1.00 0.00 C ATOM 205 CG ARG A 13 -6.554 -5.298 5.063 1.00 0.00 C ATOM 206 CD ARG A 13 -7.946 -4.682 4.885 1.00 0.00 C ATOM 207 NE ARG A 13 -8.805 -5.518 4.042 1.00 0.00 N ATOM 208 CZ ARG A 13 -9.883 -5.124 3.362 1.00 0.00 C ATOM 209 NH1 ARG A 13 -10.278 -3.853 3.378 1.00 0.00 N ATOM 210 NH2 ARG A 13 -10.549 -6.010 2.649 1.00 0.00 N ATOM 0 H ARG A 13 -5.227 -7.686 3.139 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.248 -5.683 2.464 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.693 -5.542 4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.594 -4.119 3.575 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.659 -6.351 5.325 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.051 -4.811 5.898 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.413 -4.549 5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.851 -3.692 4.439 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.552 -6.503 3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.754 -3.163 3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.105 -3.569 2.852 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.238 -6.981 2.623 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.375 -5.725 2.123 1.00 0.00 H new ATOM 224 N LYS A 14 -6.079 -4.990 0.421 1.00 0.00 N ATOM 225 CA LYS A 14 -5.423 -4.491 -0.757 1.00 0.00 C ATOM 226 C LYS A 14 -5.129 -3.041 -0.599 1.00 0.00 C ATOM 227 O LYS A 14 -5.956 -2.271 -0.099 1.00 0.00 O ATOM 228 CB LYS A 14 -6.241 -4.734 -2.016 1.00 0.00 C ATOM 229 CG LYS A 14 -6.379 -6.192 -2.377 1.00 0.00 C ATOM 230 CD LYS A 14 -5.039 -6.805 -2.758 1.00 0.00 C ATOM 231 CE LYS A 14 -5.172 -8.277 -3.120 1.00 0.00 C ATOM 232 NZ LYS A 14 -6.085 -8.499 -4.257 1.00 0.00 N ATOM 0 H LYS A 14 -7.097 -4.938 0.396 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.488 -5.040 -0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.235 -4.306 -1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.777 -4.205 -2.848 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.803 -6.738 -1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.077 -6.297 -3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.617 -6.260 -3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.341 -6.697 -1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.188 -8.678 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.535 -8.830 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.988 -9.478 -4.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.066 -8.333 -3.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.846 -7.842 -5.027 1.00 0.00 H new ATOM 246 N CYS A 15 -3.963 -2.671 -1.001 1.00 0.00 N ATOM 247 CA CYS A 15 -3.554 -1.301 -0.890 1.00 0.00 C ATOM 248 C CYS A 15 -4.091 -0.539 -2.082 1.00 0.00 C ATOM 249 O CYS A 15 -4.342 -1.128 -3.149 1.00 0.00 O ATOM 250 CB CYS A 15 -2.035 -1.173 -0.789 1.00 0.00 C ATOM 251 SG CYS A 15 -1.455 0.440 -0.167 1.00 0.00 S ATOM 0 H CYS A 15 -3.269 -3.295 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.961 -0.878 0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.659 -1.958 -0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.602 -1.346 -1.774 1.00 0.00 H new ATOM 256 N CYS A 16 -4.269 0.727 -1.918 1.00 0.00 N ATOM 257 CA CYS A 16 -4.864 1.547 -2.928 1.00 0.00 C ATOM 258 C CYS A 16 -3.840 1.997 -3.953 1.00 0.00 C ATOM 259 O CYS A 16 -2.620 2.000 -3.688 1.00 0.00 O ATOM 260 CB CYS A 16 -5.526 2.728 -2.261 1.00 0.00 C ATOM 261 SG CYS A 16 -6.687 2.215 -0.961 1.00 0.00 S ATOM 0 H CYS A 16 -4.004 1.231 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.612 0.967 -3.469 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.762 3.375 -1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.057 3.316 -3.010 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.059 2.136 0.175 1.00 0.00 H new ATOM 266 N LYS A 17 -4.332 2.351 -5.120 1.00 0.00 N ATOM 267 CA LYS A 17 -3.497 2.809 -6.198 1.00 0.00 C ATOM 268 C LYS A 17 -2.808 4.106 -5.804 1.00 0.00 C ATOM 269 O LYS A 17 -3.382 4.945 -5.094 1.00 0.00 O ATOM 270 CB LYS A 17 -4.309 2.955 -7.483 1.00 0.00 C ATOM 271 CG LYS A 17 -4.946 1.639 -7.925 1.00 0.00 C ATOM 272 CD LYS A 17 -5.706 1.756 -9.237 1.00 0.00 C ATOM 273 CE LYS A 17 -6.876 2.725 -9.145 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.658 2.746 -10.387 1.00 0.00 N ATOM 0 H LYS A 17 -5.327 2.328 -5.344 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.722 2.068 -6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.090 3.700 -7.333 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.662 3.327 -8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.168 0.882 -8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.626 1.292 -7.147 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.024 2.087 -10.020 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.074 0.773 -9.529 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.520 2.441 -8.313 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.504 3.727 -8.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.447 3.417 -10.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.048 3.041 -11.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.034 1.795 -10.577 1.00 0.00 H new ATOM 288 N GLY A 18 -1.584 4.235 -6.222 1.00 0.00 N ATOM 289 CA GLY A 18 -0.751 5.332 -5.822 1.00 0.00 C ATOM 290 C GLY A 18 0.353 4.793 -4.954 1.00 0.00 C ATOM 291 O GLY A 18 1.423 5.404 -4.802 1.00 0.00 O ATOM 0 H GLY A 18 -1.131 3.577 -6.856 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.336 5.833 -6.697 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.335 6.074 -5.277 1.00 0.00 H new ATOM 295 N MET A 19 0.096 3.633 -4.388 1.00 0.00 N ATOM 296 CA MET A 19 1.056 2.919 -3.613 1.00 0.00 C ATOM 297 C MET A 19 1.224 1.546 -4.202 1.00 0.00 C ATOM 298 O MET A 19 0.441 1.126 -5.059 1.00 0.00 O ATOM 299 CB MET A 19 0.651 2.779 -2.122 1.00 0.00 C ATOM 300 CG MET A 19 0.621 4.072 -1.311 1.00 0.00 C ATOM 301 SD MET A 19 -0.791 5.134 -1.657 1.00 0.00 S ATOM 302 CE MET A 19 -2.138 4.097 -1.096 1.00 0.00 C ATOM 0 H MET A 19 -0.806 3.162 -4.462 1.00 0.00 H new ATOM 0 HA MET A 19 1.986 3.487 -3.642 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.338 2.322 -2.076 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.344 2.088 -1.641 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.620 3.821 -0.250 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.537 4.630 -1.506 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.894 4.714 -0.611 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.581 3.583 -1.949 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.760 3.361 -0.386 1.00 0.00 H new ATOM 312 N VAL A 20 2.224 0.867 -3.760 1.00 0.00 N ATOM 313 CA VAL A 20 2.485 -0.482 -4.156 1.00 0.00 C ATOM 314 C VAL A 20 2.110 -1.334 -2.981 1.00 0.00 C ATOM 315 O VAL A 20 2.477 -1.009 -1.833 1.00 0.00 O ATOM 316 CB VAL A 20 3.993 -0.715 -4.472 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.242 -2.132 -4.980 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.520 0.315 -5.455 1.00 0.00 C ATOM 0 H VAL A 20 2.903 1.239 -3.096 1.00 0.00 H new ATOM 0 HA VAL A 20 1.922 -0.719 -5.059 1.00 0.00 H new ATOM 0 HB VAL A 20 4.542 -0.594 -3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.303 -2.262 -5.191 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.933 -2.850 -4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.668 -2.298 -5.892 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.575 0.123 -5.653 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.958 0.250 -6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.406 1.313 -5.032 1.00 0.00 H new ATOM 328 N CYS A 21 1.354 -2.373 -3.224 1.00 0.00 N ATOM 329 CA CYS A 21 0.957 -3.232 -2.157 1.00 0.00 C ATOM 330 C CYS A 21 2.113 -4.158 -1.841 1.00 0.00 C ATOM 331 O CYS A 21 2.771 -4.685 -2.752 1.00 0.00 O ATOM 332 CB CYS A 21 -0.309 -4.015 -2.507 1.00 0.00 C ATOM 333 SG CYS A 21 -1.138 -4.773 -1.063 1.00 0.00 S ATOM 0 H CYS A 21 1.007 -2.637 -4.146 1.00 0.00 H new ATOM 0 HA CYS A 21 0.712 -2.636 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.011 -3.347 -3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.053 -4.799 -3.219 1.00 0.00 H new ATOM 338 N ARG A 22 2.376 -4.312 -0.582 1.00 0.00 N ATOM 339 CA ARG A 22 3.483 -5.057 -0.104 1.00 0.00 C ATOM 340 C ARG A 22 3.225 -5.259 1.393 1.00 0.00 C ATOM 341 O ARG A 22 2.115 -4.905 1.890 1.00 0.00 O ATOM 342 CB ARG A 22 4.760 -4.197 -0.332 1.00 0.00 C ATOM 343 CG ARG A 22 6.095 -4.918 -0.260 1.00 0.00 C ATOM 344 CD ARG A 22 6.216 -5.969 -1.348 1.00 0.00 C ATOM 345 NE ARG A 22 7.552 -6.561 -1.377 1.00 0.00 N ATOM 346 CZ ARG A 22 7.914 -7.623 -2.100 1.00 0.00 C ATOM 347 NH1 ARG A 22 7.004 -8.316 -2.777 1.00 0.00 N ATOM 348 NH2 ARG A 22 9.184 -8.007 -2.119 1.00 0.00 N ATOM 0 H ARG A 22 1.805 -3.908 0.160 1.00 0.00 H new ATOM 0 HA ARG A 22 3.614 -6.017 -0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.681 -3.726 -1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.766 -3.396 0.407 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.906 -4.196 -0.358 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.204 -5.389 0.717 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.474 -6.751 -1.184 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.996 -5.519 -2.316 1.00 0.00 H new ATOM 0 HE ARG A 22 8.268 -6.126 -0.796 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.023 -8.037 -2.746 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.286 -9.127 -3.328 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.881 -7.491 -1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.463 -8.818 -2.671 1.00 0.00 H new ATOM 362 N LEU A 23 4.217 -5.803 2.112 1.00 0.00 N ATOM 363 CA LEU A 23 4.169 -5.960 3.566 1.00 0.00 C ATOM 364 C LEU A 23 3.733 -4.649 4.231 1.00 0.00 C ATOM 365 O LEU A 23 3.091 -4.660 5.262 1.00 0.00 O ATOM 366 CB LEU A 23 5.544 -6.407 4.092 1.00 0.00 C ATOM 367 CG LEU A 23 5.675 -6.606 5.610 1.00 0.00 C ATOM 368 CD1 LEU A 23 4.755 -7.718 6.102 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.119 -6.900 5.985 1.00 0.00 C ATOM 0 H LEU A 23 5.081 -6.148 1.694 1.00 0.00 H new ATOM 0 HA LEU A 23 3.436 -6.727 3.815 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.806 -7.345 3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.283 -5.668 3.781 1.00 0.00 H new ATOM 0 HG LEU A 23 5.370 -5.680 6.099 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.870 -7.835 7.180 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.720 -7.462 5.873 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.016 -8.653 5.605 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.194 -7.038 7.064 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.449 -7.807 5.479 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.751 -6.065 5.681 1.00 0.00 H new ATOM 381 N TRP A 24 4.069 -3.540 3.598 1.00 0.00 N ATOM 382 CA TRP A 24 3.625 -2.239 4.005 1.00 0.00 C ATOM 383 C TRP A 24 3.201 -1.501 2.732 1.00 0.00 C ATOM 384 O TRP A 24 3.580 -1.930 1.638 1.00 0.00 O ATOM 385 CB TRP A 24 4.739 -1.466 4.742 1.00 0.00 C ATOM 386 CG TRP A 24 5.883 -1.049 3.872 1.00 0.00 C ATOM 387 CD1 TRP A 24 6.046 0.168 3.307 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.006 -1.839 3.461 1.00 0.00 C ATOM 389 NE1 TRP A 24 7.206 0.196 2.565 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.809 -1.027 2.644 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.407 -3.150 3.707 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.987 -1.486 2.071 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.577 -3.605 3.139 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.356 -2.774 2.329 1.00 0.00 C ATOM 0 H TRP A 24 4.669 -3.528 2.773 1.00 0.00 H new ATOM 0 HA TRP A 24 2.795 -2.322 4.706 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.305 -0.578 5.201 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.122 -2.088 5.551 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.365 0.998 3.421 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.557 0.998 2.042 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.811 -3.799 4.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.590 -0.846 1.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.897 -4.620 3.323 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.269 -3.159 1.899 1.00 0.00 H new ATOM 405 N CYS A 25 2.423 -0.450 2.842 1.00 0.00 N ATOM 406 CA CYS A 25 2.069 0.306 1.659 1.00 0.00 C ATOM 407 C CYS A 25 3.192 1.249 1.279 1.00 0.00 C ATOM 408 O CYS A 25 3.507 2.203 2.002 1.00 0.00 O ATOM 409 CB CYS A 25 0.747 1.061 1.820 1.00 0.00 C ATOM 410 SG CYS A 25 -0.746 0.018 1.701 1.00 0.00 S ATOM 0 H CYS A 25 2.029 -0.103 3.717 1.00 0.00 H new ATOM 0 HA CYS A 25 1.922 -0.409 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.747 1.563 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.693 1.838 1.057 1.00 0.00 H new ATOM 415 N LYS A 26 3.800 0.975 0.161 1.00 0.00 N ATOM 416 CA LYS A 26 4.913 1.749 -0.312 1.00 0.00 C ATOM 417 C LYS A 26 4.424 2.797 -1.288 1.00 0.00 C ATOM 418 O LYS A 26 3.788 2.459 -2.265 1.00 0.00 O ATOM 419 CB LYS A 26 5.922 0.827 -1.001 1.00 0.00 C ATOM 420 CG LYS A 26 7.159 1.536 -1.544 1.00 0.00 C ATOM 421 CD LYS A 26 8.075 0.584 -2.304 1.00 0.00 C ATOM 422 CE LYS A 26 8.573 -0.552 -1.423 1.00 0.00 C ATOM 423 NZ LYS A 26 9.528 -1.420 -2.127 1.00 0.00 N ATOM 0 H LYS A 26 3.537 0.204 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 26 5.396 2.243 0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.239 0.062 -0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.423 0.313 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.852 2.347 -2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.710 1.988 -0.719 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.540 0.172 -3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.927 1.138 -2.698 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.047 -0.139 -0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.724 -1.147 -1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.841 -2.180 -1.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.069 -1.836 -2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.351 -0.859 -2.428 1.00 0.00 H new ATOM 437 N LYS A 27 4.698 4.055 -1.018 1.00 0.00 N ATOM 438 CA LYS A 27 4.315 5.126 -1.925 1.00 0.00 C ATOM 439 C LYS A 27 5.109 5.021 -3.194 1.00 0.00 C ATOM 440 O LYS A 27 6.330 4.837 -3.154 1.00 0.00 O ATOM 441 CB LYS A 27 4.548 6.495 -1.312 1.00 0.00 C ATOM 442 CG LYS A 27 3.703 6.785 -0.084 1.00 0.00 C ATOM 443 CD LYS A 27 3.999 8.157 0.529 1.00 0.00 C ATOM 444 CE LYS A 27 3.777 9.312 -0.453 1.00 0.00 C ATOM 445 NZ LYS A 27 2.382 9.392 -0.973 1.00 0.00 N ATOM 0 H LYS A 27 5.185 4.366 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 27 3.250 5.018 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.601 6.585 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.345 7.256 -2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.648 6.732 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.880 6.012 0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.364 8.303 1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.031 8.178 0.878 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.026 10.251 0.041 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.463 9.201 -1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.298 10.204 -1.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.152 8.517 -1.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.722 9.511 -0.178 1.00 0.00 H new