USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.779 K(o=0.78,f=-0.27) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.917 K(o=0.92,f=-7.2!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 170:sc= 0 (180deg=-0.156) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.652 -2.891 -1.617 1.00 0.00 N ATOM 25 CA TYR A 3 -1.317 -3.852 -0.728 1.00 0.00 C ATOM 26 C TYR A 3 -2.609 -3.403 -0.033 1.00 0.00 C ATOM 27 O TYR A 3 -2.875 -3.759 1.114 1.00 0.00 O ATOM 28 CB TYR A 3 -0.306 -4.625 0.140 1.00 0.00 C ATOM 29 CG TYR A 3 0.609 -5.495 -0.695 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.975 -5.169 -0.786 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.072 -6.512 -1.504 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.801 -5.821 -1.723 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.884 -7.134 -2.465 1.00 0.00 C ATOM 34 CZ TYR A 3 2.242 -6.784 -2.588 1.00 0.00 C ATOM 35 OH TYR A 3 2.968 -7.313 -3.606 1.00 0.00 O ATOM 0 HA TYR A 3 -1.757 -4.585 -1.404 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.292 -3.919 0.716 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.844 -5.247 0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.392 -4.415 -0.134 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.959 -6.813 -1.387 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.853 -5.585 -1.778 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.464 -7.887 -3.115 1.00 0.00 H new ATOM 0 HH TYR A 3 2.420 -7.961 -4.096 1.00 0.00 H new ATOM 45 N CYS A 4 -3.400 -2.588 -0.743 1.00 0.00 N ATOM 46 CA CYS A 4 -4.456 -1.783 -0.136 1.00 0.00 C ATOM 47 C CYS A 4 -5.858 -1.897 -0.782 1.00 0.00 C ATOM 48 O CYS A 4 -6.811 -2.282 -0.103 1.00 0.00 O ATOM 49 CB CYS A 4 -3.943 -0.341 0.028 1.00 0.00 C ATOM 50 SG CYS A 4 -2.811 0.410 -1.189 1.00 0.00 S ATOM 0 H CYS A 4 -3.322 -2.472 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.660 -2.205 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.820 0.303 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.447 -0.289 0.997 1.00 0.00 H new ATOM 55 N GLN A 5 -6.011 -1.673 -2.092 1.00 0.00 N ATOM 56 CA GLN A 5 -7.308 -1.782 -2.794 1.00 0.00 C ATOM 57 C GLN A 5 -7.891 -3.202 -2.765 1.00 0.00 C ATOM 58 O GLN A 5 -9.109 -3.379 -2.740 1.00 0.00 O ATOM 59 CB GLN A 5 -7.170 -1.192 -4.215 1.00 0.00 C ATOM 60 CG GLN A 5 -8.043 -1.770 -5.344 1.00 0.00 C ATOM 61 CD GLN A 5 -7.496 -3.058 -5.963 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.070 -4.134 -5.833 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.279 -3.050 -6.463 1.00 0.00 N ATOM 0 H GLN A 5 -5.239 -1.409 -2.704 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.048 -1.190 -2.256 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.377 -0.124 -4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.128 -1.297 -4.517 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.042 -1.964 -4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.148 -1.020 -6.128 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.782 -2.167 -6.581 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.833 -3.927 -6.733 1.00 0.00 H new ATOM 72 N LYS A 6 -7.020 -4.212 -2.674 1.00 0.00 N ATOM 73 CA LYS A 6 -7.405 -5.613 -2.499 1.00 0.00 C ATOM 74 C LYS A 6 -7.844 -5.953 -1.060 1.00 0.00 C ATOM 75 O LYS A 6 -8.499 -6.975 -0.869 1.00 0.00 O ATOM 76 CB LYS A 6 -6.244 -6.494 -3.016 1.00 0.00 C ATOM 77 CG LYS A 6 -6.616 -7.981 -3.152 1.00 0.00 C ATOM 78 CD LYS A 6 -5.578 -8.797 -3.939 1.00 0.00 C ATOM 79 CE LYS A 6 -6.155 -10.199 -4.162 1.00 0.00 C ATOM 80 NZ LYS A 6 -5.169 -11.163 -4.704 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.010 -4.075 -2.721 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.300 -5.818 -3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.918 -6.119 -3.986 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.397 -6.400 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.729 -8.413 -2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.584 -8.063 -3.647 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.359 -8.318 -4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.639 -8.854 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.541 -10.579 -3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.000 -10.131 -4.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.623 -12.090 -4.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.817 -10.821 -5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.373 -11.255 -4.041 1.00 0.00 H new ATOM 94 N TRP A 7 -7.501 -5.137 -0.051 1.00 0.00 N ATOM 95 CA TRP A 7 -7.166 -5.646 1.294 1.00 0.00 C ATOM 96 C TRP A 7 -7.468 -4.630 2.433 1.00 0.00 C ATOM 97 O TRP A 7 -6.603 -4.325 3.249 1.00 0.00 O ATOM 98 CB TRP A 7 -5.675 -6.046 1.237 1.00 0.00 C ATOM 99 CG TRP A 7 -5.228 -7.147 2.150 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.762 -7.001 3.411 1.00 0.00 C ATOM 101 CD2 TRP A 7 -5.395 -8.587 1.959 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.475 -8.245 3.944 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.867 -9.260 3.099 1.00 0.00 C ATOM 104 CE3 TRP A 7 -5.914 -9.394 0.923 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.822 -10.658 3.192 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -5.866 -10.800 0.999 1.00 0.00 C ATOM 107 CH2 TRP A 7 -5.312 -11.433 2.126 1.00 0.00 C ATOM 0 H TRP A 7 -7.448 -4.122 -0.138 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.795 -6.500 1.543 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.443 -6.340 0.213 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.079 -5.161 1.457 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.634 -6.059 3.923 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.029 -8.392 4.849 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.356 -8.925 0.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.416 -11.134 4.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.257 -11.395 0.187 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.263 -12.511 2.173 1.00 0.00 H new ATOM 118 N MET A 8 -8.697 -4.085 2.500 1.00 0.00 N ATOM 119 CA MET A 8 -9.266 -3.434 3.714 1.00 0.00 C ATOM 120 C MET A 8 -8.378 -2.356 4.398 1.00 0.00 C ATOM 121 O MET A 8 -8.177 -2.335 5.612 1.00 0.00 O ATOM 122 CB MET A 8 -9.759 -4.513 4.697 1.00 0.00 C ATOM 123 CG MET A 8 -10.947 -5.322 4.163 1.00 0.00 C ATOM 124 SD MET A 8 -11.350 -6.758 5.196 1.00 0.00 S ATOM 125 CE MET A 8 -12.766 -7.421 4.282 1.00 0.00 C ATOM 0 H MET A 8 -9.338 -4.080 1.707 1.00 0.00 H new ATOM 0 HA MET A 8 -10.111 -2.841 3.362 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.937 -5.193 4.922 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.045 -4.037 5.635 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.820 -4.673 4.096 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.723 -5.661 3.151 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.139 -8.313 4.785 1.00 0.00 H new ATOM 0 HE2 MET A 8 -13.556 -6.671 4.241 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.457 -7.679 3.269 1.00 0.00 H new ATOM 135 N GLN A 9 -7.804 -1.468 3.587 1.00 0.00 N ATOM 136 CA GLN A 9 -6.633 -0.623 3.885 1.00 0.00 C ATOM 137 C GLN A 9 -6.760 0.546 4.894 1.00 0.00 C ATOM 138 O GLN A 9 -6.031 1.532 4.753 1.00 0.00 O ATOM 139 CB GLN A 9 -6.140 -0.084 2.541 1.00 0.00 C ATOM 140 CG GLN A 9 -7.129 0.903 1.886 1.00 0.00 C ATOM 141 CD GLN A 9 -6.432 2.124 1.302 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.201 2.196 0.105 1.00 0.00 O ATOM 143 NE2 GLN A 9 -5.820 2.946 2.120 1.00 0.00 N ATOM 0 H GLN A 9 -8.161 -1.304 2.646 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.948 -1.283 4.416 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.181 0.414 2.685 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.967 -0.919 1.863 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.680 0.391 1.097 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.860 1.226 2.627 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.003 2.898 3.122 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.161 3.633 1.754 1.00 0.00 H new ATOM 152 N THR A 10 -7.698 0.512 5.839 1.00 0.00 N ATOM 153 CA THR A 10 -7.840 1.503 6.929 1.00 0.00 C ATOM 154 C THR A 10 -7.698 2.966 6.453 1.00 0.00 C ATOM 155 O THR A 10 -6.760 3.686 6.814 1.00 0.00 O ATOM 156 CB THR A 10 -6.899 1.124 8.084 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.073 -0.251 8.370 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.200 1.869 9.379 1.00 0.00 C ATOM 0 H THR A 10 -8.405 -0.222 5.877 1.00 0.00 H new ATOM 0 HA THR A 10 -8.863 1.464 7.304 1.00 0.00 H new ATOM 0 HB THR A 10 -5.890 1.379 7.759 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.478 -0.510 9.104 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.499 1.554 10.152 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.099 2.942 9.214 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.218 1.645 9.699 1.00 0.00 H new ATOM 166 N CYS A 11 -8.545 3.353 5.494 1.00 0.00 N ATOM 167 CA CYS A 11 -8.515 4.642 4.806 1.00 0.00 C ATOM 168 C CYS A 11 -9.069 5.784 5.678 1.00 0.00 C ATOM 169 O CYS A 11 -10.237 6.164 5.592 1.00 0.00 O ATOM 170 CB CYS A 11 -9.190 4.520 3.432 1.00 0.00 C ATOM 171 SG CYS A 11 -8.654 5.827 2.298 1.00 0.00 S ATOM 0 H CYS A 11 -9.299 2.751 5.165 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.477 4.920 4.626 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.959 3.547 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.272 4.566 3.554 1.00 0.00 H new ATOM 176 N ASP A 12 -8.211 6.274 6.569 1.00 0.00 N ATOM 177 CA ASP A 12 -8.345 7.540 7.292 1.00 0.00 C ATOM 178 C ASP A 12 -8.257 8.822 6.438 1.00 0.00 C ATOM 179 O ASP A 12 -7.747 8.793 5.319 1.00 0.00 O ATOM 180 CB ASP A 12 -7.315 7.546 8.433 1.00 0.00 C ATOM 181 CG ASP A 12 -7.710 6.638 9.593 1.00 0.00 C ATOM 182 OD1 ASP A 12 -6.845 5.885 10.092 1.00 0.00 O ATOM 183 OD2 ASP A 12 -8.881 6.693 10.035 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.358 5.774 6.821 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.366 7.577 7.672 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.347 7.230 8.044 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.193 8.565 8.801 1.00 0.00 H new ATOM 188 N SER A 13 -8.650 9.975 6.989 1.00 0.00 N ATOM 189 CA SER A 13 -8.673 11.279 6.296 1.00 0.00 C ATOM 190 C SER A 13 -7.309 11.760 5.752 1.00 0.00 C ATOM 191 O SER A 13 -7.238 12.348 4.670 1.00 0.00 O ATOM 192 CB SER A 13 -9.302 12.314 7.237 1.00 0.00 C ATOM 193 OG SER A 13 -9.169 13.621 6.720 1.00 0.00 O ATOM 0 H SER A 13 -8.971 10.035 7.955 1.00 0.00 H new ATOM 0 HA SER A 13 -9.274 11.152 5.396 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.357 12.083 7.382 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.825 12.257 8.216 1.00 0.00 H new ATOM 0 HG SER A 13 -9.580 14.261 7.338 1.00 0.00 H new ATOM 199 N GLU A 14 -6.202 11.452 6.433 1.00 0.00 N ATOM 200 CA GLU A 14 -4.830 11.674 5.933 1.00 0.00 C ATOM 201 C GLU A 14 -4.385 10.682 4.849 1.00 0.00 C ATOM 202 O GLU A 14 -3.383 10.909 4.164 1.00 0.00 O ATOM 203 CB GLU A 14 -3.844 11.533 7.110 1.00 0.00 C ATOM 204 CG GLU A 14 -3.699 12.801 7.955 1.00 0.00 C ATOM 205 CD GLU A 14 -2.956 13.934 7.237 1.00 0.00 C ATOM 206 OE1 GLU A 14 -2.529 13.776 6.070 1.00 0.00 O ATOM 207 OE2 GLU A 14 -2.809 15.017 7.843 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.227 11.034 7.363 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.830 12.670 5.489 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.175 10.717 7.752 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.865 11.255 6.719 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.690 13.152 8.242 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.169 12.556 8.875 1.00 0.00 H new ATOM 214 N ARG A 15 -5.013 9.503 4.814 1.00 0.00 N ATOM 215 CA ARG A 15 -4.387 8.261 4.361 1.00 0.00 C ATOM 216 C ARG A 15 -4.617 8.016 2.873 1.00 0.00 C ATOM 217 O ARG A 15 -5.734 8.114 2.368 1.00 0.00 O ATOM 218 CB ARG A 15 -4.883 7.114 5.255 1.00 0.00 C ATOM 219 CG ARG A 15 -3.898 5.938 5.345 1.00 0.00 C ATOM 220 CD ARG A 15 -4.375 4.819 4.397 1.00 0.00 C ATOM 221 NE ARG A 15 -3.370 3.752 4.488 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.187 2.983 5.547 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.005 2.924 6.561 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.115 2.257 5.612 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.984 9.385 5.104 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.304 8.331 4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.069 7.499 6.257 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.836 6.751 4.871 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.895 6.264 5.070 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.844 5.568 6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.359 4.453 4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.463 5.186 3.374 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.772 3.593 3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.850 3.495 6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.800 2.306 7.346 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.432 2.286 4.855 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.954 1.656 6.421 1.00 0.00 H new ATOM 238 N LYS A 16 -3.541 7.627 2.180 1.00 0.00 N ATOM 239 CA LYS A 16 -3.548 7.384 0.732 1.00 0.00 C ATOM 240 C LYS A 16 -4.474 6.219 0.368 1.00 0.00 C ATOM 241 O LYS A 16 -4.360 5.119 0.913 1.00 0.00 O ATOM 242 CB LYS A 16 -2.109 7.226 0.195 1.00 0.00 C ATOM 243 CG LYS A 16 -1.334 5.992 0.701 1.00 0.00 C ATOM 244 CD LYS A 16 0.172 6.049 0.384 1.00 0.00 C ATOM 245 CE LYS A 16 0.473 6.126 -1.121 1.00 0.00 C ATOM 246 NZ LYS A 16 1.933 6.115 -1.391 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.631 7.470 2.613 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.964 8.257 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.150 7.184 -0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.543 8.120 0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.469 5.903 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.759 5.095 0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.608 6.916 0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.658 5.166 0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.003 5.284 -1.630 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.034 7.034 -1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.097 6.168 -2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.378 6.932 -0.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.348 5.237 -1.019 1.00 0.00 H new ATOM 260 N CYS A 17 -5.361 6.455 -0.594 1.00 0.00 N ATOM 261 CA CYS A 17 -6.296 5.455 -1.099 1.00 0.00 C ATOM 262 C CYS A 17 -5.718 4.790 -2.354 1.00 0.00 C ATOM 263 O CYS A 17 -5.333 5.476 -3.300 1.00 0.00 O ATOM 264 CB CYS A 17 -7.654 6.119 -1.326 1.00 0.00 C ATOM 265 SG CYS A 17 -9.006 5.003 -1.775 1.00 0.00 S ATOM 0 H CYS A 17 -5.452 7.362 -1.052 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.447 4.655 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.934 6.652 -0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.546 6.865 -2.113 1.00 0.00 H new ATOM 270 N CYS A 18 -5.618 3.459 -2.349 1.00 0.00 N ATOM 271 CA CYS A 18 -4.681 2.700 -3.183 1.00 0.00 C ATOM 272 C CYS A 18 -4.666 3.099 -4.669 1.00 0.00 C ATOM 273 O CYS A 18 -3.628 3.534 -5.162 1.00 0.00 O ATOM 274 CB CYS A 18 -5.003 1.213 -3.042 1.00 0.00 C ATOM 275 SG CYS A 18 -3.581 0.101 -3.039 1.00 0.00 S ATOM 0 H CYS A 18 -6.197 2.866 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.680 2.934 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.558 1.066 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.665 0.924 -3.858 1.00 0.00 H new ATOM 280 N GLU A 19 -5.820 3.058 -5.344 1.00 0.00 N ATOM 281 CA GLU A 19 -6.004 3.521 -6.735 1.00 0.00 C ATOM 282 C GLU A 19 -6.892 4.789 -6.774 1.00 0.00 C ATOM 283 O GLU A 19 -7.694 4.966 -7.687 1.00 0.00 O ATOM 284 CB GLU A 19 -6.547 2.407 -7.670 1.00 0.00 C ATOM 285 CG GLU A 19 -6.345 0.944 -7.257 1.00 0.00 C ATOM 286 CD GLU A 19 -4.906 0.423 -7.288 1.00 0.00 C ATOM 287 OE1 GLU A 19 -4.706 -0.707 -6.792 1.00 0.00 O ATOM 288 OE2 GLU A 19 -3.981 1.110 -7.789 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.679 2.693 -4.932 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.019 3.783 -7.122 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.617 2.572 -7.795 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.087 2.542 -8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.733 0.817 -6.246 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.950 0.317 -7.912 1.00 0.00 H new ATOM 295 N GLY A 20 -6.900 5.599 -5.709 1.00 0.00 N ATOM 296 CA GLY A 20 -7.841 6.712 -5.550 1.00 0.00 C ATOM 297 C GLY A 20 -9.309 6.265 -5.503 1.00 0.00 C ATOM 298 O GLY A 20 -10.185 6.936 -6.047 1.00 0.00 O ATOM 0 H GLY A 20 -6.250 5.500 -4.929 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.603 7.251 -4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.708 7.412 -6.375 1.00 0.00 H new ATOM 302 N MET A 21 -9.562 5.065 -4.984 1.00 0.00 N ATOM 303 CA MET A 21 -10.863 4.387 -4.965 1.00 0.00 C ATOM 304 C MET A 21 -11.792 4.881 -3.831 1.00 0.00 C ATOM 305 O MET A 21 -11.685 6.013 -3.359 1.00 0.00 O ATOM 306 CB MET A 21 -10.584 2.871 -4.929 1.00 0.00 C ATOM 307 CG MET A 21 -10.056 2.352 -6.266 1.00 0.00 C ATOM 308 SD MET A 21 -11.307 2.213 -7.571 1.00 0.00 S ATOM 309 CE MET A 21 -10.285 1.496 -8.885 1.00 0.00 C ATOM 0 H MET A 21 -8.830 4.509 -4.542 1.00 0.00 H new ATOM 0 HA MET A 21 -11.428 4.631 -5.864 1.00 0.00 H new ATOM 0 HB2 MET A 21 -9.859 2.655 -4.145 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.500 2.340 -4.671 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.263 3.016 -6.611 1.00 0.00 H new ATOM 0 HG3 MET A 21 -9.605 1.372 -6.108 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.923 1.176 -9.709 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.577 2.243 -9.244 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.739 0.637 -8.494 1.00 0.00 H new ATOM 319 N VAL A 22 -12.760 4.050 -3.437 1.00 0.00 N ATOM 320 CA VAL A 22 -13.797 4.331 -2.436 1.00 0.00 C ATOM 321 C VAL A 22 -13.293 4.396 -0.982 1.00 0.00 C ATOM 322 O VAL A 22 -13.536 3.473 -0.214 1.00 0.00 O ATOM 323 CB VAL A 22 -14.981 3.343 -2.586 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.236 3.919 -1.937 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.353 3.014 -4.033 1.00 0.00 C ATOM 0 H VAL A 22 -12.848 3.112 -3.828 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.143 5.342 -2.649 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.637 2.429 -2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.060 3.214 -2.050 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -16.050 4.093 -0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.496 4.861 -2.420 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.190 2.316 -4.044 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.636 3.929 -4.553 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.498 2.562 -4.535 1.00 0.00 H new ATOM 335 N CYS A 23 -12.602 5.466 -0.581 1.00 0.00 N ATOM 336 CA CYS A 23 -12.010 5.609 0.762 1.00 0.00 C ATOM 337 C CYS A 23 -13.049 5.700 1.907 1.00 0.00 C ATOM 338 O CYS A 23 -13.473 6.803 2.267 1.00 0.00 O ATOM 339 CB CYS A 23 -11.103 6.847 0.749 1.00 0.00 C ATOM 340 SG CYS A 23 -10.169 7.186 2.270 1.00 0.00 S ATOM 0 H CYS A 23 -12.433 6.271 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.442 4.703 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.392 6.740 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.719 7.718 0.526 1.00 0.00 H new ATOM 345 N ARG A 24 -13.418 4.551 2.498 1.00 0.00 N ATOM 346 CA ARG A 24 -14.147 4.404 3.781 1.00 0.00 C ATOM 347 C ARG A 24 -13.715 3.096 4.471 1.00 0.00 C ATOM 348 O ARG A 24 -14.323 2.048 4.254 1.00 0.00 O ATOM 349 CB ARG A 24 -15.689 4.427 3.609 1.00 0.00 C ATOM 350 CG ARG A 24 -16.356 5.692 3.035 1.00 0.00 C ATOM 351 CD ARG A 24 -16.530 5.487 1.518 1.00 0.00 C ATOM 352 NE ARG A 24 -17.206 6.687 1.008 1.00 0.00 N ATOM 353 CZ ARG A 24 -18.019 6.745 -0.031 1.00 0.00 C ATOM 354 NH1 ARG A 24 -18.395 5.681 -0.682 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.466 7.879 -0.470 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.207 3.647 2.075 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.888 5.264 4.399 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.961 3.590 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.132 4.235 4.586 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.322 5.864 3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.742 6.571 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.564 5.350 1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.119 4.593 1.313 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.030 7.560 1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.060 4.762 -0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.024 5.767 -1.480 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.191 8.748 -0.012 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.093 7.903 -1.274 1.00 0.00 H new ATOM 369 N LEU A 25 -12.639 3.136 5.261 1.00 0.00 N ATOM 370 CA LEU A 25 -11.834 1.976 5.702 1.00 0.00 C ATOM 371 C LEU A 25 -11.214 1.196 4.528 1.00 0.00 C ATOM 372 O LEU A 25 -10.006 1.268 4.317 1.00 0.00 O ATOM 373 CB LEU A 25 -12.593 1.046 6.678 1.00 0.00 C ATOM 374 CG LEU A 25 -13.085 1.709 7.975 1.00 0.00 C ATOM 375 CD1 LEU A 25 -13.959 0.736 8.763 1.00 0.00 C ATOM 376 CD2 LEU A 25 -11.936 2.153 8.879 1.00 0.00 C ATOM 0 H LEU A 25 -12.282 4.016 5.632 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.004 2.401 6.266 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.453 0.625 6.157 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.940 0.213 6.941 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.651 2.591 7.676 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.302 1.216 9.680 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -14.820 0.449 8.159 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.380 -0.153 9.013 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.340 2.614 9.780 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.333 1.287 9.153 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.314 2.875 8.349 1.00 0.00 H new ATOM 388 N TRP A 26 -12.006 0.520 3.702 1.00 0.00 N ATOM 389 CA TRP A 26 -11.535 -0.016 2.426 1.00 0.00 C ATOM 390 C TRP A 26 -11.256 1.070 1.371 1.00 0.00 C ATOM 391 O TRP A 26 -11.647 2.226 1.517 1.00 0.00 O ATOM 392 CB TRP A 26 -12.456 -1.147 1.920 1.00 0.00 C ATOM 393 CG TRP A 26 -13.880 -1.144 2.394 1.00 0.00 C ATOM 394 CD1 TRP A 26 -14.371 -1.904 3.400 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.948 -0.198 2.073 1.00 0.00 C ATOM 396 NE1 TRP A 26 -15.698 -1.596 3.619 1.00 0.00 N ATOM 397 CE2 TRP A 26 -16.100 -0.532 2.846 1.00 0.00 C ATOM 398 CE3 TRP A 26 -15.055 0.923 1.223 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -17.302 0.182 2.750 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -16.257 1.648 1.122 1.00 0.00 C ATOM 401 CH2 TRP A 26 -17.383 1.279 1.879 1.00 0.00 C ATOM 0 H TRP A 26 -12.989 0.328 3.895 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.559 -0.465 2.611 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -12.464 -1.113 0.831 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -12.008 -2.099 2.206 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -13.807 -2.643 3.950 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -16.304 -2.094 4.271 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -14.200 1.230 0.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -18.158 -0.109 3.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.315 2.496 0.456 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -18.304 1.836 1.791 1.00 0.00 H new ATOM 412 N CYS A 27 -10.629 0.642 0.272 1.00 0.00 N ATOM 413 CA CYS A 27 -10.518 1.354 -1.006 1.00 0.00 C ATOM 414 C CYS A 27 -10.816 0.379 -2.154 1.00 0.00 C ATOM 415 O CYS A 27 -10.011 0.193 -3.069 1.00 0.00 O ATOM 416 CB CYS A 27 -9.162 2.057 -1.129 1.00 0.00 C ATOM 417 SG CYS A 27 -9.111 3.641 -0.270 1.00 0.00 S ATOM 0 H CYS A 27 -10.158 -0.262 0.248 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.259 2.151 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.384 1.407 -0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.934 2.214 -2.183 1.00 0.00 H new ATOM 422 N LYS A 28 -11.949 -0.326 -2.018 1.00 0.00 N ATOM 423 CA LYS A 28 -12.455 -1.327 -2.966 1.00 0.00 C ATOM 424 C LYS A 28 -12.656 -0.734 -4.364 1.00 0.00 C ATOM 425 O LYS A 28 -13.026 0.432 -4.504 1.00 0.00 O ATOM 426 CB LYS A 28 -13.755 -1.976 -2.434 1.00 0.00 C ATOM 427 CG LYS A 28 -14.831 -0.968 -1.985 1.00 0.00 C ATOM 428 CD LYS A 28 -16.189 -1.630 -1.701 1.00 0.00 C ATOM 429 CE LYS A 28 -17.112 -0.623 -1.002 1.00 0.00 C ATOM 430 NZ LYS A 28 -18.548 -0.926 -1.190 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.562 -0.209 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.701 -2.108 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.174 -2.613 -3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.506 -2.623 -1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.488 -0.454 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.957 -0.210 -2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.642 -1.969 -2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.052 -2.511 -1.074 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.886 -0.611 0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.905 0.377 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -19.121 -0.213 -0.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -18.776 -0.911 -2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -18.758 -1.868 -0.802 1.00 0.00 H new ATOM 444 N LYS A 29 -12.435 -1.545 -5.402 1.00 0.00 N ATOM 445 CA LYS A 29 -12.638 -1.164 -6.806 1.00 0.00 C ATOM 446 C LYS A 29 -14.066 -0.669 -7.074 1.00 0.00 C ATOM 447 O LYS A 29 -15.005 -1.463 -7.064 1.00 0.00 O ATOM 448 CB LYS A 29 -12.289 -2.348 -7.722 1.00 0.00 C ATOM 449 CG LYS A 29 -10.776 -2.515 -7.943 1.00 0.00 C ATOM 450 CD LYS A 29 -10.405 -3.913 -8.463 1.00 0.00 C ATOM 451 CE LYS A 29 -11.170 -4.285 -9.738 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.022 -5.720 -10.068 1.00 0.00 N1+ ATOM 0 H LYS A 29 -12.104 -2.503 -5.290 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.971 -0.330 -7.025 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.690 -3.265 -7.290 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.778 -2.210 -8.686 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.431 -1.764 -8.654 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.253 -2.330 -7.005 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.334 -3.951 -8.661 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.613 -4.652 -7.689 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.226 -4.048 -9.610 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.806 -3.681 -10.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.553 -5.933 -10.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.016 -5.941 -10.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.392 -6.296 -9.285 1.00 0.00 H new ATOM 466 N LYS A 30 -14.210 0.622 -7.391 1.00 0.00 N ATOM 467 CA LYS A 30 -15.418 1.228 -7.979 1.00 0.00 C ATOM 468 C LYS A 30 -15.019 2.485 -8.761 1.00 0.00 C ATOM 469 O LYS A 30 -15.059 3.609 -8.255 1.00 0.00 O ATOM 470 CB LYS A 30 -16.485 1.485 -6.891 1.00 0.00 C ATOM 471 CG LYS A 30 -17.925 1.502 -7.427 1.00 0.00 C ATOM 472 CD LYS A 30 -18.322 2.797 -8.148 1.00 0.00 C ATOM 473 CE LYS A 30 -19.698 2.619 -8.795 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.168 3.881 -9.409 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.464 1.301 -7.241 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.883 0.542 -8.687 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.402 0.715 -6.124 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.276 2.439 -6.408 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.053 0.665 -8.114 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.610 1.340 -6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.345 3.627 -7.442 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.580 3.045 -8.907 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.647 1.839 -9.554 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.416 2.287 -8.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -21.103 3.731 -9.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.238 4.618 -8.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.494 4.183 -10.141 1.00 0.00 H new ATOM 488 N LEU A 31 -14.578 2.272 -9.997 1.00 0.00 N ATOM 489 CA LEU A 31 -14.233 3.323 -10.953 1.00 0.00 C ATOM 490 C LEU A 31 -14.644 2.898 -12.363 1.00 0.00 C ATOM 491 O LEU A 31 -14.425 1.753 -12.748 1.00 0.00 O ATOM 492 CB LEU A 31 -12.737 3.664 -10.815 1.00 0.00 C ATOM 493 CG LEU A 31 -12.210 4.685 -11.844 1.00 0.00 C ATOM 494 CD1 LEU A 31 -11.147 5.581 -11.207 1.00 0.00 C ATOM 495 CD2 LEU A 31 -11.587 3.993 -13.058 1.00 0.00 C ATOM 0 H LEU A 31 -14.446 1.334 -10.374 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.784 4.239 -10.742 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.558 4.054 -9.813 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.159 2.745 -10.907 1.00 0.00 H new ATOM 0 HG LEU A 31 -13.064 5.278 -12.170 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.784 6.296 -11.945 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.582 6.118 -10.364 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.316 4.968 -10.857 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.227 4.745 -13.760 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.753 3.371 -12.734 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.336 3.370 -13.546 1.00 0.00 H new