USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 Set 1.1: A 30 CYS SG : rot -138:sc= 0.805 USER MOD Set 1.2: A 33 CYS SG : rot -100:sc= 1.44 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.141 K(o=4.1,f=-2.8) USER MOD Set 1.4: A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 43 CYS SG : rot 11:sc= 2.02 USER MOD Single : A 28 GLN : amide:sc= 1.26 K(o=1.3,f=-8.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -110:sc= 0.815 (180deg=0.00187) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -174:sc= 0.997 (180deg=0.971) USER MOD Single : A 47 GLN : amide:sc= 0.948 K(o=0.95,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -7.300 3.413 0.369 1.00 0.00 N ATOM 28 CA ALA A 24 -6.322 4.454 0.020 1.00 0.00 C ATOM 29 C ALA A 24 -5.207 4.588 1.086 1.00 0.00 C ATOM 30 O ALA A 24 -5.508 4.501 2.282 1.00 0.00 O ATOM 31 CB ALA A 24 -7.067 5.793 -0.114 1.00 0.00 C ATOM 0 HA ALA A 24 -5.842 4.175 -0.918 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.358 6.579 -0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.822 5.713 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.550 6.037 0.832 1.00 0.00 H new ATOM 37 N PRO A 25 -3.942 4.869 0.697 1.00 0.00 N ATOM 38 CA PRO A 25 -2.810 5.056 1.621 1.00 0.00 C ATOM 39 C PRO A 25 -3.071 6.007 2.800 1.00 0.00 C ATOM 40 O PRO A 25 -2.567 5.776 3.901 1.00 0.00 O ATOM 41 CB PRO A 25 -1.655 5.572 0.755 1.00 0.00 C ATOM 42 CG PRO A 25 -1.948 4.979 -0.619 1.00 0.00 C ATOM 43 CD PRO A 25 -3.474 4.972 -0.682 1.00 0.00 C ATOM 0 HA PRO A 25 -2.598 4.105 2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.631 6.661 0.725 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.689 5.242 1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.515 5.582 -1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.537 3.975 -0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.848 5.882 -1.152 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.834 4.134 -1.278 1.00 0.00 H new ATOM 51 N ARG A 26 -3.900 7.042 2.596 1.00 0.00 N ATOM 52 CA ARG A 26 -4.289 8.070 3.583 1.00 0.00 C ATOM 53 C ARG A 26 -4.725 7.513 4.947 1.00 0.00 C ATOM 54 O ARG A 26 -4.443 8.149 5.964 1.00 0.00 O ATOM 55 CB ARG A 26 -5.388 8.942 2.938 1.00 0.00 C ATOM 56 CG ARG A 26 -5.946 10.115 3.769 1.00 0.00 C ATOM 57 CD ARG A 26 -4.933 11.222 4.103 1.00 0.00 C ATOM 58 NE ARG A 26 -4.086 10.876 5.261 1.00 0.00 N ATOM 59 CZ ARG A 26 -3.174 11.633 5.838 1.00 0.00 C ATOM 60 NH1 ARG A 26 -2.900 12.837 5.420 1.00 0.00 N ATOM 61 NH2 ARG A 26 -2.512 11.180 6.864 1.00 0.00 N ATOM 0 H ARG A 26 -4.343 7.196 1.690 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.407 8.665 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.992 9.348 2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.221 8.291 2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.780 10.560 3.226 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.348 9.719 4.702 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.300 11.406 3.235 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.467 12.149 4.310 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.221 9.947 5.660 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.399 13.225 4.619 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.187 13.391 5.894 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.700 10.242 7.219 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.806 11.763 7.313 1.00 0.00 H new ATOM 75 N ARG A 27 -5.375 6.341 4.994 1.00 0.00 N ATOM 76 CA ARG A 27 -5.881 5.731 6.245 1.00 0.00 C ATOM 77 C ARG A 27 -4.892 4.800 6.969 1.00 0.00 C ATOM 78 O ARG A 27 -5.212 4.318 8.056 1.00 0.00 O ATOM 79 CB ARG A 27 -7.223 5.021 5.976 1.00 0.00 C ATOM 80 CG ARG A 27 -7.094 3.725 5.151 1.00 0.00 C ATOM 81 CD ARG A 27 -7.816 2.551 5.826 1.00 0.00 C ATOM 82 NE ARG A 27 -7.532 1.299 5.108 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.267 0.213 5.003 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.415 0.067 5.593 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.820 -0.746 4.257 1.00 0.00 N ATOM 0 H ARG A 27 -5.569 5.782 4.163 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.025 6.558 6.940 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.696 4.786 6.930 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.887 5.708 5.452 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.509 3.884 4.156 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.040 3.479 5.022 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.494 2.465 6.864 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.890 2.735 5.840 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.636 1.268 4.621 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.789 0.818 6.174 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.942 -0.798 5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.927 -0.644 3.776 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.361 -1.604 4.151 1.00 0.00 H new ATOM 99 N GLN A 28 -3.726 4.517 6.377 1.00 0.00 N ATOM 100 CA GLN A 28 -2.811 3.454 6.832 1.00 0.00 C ATOM 101 C GLN A 28 -1.314 3.838 6.786 1.00 0.00 C ATOM 102 O GLN A 28 -0.480 3.146 7.374 1.00 0.00 O ATOM 103 CB GLN A 28 -3.058 2.204 5.957 1.00 0.00 C ATOM 104 CG GLN A 28 -2.717 0.887 6.675 1.00 0.00 C ATOM 105 CD GLN A 28 -2.195 -0.191 5.730 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.039 -0.585 5.790 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.990 -0.714 4.827 1.00 0.00 N ATOM 0 H GLN A 28 -3.384 5.023 5.560 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.029 3.267 7.883 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.104 2.183 5.651 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.461 2.280 5.048 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.969 1.082 7.443 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.607 0.516 7.184 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.958 -0.401 4.758 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.640 -1.433 4.194 1.00 0.00 H new ATOM 116 N GLY A 29 -0.943 4.891 6.046 1.00 0.00 N ATOM 117 CA GLY A 29 0.446 5.163 5.645 1.00 0.00 C ATOM 118 C GLY A 29 1.114 3.989 4.908 1.00 0.00 C ATOM 119 O GLY A 29 2.339 3.868 4.935 1.00 0.00 O ATOM 0 H GLY A 29 -1.606 5.587 5.704 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.464 6.043 5.002 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.031 5.405 6.532 1.00 0.00 H new ATOM 123 N CYS A 30 0.301 3.096 4.323 1.00 0.00 N ATOM 124 CA CYS A 30 0.632 1.754 3.834 1.00 0.00 C ATOM 125 C CYS A 30 1.577 0.910 4.734 1.00 0.00 C ATOM 126 O CYS A 30 2.254 0.010 4.235 1.00 0.00 O ATOM 127 CB CYS A 30 1.107 1.873 2.375 1.00 0.00 C ATOM 128 SG CYS A 30 -0.299 2.138 1.272 1.00 0.00 S ATOM 0 H CYS A 30 -0.683 3.314 4.169 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.281 1.160 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.811 2.700 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.639 0.967 2.084 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.155 1.412 0.203 1.00 0.00 H new ATOM 133 N TRP A 31 1.671 1.170 6.042 1.00 0.00 N ATOM 134 CA TRP A 31 2.724 0.579 6.887 1.00 0.00 C ATOM 135 C TRP A 31 2.648 -0.957 7.044 1.00 0.00 C ATOM 136 O TRP A 31 3.676 -1.602 7.265 1.00 0.00 O ATOM 137 CB TRP A 31 2.756 1.286 8.246 1.00 0.00 C ATOM 138 CG TRP A 31 4.032 1.079 9.003 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.180 0.336 10.124 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.369 1.579 8.678 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.507 0.340 10.514 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.287 1.083 9.653 1.00 0.00 C ATOM 143 CE3 TRP A 31 5.901 2.396 7.654 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.659 1.377 9.614 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.276 2.702 7.608 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.154 2.193 8.582 1.00 0.00 C ATOM 0 H TRP A 31 1.031 1.786 6.543 1.00 0.00 H new ATOM 0 HA TRP A 31 3.664 0.745 6.361 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.604 2.354 8.093 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.923 0.929 8.851 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.383 -0.182 10.637 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.864 -0.146 11.336 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.243 2.792 6.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.325 0.982 10.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.659 3.332 6.819 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.207 2.429 8.537 1.00 0.00 H new ATOM 157 N LYS A 32 1.460 -1.556 6.865 1.00 0.00 N ATOM 158 CA LYS A 32 1.226 -3.016 6.848 1.00 0.00 C ATOM 159 C LYS A 32 1.051 -3.558 5.419 1.00 0.00 C ATOM 160 O LYS A 32 1.493 -4.668 5.120 1.00 0.00 O ATOM 161 CB LYS A 32 0.005 -3.315 7.735 1.00 0.00 C ATOM 162 CG LYS A 32 -0.247 -4.821 7.926 1.00 0.00 C ATOM 163 CD LYS A 32 -1.346 -5.115 8.959 1.00 0.00 C ATOM 164 CE LYS A 32 -2.719 -4.586 8.521 1.00 0.00 C ATOM 165 NZ LYS A 32 -3.774 -4.920 9.513 1.00 0.00 N ATOM 0 H LYS A 32 0.603 -1.021 6.723 1.00 0.00 H new ATOM 0 HA LYS A 32 2.101 -3.530 7.246 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.149 -2.850 8.710 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.880 -2.858 7.292 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.527 -5.262 6.969 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.679 -5.303 8.240 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.409 -6.191 9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.074 -4.664 9.913 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.669 -3.505 8.392 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.982 -5.011 7.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.688 -4.548 9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.838 -5.953 9.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.535 -4.493 10.431 1.00 0.00 H new ATOM 179 N CYS A 33 0.475 -2.745 4.532 1.00 0.00 N ATOM 180 CA CYS A 33 0.388 -2.939 3.083 1.00 0.00 C ATOM 181 C CYS A 33 1.773 -3.174 2.430 1.00 0.00 C ATOM 182 O CYS A 33 1.940 -4.091 1.617 1.00 0.00 O ATOM 183 CB CYS A 33 -0.337 -1.684 2.575 1.00 0.00 C ATOM 184 SG CYS A 33 -0.264 -1.498 0.790 1.00 0.00 S ATOM 0 H CYS A 33 0.028 -1.877 4.826 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.158 -3.843 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.381 -1.724 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.103 -0.804 3.044 1.00 0.00 H new ATOM 0 HG CYS A 33 0.668 -0.646 0.480 1.00 0.00 H new ATOM 189 N GLY A 34 2.785 -2.404 2.843 1.00 0.00 N ATOM 190 CA GLY A 34 4.198 -2.668 2.543 1.00 0.00 C ATOM 191 C GLY A 34 5.114 -1.447 2.400 1.00 0.00 C ATOM 192 O GLY A 34 6.179 -1.588 1.806 1.00 0.00 O ATOM 0 H GLY A 34 2.644 -1.565 3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.600 -3.304 3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.247 -3.240 1.617 1.00 0.00 H new ATOM 196 N LYS A 35 4.745 -0.253 2.887 1.00 0.00 N ATOM 197 CA LYS A 35 5.484 1.021 2.692 1.00 0.00 C ATOM 198 C LYS A 35 6.974 0.995 3.072 1.00 0.00 C ATOM 199 O LYS A 35 7.744 1.821 2.581 1.00 0.00 O ATOM 200 CB LYS A 35 4.724 2.151 3.411 1.00 0.00 C ATOM 201 CG LYS A 35 5.229 3.565 3.069 1.00 0.00 C ATOM 202 CD LYS A 35 6.170 4.142 4.140 1.00 0.00 C ATOM 203 CE LYS A 35 7.053 5.261 3.569 1.00 0.00 C ATOM 204 NZ LYS A 35 8.219 4.712 2.826 1.00 0.00 N ATOM 0 H LYS A 35 3.900 -0.135 3.445 1.00 0.00 H new ATOM 0 HA LYS A 35 5.512 1.200 1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.667 2.083 3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.802 1.999 4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.750 3.537 2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.374 4.231 2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.582 4.530 4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.800 3.347 4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.460 5.890 2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.405 5.898 4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.091 4.900 3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.101 3.686 2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.281 5.166 1.892 1.00 0.00 H new ATOM 218 N THR A 36 7.399 0.029 3.882 1.00 0.00 N ATOM 219 CA THR A 36 8.810 -0.302 4.151 1.00 0.00 C ATOM 220 C THR A 36 9.639 -0.623 2.890 1.00 0.00 C ATOM 221 O THR A 36 10.866 -0.510 2.933 1.00 0.00 O ATOM 222 CB THR A 36 8.902 -1.478 5.138 1.00 0.00 C ATOM 223 OG1 THR A 36 8.149 -2.573 4.653 1.00 0.00 O ATOM 224 CG2 THR A 36 8.342 -1.113 6.515 1.00 0.00 C ATOM 0 H THR A 36 6.752 -0.572 4.392 1.00 0.00 H new ATOM 0 HA THR A 36 9.244 0.600 4.583 1.00 0.00 H new ATOM 0 HB THR A 36 9.958 -1.731 5.232 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.213 -3.319 5.285 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.426 -1.972 7.181 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.907 -0.277 6.927 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.294 -0.830 6.418 1.00 0.00 H new ATOM 232 N GLY A 37 9.005 -0.966 1.758 1.00 0.00 N ATOM 233 CA GLY A 37 9.679 -1.134 0.458 1.00 0.00 C ATOM 234 C GLY A 37 8.797 -1.326 -0.794 1.00 0.00 C ATOM 235 O GLY A 37 9.349 -1.469 -1.887 1.00 0.00 O ATOM 0 H GLY A 37 8.000 -1.137 1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.309 -0.260 0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.343 -1.995 0.534 1.00 0.00 H new ATOM 239 N HIS A 38 7.463 -1.358 -0.679 1.00 0.00 N ATOM 240 CA HIS A 38 6.544 -1.609 -1.802 1.00 0.00 C ATOM 241 C HIS A 38 6.470 -0.465 -2.835 1.00 0.00 C ATOM 242 O HIS A 38 6.931 0.655 -2.595 1.00 0.00 O ATOM 243 CB HIS A 38 5.138 -1.985 -1.278 1.00 0.00 C ATOM 244 CG HIS A 38 4.199 -0.863 -0.864 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.441 0.496 -0.855 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.882 -1.025 -0.522 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.298 1.129 -0.534 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.309 0.241 -0.318 1.00 0.00 N ATOM 0 H HIS A 38 6.983 -1.208 0.208 1.00 0.00 H new ATOM 0 HA HIS A 38 6.964 -2.454 -2.348 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.639 -2.567 -2.053 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.268 -2.643 -0.419 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.335 0.944 -1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.369 -1.970 -0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.189 2.201 -0.460 1.00 0.00 H new ATOM 256 N VAL A 39 5.769 -0.732 -3.940 1.00 0.00 N ATOM 257 CA VAL A 39 5.394 0.229 -4.992 1.00 0.00 C ATOM 258 C VAL A 39 3.881 0.107 -5.244 1.00 0.00 C ATOM 259 O VAL A 39 3.289 -0.943 -4.979 1.00 0.00 O ATOM 260 CB VAL A 39 6.227 -0.031 -6.272 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.918 0.948 -7.415 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.734 0.086 -5.992 1.00 0.00 C ATOM 0 H VAL A 39 5.428 -1.672 -4.140 1.00 0.00 H new ATOM 0 HA VAL A 39 5.611 1.250 -4.679 1.00 0.00 H new ATOM 0 HB VAL A 39 5.950 -1.041 -6.575 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.538 0.706 -8.279 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.866 0.867 -7.689 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.131 1.966 -7.089 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.290 -0.102 -6.910 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.960 1.089 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.022 -0.646 -5.237 1.00 0.00 H new ATOM 272 N MET A 40 3.247 1.164 -5.766 1.00 0.00 N ATOM 273 CA MET A 40 1.792 1.239 -6.008 1.00 0.00 C ATOM 274 C MET A 40 1.225 0.122 -6.907 1.00 0.00 C ATOM 275 O MET A 40 0.026 -0.162 -6.850 1.00 0.00 O ATOM 276 CB MET A 40 1.414 2.621 -6.569 1.00 0.00 C ATOM 277 CG MET A 40 1.788 3.790 -5.641 1.00 0.00 C ATOM 278 SD MET A 40 1.255 3.673 -3.905 1.00 0.00 S ATOM 279 CE MET A 40 -0.546 3.552 -4.098 1.00 0.00 C ATOM 0 H MET A 40 3.739 2.014 -6.040 1.00 0.00 H new ATOM 0 HA MET A 40 1.329 1.086 -5.033 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.908 2.760 -7.531 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.340 2.646 -6.755 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.872 3.900 -5.655 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.369 4.704 -6.063 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.013 3.474 -3.116 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.918 4.441 -4.607 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.790 2.668 -4.687 1.00 0.00 H new ATOM 289 N ALA A 41 2.069 -0.548 -7.701 1.00 0.00 N ATOM 290 CA ALA A 41 1.717 -1.759 -8.444 1.00 0.00 C ATOM 291 C ALA A 41 1.312 -2.930 -7.520 1.00 0.00 C ATOM 292 O ALA A 41 0.296 -3.585 -7.765 1.00 0.00 O ATOM 293 CB ALA A 41 2.909 -2.136 -9.334 1.00 0.00 C ATOM 0 H ALA A 41 3.035 -0.255 -7.846 1.00 0.00 H new ATOM 0 HA ALA A 41 0.838 -1.554 -9.055 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.671 -3.037 -9.899 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.120 -1.320 -10.025 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.785 -2.319 -8.711 1.00 0.00 H new ATOM 299 N LYS A 42 2.046 -3.163 -6.420 1.00 0.00 N ATOM 300 CA LYS A 42 1.696 -4.169 -5.399 1.00 0.00 C ATOM 301 C LYS A 42 0.532 -3.677 -4.534 1.00 0.00 C ATOM 302 O LYS A 42 -0.540 -4.283 -4.559 1.00 0.00 O ATOM 303 CB LYS A 42 2.940 -4.498 -4.543 1.00 0.00 C ATOM 304 CG LYS A 42 2.690 -5.653 -3.546 1.00 0.00 C ATOM 305 CD LYS A 42 3.216 -5.345 -2.134 1.00 0.00 C ATOM 306 CE LYS A 42 2.871 -6.503 -1.186 1.00 0.00 C ATOM 307 NZ LYS A 42 3.261 -6.212 0.219 1.00 0.00 N ATOM 0 H LYS A 42 2.906 -2.656 -6.211 1.00 0.00 H new ATOM 0 HA LYS A 42 1.369 -5.084 -5.893 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.768 -4.764 -5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.243 -3.607 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.621 -5.857 -3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.170 -6.558 -3.918 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.295 -5.196 -2.163 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.776 -4.418 -1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.800 -6.701 -1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.376 -7.408 -1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.104 -7.057 0.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.267 -5.949 0.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.686 -5.426 0.583 1.00 0.00 H new ATOM 321 N CYS A 43 0.773 -2.574 -3.818 1.00 0.00 N ATOM 322 CA CYS A 43 -0.046 -1.903 -2.803 1.00 0.00 C ATOM 323 C CYS A 43 -1.415 -2.556 -2.452 1.00 0.00 C ATOM 324 O CYS A 43 -2.455 -2.123 -2.957 1.00 0.00 O ATOM 325 CB CYS A 43 -0.130 -0.425 -3.213 1.00 0.00 C ATOM 326 SG CYS A 43 -0.809 0.600 -1.885 1.00 0.00 S ATOM 0 H CYS A 43 1.650 -2.071 -3.952 1.00 0.00 H new ATOM 0 HA CYS A 43 0.448 -2.015 -1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.863 -0.064 -3.480 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.753 -0.329 -4.102 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.876 -0.097 -0.790 1.00 0.00 H new ATOM 331 N PRO A 44 -1.447 -3.596 -1.589 1.00 0.00 N ATOM 332 CA PRO A 44 -2.675 -4.181 -1.041 1.00 0.00 C ATOM 333 C PRO A 44 -3.728 -3.193 -0.513 1.00 0.00 C ATOM 334 O PRO A 44 -4.922 -3.451 -0.665 1.00 0.00 O ATOM 335 CB PRO A 44 -2.210 -5.126 0.070 1.00 0.00 C ATOM 336 CG PRO A 44 -0.848 -5.598 -0.430 1.00 0.00 C ATOM 337 CD PRO A 44 -0.292 -4.367 -1.141 1.00 0.00 C ATOM 0 HA PRO A 44 -3.208 -4.676 -1.853 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.133 -4.614 1.029 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.900 -5.958 0.207 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.205 -5.913 0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.940 -6.447 -1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.331 -3.778 -0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.334 -4.655 -1.985 1.00 0.00 H new ATOM 345 N GLU A 45 -3.343 -2.046 0.059 1.00 0.00 N ATOM 346 CA GLU A 45 -4.270 -0.994 0.525 1.00 0.00 C ATOM 347 C GLU A 45 -5.216 -0.472 -0.577 1.00 0.00 C ATOM 348 O GLU A 45 -6.326 -0.036 -0.272 1.00 0.00 O ATOM 349 CB GLU A 45 -3.467 0.144 1.181 1.00 0.00 C ATOM 350 CG GLU A 45 -4.273 1.361 1.663 1.00 0.00 C ATOM 351 CD GLU A 45 -5.443 1.028 2.600 1.00 0.00 C ATOM 352 OE1 GLU A 45 -5.290 0.229 3.552 1.00 0.00 O ATOM 353 OE2 GLU A 45 -6.558 1.566 2.408 1.00 0.00 O ATOM 0 H GLU A 45 -2.362 -1.814 0.216 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.929 -1.444 1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.927 -0.267 2.034 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.720 0.490 0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.598 2.046 2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.662 1.889 0.793 1.00 0.00 H new ATOM 360 N ARG A 46 -4.857 -0.609 -1.859 1.00 0.00 N ATOM 361 CA ARG A 46 -5.748 -0.398 -3.019 1.00 0.00 C ATOM 362 C ARG A 46 -7.059 -1.204 -2.947 1.00 0.00 C ATOM 363 O ARG A 46 -8.073 -0.766 -3.489 1.00 0.00 O ATOM 364 CB ARG A 46 -4.930 -0.776 -4.265 1.00 0.00 C ATOM 365 CG ARG A 46 -5.594 -0.521 -5.629 1.00 0.00 C ATOM 366 CD ARG A 46 -4.681 -0.980 -6.778 1.00 0.00 C ATOM 367 NE ARG A 46 -4.344 -2.417 -6.667 1.00 0.00 N ATOM 368 CZ ARG A 46 -3.148 -2.960 -6.524 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.038 -2.300 -6.656 1.00 0.00 N ATOM 370 NH2 ARG A 46 -3.042 -4.220 -6.233 1.00 0.00 N ATOM 0 H ARG A 46 -3.912 -0.878 -2.132 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.072 0.642 -3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.990 -0.225 -4.235 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.681 -1.835 -4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.545 -1.052 -5.680 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.816 0.541 -5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.175 -0.794 -7.732 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.765 -0.390 -6.773 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.130 -3.066 -6.706 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.060 -1.306 -6.882 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.144 -2.776 -6.533 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.881 -4.789 -6.115 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.120 -4.642 -6.122 1.00 0.00 H new ATOM 384 N GLN A 47 -7.045 -2.367 -2.284 1.00 0.00 N ATOM 385 CA GLN A 47 -8.112 -3.386 -2.307 1.00 0.00 C ATOM 386 C GLN A 47 -8.485 -3.960 -0.919 1.00 0.00 C ATOM 387 O GLN A 47 -9.531 -4.598 -0.792 1.00 0.00 O ATOM 388 CB GLN A 47 -7.665 -4.529 -3.241 1.00 0.00 C ATOM 389 CG GLN A 47 -7.644 -4.124 -4.725 1.00 0.00 C ATOM 390 CD GLN A 47 -6.923 -5.149 -5.592 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.780 -4.957 -5.992 1.00 0.00 O ATOM 392 NE2 GLN A 47 -7.539 -6.265 -5.918 1.00 0.00 N ATOM 0 H GLN A 47 -6.260 -2.639 -1.692 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.015 -2.893 -2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.669 -4.861 -2.947 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.336 -5.379 -3.112 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.667 -4.005 -5.082 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.155 -3.155 -4.828 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.490 -6.437 -5.592 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.066 -6.958 -6.497 1.00 0.00 H new ATOM 401 N ALA A 48 -7.676 -3.732 0.123 1.00 0.00 N ATOM 402 CA ALA A 48 -7.831 -4.265 1.488 1.00 0.00 C ATOM 403 C ALA A 48 -8.971 -3.624 2.331 1.00 0.00 C ATOM 404 O ALA A 48 -8.783 -3.313 3.511 1.00 0.00 O ATOM 405 CB ALA A 48 -6.460 -4.169 2.181 1.00 0.00 C ATOM 0 H ALA A 48 -6.851 -3.139 0.035 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.157 -5.302 1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.538 -4.556 3.197 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.729 -4.755 1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.141 -3.127 2.213 1.00 0.00 H new ATOM 411 N GLY A 49 -10.146 -3.393 1.728 1.00 0.00 N ATOM 412 CA GLY A 49 -11.343 -2.799 2.357 1.00 0.00 C ATOM 413 C GLY A 49 -11.092 -1.457 3.031 1.00 0.00 C ATOM 414 O GLY A 49 -10.579 -0.538 2.362 1.00 0.00 O ATOM 415 OXT GLY A 49 -11.423 -1.305 4.225 1.00 0.00 O ATOM 0 H GLY A 49 -10.299 -3.624 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.114 -2.673 1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -11.735 -3.497 3.097 1.00 0.00 H new