USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 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 -164:sc= 1.45 USER MOD Set 1.2: A 33 CYS SG : rot -105:sc= 1.26 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.028 K(o=7.4,f=1.9) 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 47:sc= 2.86 USER MOD Set 1.6: A 47 GLN : amide:sc= 1.88 K(o=7.4,f=0.77!) USER MOD Single : A 28 GLN : amide:sc= 1.46 K(o=1.5,f=-9.8!) USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= 0.768 (180deg=0.584) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0.833 (180deg=0.777) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -177:sc= 1.16 (180deg=1.12) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -7.234 2.613 -0.235 1.00 0.00 N ATOM 28 CA ALA A 24 -6.741 3.960 0.081 1.00 0.00 C ATOM 29 C ALA A 24 -5.456 3.853 0.942 1.00 0.00 C ATOM 30 O ALA A 24 -5.488 3.158 1.962 1.00 0.00 O ATOM 31 CB ALA A 24 -7.829 4.723 0.854 1.00 0.00 C ATOM 0 HA ALA A 24 -6.507 4.495 -0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.471 5.725 1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.728 4.795 0.241 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.061 4.191 1.777 1.00 0.00 H new ATOM 37 N PRO A 25 -4.334 4.512 0.589 1.00 0.00 N ATOM 38 CA PRO A 25 -3.099 4.448 1.382 1.00 0.00 C ATOM 39 C PRO A 25 -3.103 5.388 2.603 1.00 0.00 C ATOM 40 O PRO A 25 -2.539 5.058 3.649 1.00 0.00 O ATOM 41 CB PRO A 25 -1.989 4.824 0.393 1.00 0.00 C ATOM 42 CG PRO A 25 -2.679 5.780 -0.582 1.00 0.00 C ATOM 43 CD PRO A 25 -4.104 5.231 -0.660 1.00 0.00 C ATOM 0 HA PRO A 25 -2.967 3.456 1.815 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.150 5.303 0.897 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.595 3.946 -0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -2.663 6.807 -0.218 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.193 5.780 -1.558 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -4.826 6.039 -0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.219 4.568 -1.517 1.00 0.00 H new ATOM 51 N ARG A 26 -3.755 6.559 2.502 1.00 0.00 N ATOM 52 CA ARG A 26 -3.661 7.678 3.470 1.00 0.00 C ATOM 53 C ARG A 26 -4.266 7.428 4.863 1.00 0.00 C ATOM 54 O ARG A 26 -4.149 8.280 5.743 1.00 0.00 O ATOM 55 CB ARG A 26 -4.221 8.962 2.824 1.00 0.00 C ATOM 56 CG ARG A 26 -5.757 8.986 2.670 1.00 0.00 C ATOM 57 CD ARG A 26 -6.410 10.200 3.349 1.00 0.00 C ATOM 58 NE ARG A 26 -6.161 10.226 4.806 1.00 0.00 N ATOM 59 CZ ARG A 26 -6.733 11.012 5.700 1.00 0.00 C ATOM 60 NH1 ARG A 26 -7.643 11.888 5.379 1.00 0.00 N ATOM 61 NH2 ARG A 26 -6.386 10.927 6.951 1.00 0.00 N ATOM 0 H ARG A 26 -4.382 6.764 1.724 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.598 7.788 3.686 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.916 9.818 3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.768 9.085 1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.010 8.990 1.610 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.173 8.072 3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.025 11.116 2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.484 10.182 3.166 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.471 9.563 5.160 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.937 11.985 4.407 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.061 12.477 6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.674 10.255 7.238 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.825 11.532 7.644 1.00 0.00 H new ATOM 75 N ARG A 27 -4.932 6.285 5.061 1.00 0.00 N ATOM 76 CA ARG A 27 -5.446 5.783 6.356 1.00 0.00 C ATOM 77 C ARG A 27 -4.402 5.010 7.183 1.00 0.00 C ATOM 78 O ARG A 27 -4.631 4.750 8.363 1.00 0.00 O ATOM 79 CB ARG A 27 -6.703 4.926 6.099 1.00 0.00 C ATOM 80 CG ARG A 27 -6.410 3.677 5.250 1.00 0.00 C ATOM 81 CD ARG A 27 -7.686 2.949 4.818 1.00 0.00 C ATOM 82 NE ARG A 27 -7.373 1.986 3.749 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.185 1.108 3.201 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.422 0.948 3.564 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.786 0.347 2.229 1.00 0.00 N ATOM 0 H ARG A 27 -5.141 5.649 4.291 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.700 6.651 6.965 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.129 4.619 7.054 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.455 5.534 5.595 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.844 3.968 4.365 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.781 2.993 5.820 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.126 2.430 5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.425 3.669 4.467 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.417 2.001 3.393 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.812 1.521 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.003 0.250 3.101 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.831 0.425 1.880 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.427 -0.329 1.814 1.00 0.00 H new ATOM 99 N GLN A 28 -3.270 4.646 6.570 1.00 0.00 N ATOM 100 CA GLN A 28 -2.216 3.799 7.157 1.00 0.00 C ATOM 101 C GLN A 28 -0.788 4.272 6.801 1.00 0.00 C ATOM 102 O GLN A 28 0.188 3.803 7.386 1.00 0.00 O ATOM 103 CB GLN A 28 -2.452 2.360 6.644 1.00 0.00 C ATOM 104 CG GLN A 28 -1.756 1.260 7.462 1.00 0.00 C ATOM 105 CD GLN A 28 -1.747 -0.066 6.712 1.00 0.00 C ATOM 106 OE1 GLN A 28 -0.801 -0.395 6.011 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.779 -0.875 6.819 1.00 0.00 N ATOM 0 H GLN A 28 -3.051 4.941 5.618 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.279 3.856 8.244 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.524 2.164 6.636 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.109 2.297 5.611 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.732 1.562 7.684 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.266 1.136 8.417 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.575 -0.612 7.401 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.783 -1.765 6.320 1.00 0.00 H new ATOM 116 N GLY A 29 -0.636 5.155 5.803 1.00 0.00 N ATOM 117 CA GLY A 29 0.645 5.390 5.121 1.00 0.00 C ATOM 118 C GLY A 29 1.224 4.109 4.498 1.00 0.00 C ATOM 119 O GLY A 29 2.444 3.973 4.401 1.00 0.00 O ATOM 0 H GLY A 29 -1.400 5.728 5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.506 6.139 4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.362 5.800 5.832 1.00 0.00 H new ATOM 123 N CYS A 30 0.350 3.149 4.159 1.00 0.00 N ATOM 124 CA CYS A 30 0.639 1.754 3.813 1.00 0.00 C ATOM 125 C CYS A 30 1.704 1.039 4.689 1.00 0.00 C ATOM 126 O CYS A 30 2.340 0.086 4.235 1.00 0.00 O ATOM 127 CB CYS A 30 0.910 1.678 2.301 1.00 0.00 C ATOM 128 SG CYS A 30 -0.653 1.576 1.405 1.00 0.00 S ATOM 0 H CYS A 30 -0.650 3.345 4.117 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.246 1.166 4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.469 2.556 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.526 0.808 2.076 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.429 1.187 0.185 1.00 0.00 H new ATOM 133 N TRP A 31 1.918 1.460 5.941 1.00 0.00 N ATOM 134 CA TRP A 31 3.013 0.969 6.799 1.00 0.00 C ATOM 135 C TRP A 31 2.884 -0.500 7.269 1.00 0.00 C ATOM 136 O TRP A 31 3.763 -1.019 7.963 1.00 0.00 O ATOM 137 CB TRP A 31 3.206 1.948 7.966 1.00 0.00 C ATOM 138 CG TRP A 31 4.566 1.916 8.600 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.830 1.606 9.889 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.863 2.203 7.985 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.192 1.678 10.117 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.878 2.043 8.978 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.288 2.584 6.692 1.00 0.00 C ATOM 144 CZ2 TRP A 31 8.239 2.252 8.706 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.654 2.793 6.406 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.627 2.631 7.408 1.00 0.00 C ATOM 0 H TRP A 31 1.331 2.159 6.396 1.00 0.00 H new ATOM 0 HA TRP A 31 3.910 0.942 6.181 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.012 2.959 7.609 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.460 1.731 8.730 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.089 1.342 10.629 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.634 1.485 11.016 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.555 2.717 5.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.978 2.124 9.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.955 3.080 5.409 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.670 2.797 7.182 1.00 0.00 H new ATOM 157 N LYS A 32 1.820 -1.210 6.874 1.00 0.00 N ATOM 158 CA LYS A 32 1.638 -2.665 7.054 1.00 0.00 C ATOM 159 C LYS A 32 1.195 -3.375 5.762 1.00 0.00 C ATOM 160 O LYS A 32 1.544 -4.539 5.564 1.00 0.00 O ATOM 161 CB LYS A 32 0.661 -2.892 8.224 1.00 0.00 C ATOM 162 CG LYS A 32 0.675 -4.311 8.821 1.00 0.00 C ATOM 163 CD LYS A 32 1.721 -4.565 9.922 1.00 0.00 C ATOM 164 CE LYS A 32 3.193 -4.567 9.474 1.00 0.00 C ATOM 165 NZ LYS A 32 3.884 -3.271 9.728 1.00 0.00 N ATOM 0 H LYS A 32 1.028 -0.774 6.401 1.00 0.00 H new ATOM 0 HA LYS A 32 2.599 -3.118 7.297 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.894 -2.179 9.015 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.349 -2.669 7.882 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.313 -4.523 9.229 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.845 -5.023 8.013 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.599 -3.804 10.693 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.503 -5.527 10.386 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.724 -5.363 9.996 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.242 -4.795 8.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.912 -3.424 9.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.649 -2.598 8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.573 -2.885 10.642 1.00 0.00 H new ATOM 179 N CYS A 33 0.541 -2.656 4.844 1.00 0.00 N ATOM 180 CA CYS A 33 0.385 -3.019 3.433 1.00 0.00 C ATOM 181 C CYS A 33 1.749 -3.330 2.772 1.00 0.00 C ATOM 182 O CYS A 33 1.918 -4.375 2.137 1.00 0.00 O ATOM 183 CB CYS A 33 -0.346 -1.843 2.769 1.00 0.00 C ATOM 184 SG CYS A 33 -0.420 -2.042 0.975 1.00 0.00 S ATOM 0 H CYS A 33 0.089 -1.771 5.073 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.193 -3.936 3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.357 -1.767 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.164 -0.911 3.013 1.00 0.00 H new ATOM 0 HG CYS A 33 0.435 -1.240 0.414 1.00 0.00 H new ATOM 189 N GLY A 34 2.750 -2.466 2.994 1.00 0.00 N ATOM 190 CA GLY A 34 4.149 -2.744 2.649 1.00 0.00 C ATOM 191 C GLY A 34 5.057 -1.542 2.377 1.00 0.00 C ATOM 192 O GLY A 34 6.160 -1.755 1.881 1.00 0.00 O ATOM 0 H GLY A 34 2.610 -1.550 3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.589 -3.322 3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.158 -3.381 1.764 1.00 0.00 H new ATOM 196 N LYS A 35 4.664 -0.288 2.654 1.00 0.00 N ATOM 197 CA LYS A 35 5.443 0.933 2.322 1.00 0.00 C ATOM 198 C LYS A 35 6.787 1.092 3.062 1.00 0.00 C ATOM 199 O LYS A 35 7.465 2.109 2.907 1.00 0.00 O ATOM 200 CB LYS A 35 4.570 2.187 2.502 1.00 0.00 C ATOM 201 CG LYS A 35 4.938 3.294 1.491 1.00 0.00 C ATOM 202 CD LYS A 35 4.653 4.722 1.981 1.00 0.00 C ATOM 203 CE LYS A 35 5.420 5.120 3.255 1.00 0.00 C ATOM 204 NZ LYS A 35 6.896 4.984 3.103 1.00 0.00 N ATOM 0 H LYS A 35 3.782 -0.083 3.123 1.00 0.00 H new ATOM 0 HA LYS A 35 5.724 0.810 1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.520 1.919 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.687 2.568 3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.998 3.211 1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.386 3.123 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.905 5.423 1.186 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.584 4.823 2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.179 6.151 3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.085 4.498 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.370 5.405 3.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.147 3.977 3.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.203 5.475 2.239 1.00 0.00 H new ATOM 218 N THR A 36 7.200 0.089 3.833 1.00 0.00 N ATOM 219 CA THR A 36 8.608 -0.161 4.186 1.00 0.00 C ATOM 220 C THR A 36 9.488 -0.425 2.948 1.00 0.00 C ATOM 221 O THR A 36 10.698 -0.194 3.002 1.00 0.00 O ATOM 222 CB THR A 36 8.708 -1.357 5.147 1.00 0.00 C ATOM 223 OG1 THR A 36 8.032 -2.471 4.602 1.00 0.00 O ATOM 224 CG2 THR A 36 8.065 -1.060 6.504 1.00 0.00 C ATOM 0 H THR A 36 6.558 -0.590 4.241 1.00 0.00 H new ATOM 0 HA THR A 36 8.979 0.742 4.670 1.00 0.00 H new ATOM 0 HB THR A 36 9.770 -1.559 5.284 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.101 -3.229 5.219 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.159 -1.933 7.150 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.567 -0.210 6.966 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.010 -0.825 6.363 1.00 0.00 H new ATOM 232 N GLY A 37 8.898 -0.845 1.816 1.00 0.00 N ATOM 233 CA GLY A 37 9.585 -0.992 0.521 1.00 0.00 C ATOM 234 C GLY A 37 8.721 -1.276 -0.727 1.00 0.00 C ATOM 235 O GLY A 37 9.281 -1.353 -1.823 1.00 0.00 O ATOM 0 H GLY A 37 7.910 -1.097 1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.149 -0.078 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.310 -1.800 0.617 1.00 0.00 H new ATOM 239 N HIS A 38 7.395 -1.452 -0.612 1.00 0.00 N ATOM 240 CA HIS A 38 6.508 -1.772 -1.744 1.00 0.00 C ATOM 241 C HIS A 38 6.401 -0.649 -2.793 1.00 0.00 C ATOM 242 O HIS A 38 6.669 0.523 -2.507 1.00 0.00 O ATOM 243 CB HIS A 38 5.111 -2.232 -1.254 1.00 0.00 C ATOM 244 CG HIS A 38 4.084 -1.184 -0.847 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.169 0.188 -0.964 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.824 -1.454 -0.375 1.00 0.00 C ATOM 247 CE1 HIS A 38 2.997 0.722 -0.579 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.138 -0.242 -0.198 1.00 0.00 N ATOM 0 H HIS A 38 6.903 -1.376 0.278 1.00 0.00 H new ATOM 0 HA HIS A 38 6.981 -2.606 -2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.668 -2.835 -2.046 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.264 -2.891 -0.399 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.984 0.709 -1.288 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.426 -2.437 -0.173 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.775 1.779 -0.576 1.00 0.00 H new ATOM 256 N VAL A 39 5.897 -0.998 -3.978 1.00 0.00 N ATOM 257 CA VAL A 39 5.578 -0.071 -5.079 1.00 0.00 C ATOM 258 C VAL A 39 4.058 0.045 -5.246 1.00 0.00 C ATOM 259 O VAL A 39 3.317 -0.901 -4.970 1.00 0.00 O ATOM 260 CB VAL A 39 6.301 -0.524 -6.369 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.825 -1.886 -6.898 1.00 0.00 C ATOM 262 CG2 VAL A 39 6.194 0.507 -7.497 1.00 0.00 C ATOM 0 H VAL A 39 5.690 -1.969 -4.212 1.00 0.00 H new ATOM 0 HA VAL A 39 5.942 0.930 -4.847 1.00 0.00 H new ATOM 0 HB VAL A 39 7.343 -0.622 -6.066 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.377 -2.137 -7.804 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.001 -2.651 -6.142 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.760 -1.837 -7.124 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.719 0.138 -8.378 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.145 0.671 -7.742 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.642 1.447 -7.175 1.00 0.00 H new ATOM 272 N MET A 40 3.568 1.192 -5.721 1.00 0.00 N ATOM 273 CA MET A 40 2.125 1.464 -5.852 1.00 0.00 C ATOM 274 C MET A 40 1.405 0.618 -6.926 1.00 0.00 C ATOM 275 O MET A 40 0.179 0.651 -7.007 1.00 0.00 O ATOM 276 CB MET A 40 1.879 2.970 -6.060 1.00 0.00 C ATOM 277 CG MET A 40 2.490 3.848 -4.953 1.00 0.00 C ATOM 278 SD MET A 40 2.153 3.368 -3.228 1.00 0.00 S ATOM 279 CE MET A 40 0.348 3.545 -3.159 1.00 0.00 C ATOM 0 H MET A 40 4.159 1.965 -6.028 1.00 0.00 H new ATOM 0 HA MET A 40 1.676 1.151 -4.909 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.295 3.269 -7.022 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.805 3.152 -6.107 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.571 3.866 -5.094 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.133 4.868 -5.096 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.005 3.285 -2.161 1.00 0.00 H new ATOM 0 HE2 MET A 40 0.075 4.576 -3.383 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.111 2.881 -3.891 1.00 0.00 H new ATOM 289 N ALA A 41 2.135 -0.178 -7.718 1.00 0.00 N ATOM 290 CA ALA A 41 1.582 -1.237 -8.573 1.00 0.00 C ATOM 291 C ALA A 41 1.310 -2.567 -7.823 1.00 0.00 C ATOM 292 O ALA A 41 0.502 -3.379 -8.281 1.00 0.00 O ATOM 293 CB ALA A 41 2.554 -1.457 -9.739 1.00 0.00 C ATOM 0 H ALA A 41 3.150 -0.102 -7.784 1.00 0.00 H new ATOM 0 HA ALA A 41 0.606 -0.909 -8.930 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.168 -2.240 -10.392 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.659 -0.531 -10.305 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.527 -1.756 -9.350 1.00 0.00 H new ATOM 299 N LYS A 42 1.950 -2.785 -6.661 1.00 0.00 N ATOM 300 CA LYS A 42 1.778 -3.952 -5.770 1.00 0.00 C ATOM 301 C LYS A 42 0.826 -3.643 -4.605 1.00 0.00 C ATOM 302 O LYS A 42 0.074 -4.520 -4.187 1.00 0.00 O ATOM 303 CB LYS A 42 3.174 -4.394 -5.281 1.00 0.00 C ATOM 304 CG LYS A 42 3.206 -5.512 -4.220 1.00 0.00 C ATOM 305 CD LYS A 42 2.567 -6.851 -4.621 1.00 0.00 C ATOM 306 CE LYS A 42 3.310 -7.535 -5.776 1.00 0.00 C ATOM 307 NZ LYS A 42 2.824 -8.924 -5.988 1.00 0.00 N ATOM 0 H LYS A 42 2.635 -2.122 -6.298 1.00 0.00 H new ATOM 0 HA LYS A 42 1.312 -4.770 -6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.749 -4.726 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.685 -3.522 -4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.246 -5.697 -3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.703 -5.148 -3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.553 -7.516 -3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.530 -6.683 -4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.175 -6.957 -6.690 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.379 -7.551 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.381 -9.375 -6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.929 -9.467 -5.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.821 -8.903 -6.264 1.00 0.00 H new ATOM 321 N CYS A 43 0.793 -2.399 -4.130 1.00 0.00 N ATOM 322 CA CYS A 43 -0.133 -1.914 -3.103 1.00 0.00 C ATOM 323 C CYS A 43 -1.627 -2.316 -3.328 1.00 0.00 C ATOM 324 O CYS A 43 -2.238 -2.848 -2.392 1.00 0.00 O ATOM 325 CB CYS A 43 0.128 -0.406 -2.970 1.00 0.00 C ATOM 326 SG CYS A 43 -0.943 0.310 -1.712 1.00 0.00 S ATOM 0 H CYS A 43 1.431 -1.675 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 43 0.060 -2.408 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.172 -0.233 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.046 0.085 -3.927 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.909 -0.428 -0.642 1.00 0.00 H new ATOM 331 N PRO A 44 -2.218 -2.192 -4.541 1.00 0.00 N ATOM 332 CA PRO A 44 -3.561 -2.699 -4.865 1.00 0.00 C ATOM 333 C PRO A 44 -3.807 -4.193 -4.602 1.00 0.00 C ATOM 334 O PRO A 44 -4.957 -4.602 -4.439 1.00 0.00 O ATOM 335 CB PRO A 44 -3.776 -2.397 -6.352 1.00 0.00 C ATOM 336 CG PRO A 44 -2.898 -1.178 -6.596 1.00 0.00 C ATOM 337 CD PRO A 44 -1.712 -1.428 -5.672 1.00 0.00 C ATOM 0 HA PRO A 44 -4.266 -2.203 -4.198 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.480 -3.238 -6.979 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.823 -2.188 -6.572 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.590 -1.103 -7.639 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.415 -0.251 -6.349 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.927 -1.978 -6.190 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.275 -0.486 -5.339 1.00 0.00 H new ATOM 345 N GLU A 45 -2.764 -5.024 -4.555 1.00 0.00 N ATOM 346 CA GLU A 45 -2.856 -6.446 -4.198 1.00 0.00 C ATOM 347 C GLU A 45 -2.801 -6.651 -2.671 1.00 0.00 C ATOM 348 O GLU A 45 -3.493 -7.515 -2.128 1.00 0.00 O ATOM 349 CB GLU A 45 -1.668 -7.167 -4.855 1.00 0.00 C ATOM 350 CG GLU A 45 -1.776 -8.694 -4.866 1.00 0.00 C ATOM 351 CD GLU A 45 -0.382 -9.292 -5.100 1.00 0.00 C ATOM 352 OE1 GLU A 45 0.293 -9.631 -4.100 1.00 0.00 O ATOM 353 OE2 GLU A 45 0.081 -9.364 -6.263 1.00 0.00 O ATOM 0 H GLU A 45 -1.812 -4.724 -4.768 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.808 -6.846 -4.548 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.570 -6.815 -5.882 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.754 -6.884 -4.332 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.184 -9.049 -3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.461 -9.017 -5.650 1.00 0.00 H new ATOM 360 N ARG A 46 -1.979 -5.852 -1.975 1.00 0.00 N ATOM 361 CA ARG A 46 -1.591 -6.060 -0.569 1.00 0.00 C ATOM 362 C ARG A 46 -2.548 -5.456 0.466 1.00 0.00 C ATOM 363 O ARG A 46 -2.626 -5.988 1.576 1.00 0.00 O ATOM 364 CB ARG A 46 -0.181 -5.491 -0.350 1.00 0.00 C ATOM 365 CG ARG A 46 0.956 -6.171 -1.133 1.00 0.00 C ATOM 366 CD ARG A 46 1.285 -7.601 -0.679 1.00 0.00 C ATOM 367 NE ARG A 46 0.492 -8.627 -1.387 1.00 0.00 N ATOM 368 CZ ARG A 46 -0.295 -9.553 -0.875 1.00 0.00 C ATOM 369 NH1 ARG A 46 -0.592 -9.620 0.393 1.00 0.00 N ATOM 370 NH2 ARG A 46 -0.795 -10.446 -1.673 1.00 0.00 N ATOM 0 H ARG A 46 -1.553 -5.020 -2.384 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.627 -7.137 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.194 -4.433 -0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.051 -5.552 0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.688 -6.193 -2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.855 -5.561 -1.044 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.346 -7.793 -0.841 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.106 -7.687 0.393 1.00 0.00 H new ATOM 0 HE ARG A 46 0.562 -8.618 -2.405 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.210 -8.934 1.043 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.207 -10.359 0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.576 -10.420 -2.669 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.407 -11.174 -1.304 1.00 0.00 H new ATOM 384 N GLN A 47 -3.277 -4.384 0.139 1.00 0.00 N ATOM 385 CA GLN A 47 -4.226 -3.747 1.069 1.00 0.00 C ATOM 386 C GLN A 47 -5.356 -4.696 1.526 1.00 0.00 C ATOM 387 O GLN A 47 -5.844 -5.530 0.759 1.00 0.00 O ATOM 388 CB GLN A 47 -4.833 -2.481 0.439 1.00 0.00 C ATOM 389 CG GLN A 47 -3.863 -1.289 0.421 1.00 0.00 C ATOM 390 CD GLN A 47 -4.543 0.001 -0.027 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.640 0.339 0.401 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.948 0.764 -0.914 1.00 0.00 N ATOM 0 H GLN A 47 -3.229 -3.932 -0.774 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.652 -3.480 1.956 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.143 -2.704 -0.582 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.730 -2.203 0.991 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.443 -1.149 1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.031 -1.510 -0.247 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.034 0.500 -1.283 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.399 1.621 -1.235 1.00 0.00 H new ATOM 401 N ALA A 48 -5.832 -4.517 2.764 1.00 0.00 N ATOM 402 CA ALA A 48 -6.894 -5.332 3.370 1.00 0.00 C ATOM 403 C ALA A 48 -8.332 -4.974 2.917 1.00 0.00 C ATOM 404 O ALA A 48 -9.260 -5.757 3.145 1.00 0.00 O ATOM 405 CB ALA A 48 -6.755 -5.219 4.895 1.00 0.00 C ATOM 0 H ALA A 48 -5.483 -3.787 3.386 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.757 -6.357 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.531 -5.814 5.376 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.775 -5.586 5.199 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.860 -4.176 5.194 1.00 0.00 H new ATOM 411 N GLY A 49 -8.530 -3.815 2.270 1.00 0.00 N ATOM 412 CA GLY A 49 -9.833 -3.336 1.769 1.00 0.00 C ATOM 413 C GLY A 49 -9.737 -1.996 1.063 1.00 0.00 C ATOM 414 O GLY A 49 -9.157 -1.948 -0.040 1.00 0.00 O ATOM 415 OXT GLY A 49 -10.150 -0.975 1.645 1.00 0.00 O ATOM 0 H GLY A 49 -7.769 -3.165 2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -10.246 -4.074 1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.529 -3.252 2.604 1.00 0.00 H new