USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 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 -89:sc= 0.497 USER MOD Set 1.2: A 33 CYS SG : rot -98:sc= 2.06 USER MOD Set 1.3: A 38 HIS : no HE2:sc= 0.244 K(o=4.2,f=-0.0081) USER MOD Set 1.4: A 43 CYS SG : rot 2:sc= 1.35 USER MOD Single : A 28 GLN : amide:sc= 2.28 K(o=2.3,f=-9.4!) USER MOD Single : A 32 LYS NZ :NH3+ 175:sc= 1.41 (180deg=1.4) USER MOD Single : A 35 LYS NZ :NH3+ -145:sc= 0.841 (180deg=0.249) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl -171:sc= 0 (180deg=-0.0898) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= 0.941 (180deg=0.381) USER MOD Single : A 47 GLN : amide:sc= 0.77 K(o=0.77,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -7.665 2.716 0.628 1.00 0.00 N ATOM 28 CA ALA A 24 -7.317 4.127 0.824 1.00 0.00 C ATOM 29 C ALA A 24 -5.991 4.251 1.610 1.00 0.00 C ATOM 30 O ALA A 24 -6.029 4.258 2.842 1.00 0.00 O ATOM 31 CB ALA A 24 -8.473 4.831 1.559 1.00 0.00 C ATOM 0 HA ALA A 24 -7.169 4.609 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.223 5.881 1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.382 4.756 0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.633 4.354 2.526 1.00 0.00 H new ATOM 37 N PRO A 25 -4.820 4.356 0.944 1.00 0.00 N ATOM 38 CA PRO A 25 -3.506 4.489 1.594 1.00 0.00 C ATOM 39 C PRO A 25 -3.450 5.484 2.767 1.00 0.00 C ATOM 40 O PRO A 25 -2.820 5.205 3.789 1.00 0.00 O ATOM 41 CB PRO A 25 -2.551 4.890 0.464 1.00 0.00 C ATOM 42 CG PRO A 25 -3.152 4.197 -0.755 1.00 0.00 C ATOM 43 CD PRO A 25 -4.655 4.310 -0.504 1.00 0.00 C ATOM 0 HA PRO A 25 -3.237 3.548 2.074 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.511 5.972 0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.532 4.554 0.658 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -2.859 4.687 -1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.831 3.158 -0.828 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.062 5.207 -0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.187 3.459 -0.930 1.00 0.00 H new ATOM 51 N ARG A 26 -4.178 6.607 2.666 1.00 0.00 N ATOM 52 CA ARG A 26 -4.337 7.639 3.709 1.00 0.00 C ATOM 53 C ARG A 26 -4.773 7.105 5.083 1.00 0.00 C ATOM 54 O ARG A 26 -4.367 7.680 6.094 1.00 0.00 O ATOM 55 CB ARG A 26 -5.310 8.714 3.176 1.00 0.00 C ATOM 56 CG ARG A 26 -5.710 9.818 4.173 1.00 0.00 C ATOM 57 CD ARG A 26 -4.523 10.625 4.720 1.00 0.00 C ATOM 58 NE ARG A 26 -4.949 11.545 5.794 1.00 0.00 N ATOM 59 CZ ARG A 26 -5.093 11.263 7.079 1.00 0.00 C ATOM 60 NH1 ARG A 26 -4.870 10.076 7.573 1.00 0.00 N ATOM 61 NH2 ARG A 26 -5.477 12.188 7.911 1.00 0.00 N ATOM 0 H ARG A 26 -4.697 6.833 1.817 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.353 8.067 3.902 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.856 9.186 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.217 8.216 2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.406 10.500 3.684 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.243 9.364 5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.763 9.944 5.102 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.064 11.194 3.912 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.155 12.504 5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.571 9.317 6.961 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.995 9.907 8.571 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.667 13.131 7.573 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.588 11.969 8.901 1.00 0.00 H new ATOM 75 N ARG A 27 -5.566 6.026 5.155 1.00 0.00 N ATOM 76 CA ARG A 27 -6.031 5.440 6.434 1.00 0.00 C ATOM 77 C ARG A 27 -4.942 4.668 7.198 1.00 0.00 C ATOM 78 O ARG A 27 -5.127 4.368 8.377 1.00 0.00 O ATOM 79 CB ARG A 27 -7.292 4.578 6.204 1.00 0.00 C ATOM 80 CG ARG A 27 -6.993 3.121 5.813 1.00 0.00 C ATOM 81 CD ARG A 27 -8.246 2.355 5.379 1.00 0.00 C ATOM 82 NE ARG A 27 -7.851 1.019 4.913 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.596 0.001 4.545 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.897 0.010 4.572 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.987 -1.044 4.088 1.00 0.00 N ATOM 0 H ARG A 27 -5.907 5.530 4.331 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.290 6.277 7.083 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.893 4.583 7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.895 5.037 5.420 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.266 3.109 5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.534 2.609 6.659 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.944 2.272 6.212 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.761 2.894 4.584 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.845 0.857 4.868 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.395 0.841 4.892 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.419 -0.814 4.273 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.969 -1.054 4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.525 -1.858 3.790 1.00 0.00 H new ATOM 99 N GLN A 28 -3.837 4.326 6.528 1.00 0.00 N ATOM 100 CA GLN A 28 -2.844 3.349 6.999 1.00 0.00 C ATOM 101 C GLN A 28 -1.385 3.840 6.883 1.00 0.00 C ATOM 102 O GLN A 28 -0.494 3.275 7.517 1.00 0.00 O ATOM 103 CB GLN A 28 -3.034 2.056 6.174 1.00 0.00 C ATOM 104 CG GLN A 28 -2.565 0.795 6.917 1.00 0.00 C ATOM 105 CD GLN A 28 -2.171 -0.336 5.973 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.012 -0.714 5.886 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.075 -0.925 5.226 1.00 0.00 N ATOM 0 H GLN A 28 -3.600 4.729 5.621 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.012 3.182 8.063 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.087 1.948 5.916 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.484 2.145 5.237 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.714 1.047 7.549 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.361 0.450 7.577 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.050 -0.630 5.278 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.803 -1.678 4.594 1.00 0.00 H new ATOM 116 N GLY A 29 -1.108 4.849 6.045 1.00 0.00 N ATOM 117 CA GLY A 29 0.255 5.204 5.621 1.00 0.00 C ATOM 118 C GLY A 29 1.021 4.022 5.001 1.00 0.00 C ATOM 119 O GLY A 29 2.244 3.951 5.119 1.00 0.00 O ATOM 0 H GLY A 29 -1.828 5.446 5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.204 6.016 4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.811 5.579 6.481 1.00 0.00 H new ATOM 123 N CYS A 30 0.288 3.066 4.413 1.00 0.00 N ATOM 124 CA CYS A 30 0.723 1.737 3.973 1.00 0.00 C ATOM 125 C CYS A 30 1.612 0.937 4.971 1.00 0.00 C ATOM 126 O CYS A 30 2.365 0.055 4.550 1.00 0.00 O ATOM 127 CB CYS A 30 1.306 1.858 2.552 1.00 0.00 C ATOM 128 SG CYS A 30 -0.012 2.169 1.346 1.00 0.00 S ATOM 0 H CYS A 30 -0.702 3.216 4.218 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.160 1.099 3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.034 2.668 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.836 0.942 2.291 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.473 1.036 0.905 1.00 0.00 H new ATOM 133 N TRP A 31 1.527 1.205 6.282 1.00 0.00 N ATOM 134 CA TRP A 31 2.333 0.590 7.361 1.00 0.00 C ATOM 135 C TRP A 31 2.477 -0.947 7.306 1.00 0.00 C ATOM 136 O TRP A 31 3.520 -1.485 7.686 1.00 0.00 O ATOM 137 CB TRP A 31 1.740 1.048 8.708 1.00 0.00 C ATOM 138 CG TRP A 31 1.979 0.181 9.914 1.00 0.00 C ATOM 139 CD1 TRP A 31 1.000 -0.405 10.640 1.00 0.00 C ATOM 140 CD2 TRP A 31 3.237 -0.234 10.541 1.00 0.00 C ATOM 141 NE1 TRP A 31 1.553 -1.145 11.666 1.00 0.00 N ATOM 142 CE2 TRP A 31 2.928 -1.087 11.646 1.00 0.00 C ATOM 143 CE3 TRP A 31 4.606 -0.008 10.277 1.00 0.00 C ATOM 144 CZ2 TRP A 31 3.919 -1.686 12.439 1.00 0.00 C ATOM 145 CZ3 TRP A 31 5.611 -0.607 11.065 1.00 0.00 C ATOM 146 CH2 TRP A 31 5.271 -1.442 12.145 1.00 0.00 C ATOM 0 H TRP A 31 0.863 1.890 6.643 1.00 0.00 H new ATOM 0 HA TRP A 31 3.358 0.936 7.227 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.134 2.041 8.926 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.663 1.154 8.580 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -0.058 -0.308 10.446 1.00 0.00 H new ATOM 0 HE1 TRP A 31 1.011 -1.669 12.353 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.889 0.635 9.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.646 -2.326 13.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.651 -0.423 10.837 1.00 0.00 H new ATOM 0 HH2 TRP A 31 6.046 -1.894 12.746 1.00 0.00 H new ATOM 157 N LYS A 32 1.467 -1.669 6.812 1.00 0.00 N ATOM 158 CA LYS A 32 1.453 -3.142 6.695 1.00 0.00 C ATOM 159 C LYS A 32 1.073 -3.638 5.290 1.00 0.00 C ATOM 160 O LYS A 32 1.411 -4.763 4.922 1.00 0.00 O ATOM 161 CB LYS A 32 0.540 -3.696 7.805 1.00 0.00 C ATOM 162 CG LYS A 32 0.839 -5.144 8.227 1.00 0.00 C ATOM 163 CD LYS A 32 2.263 -5.406 8.756 1.00 0.00 C ATOM 164 CE LYS A 32 2.673 -4.498 9.931 1.00 0.00 C ATOM 165 NZ LYS A 32 3.820 -3.607 9.598 1.00 0.00 N ATOM 0 H LYS A 32 0.608 -1.238 6.470 1.00 0.00 H new ATOM 0 HA LYS A 32 2.464 -3.525 6.834 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.626 -3.053 8.681 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.495 -3.638 7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.126 -5.433 8.999 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.664 -5.796 7.371 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.336 -6.447 9.072 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.973 -5.270 7.940 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.820 -3.889 10.228 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.937 -5.117 10.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.999 -2.960 10.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.668 -4.183 9.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.595 -3.055 8.746 1.00 0.00 H new ATOM 179 N CYS A 33 0.479 -2.762 4.477 1.00 0.00 N ATOM 180 CA CYS A 33 0.397 -2.839 3.019 1.00 0.00 C ATOM 181 C CYS A 33 1.792 -3.011 2.367 1.00 0.00 C ATOM 182 O CYS A 33 1.976 -3.845 1.473 1.00 0.00 O ATOM 183 CB CYS A 33 -0.301 -1.536 2.612 1.00 0.00 C ATOM 184 SG CYS A 33 -0.514 -1.390 0.834 1.00 0.00 S ATOM 0 H CYS A 33 0.015 -1.930 4.842 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.156 -3.713 2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.276 -1.484 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.280 -0.688 2.975 1.00 0.00 H new ATOM 0 HG CYS A 33 0.436 -0.651 0.342 1.00 0.00 H new ATOM 189 N GLY A 34 2.796 -2.277 2.870 1.00 0.00 N ATOM 190 CA GLY A 34 4.218 -2.526 2.595 1.00 0.00 C ATOM 191 C GLY A 34 5.124 -1.294 2.477 1.00 0.00 C ATOM 192 O GLY A 34 6.143 -1.379 1.795 1.00 0.00 O ATOM 0 H GLY A 34 2.640 -1.481 3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.611 -3.163 3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.291 -3.092 1.666 1.00 0.00 H new ATOM 196 N LYS A 35 4.791 -0.145 3.085 1.00 0.00 N ATOM 197 CA LYS A 35 5.512 1.145 2.948 1.00 0.00 C ATOM 198 C LYS A 35 7.034 1.084 3.157 1.00 0.00 C ATOM 199 O LYS A 35 7.759 1.924 2.619 1.00 0.00 O ATOM 200 CB LYS A 35 4.863 2.176 3.897 1.00 0.00 C ATOM 201 CG LYS A 35 5.427 3.606 3.815 1.00 0.00 C ATOM 202 CD LYS A 35 5.194 4.301 2.459 1.00 0.00 C ATOM 203 CE LYS A 35 6.287 5.338 2.172 1.00 0.00 C ATOM 204 NZ LYS A 35 7.541 4.697 1.687 1.00 0.00 N ATOM 0 H LYS A 35 3.986 -0.078 3.708 1.00 0.00 H new ATOM 0 HA LYS A 35 5.408 1.444 1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.794 2.214 3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.973 1.820 4.921 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.974 4.209 4.602 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.498 3.574 4.015 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.178 3.556 1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.219 4.788 2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.929 6.047 1.426 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.496 5.907 3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.362 5.224 2.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.584 3.715 2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.554 4.703 0.647 1.00 0.00 H new ATOM 218 N THR A 36 7.523 0.083 3.886 1.00 0.00 N ATOM 219 CA THR A 36 8.949 -0.239 4.069 1.00 0.00 C ATOM 220 C THR A 36 9.714 -0.520 2.761 1.00 0.00 C ATOM 221 O THR A 36 10.940 -0.388 2.746 1.00 0.00 O ATOM 222 CB THR A 36 9.106 -1.444 5.011 1.00 0.00 C ATOM 223 OG1 THR A 36 8.345 -2.535 4.530 1.00 0.00 O ATOM 224 CG2 THR A 36 8.609 -1.133 6.425 1.00 0.00 C ATOM 0 H THR A 36 6.913 -0.559 4.391 1.00 0.00 H new ATOM 0 HA THR A 36 9.392 0.658 4.501 1.00 0.00 H new ATOM 0 HB THR A 36 10.169 -1.682 5.043 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.451 -3.299 5.134 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.738 -2.011 7.057 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.181 -0.302 6.837 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.553 -0.864 6.389 1.00 0.00 H new ATOM 232 N GLY A 37 9.030 -0.860 1.658 1.00 0.00 N ATOM 233 CA GLY A 37 9.664 -1.038 0.340 1.00 0.00 C ATOM 234 C GLY A 37 8.751 -1.332 -0.868 1.00 0.00 C ATOM 235 O GLY A 37 9.273 -1.527 -1.968 1.00 0.00 O ATOM 0 H GLY A 37 8.023 -1.019 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.232 -0.134 0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.382 -1.854 0.422 1.00 0.00 H new ATOM 239 N HIS A 38 7.423 -1.394 -0.707 1.00 0.00 N ATOM 240 CA HIS A 38 6.478 -1.694 -1.793 1.00 0.00 C ATOM 241 C HIS A 38 6.364 -0.582 -2.855 1.00 0.00 C ATOM 242 O HIS A 38 6.863 0.535 -2.684 1.00 0.00 O ATOM 243 CB HIS A 38 5.097 -2.078 -1.218 1.00 0.00 C ATOM 244 CG HIS A 38 4.165 -0.955 -0.799 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.445 0.392 -0.698 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.833 -1.098 -0.507 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.311 1.037 -0.370 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.292 0.167 -0.242 1.00 0.00 N ATOM 0 H HIS A 38 6.968 -1.235 0.192 1.00 0.00 H new ATOM 0 HA HIS A 38 6.890 -2.550 -2.327 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.580 -2.681 -1.964 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.262 -2.717 -0.351 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.356 0.825 -0.847 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.290 -2.032 -0.485 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.230 2.105 -0.229 1.00 0.00 H new ATOM 256 N VAL A 39 5.620 -0.878 -3.924 1.00 0.00 N ATOM 257 CA VAL A 39 5.326 0.013 -5.060 1.00 0.00 C ATOM 258 C VAL A 39 3.809 0.006 -5.298 1.00 0.00 C ATOM 259 O VAL A 39 3.139 -0.987 -5.001 1.00 0.00 O ATOM 260 CB VAL A 39 6.114 -0.460 -6.309 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.934 0.461 -7.522 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.625 -0.534 -6.037 1.00 0.00 C ATOM 0 H VAL A 39 5.181 -1.793 -4.030 1.00 0.00 H new ATOM 0 HA VAL A 39 5.639 1.035 -4.848 1.00 0.00 H new ATOM 0 HB VAL A 39 5.703 -1.445 -6.529 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.511 0.074 -8.362 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.879 0.502 -7.795 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.283 1.463 -7.273 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.141 -0.869 -6.937 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.993 0.452 -5.754 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.815 -1.238 -5.227 1.00 0.00 H new ATOM 272 N MET A 40 3.246 1.086 -5.853 1.00 0.00 N ATOM 273 CA MET A 40 1.804 1.200 -6.152 1.00 0.00 C ATOM 274 C MET A 40 1.259 0.106 -7.092 1.00 0.00 C ATOM 275 O MET A 40 0.063 -0.183 -7.068 1.00 0.00 O ATOM 276 CB MET A 40 1.450 2.613 -6.653 1.00 0.00 C ATOM 277 CG MET A 40 2.033 3.011 -8.019 1.00 0.00 C ATOM 278 SD MET A 40 3.829 3.280 -8.109 1.00 0.00 S ATOM 279 CE MET A 40 4.007 4.774 -7.093 1.00 0.00 C ATOM 0 H MET A 40 3.779 1.916 -6.112 1.00 0.00 H new ATOM 0 HA MET A 40 1.295 1.031 -5.203 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.364 2.697 -6.706 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.790 3.336 -5.911 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.771 2.234 -8.737 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.538 3.926 -8.344 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.024 5.155 -7.182 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.304 5.533 -7.436 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.800 4.532 -6.051 1.00 0.00 H new ATOM 289 N ALA A 41 2.123 -0.548 -7.877 1.00 0.00 N ATOM 290 CA ALA A 41 1.813 -1.740 -8.678 1.00 0.00 C ATOM 291 C ALA A 41 1.490 -3.008 -7.846 1.00 0.00 C ATOM 292 O ALA A 41 0.916 -3.963 -8.377 1.00 0.00 O ATOM 293 CB ALA A 41 3.006 -1.988 -9.611 1.00 0.00 C ATOM 0 H ALA A 41 3.094 -0.251 -7.976 1.00 0.00 H new ATOM 0 HA ALA A 41 0.897 -1.543 -9.235 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.812 -2.868 -10.224 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.150 -1.121 -10.256 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.905 -2.151 -9.017 1.00 0.00 H new ATOM 299 N LYS A 42 1.823 -3.016 -6.546 1.00 0.00 N ATOM 300 CA LYS A 42 1.626 -4.132 -5.597 1.00 0.00 C ATOM 301 C LYS A 42 0.592 -3.761 -4.528 1.00 0.00 C ATOM 302 O LYS A 42 -0.371 -4.504 -4.344 1.00 0.00 O ATOM 303 CB LYS A 42 3.005 -4.503 -5.005 1.00 0.00 C ATOM 304 CG LYS A 42 3.130 -5.916 -4.405 1.00 0.00 C ATOM 305 CD LYS A 42 2.456 -6.198 -3.051 1.00 0.00 C ATOM 306 CE LYS A 42 2.923 -5.259 -1.925 1.00 0.00 C ATOM 307 NZ LYS A 42 2.561 -5.789 -0.580 1.00 0.00 N ATOM 0 H LYS A 42 2.258 -2.207 -6.103 1.00 0.00 H new ATOM 0 HA LYS A 42 1.220 -5.008 -6.104 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.754 -4.396 -5.789 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.251 -3.778 -4.229 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.726 -6.622 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.192 -6.140 -4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.376 -6.106 -3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.659 -7.229 -2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.003 -5.127 -1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.474 -4.275 -2.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.375 -4.996 0.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.709 -6.380 -0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.346 -6.361 -0.209 1.00 0.00 H new ATOM 321 N CYS A 43 0.772 -2.593 -3.902 1.00 0.00 N ATOM 322 CA CYS A 43 -0.052 -1.935 -2.879 1.00 0.00 C ATOM 323 C CYS A 43 -1.461 -2.543 -2.607 1.00 0.00 C ATOM 324 O CYS A 43 -2.436 -2.187 -3.280 1.00 0.00 O ATOM 325 CB CYS A 43 -0.081 -0.444 -3.255 1.00 0.00 C ATOM 326 SG CYS A 43 -0.753 0.579 -1.920 1.00 0.00 S ATOM 0 H CYS A 43 1.588 -2.022 -4.123 1.00 0.00 H new ATOM 0 HA CYS A 43 0.408 -2.102 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.929 -0.111 -3.494 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.683 -0.308 -4.154 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.029 -0.172 -0.895 1.00 0.00 H new ATOM 331 N PRO A 44 -1.596 -3.458 -1.621 1.00 0.00 N ATOM 332 CA PRO A 44 -2.876 -3.924 -1.084 1.00 0.00 C ATOM 333 C PRO A 44 -3.929 -2.842 -0.804 1.00 0.00 C ATOM 334 O PRO A 44 -5.101 -3.063 -1.106 1.00 0.00 O ATOM 335 CB PRO A 44 -2.517 -4.689 0.192 1.00 0.00 C ATOM 336 CG PRO A 44 -1.167 -5.305 -0.160 1.00 0.00 C ATOM 337 CD PRO A 44 -0.512 -4.236 -1.035 1.00 0.00 C ATOM 0 HA PRO A 44 -3.369 -4.534 -1.841 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.448 -4.028 1.056 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.260 -5.450 0.431 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.575 -5.514 0.731 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.282 -6.248 -0.695 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.146 -3.600 -0.443 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.101 -4.693 -1.812 1.00 0.00 H new ATOM 345 N GLU A 45 -3.551 -1.659 -0.310 1.00 0.00 N ATOM 346 CA GLU A 45 -4.475 -0.523 -0.122 1.00 0.00 C ATOM 347 C GLU A 45 -5.074 0.041 -1.424 1.00 0.00 C ATOM 348 O GLU A 45 -6.023 0.825 -1.367 1.00 0.00 O ATOM 349 CB GLU A 45 -3.809 0.605 0.688 1.00 0.00 C ATOM 350 CG GLU A 45 -3.848 0.361 2.202 1.00 0.00 C ATOM 351 CD GLU A 45 -5.265 0.385 2.807 1.00 0.00 C ATOM 352 OE1 GLU A 45 -6.258 0.724 2.117 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.406 0.028 4.001 1.00 0.00 O ATOM 0 H GLU A 45 -2.593 -1.456 -0.026 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.314 -0.936 0.438 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.772 0.710 0.369 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.308 1.548 0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.390 -0.605 2.415 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.240 1.119 2.697 1.00 0.00 H new ATOM 360 N ARG A 46 -4.595 -0.391 -2.597 1.00 0.00 N ATOM 361 CA ARG A 46 -5.191 -0.097 -3.911 1.00 0.00 C ATOM 362 C ARG A 46 -5.824 -1.333 -4.574 1.00 0.00 C ATOM 363 O ARG A 46 -6.704 -1.169 -5.419 1.00 0.00 O ATOM 364 CB ARG A 46 -4.106 0.558 -4.789 1.00 0.00 C ATOM 365 CG ARG A 46 -4.683 1.246 -6.039 1.00 0.00 C ATOM 366 CD ARG A 46 -3.593 1.859 -6.930 1.00 0.00 C ATOM 367 NE ARG A 46 -2.688 0.839 -7.498 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.943 -0.028 -8.459 1.00 0.00 C ATOM 369 NH1 ARG A 46 -4.080 -0.082 -9.093 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.030 -0.889 -8.784 1.00 0.00 N ATOM 0 H ARG A 46 -3.759 -0.971 -2.663 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.024 0.594 -3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.560 1.292 -4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.388 -0.202 -5.097 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.255 0.520 -6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.378 2.027 -5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.062 2.416 -7.741 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.011 2.573 -6.347 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.751 0.800 -7.098 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.829 0.568 -8.854 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.221 -0.774 -9.829 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.133 -0.888 -8.299 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.209 -1.567 -9.525 1.00 0.00 H new ATOM 384 N GLN A 47 -5.429 -2.555 -4.189 1.00 0.00 N ATOM 385 CA GLN A 47 -5.715 -3.780 -4.963 1.00 0.00 C ATOM 386 C GLN A 47 -6.308 -4.973 -4.185 1.00 0.00 C ATOM 387 O GLN A 47 -6.919 -5.837 -4.816 1.00 0.00 O ATOM 388 CB GLN A 47 -4.428 -4.246 -5.673 1.00 0.00 C ATOM 389 CG GLN A 47 -3.821 -3.182 -6.600 1.00 0.00 C ATOM 390 CD GLN A 47 -2.739 -3.750 -7.515 1.00 0.00 C ATOM 391 OE1 GLN A 47 -2.841 -3.713 -8.735 1.00 0.00 O ATOM 392 NE2 GLN A 47 -1.651 -4.260 -6.983 1.00 0.00 N ATOM 0 H GLN A 47 -4.902 -2.726 -3.333 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.501 -3.480 -5.656 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -3.689 -4.527 -4.922 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.647 -5.141 -6.255 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.611 -2.741 -7.208 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.397 -2.379 -5.997 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.549 -4.299 -5.969 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.908 -4.617 -7.584 1.00 0.00 H new ATOM 401 N ALA A 48 -6.158 -5.056 -2.856 1.00 0.00 N ATOM 402 CA ALA A 48 -6.443 -6.284 -2.088 1.00 0.00 C ATOM 403 C ALA A 48 -7.111 -6.083 -0.705 1.00 0.00 C ATOM 404 O ALA A 48 -7.459 -7.070 -0.049 1.00 0.00 O ATOM 405 CB ALA A 48 -5.137 -7.084 -1.968 1.00 0.00 C ATOM 0 H ALA A 48 -5.837 -4.278 -2.281 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.202 -6.831 -2.647 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.321 -7.998 -1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.774 -7.339 -2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.388 -6.483 -1.452 1.00 0.00 H new ATOM 411 N GLY A 49 -7.340 -4.838 -0.267 1.00 0.00 N ATOM 412 CA GLY A 49 -8.082 -4.496 0.961 1.00 0.00 C ATOM 413 C GLY A 49 -8.666 -3.092 0.944 1.00 0.00 C ATOM 414 O GLY A 49 -8.982 -2.559 2.026 1.00 0.00 O ATOM 415 OXT GLY A 49 -8.804 -2.515 -0.156 1.00 0.00 O ATOM 0 H GLY A 49 -7.006 -4.015 -0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.889 -5.215 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.416 -4.594 1.818 1.00 0.00 H new