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 -152:sc= 2.15 USER MOD Set 1.2: A 33 CYS SG : rot -31:sc= 0.6 USER MOD Set 1.3: A 38 HIS : no HD1:sc= -0.713 K(o=6.5,f=2.7) USER MOD Set 1.4: A 43 CYS SG : rot 40:sc= 3.56 USER MOD Set 1.5: A 47 GLN : amide:sc= 0.916 K(o=6.5,f=5.4) USER MOD Single : A 28 GLN : amide:sc= 0.876 K(o=0.88,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ -179:sc= 1.06 (180deg=1.06) USER MOD Single : A 35 LYS NZ :NH3+ -129:sc= 0.625 (180deg=-0.234) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 174:sc= 0 (180deg=-0.0379) USER MOD Single : A 42 LYS NZ :NH3+ 166:sc= 1.24 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -6.014 -3.367 4.667 1.00 0.00 N ATOM 28 CA ALA A 24 -5.209 -2.285 5.253 1.00 0.00 C ATOM 29 C ALA A 24 -5.916 -0.917 5.093 1.00 0.00 C ATOM 30 O ALA A 24 -6.583 -0.694 4.077 1.00 0.00 O ATOM 31 CB ALA A 24 -3.823 -2.298 4.591 1.00 0.00 C ATOM 0 HA ALA A 24 -5.092 -2.445 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.211 -1.501 5.013 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.342 -3.260 4.772 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.931 -2.142 3.518 1.00 0.00 H new ATOM 37 N PRO A 25 -5.806 0.013 6.061 1.00 0.00 N ATOM 38 CA PRO A 25 -6.649 1.216 6.110 1.00 0.00 C ATOM 39 C PRO A 25 -6.189 2.379 5.207 1.00 0.00 C ATOM 40 O PRO A 25 -6.927 3.356 5.074 1.00 0.00 O ATOM 41 CB PRO A 25 -6.632 1.631 7.586 1.00 0.00 C ATOM 42 CG PRO A 25 -5.238 1.207 8.039 1.00 0.00 C ATOM 43 CD PRO A 25 -5.033 -0.109 7.293 1.00 0.00 C ATOM 0 HA PRO A 25 -7.641 0.984 5.723 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.788 2.703 7.707 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -7.413 1.129 8.157 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.483 1.946 7.773 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -5.186 1.073 9.119 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.978 -0.278 7.078 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.376 -0.955 7.889 1.00 0.00 H new ATOM 51 N ARG A 26 -4.979 2.311 4.621 1.00 0.00 N ATOM 52 CA ARG A 26 -4.243 3.376 3.884 1.00 0.00 C ATOM 53 C ARG A 26 -3.950 4.668 4.677 1.00 0.00 C ATOM 54 O ARG A 26 -2.841 5.184 4.557 1.00 0.00 O ATOM 55 CB ARG A 26 -4.902 3.612 2.503 1.00 0.00 C ATOM 56 CG ARG A 26 -4.377 4.813 1.693 1.00 0.00 C ATOM 57 CD ARG A 26 -2.877 4.792 1.344 1.00 0.00 C ATOM 58 NE ARG A 26 -2.546 3.903 0.212 1.00 0.00 N ATOM 59 CZ ARG A 26 -2.629 4.196 -1.074 1.00 0.00 C ATOM 60 NH1 ARG A 26 -3.184 5.294 -1.507 1.00 0.00 N ATOM 61 NH2 ARG A 26 -2.141 3.392 -1.973 1.00 0.00 N ATOM 0 H ARG A 26 -4.441 1.445 4.648 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.234 2.997 3.723 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.771 2.711 1.903 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.974 3.743 2.653 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.944 4.875 0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.586 5.723 2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.554 5.805 1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.313 4.475 2.221 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.219 2.966 0.447 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.574 5.964 -0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.228 5.483 -2.508 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.688 2.524 -1.688 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.212 3.630 -2.962 1.00 0.00 H new ATOM 75 N ARG A 27 -4.837 5.139 5.564 1.00 0.00 N ATOM 76 CA ARG A 27 -4.617 6.258 6.519 1.00 0.00 C ATOM 77 C ARG A 27 -3.354 6.089 7.382 1.00 0.00 C ATOM 78 O ARG A 27 -2.709 7.074 7.738 1.00 0.00 O ATOM 79 CB ARG A 27 -5.891 6.408 7.380 1.00 0.00 C ATOM 80 CG ARG A 27 -5.900 7.532 8.438 1.00 0.00 C ATOM 81 CD ARG A 27 -5.806 8.960 7.877 1.00 0.00 C ATOM 82 NE ARG A 27 -4.425 9.331 7.514 1.00 0.00 N ATOM 83 CZ ARG A 27 -4.021 10.443 6.932 1.00 0.00 C ATOM 84 NH1 ARG A 27 -4.844 11.402 6.615 1.00 0.00 N ATOM 85 NH2 ARG A 27 -2.759 10.608 6.654 1.00 0.00 N ATOM 0 H ARG A 27 -5.772 4.740 5.647 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.436 7.171 5.951 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.735 6.569 6.709 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.066 5.462 7.891 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.815 7.449 9.025 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.067 7.372 9.122 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.445 9.045 6.998 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.186 9.664 8.617 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.700 8.650 7.739 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.839 11.307 6.816 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.493 12.248 6.166 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.086 9.878 6.887 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.444 11.467 6.204 1.00 0.00 H new ATOM 99 N GLN A 28 -2.975 4.840 7.645 1.00 0.00 N ATOM 100 CA GLN A 28 -1.716 4.396 8.263 1.00 0.00 C ATOM 101 C GLN A 28 -0.436 4.880 7.543 1.00 0.00 C ATOM 102 O GLN A 28 0.641 4.885 8.142 1.00 0.00 O ATOM 103 CB GLN A 28 -1.797 2.857 8.271 1.00 0.00 C ATOM 104 CG GLN A 28 -0.606 2.090 8.857 1.00 0.00 C ATOM 105 CD GLN A 28 -0.816 0.593 8.665 1.00 0.00 C ATOM 106 OE1 GLN A 28 -0.641 0.062 7.577 1.00 0.00 O ATOM 107 NE2 GLN A 28 -1.213 -0.137 9.683 1.00 0.00 N ATOM 0 H GLN A 28 -3.580 4.051 7.417 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.625 4.830 9.259 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.689 2.570 8.828 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.941 2.522 7.244 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.317 2.403 8.369 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.499 2.319 9.917 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.362 0.297 10.594 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.372 -1.137 9.562 1.00 0.00 H new ATOM 116 N GLY A 29 -0.522 5.247 6.259 1.00 0.00 N ATOM 117 CA GLY A 29 0.640 5.429 5.382 1.00 0.00 C ATOM 118 C GLY A 29 1.173 4.098 4.835 1.00 0.00 C ATOM 119 O GLY A 29 2.383 3.946 4.677 1.00 0.00 O ATOM 0 H GLY A 29 -1.412 5.428 5.794 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.366 6.077 4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.432 5.936 5.933 1.00 0.00 H new ATOM 123 N CYS A 30 0.278 3.126 4.599 1.00 0.00 N ATOM 124 CA CYS A 30 0.552 1.775 4.090 1.00 0.00 C ATOM 125 C CYS A 30 1.646 0.967 4.837 1.00 0.00 C ATOM 126 O CYS A 30 2.219 0.041 4.265 1.00 0.00 O ATOM 127 CB CYS A 30 0.790 1.871 2.566 1.00 0.00 C ATOM 128 SG CYS A 30 -0.760 1.672 1.649 1.00 0.00 S ATOM 0 H CYS A 30 -0.717 3.272 4.769 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.331 1.170 4.298 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.237 2.835 2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.500 1.104 2.257 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.508 1.184 0.471 1.00 0.00 H new ATOM 133 N TRP A 31 1.968 1.267 6.099 1.00 0.00 N ATOM 134 CA TRP A 31 3.082 0.615 6.812 1.00 0.00 C ATOM 135 C TRP A 31 2.955 -0.922 6.945 1.00 0.00 C ATOM 136 O TRP A 31 3.964 -1.628 6.862 1.00 0.00 O ATOM 137 CB TRP A 31 3.279 1.291 8.174 1.00 0.00 C ATOM 138 CG TRP A 31 4.635 1.087 8.780 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.910 0.347 9.880 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.918 1.628 8.333 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.266 0.397 10.145 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.936 1.176 9.227 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.326 2.463 7.267 1.00 0.00 C ATOM 144 CZ2 TRP A 31 8.284 1.538 9.078 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.678 2.828 7.105 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.655 2.371 8.008 1.00 0.00 C ATOM 0 H TRP A 31 1.471 1.962 6.656 1.00 0.00 H new ATOM 0 HA TRP A 31 3.971 0.753 6.197 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.102 2.361 8.063 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.526 0.913 8.865 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.182 -0.199 10.461 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.715 -0.084 10.924 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.590 2.827 6.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 9.027 1.181 9.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.966 3.464 6.281 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.688 2.659 7.880 1.00 0.00 H new ATOM 157 N LYS A 32 1.728 -1.453 7.078 1.00 0.00 N ATOM 158 CA LYS A 32 1.409 -2.901 7.102 1.00 0.00 C ATOM 159 C LYS A 32 1.096 -3.467 5.710 1.00 0.00 C ATOM 160 O LYS A 32 1.391 -4.631 5.432 1.00 0.00 O ATOM 161 CB LYS A 32 0.241 -3.127 8.083 1.00 0.00 C ATOM 162 CG LYS A 32 -0.065 -4.605 8.399 1.00 0.00 C ATOM 163 CD LYS A 32 -1.188 -5.265 7.575 1.00 0.00 C ATOM 164 CE LYS A 32 -2.555 -4.612 7.824 1.00 0.00 C ATOM 165 NZ LYS A 32 -3.672 -5.506 7.424 1.00 0.00 N ATOM 0 H LYS A 32 0.897 -0.869 7.176 1.00 0.00 H new ATOM 0 HA LYS A 32 2.290 -3.446 7.441 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.464 -2.610 9.016 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.656 -2.666 7.670 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.849 -5.181 8.254 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.326 -4.681 9.455 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.944 -5.199 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.243 -6.325 7.824 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.651 -4.360 8.880 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.619 -3.678 7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.579 -5.025 7.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.585 -5.740 6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.635 -6.380 7.986 1.00 0.00 H new ATOM 179 N CYS A 33 0.543 -2.640 4.820 1.00 0.00 N ATOM 180 CA CYS A 33 0.401 -2.937 3.395 1.00 0.00 C ATOM 181 C CYS A 33 1.780 -3.267 2.776 1.00 0.00 C ATOM 182 O CYS A 33 1.978 -4.342 2.210 1.00 0.00 O ATOM 183 CB CYS A 33 -0.292 -1.723 2.762 1.00 0.00 C ATOM 184 SG CYS A 33 -0.498 -1.937 0.983 1.00 0.00 S ATOM 0 H CYS A 33 0.173 -1.725 5.077 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.208 -3.822 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.266 -1.575 3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.294 -0.825 2.957 1.00 0.00 H new ATOM 0 HG CYS A 33 0.478 -2.659 0.517 1.00 0.00 H new ATOM 189 N GLY A 34 2.774 -2.405 2.997 1.00 0.00 N ATOM 190 CA GLY A 34 4.179 -2.683 2.692 1.00 0.00 C ATOM 191 C GLY A 34 5.064 -1.462 2.433 1.00 0.00 C ATOM 192 O GLY A 34 6.108 -1.625 1.810 1.00 0.00 O ATOM 0 H GLY A 34 2.623 -1.480 3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.606 -3.247 3.522 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.219 -3.328 1.815 1.00 0.00 H new ATOM 196 N LYS A 35 4.686 -0.244 2.850 1.00 0.00 N ATOM 197 CA LYS A 35 5.406 1.022 2.564 1.00 0.00 C ATOM 198 C LYS A 35 6.887 1.051 2.991 1.00 0.00 C ATOM 199 O LYS A 35 7.651 1.888 2.508 1.00 0.00 O ATOM 200 CB LYS A 35 4.579 2.195 3.130 1.00 0.00 C ATOM 201 CG LYS A 35 5.066 3.588 2.695 1.00 0.00 C ATOM 202 CD LYS A 35 5.976 4.252 3.746 1.00 0.00 C ATOM 203 CE LYS A 35 6.848 5.374 3.164 1.00 0.00 C ATOM 204 NZ LYS A 35 7.857 4.854 2.201 1.00 0.00 N ATOM 0 H LYS A 35 3.847 -0.101 3.413 1.00 0.00 H new ATOM 0 HA LYS A 35 5.484 1.118 1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.541 2.074 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.595 2.142 4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.608 3.502 1.753 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.204 4.229 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.359 4.658 4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.620 3.494 4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.212 6.105 2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.356 5.896 3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.798 5.215 2.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.865 3.815 2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.614 5.168 1.240 1.00 0.00 H new ATOM 218 N THR A 36 7.320 0.099 3.813 1.00 0.00 N ATOM 219 CA THR A 36 8.736 -0.241 4.052 1.00 0.00 C ATOM 220 C THR A 36 9.536 -0.553 2.770 1.00 0.00 C ATOM 221 O THR A 36 10.762 -0.409 2.775 1.00 0.00 O ATOM 222 CB THR A 36 8.839 -1.437 5.014 1.00 0.00 C ATOM 223 OG1 THR A 36 8.073 -2.519 4.524 1.00 0.00 O ATOM 224 CG2 THR A 36 8.308 -1.100 6.410 1.00 0.00 C ATOM 0 H THR A 36 6.679 -0.482 4.354 1.00 0.00 H new ATOM 0 HA THR A 36 9.182 0.652 4.490 1.00 0.00 H new ATOM 0 HB THR A 36 9.896 -1.694 5.081 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.145 -3.277 5.141 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.401 -1.974 7.055 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.885 -0.276 6.830 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.260 -0.810 6.340 1.00 0.00 H new ATOM 232 N GLY A 37 8.877 -0.923 1.660 1.00 0.00 N ATOM 233 CA GLY A 37 9.511 -1.106 0.342 1.00 0.00 C ATOM 234 C GLY A 37 8.592 -1.322 -0.880 1.00 0.00 C ATOM 235 O GLY A 37 9.110 -1.422 -1.995 1.00 0.00 O ATOM 0 H GLY A 37 7.874 -1.106 1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.129 -0.230 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.183 -1.962 0.410 1.00 0.00 H new ATOM 239 N HIS A 38 7.263 -1.416 -0.723 1.00 0.00 N ATOM 240 CA HIS A 38 6.316 -1.662 -1.825 1.00 0.00 C ATOM 241 C HIS A 38 6.190 -0.489 -2.818 1.00 0.00 C ATOM 242 O HIS A 38 6.601 0.641 -2.537 1.00 0.00 O ATOM 243 CB HIS A 38 4.940 -2.114 -1.279 1.00 0.00 C ATOM 244 CG HIS A 38 3.985 -1.056 -0.753 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.147 0.314 -0.749 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.737 -1.303 -0.245 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.028 0.870 -0.253 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.131 -0.079 0.076 1.00 0.00 N ATOM 0 H HIS A 38 6.808 -1.322 0.185 1.00 0.00 H new ATOM 0 HA HIS A 38 6.737 -2.478 -2.411 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.429 -2.655 -2.075 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.121 -2.827 -0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.293 -2.279 -0.113 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.870 1.932 -0.135 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.203 0.063 0.476 1.00 0.00 H new ATOM 256 N VAL A 39 5.542 -0.751 -3.957 1.00 0.00 N ATOM 257 CA VAL A 39 5.367 0.174 -5.094 1.00 0.00 C ATOM 258 C VAL A 39 3.887 0.193 -5.512 1.00 0.00 C ATOM 259 O VAL A 39 3.139 -0.736 -5.204 1.00 0.00 O ATOM 260 CB VAL A 39 6.301 -0.260 -6.257 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.241 0.659 -7.486 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.773 -0.297 -5.815 1.00 0.00 C ATOM 0 H VAL A 39 5.102 -1.656 -4.125 1.00 0.00 H new ATOM 0 HA VAL A 39 5.643 1.190 -4.810 1.00 0.00 H new ATOM 0 HB VAL A 39 5.934 -1.249 -6.530 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.922 0.287 -8.252 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.225 0.674 -7.880 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.534 1.669 -7.200 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.397 -0.605 -6.654 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.078 0.695 -5.481 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.889 -1.007 -4.997 1.00 0.00 H new ATOM 272 N MET A 40 3.445 1.223 -6.239 1.00 0.00 N ATOM 273 CA MET A 40 2.070 1.364 -6.761 1.00 0.00 C ATOM 274 C MET A 40 1.561 0.186 -7.622 1.00 0.00 C ATOM 275 O MET A 40 0.354 0.022 -7.782 1.00 0.00 O ATOM 276 CB MET A 40 1.941 2.699 -7.516 1.00 0.00 C ATOM 277 CG MET A 40 2.789 2.766 -8.798 1.00 0.00 C ATOM 278 SD MET A 40 2.674 4.330 -9.714 1.00 0.00 S ATOM 279 CE MET A 40 3.590 5.439 -8.605 1.00 0.00 C ATOM 0 H MET A 40 4.046 2.008 -6.491 1.00 0.00 H new ATOM 0 HA MET A 40 1.419 1.352 -5.887 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.894 2.861 -7.774 1.00 0.00 H new ATOM 0 HB3 MET A 40 2.236 3.512 -6.852 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.832 2.592 -8.535 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.487 1.953 -9.458 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.701 6.415 -9.077 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.044 5.549 -7.668 1.00 0.00 H new ATOM 0 HE3 MET A 40 4.575 5.019 -8.403 1.00 0.00 H new ATOM 289 N ALA A 41 2.456 -0.661 -8.146 1.00 0.00 N ATOM 290 CA ALA A 41 2.127 -1.915 -8.838 1.00 0.00 C ATOM 291 C ALA A 41 1.756 -3.088 -7.893 1.00 0.00 C ATOM 292 O ALA A 41 1.331 -4.147 -8.363 1.00 0.00 O ATOM 293 CB ALA A 41 3.331 -2.280 -9.718 1.00 0.00 C ATOM 0 H ALA A 41 3.460 -0.488 -8.099 1.00 0.00 H new ATOM 0 HA ALA A 41 1.227 -1.751 -9.431 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.125 -3.209 -10.250 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.511 -1.482 -10.438 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.214 -2.409 -9.092 1.00 0.00 H new ATOM 299 N LYS A 42 1.916 -2.913 -6.571 1.00 0.00 N ATOM 300 CA LYS A 42 1.786 -3.949 -5.526 1.00 0.00 C ATOM 301 C LYS A 42 0.891 -3.513 -4.360 1.00 0.00 C ATOM 302 O LYS A 42 0.148 -4.342 -3.836 1.00 0.00 O ATOM 303 CB LYS A 42 3.210 -4.314 -5.057 1.00 0.00 C ATOM 304 CG LYS A 42 3.321 -5.392 -3.965 1.00 0.00 C ATOM 305 CD LYS A 42 2.705 -6.743 -4.361 1.00 0.00 C ATOM 306 CE LYS A 42 3.157 -7.828 -3.373 1.00 0.00 C ATOM 307 NZ LYS A 42 2.497 -9.128 -3.646 1.00 0.00 N ATOM 0 H LYS A 42 2.151 -2.001 -6.180 1.00 0.00 H new ATOM 0 HA LYS A 42 1.287 -4.824 -5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.779 -4.648 -5.925 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.691 -3.407 -4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.373 -5.541 -3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.831 -5.031 -3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.617 -6.671 -4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.009 -7.010 -5.373 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.239 -7.949 -3.435 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.929 -7.511 -2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.990 -9.883 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.505 -9.086 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.533 -9.328 -4.666 1.00 0.00 H new ATOM 321 N CYS A 43 0.891 -2.227 -3.998 1.00 0.00 N ATOM 322 CA CYS A 43 -0.002 -1.651 -2.988 1.00 0.00 C ATOM 323 C CYS A 43 -1.508 -1.975 -3.213 1.00 0.00 C ATOM 324 O CYS A 43 -2.152 -2.423 -2.262 1.00 0.00 O ATOM 325 CB CYS A 43 0.308 -0.149 -2.876 1.00 0.00 C ATOM 326 SG CYS A 43 -0.728 0.612 -1.603 1.00 0.00 S ATOM 0 H CYS A 43 1.526 -1.542 -4.408 1.00 0.00 H new ATOM 0 HA CYS A 43 0.196 -2.126 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.361 -0.005 -2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.134 0.338 -3.836 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.831 -0.194 -0.588 1.00 0.00 H new ATOM 331 N PRO A 44 -2.094 -1.844 -4.426 1.00 0.00 N ATOM 332 CA PRO A 44 -3.495 -2.210 -4.678 1.00 0.00 C ATOM 333 C PRO A 44 -3.853 -3.667 -4.336 1.00 0.00 C ATOM 334 O PRO A 44 -4.973 -3.945 -3.908 1.00 0.00 O ATOM 335 CB PRO A 44 -3.741 -1.934 -6.165 1.00 0.00 C ATOM 336 CG PRO A 44 -2.705 -0.869 -6.507 1.00 0.00 C ATOM 337 CD PRO A 44 -1.520 -1.261 -5.630 1.00 0.00 C ATOM 0 HA PRO A 44 -4.133 -1.620 -4.021 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.607 -2.832 -6.767 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.756 -1.579 -6.345 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.447 -0.881 -7.566 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.064 0.134 -6.278 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.875 -1.975 -6.141 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -0.907 -0.392 -5.390 1.00 0.00 H new ATOM 345 N GLU A 45 -2.909 -4.601 -4.505 1.00 0.00 N ATOM 346 CA GLU A 45 -3.067 -6.005 -4.103 1.00 0.00 C ATOM 347 C GLU A 45 -2.876 -6.170 -2.586 1.00 0.00 C ATOM 348 O GLU A 45 -3.735 -6.734 -1.905 1.00 0.00 O ATOM 349 CB GLU A 45 -2.044 -6.858 -4.874 1.00 0.00 C ATOM 350 CG GLU A 45 -2.188 -8.370 -4.630 1.00 0.00 C ATOM 351 CD GLU A 45 -0.807 -9.027 -4.458 1.00 0.00 C ATOM 352 OE1 GLU A 45 -0.254 -8.989 -3.333 1.00 0.00 O ATOM 353 OE2 GLU A 45 -0.242 -9.560 -5.441 1.00 0.00 O ATOM 0 H GLU A 45 -2.003 -4.401 -4.930 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.077 -6.337 -4.342 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.150 -6.660 -5.941 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.038 -6.548 -4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.792 -8.544 -3.740 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.713 -8.830 -5.467 1.00 0.00 H new ATOM 360 N ARG A 46 -1.774 -5.639 -2.034 1.00 0.00 N ATOM 361 CA ARG A 46 -1.431 -5.735 -0.605 1.00 0.00 C ATOM 362 C ARG A 46 -2.464 -5.100 0.329 1.00 0.00 C ATOM 363 O ARG A 46 -2.674 -5.612 1.428 1.00 0.00 O ATOM 364 CB ARG A 46 -0.042 -5.125 -0.370 1.00 0.00 C ATOM 365 CG ARG A 46 1.120 -6.097 -0.644 1.00 0.00 C ATOM 366 CD ARG A 46 1.153 -7.327 0.285 1.00 0.00 C ATOM 367 NE ARG A 46 1.077 -6.934 1.707 1.00 0.00 N ATOM 368 CZ ARG A 46 0.137 -7.241 2.583 1.00 0.00 C ATOM 369 NH1 ARG A 46 -0.778 -8.136 2.369 1.00 0.00 N ATOM 370 NH2 ARG A 46 0.061 -6.648 3.734 1.00 0.00 N ATOM 0 H ARG A 46 -1.083 -5.121 -2.577 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.427 -6.796 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.072 -4.249 -1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.022 -4.779 0.662 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.056 -6.439 -1.677 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.061 -5.556 -0.545 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.321 -7.988 0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.069 -7.891 0.111 1.00 0.00 H new ATOM 0 HE ARG A 46 1.842 -6.356 2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.796 -8.645 1.486 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.479 -8.330 3.084 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.737 -5.925 3.981 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.675 -6.904 4.392 1.00 0.00 H new ATOM 384 N GLN A 47 -3.179 -4.071 -0.125 1.00 0.00 N ATOM 385 CA GLN A 47 -4.319 -3.480 0.580 1.00 0.00 C ATOM 386 C GLN A 47 -5.433 -4.481 0.936 1.00 0.00 C ATOM 387 O GLN A 47 -6.156 -4.247 1.905 1.00 0.00 O ATOM 388 CB GLN A 47 -4.897 -2.331 -0.258 1.00 0.00 C ATOM 389 CG GLN A 47 -4.162 -1.006 -0.021 1.00 0.00 C ATOM 390 CD GLN A 47 -4.744 0.099 -0.895 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.910 0.463 -0.783 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.974 0.660 -1.799 1.00 0.00 N ATOM 0 H GLN A 47 -2.978 -3.613 -1.014 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.934 -3.115 1.532 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.839 -2.591 -1.315 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.953 -2.205 -0.018 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.240 -0.724 1.029 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.101 -1.129 -0.240 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.003 0.362 -1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.347 1.393 -2.402 1.00 0.00 H new ATOM 401 N ALA A 48 -5.574 -5.596 0.209 1.00 0.00 N ATOM 402 CA ALA A 48 -6.540 -6.652 0.528 1.00 0.00 C ATOM 403 C ALA A 48 -6.162 -7.493 1.770 1.00 0.00 C ATOM 404 O ALA A 48 -7.037 -8.133 2.360 1.00 0.00 O ATOM 405 CB ALA A 48 -6.709 -7.547 -0.707 1.00 0.00 C ATOM 0 H ALA A 48 -5.017 -5.791 -0.623 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.482 -6.169 0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.425 -8.339 -0.487 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.074 -6.949 -1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.748 -7.989 -0.970 1.00 0.00 H new ATOM 411 N GLY A 49 -4.894 -7.463 2.212 1.00 0.00 N ATOM 412 CA GLY A 49 -4.345 -8.272 3.316 1.00 0.00 C ATOM 413 C GLY A 49 -3.652 -7.428 4.375 1.00 0.00 C ATOM 414 O GLY A 49 -2.430 -7.594 4.566 1.00 0.00 O ATOM 415 OXT GLY A 49 -4.358 -6.627 5.022 1.00 0.00 O ATOM 0 H GLY A 49 -4.194 -6.850 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.151 -8.840 3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.636 -8.996 2.913 1.00 0.00 H new