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= 0.729 USER MOD Set 1.2: A 33 CYS SG : rot -104:sc= 1.75 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.604 K(o=3.4,f=-2.7!) USER MOD Set 1.4: A 43 CYS SG : rot 6:sc= 1.55 USER MOD Set 2.1: A 32 LYS NZ :NH3+ -161:sc= 1.93 (180deg=0.323) USER MOD Set 2.2: A 47 GLN : amide:sc= 0.834 K(o=2.8,f=-4.7) USER MOD Single : A 28 GLN : amide:sc= 0.667 K(o=0.67,f=-10!) USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= 2.52 (180deg=2.42) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 177:sc= 0.564 (180deg=0.558) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -5.588 2.428 -2.090 1.00 0.00 N ATOM 28 CA ALA A 24 -6.067 3.732 -1.623 1.00 0.00 C ATOM 29 C ALA A 24 -5.298 4.148 -0.342 1.00 0.00 C ATOM 30 O ALA A 24 -5.863 4.136 0.757 1.00 0.00 O ATOM 31 CB ALA A 24 -7.589 3.644 -1.422 1.00 0.00 C ATOM 0 HA ALA A 24 -5.875 4.514 -2.358 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.966 4.606 -1.074 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.067 3.387 -2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.814 2.876 -0.682 1.00 0.00 H new ATOM 37 N PRO A 25 -3.996 4.490 -0.449 1.00 0.00 N ATOM 38 CA PRO A 25 -3.059 4.545 0.685 1.00 0.00 C ATOM 39 C PRO A 25 -3.428 5.537 1.800 1.00 0.00 C ATOM 40 O PRO A 25 -3.005 5.357 2.945 1.00 0.00 O ATOM 41 CB PRO A 25 -1.687 4.864 0.072 1.00 0.00 C ATOM 42 CG PRO A 25 -2.013 5.495 -1.279 1.00 0.00 C ATOM 43 CD PRO A 25 -3.285 4.762 -1.690 1.00 0.00 C ATOM 0 HA PRO A 25 -3.078 3.588 1.206 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.119 5.547 0.703 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.085 3.963 -0.045 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -2.173 6.570 -1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.209 5.347 -2.000 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.889 5.371 -2.363 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.052 3.838 -2.219 1.00 0.00 H new ATOM 51 N ARG A 26 -4.251 6.555 1.508 1.00 0.00 N ATOM 52 CA ARG A 26 -4.695 7.609 2.447 1.00 0.00 C ATOM 53 C ARG A 26 -5.394 7.124 3.731 1.00 0.00 C ATOM 54 O ARG A 26 -5.600 7.935 4.636 1.00 0.00 O ATOM 55 CB ARG A 26 -5.552 8.641 1.683 1.00 0.00 C ATOM 56 CG ARG A 26 -6.961 8.138 1.290 1.00 0.00 C ATOM 57 CD ARG A 26 -8.105 8.935 1.940 1.00 0.00 C ATOM 58 NE ARG A 26 -8.045 8.909 3.417 1.00 0.00 N ATOM 59 CZ ARG A 26 -9.032 9.088 4.274 1.00 0.00 C ATOM 60 NH1 ARG A 26 -10.257 9.321 3.894 1.00 0.00 N ATOM 61 NH2 ARG A 26 -8.790 9.037 5.552 1.00 0.00 N ATOM 0 H ARG A 26 -4.644 6.676 0.575 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.784 8.070 2.827 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.657 9.534 2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.021 8.938 0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.066 8.187 0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.055 7.089 1.572 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.065 9.969 1.596 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.061 8.527 1.611 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.127 8.731 3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.482 9.371 2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.990 9.454 4.590 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.842 8.860 5.885 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.548 9.174 6.220 1.00 0.00 H new ATOM 75 N ARG A 27 -5.791 5.847 3.818 1.00 0.00 N ATOM 76 CA ARG A 27 -6.424 5.232 5.009 1.00 0.00 C ATOM 77 C ARG A 27 -5.446 4.517 5.956 1.00 0.00 C ATOM 78 O ARG A 27 -5.864 4.066 7.022 1.00 0.00 O ATOM 79 CB ARG A 27 -7.581 4.311 4.569 1.00 0.00 C ATOM 80 CG ARG A 27 -7.129 3.024 3.857 1.00 0.00 C ATOM 81 CD ARG A 27 -8.333 2.226 3.342 1.00 0.00 C ATOM 82 NE ARG A 27 -7.905 1.180 2.399 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.453 0.003 2.174 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.479 -0.476 2.812 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.958 -0.749 1.251 1.00 0.00 N ATOM 0 H ARG A 27 -5.681 5.190 3.046 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.821 6.052 5.608 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.168 4.040 5.446 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.241 4.868 3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.473 3.277 3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.548 2.409 4.545 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.859 1.771 4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.037 2.898 2.851 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.075 1.395 1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.922 0.071 3.550 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.842 -1.399 2.574 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.155 -0.430 0.709 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.369 -1.663 1.063 1.00 0.00 H new ATOM 99 N GLN A 28 -4.167 4.399 5.580 1.00 0.00 N ATOM 100 CA GLN A 28 -3.159 3.619 6.324 1.00 0.00 C ATOM 101 C GLN A 28 -1.728 4.203 6.269 1.00 0.00 C ATOM 102 O GLN A 28 -0.880 3.844 7.088 1.00 0.00 O ATOM 103 CB GLN A 28 -3.162 2.187 5.744 1.00 0.00 C ATOM 104 CG GLN A 28 -2.643 1.123 6.726 1.00 0.00 C ATOM 105 CD GLN A 28 -2.102 -0.099 5.997 1.00 0.00 C ATOM 106 OE1 GLN A 28 -0.903 -0.301 5.899 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.934 -0.951 5.443 1.00 0.00 N ATOM 0 H GLN A 28 -3.794 4.846 4.742 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.436 3.643 7.378 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.177 1.928 5.444 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.549 2.168 4.843 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.858 1.553 7.347 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.449 0.821 7.395 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.940 -0.800 5.513 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.574 -1.763 4.942 1.00 0.00 H new ATOM 116 N GLY A 29 -1.414 5.056 5.285 1.00 0.00 N ATOM 117 CA GLY A 29 -0.030 5.401 4.920 1.00 0.00 C ATOM 118 C GLY A 29 0.809 4.184 4.490 1.00 0.00 C ATOM 119 O GLY A 29 2.038 4.220 4.588 1.00 0.00 O ATOM 0 H GLY A 29 -2.115 5.530 4.716 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.046 6.127 4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.453 5.884 5.770 1.00 0.00 H new ATOM 123 N CYS A 30 0.135 3.099 4.080 1.00 0.00 N ATOM 124 CA CYS A 30 0.638 1.752 3.792 1.00 0.00 C ATOM 125 C CYS A 30 1.646 1.142 4.797 1.00 0.00 C ATOM 126 O CYS A 30 2.371 0.205 4.451 1.00 0.00 O ATOM 127 CB CYS A 30 1.102 1.719 2.331 1.00 0.00 C ATOM 128 SG CYS A 30 -0.358 1.610 1.273 1.00 0.00 S ATOM 0 H CYS A 30 -0.872 3.150 3.928 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.195 1.065 3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.676 2.615 2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.759 0.866 2.161 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.046 1.008 0.164 1.00 0.00 H new ATOM 133 N TRP A 31 1.693 1.626 6.042 1.00 0.00 N ATOM 134 CA TRP A 31 2.669 1.210 7.065 1.00 0.00 C ATOM 135 C TRP A 31 2.651 -0.286 7.440 1.00 0.00 C ATOM 136 O TRP A 31 3.609 -0.777 8.043 1.00 0.00 O ATOM 137 CB TRP A 31 2.519 2.097 8.314 1.00 0.00 C ATOM 138 CG TRP A 31 3.724 2.938 8.599 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.933 2.462 8.977 1.00 0.00 C ATOM 140 CD2 TRP A 31 3.878 4.388 8.501 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.823 3.509 9.111 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.231 4.719 8.818 1.00 0.00 C ATOM 143 CE3 TRP A 31 3.018 5.455 8.158 1.00 0.00 C ATOM 144 CZ2 TRP A 31 5.710 6.036 8.783 1.00 0.00 C ATOM 145 CZ3 TRP A 31 3.488 6.785 8.129 1.00 0.00 C ATOM 146 CH2 TRP A 31 4.830 7.076 8.437 1.00 0.00 C ATOM 0 H TRP A 31 1.041 2.334 6.378 1.00 0.00 H new ATOM 0 HA TRP A 31 3.648 1.351 6.607 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.654 2.748 8.186 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.316 1.463 9.177 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.166 1.421 9.148 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.798 3.401 9.392 1.00 0.00 H new ATOM 0 HE3 TRP A 31 1.986 5.250 7.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.742 6.249 9.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.812 7.586 7.868 1.00 0.00 H new ATOM 0 HH2 TRP A 31 5.183 8.096 8.408 1.00 0.00 H new ATOM 157 N LYS A 32 1.596 -1.016 7.057 1.00 0.00 N ATOM 158 CA LYS A 32 1.416 -2.465 7.252 1.00 0.00 C ATOM 159 C LYS A 32 1.160 -3.207 5.928 1.00 0.00 C ATOM 160 O LYS A 32 1.571 -4.358 5.793 1.00 0.00 O ATOM 161 CB LYS A 32 0.296 -2.658 8.290 1.00 0.00 C ATOM 162 CG LYS A 32 0.242 -4.075 8.885 1.00 0.00 C ATOM 163 CD LYS A 32 -0.660 -4.146 10.132 1.00 0.00 C ATOM 164 CE LYS A 32 -2.146 -3.878 9.845 1.00 0.00 C ATOM 165 NZ LYS A 32 -2.892 -5.121 9.522 1.00 0.00 N ATOM 0 H LYS A 32 0.802 -0.592 6.577 1.00 0.00 H new ATOM 0 HA LYS A 32 2.335 -2.913 7.631 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.434 -1.939 9.098 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.663 -2.433 7.823 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.127 -4.770 8.131 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.250 -4.396 9.148 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.560 -5.133 10.584 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.306 -3.422 10.866 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.600 -3.399 10.712 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.233 -3.179 9.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.777 -4.878 9.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.311 -5.725 8.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.112 -5.632 10.401 1.00 0.00 H new ATOM 179 N CYS A 33 0.568 -2.529 4.936 1.00 0.00 N ATOM 180 CA CYS A 33 0.457 -2.946 3.532 1.00 0.00 C ATOM 181 C CYS A 33 1.833 -3.279 2.915 1.00 0.00 C ATOM 182 O CYS A 33 2.003 -4.336 2.299 1.00 0.00 O ATOM 183 CB CYS A 33 -0.240 -1.796 2.786 1.00 0.00 C ATOM 184 SG CYS A 33 -0.376 -2.134 1.012 1.00 0.00 S ATOM 0 H CYS A 33 0.129 -1.623 5.101 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.122 -3.866 3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.235 -1.641 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.318 -0.872 2.939 1.00 0.00 H new ATOM 0 HG CYS A 33 0.505 -1.429 0.367 1.00 0.00 H new ATOM 189 N GLY A 34 2.826 -2.405 3.131 1.00 0.00 N ATOM 190 CA GLY A 34 4.218 -2.649 2.733 1.00 0.00 C ATOM 191 C GLY A 34 5.082 -1.417 2.438 1.00 0.00 C ATOM 192 O GLY A 34 6.103 -1.572 1.773 1.00 0.00 O ATOM 0 H GLY A 34 2.685 -1.505 3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.702 -3.221 3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.211 -3.279 1.844 1.00 0.00 H new ATOM 196 N LYS A 35 4.722 -0.203 2.885 1.00 0.00 N ATOM 197 CA LYS A 35 5.443 1.065 2.601 1.00 0.00 C ATOM 198 C LYS A 35 6.950 1.036 2.913 1.00 0.00 C ATOM 199 O LYS A 35 7.718 1.791 2.319 1.00 0.00 O ATOM 200 CB LYS A 35 4.716 2.215 3.323 1.00 0.00 C ATOM 201 CG LYS A 35 5.171 3.632 2.922 1.00 0.00 C ATOM 202 CD LYS A 35 6.177 4.293 3.884 1.00 0.00 C ATOM 203 CE LYS A 35 5.642 4.557 5.301 1.00 0.00 C ATOM 204 NZ LYS A 35 4.481 5.483 5.303 1.00 0.00 N ATOM 0 H LYS A 35 3.899 -0.064 3.471 1.00 0.00 H new ATOM 0 HA LYS A 35 5.416 1.222 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.647 2.126 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.857 2.096 4.397 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.618 3.586 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.291 4.271 2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.059 3.657 3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.502 5.240 3.452 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.350 3.612 5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.439 4.976 5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.241 5.737 6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.722 6.344 4.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.665 5.018 4.856 1.00 0.00 H new ATOM 218 N THR A 36 7.382 0.121 3.779 1.00 0.00 N ATOM 219 CA THR A 36 8.789 -0.233 4.042 1.00 0.00 C ATOM 220 C THR A 36 9.597 -0.648 2.796 1.00 0.00 C ATOM 221 O THR A 36 10.827 -0.576 2.829 1.00 0.00 O ATOM 222 CB THR A 36 8.862 -1.358 5.088 1.00 0.00 C ATOM 223 OG1 THR A 36 8.072 -2.455 4.669 1.00 0.00 O ATOM 224 CG2 THR A 36 8.327 -0.912 6.451 1.00 0.00 C ATOM 0 H THR A 36 6.734 -0.424 4.348 1.00 0.00 H new ATOM 0 HA THR A 36 9.250 0.683 4.411 1.00 0.00 H new ATOM 0 HB THR A 36 9.913 -1.631 5.182 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.123 -3.169 5.338 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.398 -1.739 7.158 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.916 -0.071 6.816 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.285 -0.609 6.351 1.00 0.00 H new ATOM 232 N GLY A 37 8.947 -1.034 1.685 1.00 0.00 N ATOM 233 CA GLY A 37 9.618 -1.315 0.404 1.00 0.00 C ATOM 234 C GLY A 37 8.735 -1.533 -0.842 1.00 0.00 C ATOM 235 O GLY A 37 9.279 -1.629 -1.945 1.00 0.00 O ATOM 0 H GLY A 37 7.935 -1.161 1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.295 -0.487 0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.234 -2.205 0.537 1.00 0.00 H new ATOM 239 N HIS A 38 7.405 -1.625 -0.714 1.00 0.00 N ATOM 240 CA HIS A 38 6.476 -1.842 -1.837 1.00 0.00 C ATOM 241 C HIS A 38 6.327 -0.620 -2.768 1.00 0.00 C ATOM 242 O HIS A 38 6.783 0.484 -2.454 1.00 0.00 O ATOM 243 CB HIS A 38 5.109 -2.331 -1.305 1.00 0.00 C ATOM 244 CG HIS A 38 4.120 -1.293 -0.801 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.267 0.078 -0.757 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.849 -1.564 -0.368 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.113 0.615 -0.329 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.211 -0.352 -0.071 1.00 0.00 N ATOM 0 H HIS A 38 6.934 -1.550 0.187 1.00 0.00 H new ATOM 0 HA HIS A 38 6.913 -2.619 -2.464 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.623 -2.893 -2.103 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.300 -3.031 -0.492 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.109 0.596 -1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.412 -2.547 -0.272 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.933 1.673 -0.209 1.00 0.00 H new ATOM 256 N VAL A 39 5.586 -0.793 -3.867 1.00 0.00 N ATOM 257 CA VAL A 39 5.247 0.255 -4.849 1.00 0.00 C ATOM 258 C VAL A 39 3.740 0.209 -5.144 1.00 0.00 C ATOM 259 O VAL A 39 3.122 -0.857 -5.082 1.00 0.00 O ATOM 260 CB VAL A 39 6.086 0.074 -6.141 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.887 1.222 -7.144 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.593 0.013 -5.848 1.00 0.00 C ATOM 0 H VAL A 39 5.188 -1.700 -4.111 1.00 0.00 H new ATOM 0 HA VAL A 39 5.488 1.235 -4.438 1.00 0.00 H new ATOM 0 HB VAL A 39 5.732 -0.866 -6.565 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.498 1.042 -8.028 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.837 1.275 -7.433 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.184 2.164 -6.683 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.140 -0.114 -6.782 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.908 0.939 -5.366 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.801 -0.829 -5.188 1.00 0.00 H new ATOM 272 N MET A 40 3.140 1.353 -5.499 1.00 0.00 N ATOM 273 CA MET A 40 1.710 1.482 -5.850 1.00 0.00 C ATOM 274 C MET A 40 1.258 0.555 -6.999 1.00 0.00 C ATOM 275 O MET A 40 0.084 0.193 -7.078 1.00 0.00 O ATOM 276 CB MET A 40 1.377 2.947 -6.177 1.00 0.00 C ATOM 277 CG MET A 40 1.564 3.867 -4.963 1.00 0.00 C ATOM 278 SD MET A 40 1.074 5.588 -5.262 1.00 0.00 S ATOM 279 CE MET A 40 1.544 6.316 -3.669 1.00 0.00 C ATOM 0 H MET A 40 3.643 2.239 -5.553 1.00 0.00 H new ATOM 0 HA MET A 40 1.151 1.158 -4.972 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.014 3.290 -6.992 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.347 3.015 -6.527 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.983 3.474 -4.129 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.611 3.845 -4.661 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.312 7.381 -3.673 1.00 0.00 H new ATOM 0 HE2 MET A 40 0.990 5.827 -2.868 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.613 6.178 -3.507 1.00 0.00 H new ATOM 289 N ALA A 41 2.195 0.110 -7.845 1.00 0.00 N ATOM 290 CA ALA A 41 2.014 -0.918 -8.877 1.00 0.00 C ATOM 291 C ALA A 41 1.765 -2.351 -8.337 1.00 0.00 C ATOM 292 O ALA A 41 1.593 -3.288 -9.125 1.00 0.00 O ATOM 293 CB ALA A 41 3.251 -0.874 -9.786 1.00 0.00 C ATOM 0 H ALA A 41 3.147 0.475 -7.827 1.00 0.00 H new ATOM 0 HA ALA A 41 1.100 -0.686 -9.423 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.154 -1.626 -10.569 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.334 0.113 -10.240 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.144 -1.078 -9.195 1.00 0.00 H new ATOM 299 N LYS A 42 1.750 -2.558 -7.011 1.00 0.00 N ATOM 300 CA LYS A 42 1.447 -3.852 -6.369 1.00 0.00 C ATOM 301 C LYS A 42 0.598 -3.717 -5.100 1.00 0.00 C ATOM 302 O LYS A 42 -0.367 -4.468 -4.967 1.00 0.00 O ATOM 303 CB LYS A 42 2.775 -4.586 -6.098 1.00 0.00 C ATOM 304 CG LYS A 42 2.609 -6.053 -5.669 1.00 0.00 C ATOM 305 CD LYS A 42 1.904 -6.976 -6.680 1.00 0.00 C ATOM 306 CE LYS A 42 2.609 -7.068 -8.046 1.00 0.00 C ATOM 307 NZ LYS A 42 2.014 -6.173 -9.078 1.00 0.00 N ATOM 0 H LYS A 42 1.952 -1.817 -6.339 1.00 0.00 H new ATOM 0 HA LYS A 42 0.832 -4.438 -7.051 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.387 -4.550 -6.999 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.320 -4.051 -5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.597 -6.464 -5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.049 -6.076 -4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.831 -7.976 -6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.885 -6.619 -6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.662 -6.817 -7.921 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.567 -8.098 -8.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.564 -6.244 -9.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.031 -6.459 -9.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.031 -5.191 -8.737 1.00 0.00 H new ATOM 321 N CYS A 43 0.933 -2.751 -4.234 1.00 0.00 N ATOM 322 CA CYS A 43 0.194 -2.237 -3.067 1.00 0.00 C ATOM 323 C CYS A 43 -1.146 -2.964 -2.730 1.00 0.00 C ATOM 324 O CYS A 43 -2.228 -2.480 -3.099 1.00 0.00 O ATOM 325 CB CYS A 43 0.057 -0.729 -3.304 1.00 0.00 C ATOM 326 SG CYS A 43 -0.599 0.101 -1.843 1.00 0.00 S ATOM 0 H CYS A 43 1.819 -2.258 -4.343 1.00 0.00 H new ATOM 0 HA CYS A 43 0.751 -2.449 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.029 -0.308 -3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.601 -0.550 -4.154 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.700 -0.753 -0.868 1.00 0.00 H new ATOM 331 N PRO A 44 -1.088 -4.152 -2.087 1.00 0.00 N ATOM 332 CA PRO A 44 -2.231 -5.063 -1.970 1.00 0.00 C ATOM 333 C PRO A 44 -3.294 -4.602 -0.966 1.00 0.00 C ATOM 334 O PRO A 44 -4.482 -4.843 -1.178 1.00 0.00 O ATOM 335 CB PRO A 44 -1.629 -6.415 -1.564 1.00 0.00 C ATOM 336 CG PRO A 44 -0.347 -6.035 -0.826 1.00 0.00 C ATOM 337 CD PRO A 44 0.121 -4.792 -1.579 1.00 0.00 C ATOM 0 HA PRO A 44 -2.770 -5.109 -2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.307 -6.979 -0.924 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.420 -7.038 -2.434 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.534 -5.824 0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.394 -6.834 -0.864 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.671 -4.120 -0.920 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.793 -5.059 -2.394 1.00 0.00 H new ATOM 345 N GLU A 45 -2.897 -3.916 0.110 1.00 0.00 N ATOM 346 CA GLU A 45 -3.751 -3.207 1.086 1.00 0.00 C ATOM 347 C GLU A 45 -4.810 -4.039 1.848 1.00 0.00 C ATOM 348 O GLU A 45 -5.570 -3.500 2.655 1.00 0.00 O ATOM 349 CB GLU A 45 -4.333 -1.962 0.398 1.00 0.00 C ATOM 350 CG GLU A 45 -4.285 -0.706 1.270 1.00 0.00 C ATOM 351 CD GLU A 45 -4.707 0.479 0.402 1.00 0.00 C ATOM 352 OE1 GLU A 45 -5.905 0.837 0.415 1.00 0.00 O ATOM 353 OE2 GLU A 45 -3.898 0.968 -0.412 1.00 0.00 O ATOM 0 H GLU A 45 -1.908 -3.832 0.344 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.099 -2.928 1.914 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.783 -1.776 -0.525 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.367 -2.161 0.118 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.951 -0.809 2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.281 -0.553 1.665 1.00 0.00 H new ATOM 360 N ARG A 46 -4.829 -5.369 1.664 1.00 0.00 N ATOM 361 CA ARG A 46 -5.664 -6.338 2.417 1.00 0.00 C ATOM 362 C ARG A 46 -5.438 -6.276 3.936 1.00 0.00 C ATOM 363 O ARG A 46 -6.304 -6.665 4.716 1.00 0.00 O ATOM 364 CB ARG A 46 -5.392 -7.761 1.893 1.00 0.00 C ATOM 365 CG ARG A 46 -5.802 -8.003 0.425 1.00 0.00 C ATOM 366 CD ARG A 46 -7.167 -8.685 0.257 1.00 0.00 C ATOM 367 NE ARG A 46 -8.306 -7.831 0.649 1.00 0.00 N ATOM 368 CZ ARG A 46 -9.583 -8.158 0.595 1.00 0.00 C ATOM 369 NH1 ARG A 46 -9.999 -9.329 0.202 1.00 0.00 N ATOM 370 NH2 ARG A 46 -10.469 -7.277 0.945 1.00 0.00 N ATOM 0 H ARG A 46 -4.244 -5.823 0.962 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.707 -6.067 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.328 -7.974 1.997 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.923 -8.473 2.525 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.819 -7.047 -0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.040 -8.616 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.289 -8.984 -0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.184 -9.597 0.854 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.084 -6.898 0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.326 -10.041 -0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.998 -9.534 0.178 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.173 -6.351 1.255 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.461 -7.510 0.910 1.00 0.00 H new ATOM 384 N GLN A 47 -4.293 -5.723 4.341 1.00 0.00 N ATOM 385 CA GLN A 47 -3.918 -5.362 5.713 1.00 0.00 C ATOM 386 C GLN A 47 -4.851 -4.325 6.381 1.00 0.00 C ATOM 387 O GLN A 47 -4.817 -4.200 7.606 1.00 0.00 O ATOM 388 CB GLN A 47 -2.461 -4.860 5.682 1.00 0.00 C ATOM 389 CG GLN A 47 -1.453 -5.988 5.379 1.00 0.00 C ATOM 390 CD GLN A 47 -1.104 -6.852 6.593 1.00 0.00 C ATOM 391 OE1 GLN A 47 -1.800 -6.886 7.600 1.00 0.00 O ATOM 392 NE2 GLN A 47 0.005 -7.557 6.567 1.00 0.00 N ATOM 0 H GLN A 47 -3.552 -5.500 3.676 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.021 -6.252 6.334 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.365 -4.079 4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.216 -4.407 6.642 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -1.862 -6.627 4.597 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.538 -5.547 4.984 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.599 -7.543 5.738 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.271 -8.118 7.376 1.00 0.00 H new ATOM 401 N ALA A 48 -5.696 -3.619 5.614 1.00 0.00 N ATOM 402 CA ALA A 48 -6.769 -2.752 6.125 1.00 0.00 C ATOM 403 C ALA A 48 -8.140 -2.986 5.450 1.00 0.00 C ATOM 404 O ALA A 48 -9.172 -2.725 6.076 1.00 0.00 O ATOM 405 CB ALA A 48 -6.330 -1.288 5.992 1.00 0.00 C ATOM 0 H ALA A 48 -5.651 -3.636 4.595 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.924 -3.009 7.173 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.118 -0.636 6.368 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.420 -1.127 6.570 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.139 -1.059 4.943 1.00 0.00 H new ATOM 411 N GLY A 49 -8.178 -3.508 4.214 1.00 0.00 N ATOM 412 CA GLY A 49 -9.407 -3.956 3.538 1.00 0.00 C ATOM 413 C GLY A 49 -9.249 -4.047 2.035 1.00 0.00 C ATOM 414 O GLY A 49 -8.854 -5.120 1.537 1.00 0.00 O ATOM 415 OXT GLY A 49 -9.488 -3.032 1.351 1.00 0.00 O ATOM 0 H GLY A 49 -7.340 -3.633 3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.696 -4.932 3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.218 -3.266 3.773 1.00 0.00 H new