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 -157:sc= 1.24 USER MOD Set 1.2: A 33 CYS SG : rot -165:sc= -0.73 USER MOD Set 1.3: A 38 HIS : no HD1:sc= -1.52 K(o=2.8,f=0.62) USER MOD Set 1.4: A 43 CYS SG : rot 180:sc= 2.2 USER MOD Set 1.5: A 47 GLN : amide:sc= 1.64 K(o=2.8,f=-3.7!) USER MOD Single : A 28 GLN : amide:sc= 0.411 K(o=0.41,f=-2.1) USER MOD Single : A 32 LYS NZ :NH3+ 169:sc= 1.92 (180deg=1.77) USER MOD Single : A 35 LYS NZ :NH3+ -131:sc= 0.717 (180deg=-0.327) USER MOD Single : A 36 THR OG1 : rot -31:sc= 0.0145 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -163:sc= 2.01 (180deg=1.77) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -7.518 2.808 -0.925 1.00 0.00 N ATOM 28 CA ALA A 24 -6.821 4.072 -0.625 1.00 0.00 C ATOM 29 C ALA A 24 -5.735 3.919 0.474 1.00 0.00 C ATOM 30 O ALA A 24 -6.016 3.319 1.514 1.00 0.00 O ATOM 31 CB ALA A 24 -7.878 5.099 -0.193 1.00 0.00 C ATOM 0 HA ALA A 24 -6.294 4.400 -1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.392 6.047 0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.595 5.245 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.399 4.735 0.693 1.00 0.00 H new ATOM 37 N PRO A 25 -4.517 4.477 0.312 1.00 0.00 N ATOM 38 CA PRO A 25 -3.409 4.264 1.255 1.00 0.00 C ATOM 39 C PRO A 25 -3.462 5.130 2.531 1.00 0.00 C ATOM 40 O PRO A 25 -2.988 4.703 3.588 1.00 0.00 O ATOM 41 CB PRO A 25 -2.153 4.587 0.433 1.00 0.00 C ATOM 42 CG PRO A 25 -2.627 5.648 -0.557 1.00 0.00 C ATOM 43 CD PRO A 25 -4.052 5.196 -0.868 1.00 0.00 C ATOM 0 HA PRO A 25 -3.443 3.246 1.643 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.347 4.961 1.065 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.772 3.703 -0.080 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -2.604 6.647 -0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.005 5.675 -1.452 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -4.694 6.051 -1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.073 4.554 -1.749 1.00 0.00 H new ATOM 51 N ARG A 26 -4.026 6.347 2.460 1.00 0.00 N ATOM 52 CA ARG A 26 -3.904 7.405 3.494 1.00 0.00 C ATOM 53 C ARG A 26 -4.380 6.983 4.891 1.00 0.00 C ATOM 54 O ARG A 26 -3.722 7.309 5.879 1.00 0.00 O ATOM 55 CB ARG A 26 -4.638 8.666 2.991 1.00 0.00 C ATOM 56 CG ARG A 26 -4.586 9.912 3.898 1.00 0.00 C ATOM 57 CD ARG A 26 -3.180 10.488 4.143 1.00 0.00 C ATOM 58 NE ARG A 26 -2.446 9.756 5.195 1.00 0.00 N ATOM 59 CZ ARG A 26 -1.226 9.992 5.633 1.00 0.00 C ATOM 60 NH1 ARG A 26 -0.490 10.958 5.160 1.00 0.00 N ATOM 61 NH2 ARG A 26 -0.720 9.245 6.571 1.00 0.00 N ATOM 0 H ARG A 26 -4.595 6.636 1.665 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.843 7.614 3.631 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.223 8.936 2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.684 8.408 2.829 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.207 10.690 3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.030 9.659 4.861 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.610 10.453 3.215 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.265 11.537 4.426 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.940 8.979 5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.854 11.563 4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.450 11.109 5.526 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.268 8.480 6.965 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.224 9.425 6.912 1.00 0.00 H new ATOM 75 N ARG A 27 -5.469 6.215 4.969 1.00 0.00 N ATOM 76 CA ARG A 27 -6.049 5.628 6.203 1.00 0.00 C ATOM 77 C ARG A 27 -5.113 4.690 6.988 1.00 0.00 C ATOM 78 O ARG A 27 -5.365 4.426 8.163 1.00 0.00 O ATOM 79 CB ARG A 27 -7.363 4.906 5.839 1.00 0.00 C ATOM 80 CG ARG A 27 -7.102 3.687 4.941 1.00 0.00 C ATOM 81 CD ARG A 27 -8.362 3.085 4.320 1.00 0.00 C ATOM 82 NE ARG A 27 -7.943 2.234 3.198 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.480 1.135 2.725 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.607 0.652 3.152 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.858 0.499 1.779 1.00 0.00 N ATOM 0 H ARG A 27 -6.005 5.967 4.138 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.228 6.460 6.884 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.869 4.587 6.750 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.032 5.599 5.329 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.420 3.978 4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.597 2.919 5.527 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.911 2.501 5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.032 3.872 3.974 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.103 2.547 2.711 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.120 1.132 3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.979 -0.207 2.748 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.972 0.857 1.421 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.255 -0.358 1.394 1.00 0.00 H new ATOM 99 N GLN A 28 -4.055 4.184 6.347 1.00 0.00 N ATOM 100 CA GLN A 28 -3.151 3.146 6.869 1.00 0.00 C ATOM 101 C GLN A 28 -1.668 3.582 6.836 1.00 0.00 C ATOM 102 O GLN A 28 -0.812 2.924 7.434 1.00 0.00 O ATOM 103 CB GLN A 28 -3.395 1.872 6.029 1.00 0.00 C ATOM 104 CG GLN A 28 -2.864 0.569 6.652 1.00 0.00 C ATOM 105 CD GLN A 28 -3.136 -0.644 5.762 1.00 0.00 C ATOM 106 OE1 GLN A 28 -2.241 -1.189 5.133 1.00 0.00 O ATOM 107 NE2 GLN A 28 -4.360 -1.124 5.677 1.00 0.00 N ATOM 0 H GLN A 28 -3.792 4.497 5.413 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.365 2.960 7.921 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.467 1.766 5.861 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.931 2.005 5.052 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.791 0.660 6.823 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.330 0.416 7.625 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.119 -0.681 6.195 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.549 -1.938 5.093 1.00 0.00 H new ATOM 116 N GLY A 29 -1.341 4.662 6.111 1.00 0.00 N ATOM 117 CA GLY A 29 0.035 5.038 5.750 1.00 0.00 C ATOM 118 C GLY A 29 0.812 3.917 5.037 1.00 0.00 C ATOM 119 O GLY A 29 2.044 3.911 5.057 1.00 0.00 O ATOM 0 H GLY A 29 -2.040 5.312 5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.006 5.916 5.105 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.574 5.324 6.653 1.00 0.00 H new ATOM 123 N CYS A 30 0.084 2.944 4.472 1.00 0.00 N ATOM 124 CA CYS A 30 0.543 1.643 3.984 1.00 0.00 C ATOM 125 C CYS A 30 1.575 0.893 4.863 1.00 0.00 C ATOM 126 O CYS A 30 2.304 0.039 4.355 1.00 0.00 O ATOM 127 CB CYS A 30 0.966 1.813 2.517 1.00 0.00 C ATOM 128 SG CYS A 30 -0.505 1.694 1.477 1.00 0.00 S ATOM 0 H CYS A 30 -0.920 3.059 4.335 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.297 0.953 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.454 2.777 2.373 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.688 1.045 2.240 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.157 1.360 0.270 1.00 0.00 H new ATOM 133 N TRP A 31 1.663 1.148 6.173 1.00 0.00 N ATOM 134 CA TRP A 31 2.689 0.503 7.006 1.00 0.00 C ATOM 135 C TRP A 31 2.467 -1.013 7.181 1.00 0.00 C ATOM 136 O TRP A 31 3.430 -1.785 7.178 1.00 0.00 O ATOM 137 CB TRP A 31 2.828 1.234 8.346 1.00 0.00 C ATOM 138 CG TRP A 31 4.130 0.964 9.040 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.282 0.352 10.237 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.484 1.254 8.565 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.628 0.240 10.533 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.416 0.763 9.530 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.021 1.876 7.415 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.804 0.865 9.352 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.414 1.980 7.225 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.305 1.473 8.188 1.00 0.00 C ATOM 0 H TRP A 31 1.047 1.787 6.676 1.00 0.00 H new ATOM 0 HA TRP A 31 3.637 0.588 6.474 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.730 2.307 8.178 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.008 0.937 9.000 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.475 0.004 10.865 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.993 -0.178 11.389 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.352 2.279 6.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.480 0.480 10.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.800 2.452 6.334 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.371 1.551 8.033 1.00 0.00 H new ATOM 157 N LYS A 32 1.201 -1.457 7.239 1.00 0.00 N ATOM 158 CA LYS A 32 0.800 -2.880 7.168 1.00 0.00 C ATOM 159 C LYS A 32 0.826 -3.430 5.733 1.00 0.00 C ATOM 160 O LYS A 32 1.077 -4.620 5.533 1.00 0.00 O ATOM 161 CB LYS A 32 -0.597 -3.028 7.803 1.00 0.00 C ATOM 162 CG LYS A 32 -1.103 -4.481 7.930 1.00 0.00 C ATOM 163 CD LYS A 32 -2.431 -4.750 7.196 1.00 0.00 C ATOM 164 CE LYS A 32 -2.387 -4.611 5.664 1.00 0.00 C ATOM 165 NZ LYS A 32 -1.572 -5.671 5.014 1.00 0.00 N ATOM 0 H LYS A 32 0.406 -0.826 7.339 1.00 0.00 H new ATOM 0 HA LYS A 32 1.525 -3.475 7.723 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.579 -2.577 8.795 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.312 -2.460 7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.341 -5.155 7.539 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.229 -4.720 8.986 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.763 -5.759 7.441 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.184 -4.064 7.583 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.403 -4.647 5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.979 -3.634 5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.725 -5.645 3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.565 -5.509 5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.855 -6.601 5.383 1.00 0.00 H new ATOM 179 N CYS A 33 0.540 -2.590 4.739 1.00 0.00 N ATOM 180 CA CYS A 33 0.553 -2.921 3.315 1.00 0.00 C ATOM 181 C CYS A 33 1.967 -3.297 2.817 1.00 0.00 C ATOM 182 O CYS A 33 2.169 -4.361 2.227 1.00 0.00 O ATOM 183 CB CYS A 33 -0.019 -1.692 2.599 1.00 0.00 C ATOM 184 SG CYS A 33 -0.064 -1.920 0.817 1.00 0.00 S ATOM 0 H CYS A 33 0.282 -1.618 4.912 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.048 -3.806 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.026 -1.493 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.586 -0.817 2.839 1.00 0.00 H new ATOM 0 HG CYS A 33 -0.241 -0.770 0.237 1.00 0.00 H new ATOM 189 N GLY A 34 2.957 -2.446 3.109 1.00 0.00 N ATOM 190 CA GLY A 34 4.369 -2.670 2.779 1.00 0.00 C ATOM 191 C GLY A 34 5.207 -1.414 2.514 1.00 0.00 C ATOM 192 O GLY A 34 6.250 -1.529 1.875 1.00 0.00 O ATOM 0 H GLY A 34 2.795 -1.562 3.592 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.829 -3.223 3.598 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.418 -3.308 1.896 1.00 0.00 H new ATOM 196 N LYS A 35 4.789 -0.217 2.957 1.00 0.00 N ATOM 197 CA LYS A 35 5.437 1.087 2.668 1.00 0.00 C ATOM 198 C LYS A 35 6.942 1.161 2.973 1.00 0.00 C ATOM 199 O LYS A 35 7.646 1.985 2.389 1.00 0.00 O ATOM 200 CB LYS A 35 4.621 2.203 3.356 1.00 0.00 C ATOM 201 CG LYS A 35 5.020 3.633 2.955 1.00 0.00 C ATOM 202 CD LYS A 35 6.049 4.265 3.910 1.00 0.00 C ATOM 203 CE LYS A 35 6.847 5.407 3.266 1.00 0.00 C ATOM 204 NZ LYS A 35 7.710 4.928 2.152 1.00 0.00 N ATOM 0 H LYS A 35 3.963 -0.120 3.547 1.00 0.00 H new ATOM 0 HA LYS A 35 5.419 1.226 1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.566 2.057 3.126 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.729 2.100 4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.431 3.619 1.946 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.128 4.258 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.532 4.643 4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.740 3.494 4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.158 6.164 2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.467 5.888 4.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.673 5.300 2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.737 3.888 2.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.323 5.260 1.246 1.00 0.00 H new ATOM 218 N THR A 36 7.456 0.270 3.821 1.00 0.00 N ATOM 219 CA THR A 36 8.898 0.028 4.028 1.00 0.00 C ATOM 220 C THR A 36 9.684 -0.326 2.743 1.00 0.00 C ATOM 221 O THR A 36 10.907 -0.174 2.722 1.00 0.00 O ATOM 222 CB THR A 36 9.090 -1.036 5.128 1.00 0.00 C ATOM 223 OG1 THR A 36 10.428 -1.084 5.582 1.00 0.00 O ATOM 224 CG2 THR A 36 8.669 -2.450 4.713 1.00 0.00 C ATOM 0 H THR A 36 6.868 -0.326 4.404 1.00 0.00 H new ATOM 0 HA THR A 36 9.330 0.975 4.351 1.00 0.00 H new ATOM 0 HB THR A 36 8.427 -0.713 5.931 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.031 -0.837 4.850 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.836 -3.137 5.542 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.612 -2.452 4.447 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.260 -2.768 3.854 1.00 0.00 H new ATOM 232 N GLY A 37 9.019 -0.756 1.657 1.00 0.00 N ATOM 233 CA GLY A 37 9.667 -1.012 0.357 1.00 0.00 C ATOM 234 C GLY A 37 8.768 -1.329 -0.857 1.00 0.00 C ATOM 235 O GLY A 37 9.304 -1.534 -1.949 1.00 0.00 O ATOM 0 H GLY A 37 8.015 -0.936 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.268 -0.138 0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.357 -1.846 0.487 1.00 0.00 H new ATOM 239 N HIS A 38 7.439 -1.399 -0.712 1.00 0.00 N ATOM 240 CA HIS A 38 6.506 -1.742 -1.801 1.00 0.00 C ATOM 241 C HIS A 38 6.362 -0.659 -2.895 1.00 0.00 C ATOM 242 O HIS A 38 6.873 0.457 -2.763 1.00 0.00 O ATOM 243 CB HIS A 38 5.139 -2.135 -1.208 1.00 0.00 C ATOM 244 CG HIS A 38 4.232 -1.013 -0.744 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.440 0.349 -0.816 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.977 -1.192 -0.235 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.333 0.969 -0.371 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.406 0.067 0.002 1.00 0.00 N ATOM 0 H HIS A 38 6.972 -1.217 0.176 1.00 0.00 H new ATOM 0 HA HIS A 38 6.942 -2.594 -2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.601 -2.715 -1.958 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.317 -2.797 -0.360 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.503 -2.144 -0.047 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.205 2.040 -0.320 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.478 0.260 0.380 1.00 0.00 H new ATOM 256 N VAL A 39 5.586 -0.968 -3.942 1.00 0.00 N ATOM 257 CA VAL A 39 5.353 -0.118 -5.127 1.00 0.00 C ATOM 258 C VAL A 39 3.847 -0.053 -5.434 1.00 0.00 C ATOM 259 O VAL A 39 3.112 -1.015 -5.188 1.00 0.00 O ATOM 260 CB VAL A 39 6.153 -0.672 -6.334 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.072 0.227 -7.574 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.649 -0.828 -6.013 1.00 0.00 C ATOM 0 H VAL A 39 5.081 -1.852 -3.993 1.00 0.00 H new ATOM 0 HA VAL A 39 5.700 0.896 -4.927 1.00 0.00 H new ATOM 0 HB VAL A 39 5.690 -1.637 -6.539 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.652 -0.216 -8.383 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.032 0.325 -7.885 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.474 1.212 -7.336 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.170 -1.219 -6.887 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.067 0.143 -5.745 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.772 -1.518 -5.179 1.00 0.00 H new ATOM 272 N MET A 40 3.372 1.059 -6.009 1.00 0.00 N ATOM 273 CA MET A 40 1.964 1.277 -6.395 1.00 0.00 C ATOM 274 C MET A 40 1.389 0.233 -7.377 1.00 0.00 C ATOM 275 O MET A 40 0.173 0.077 -7.470 1.00 0.00 O ATOM 276 CB MET A 40 1.758 2.710 -6.924 1.00 0.00 C ATOM 277 CG MET A 40 2.460 3.028 -8.254 1.00 0.00 C ATOM 278 SD MET A 40 4.260 3.246 -8.160 1.00 0.00 S ATOM 279 CE MET A 40 4.636 3.420 -9.925 1.00 0.00 C ATOM 0 H MET A 40 3.970 1.857 -6.226 1.00 0.00 H new ATOM 0 HA MET A 40 1.391 1.141 -5.477 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.689 2.884 -7.046 1.00 0.00 H new ATOM 0 HB3 MET A 40 2.111 3.412 -6.169 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.246 2.224 -8.958 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.023 3.938 -8.666 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.709 3.563 -10.056 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.323 2.520 -10.454 1.00 0.00 H new ATOM 0 HE3 MET A 40 4.103 4.281 -10.327 1.00 0.00 H new ATOM 289 N ALA A 41 2.247 -0.522 -8.072 1.00 0.00 N ATOM 290 CA ALA A 41 1.879 -1.681 -8.892 1.00 0.00 C ATOM 291 C ALA A 41 1.355 -2.896 -8.085 1.00 0.00 C ATOM 292 O ALA A 41 0.792 -3.823 -8.675 1.00 0.00 O ATOM 293 CB ALA A 41 3.111 -2.065 -9.724 1.00 0.00 C ATOM 0 H ALA A 41 3.250 -0.337 -8.079 1.00 0.00 H new ATOM 0 HA ALA A 41 1.039 -1.394 -9.524 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.874 -2.926 -10.349 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.398 -1.226 -10.357 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.936 -2.316 -9.058 1.00 0.00 H new ATOM 299 N LYS A 42 1.529 -2.904 -6.753 1.00 0.00 N ATOM 300 CA LYS A 42 1.205 -4.028 -5.848 1.00 0.00 C ATOM 301 C LYS A 42 0.413 -3.606 -4.598 1.00 0.00 C ATOM 302 O LYS A 42 -0.414 -4.388 -4.117 1.00 0.00 O ATOM 303 CB LYS A 42 2.537 -4.718 -5.477 1.00 0.00 C ATOM 304 CG LYS A 42 2.383 -6.028 -4.689 1.00 0.00 C ATOM 305 CD LYS A 42 1.806 -7.189 -5.524 1.00 0.00 C ATOM 306 CE LYS A 42 0.755 -7.989 -4.743 1.00 0.00 C ATOM 307 NZ LYS A 42 -0.554 -7.286 -4.703 1.00 0.00 N ATOM 0 H LYS A 42 1.913 -2.101 -6.255 1.00 0.00 H new ATOM 0 HA LYS A 42 0.539 -4.719 -6.366 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.091 -4.924 -6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.138 -4.025 -4.889 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.357 -6.323 -4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.734 -5.852 -3.831 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.357 -6.793 -6.435 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.614 -7.853 -5.829 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.628 -8.969 -5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.108 -8.158 -3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.143 -7.692 -3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.399 -6.275 -4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.037 -7.399 -5.617 1.00 0.00 H new ATOM 321 N CYS A 43 0.630 -2.380 -4.117 1.00 0.00 N ATOM 322 CA CYS A 43 -0.032 -1.757 -2.967 1.00 0.00 C ATOM 323 C CYS A 43 -1.584 -1.865 -2.923 1.00 0.00 C ATOM 324 O CYS A 43 -2.105 -2.235 -1.866 1.00 0.00 O ATOM 325 CB CYS A 43 0.473 -0.304 -2.915 1.00 0.00 C ATOM 326 SG CYS A 43 -0.463 0.687 -1.727 1.00 0.00 S ATOM 0 H CYS A 43 1.314 -1.757 -4.546 1.00 0.00 H new ATOM 0 HA CYS A 43 0.238 -2.315 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.529 -0.295 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.394 0.144 -3.905 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.001 1.902 -1.716 1.00 0.00 H new ATOM 331 N PRO A 44 -2.351 -1.593 -4.006 1.00 0.00 N ATOM 332 CA PRO A 44 -3.820 -1.530 -3.958 1.00 0.00 C ATOM 333 C PRO A 44 -4.528 -2.746 -3.340 1.00 0.00 C ATOM 334 O PRO A 44 -5.580 -2.584 -2.720 1.00 0.00 O ATOM 335 CB PRO A 44 -4.272 -1.307 -5.405 1.00 0.00 C ATOM 336 CG PRO A 44 -3.106 -0.532 -6.009 1.00 0.00 C ATOM 337 CD PRO A 44 -1.894 -1.149 -5.318 1.00 0.00 C ATOM 0 HA PRO A 44 -4.105 -0.722 -3.284 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.443 -2.250 -5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.203 -0.742 -5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.059 -0.652 -7.091 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.184 0.537 -5.810 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.501 -1.985 -5.896 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.088 -0.421 -5.223 1.00 0.00 H new ATOM 345 N GLU A 45 -3.946 -3.943 -3.469 1.00 0.00 N ATOM 346 CA GLU A 45 -4.443 -5.190 -2.869 1.00 0.00 C ATOM 347 C GLU A 45 -3.787 -5.498 -1.508 1.00 0.00 C ATOM 348 O GLU A 45 -4.470 -5.962 -0.591 1.00 0.00 O ATOM 349 CB GLU A 45 -4.230 -6.314 -3.902 1.00 0.00 C ATOM 350 CG GLU A 45 -4.591 -7.738 -3.441 1.00 0.00 C ATOM 351 CD GLU A 45 -3.512 -8.416 -2.574 1.00 0.00 C ATOM 352 OE1 GLU A 45 -2.303 -8.130 -2.748 1.00 0.00 O ATOM 353 OE2 GLU A 45 -3.853 -9.268 -1.722 1.00 0.00 O ATOM 0 H GLU A 45 -3.091 -4.077 -4.009 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.504 -5.095 -2.639 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.820 -6.081 -4.788 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.183 -6.307 -4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.523 -7.699 -2.877 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.776 -8.356 -4.320 1.00 0.00 H new ATOM 360 N ARG A 46 -2.487 -5.207 -1.336 1.00 0.00 N ATOM 361 CA ARG A 46 -1.727 -5.484 -0.097 1.00 0.00 C ATOM 362 C ARG A 46 -2.223 -4.719 1.135 1.00 0.00 C ATOM 363 O ARG A 46 -2.027 -5.193 2.256 1.00 0.00 O ATOM 364 CB ARG A 46 -0.231 -5.217 -0.328 1.00 0.00 C ATOM 365 CG ARG A 46 0.501 -6.242 -1.208 1.00 0.00 C ATOM 366 CD ARG A 46 0.714 -7.614 -0.551 1.00 0.00 C ATOM 367 NE ARG A 46 -0.483 -8.476 -0.620 1.00 0.00 N ATOM 368 CZ ARG A 46 -0.749 -9.525 0.135 1.00 0.00 C ATOM 369 NH1 ARG A 46 0.076 -9.957 1.048 1.00 0.00 N ATOM 370 NH2 ARG A 46 -1.868 -10.167 -0.014 1.00 0.00 N ATOM 0 H ARG A 46 -1.922 -4.766 -2.062 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.894 -6.537 0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.123 -4.232 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.266 -5.177 0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.064 -6.379 -2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.472 -5.833 -1.488 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.548 -8.119 -1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.994 -7.472 0.493 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.178 -8.235 -1.326 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.965 -9.480 1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.168 -10.772 1.611 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.542 -9.861 -0.715 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.073 -10.978 0.570 1.00 0.00 H new ATOM 384 N GLN A 47 -2.949 -3.615 0.946 1.00 0.00 N ATOM 385 CA GLN A 47 -3.680 -2.900 2.004 1.00 0.00 C ATOM 386 C GLN A 47 -4.717 -3.767 2.749 1.00 0.00 C ATOM 387 O GLN A 47 -5.109 -3.408 3.862 1.00 0.00 O ATOM 388 CB GLN A 47 -4.402 -1.693 1.395 1.00 0.00 C ATOM 389 CG GLN A 47 -3.465 -0.565 0.934 1.00 0.00 C ATOM 390 CD GLN A 47 -4.228 0.473 0.126 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.420 0.680 0.319 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.629 1.101 -0.860 1.00 0.00 N ATOM 0 H GLN A 47 -3.050 -3.179 0.029 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.932 -2.599 2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.994 -2.029 0.544 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.100 -1.293 2.130 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.005 -0.091 1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -2.657 -0.980 0.331 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.637 0.943 -1.038 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.156 1.747 -1.448 1.00 0.00 H new ATOM 401 N ALA A 48 -5.142 -4.894 2.159 1.00 0.00 N ATOM 402 CA ALA A 48 -6.127 -5.850 2.681 1.00 0.00 C ATOM 403 C ALA A 48 -7.555 -5.283 2.895 1.00 0.00 C ATOM 404 O ALA A 48 -8.336 -5.830 3.683 1.00 0.00 O ATOM 405 CB ALA A 48 -5.536 -6.575 3.903 1.00 0.00 C ATOM 0 H ALA A 48 -4.784 -5.179 1.247 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.309 -6.589 1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.265 -7.285 4.292 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.632 -7.108 3.608 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.291 -5.846 4.675 1.00 0.00 H new ATOM 411 N GLY A 49 -7.918 -4.204 2.184 1.00 0.00 N ATOM 412 CA GLY A 49 -9.268 -3.616 2.168 1.00 0.00 C ATOM 413 C GLY A 49 -9.362 -2.304 1.409 1.00 0.00 C ATOM 414 O GLY A 49 -8.454 -1.966 0.620 1.00 0.00 O ATOM 415 OXT GLY A 49 -10.332 -1.560 1.655 1.00 0.00 O ATOM 0 H GLY A 49 -7.262 -3.701 1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.959 -4.332 1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.595 -3.454 3.195 1.00 0.00 H new