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 -80:sc= 0.524 USER MOD Set 1.2: A 33 CYS SG : rot 140:sc= 1.41 USER MOD Set 1.3: A 38 HIS : no HD1:sc= -0.44 K(o=2.9,f=-1.2!) USER MOD Set 1.4: A 43 CYS SG : rot 55:sc= 1.39 USER MOD Single : A 28 GLN : amide:sc=-0.00667 X(o=-0.0067,f=-0.0067) USER MOD Single : A 32 LYS NZ :NH3+ -156:sc= 2.09 (180deg=1.24) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= 1.91 (180deg=1.86) 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+ -170:sc= 1.81 (180deg=1.71) USER MOD Single : A 47 GLN : amide:sc= 0.858 K(o=0.86,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -6.154 0.693 1.018 1.00 0.00 N ATOM 28 CA ALA A 24 -6.580 2.076 1.273 1.00 0.00 C ATOM 29 C ALA A 24 -5.609 2.784 2.256 1.00 0.00 C ATOM 30 O ALA A 24 -5.561 2.392 3.427 1.00 0.00 O ATOM 31 CB ALA A 24 -8.019 2.048 1.812 1.00 0.00 C ATOM 0 HA ALA A 24 -6.556 2.651 0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.354 3.067 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.675 1.586 1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.050 1.472 2.737 1.00 0.00 H new ATOM 37 N PRO A 25 -4.815 3.794 1.833 1.00 0.00 N ATOM 38 CA PRO A 25 -3.812 4.426 2.700 1.00 0.00 C ATOM 39 C PRO A 25 -4.405 5.049 3.973 1.00 0.00 C ATOM 40 O PRO A 25 -3.799 4.973 5.043 1.00 0.00 O ATOM 41 CB PRO A 25 -3.118 5.487 1.835 1.00 0.00 C ATOM 42 CG PRO A 25 -3.344 4.995 0.409 1.00 0.00 C ATOM 43 CD PRO A 25 -4.723 4.347 0.486 1.00 0.00 C ATOM 0 HA PRO A 25 -3.115 3.673 3.068 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.550 6.476 1.991 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.056 5.563 2.069 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.322 5.815 -0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.579 4.282 0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.511 5.078 0.306 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.834 3.567 -0.268 1.00 0.00 H new ATOM 51 N ARG A 26 -5.620 5.609 3.877 1.00 0.00 N ATOM 52 CA ARG A 26 -6.322 6.359 4.940 1.00 0.00 C ATOM 53 C ARG A 26 -6.677 5.574 6.218 1.00 0.00 C ATOM 54 O ARG A 26 -7.237 6.164 7.144 1.00 0.00 O ATOM 55 CB ARG A 26 -7.556 7.060 4.332 1.00 0.00 C ATOM 56 CG ARG A 26 -8.738 6.116 4.010 1.00 0.00 C ATOM 57 CD ARG A 26 -10.047 6.545 4.691 1.00 0.00 C ATOM 58 NE ARG A 26 -9.920 6.574 6.163 1.00 0.00 N ATOM 59 CZ ARG A 26 -10.852 6.873 7.047 1.00 0.00 C ATOM 60 NH1 ARG A 26 -12.079 7.146 6.702 1.00 0.00 N ATOM 61 NH2 ARG A 26 -10.549 6.908 8.312 1.00 0.00 N ATOM 0 H ARG A 26 -6.169 5.551 3.019 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.602 7.090 5.308 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.900 7.828 5.025 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.254 7.569 3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.889 6.085 2.931 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.485 5.104 4.325 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.336 7.533 4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.845 5.858 4.409 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.003 6.334 6.540 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.347 7.133 5.718 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.771 7.373 7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.596 6.705 8.614 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.264 7.138 9.002 1.00 0.00 H new ATOM 75 N ARG A 27 -6.392 4.267 6.276 1.00 0.00 N ATOM 76 CA ARG A 27 -6.596 3.397 7.459 1.00 0.00 C ATOM 77 C ARG A 27 -5.341 2.632 7.895 1.00 0.00 C ATOM 78 O ARG A 27 -5.429 1.792 8.790 1.00 0.00 O ATOM 79 CB ARG A 27 -7.837 2.498 7.247 1.00 0.00 C ATOM 80 CG ARG A 27 -7.717 1.400 6.168 1.00 0.00 C ATOM 81 CD ARG A 27 -7.136 0.051 6.630 1.00 0.00 C ATOM 82 NE ARG A 27 -8.064 -0.690 7.510 1.00 0.00 N ATOM 83 CZ ARG A 27 -7.970 -0.906 8.813 1.00 0.00 C ATOM 84 NH1 ARG A 27 -7.039 -0.381 9.558 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.840 -1.667 9.410 1.00 0.00 N ATOM 0 H ARG A 27 -6.001 3.763 5.480 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.798 4.044 8.313 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.077 2.019 8.196 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.682 3.138 6.990 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.708 1.221 5.750 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.094 1.782 5.359 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.902 -0.559 5.757 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.199 0.224 7.158 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.885 -1.087 7.053 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.336 0.230 9.141 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.013 -0.581 10.558 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.594 -2.097 8.874 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.768 -1.834 10.414 1.00 0.00 H new ATOM 99 N GLN A 28 -4.186 2.884 7.270 1.00 0.00 N ATOM 100 CA GLN A 28 -2.951 2.120 7.516 1.00 0.00 C ATOM 101 C GLN A 28 -1.648 2.936 7.391 1.00 0.00 C ATOM 102 O GLN A 28 -0.597 2.473 7.837 1.00 0.00 O ATOM 103 CB GLN A 28 -2.918 0.935 6.524 1.00 0.00 C ATOM 104 CG GLN A 28 -2.186 -0.299 7.076 1.00 0.00 C ATOM 105 CD GLN A 28 -3.065 -1.109 8.028 1.00 0.00 C ATOM 106 OE1 GLN A 28 -3.971 -1.817 7.611 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.825 -1.063 9.319 1.00 0.00 N ATOM 0 H GLN A 28 -4.078 3.625 6.577 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.983 1.792 8.555 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.940 0.657 6.266 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.432 1.255 5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.869 -0.933 6.248 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.283 0.019 7.598 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.072 -0.476 9.677 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.392 -1.615 9.963 1.00 0.00 H new ATOM 116 N GLY A 29 -1.671 4.106 6.737 1.00 0.00 N ATOM 117 CA GLY A 29 -0.464 4.815 6.281 1.00 0.00 C ATOM 118 C GLY A 29 0.484 3.932 5.453 1.00 0.00 C ATOM 119 O GLY A 29 1.700 4.115 5.523 1.00 0.00 O ATOM 0 H GLY A 29 -2.537 4.593 6.507 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.761 5.677 5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.073 5.199 7.148 1.00 0.00 H new ATOM 123 N CYS A 30 -0.073 2.926 4.764 1.00 0.00 N ATOM 124 CA CYS A 30 0.566 1.746 4.167 1.00 0.00 C ATOM 125 C CYS A 30 1.642 1.007 5.009 1.00 0.00 C ATOM 126 O CYS A 30 2.343 0.148 4.471 1.00 0.00 O ATOM 127 CB CYS A 30 1.025 2.092 2.738 1.00 0.00 C ATOM 128 SG CYS A 30 -0.374 1.976 1.588 1.00 0.00 S ATOM 0 H CYS A 30 -1.079 2.918 4.595 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.207 0.978 4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.442 3.099 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.818 1.412 2.428 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.576 0.731 1.274 1.00 0.00 H new ATOM 133 N TRP A 31 1.774 1.258 6.316 1.00 0.00 N ATOM 134 CA TRP A 31 2.851 0.681 7.144 1.00 0.00 C ATOM 135 C TRP A 31 2.807 -0.855 7.274 1.00 0.00 C ATOM 136 O TRP A 31 3.852 -1.497 7.399 1.00 0.00 O ATOM 137 CB TRP A 31 2.873 1.359 8.525 1.00 0.00 C ATOM 138 CG TRP A 31 4.172 2.028 8.853 1.00 0.00 C ATOM 139 CD1 TRP A 31 5.373 1.410 8.931 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.433 3.442 9.120 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.357 2.339 9.212 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.836 3.609 9.328 1.00 0.00 C ATOM 143 CE3 TRP A 31 3.630 4.602 9.203 1.00 0.00 C ATOM 144 CZ2 TRP A 31 6.413 4.860 9.590 1.00 0.00 C ATOM 145 CZ3 TRP A 31 4.199 5.864 9.473 1.00 0.00 C ATOM 146 CH2 TRP A 31 5.587 5.996 9.661 1.00 0.00 C ATOM 0 H TRP A 31 1.140 1.866 6.834 1.00 0.00 H new ATOM 0 HA TRP A 31 3.783 0.887 6.617 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.074 2.099 8.568 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.657 0.612 9.289 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.538 0.351 8.794 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.346 2.113 9.320 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.563 4.521 9.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.479 4.950 9.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 3.564 6.736 9.536 1.00 0.00 H new ATOM 0 HH2 TRP A 31 6.017 6.967 9.859 1.00 0.00 H new ATOM 157 N LYS A 32 1.605 -1.444 7.185 1.00 0.00 N ATOM 158 CA LYS A 32 1.347 -2.902 7.154 1.00 0.00 C ATOM 159 C LYS A 32 1.014 -3.410 5.739 1.00 0.00 C ATOM 160 O LYS A 32 1.252 -4.581 5.438 1.00 0.00 O ATOM 161 CB LYS A 32 0.226 -3.192 8.173 1.00 0.00 C ATOM 162 CG LYS A 32 -0.269 -4.642 8.303 1.00 0.00 C ATOM 163 CD LYS A 32 0.597 -5.606 9.136 1.00 0.00 C ATOM 164 CE LYS A 32 1.924 -6.072 8.522 1.00 0.00 C ATOM 165 NZ LYS A 32 1.742 -6.734 7.204 1.00 0.00 N ATOM 0 H LYS A 32 0.745 -0.898 7.130 1.00 0.00 H new ATOM 0 HA LYS A 32 2.248 -3.449 7.432 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.573 -2.868 9.154 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.630 -2.568 7.916 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.268 -4.621 8.740 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.368 -5.057 7.300 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.817 -5.124 10.088 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.001 -6.490 9.357 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.587 -5.215 8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.414 -6.763 9.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.545 -7.370 7.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.859 -7.284 7.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.695 -6.012 6.457 1.00 0.00 H new ATOM 179 N CYS A 33 0.526 -2.534 4.858 1.00 0.00 N ATOM 180 CA CYS A 33 0.375 -2.790 3.425 1.00 0.00 C ATOM 181 C CYS A 33 1.735 -3.156 2.795 1.00 0.00 C ATOM 182 O CYS A 33 1.882 -4.224 2.200 1.00 0.00 O ATOM 183 CB CYS A 33 -0.238 -1.522 2.819 1.00 0.00 C ATOM 184 SG CYS A 33 -0.579 -1.738 1.063 1.00 0.00 S ATOM 0 H CYS A 33 0.216 -1.601 5.130 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.276 -3.642 3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.161 -1.275 3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.443 -0.683 2.959 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.716 -1.180 0.770 1.00 0.00 H new ATOM 189 N GLY A 34 2.755 -2.324 3.024 1.00 0.00 N ATOM 190 CA GLY A 34 4.143 -2.619 2.654 1.00 0.00 C ATOM 191 C GLY A 34 5.046 -1.409 2.399 1.00 0.00 C ATOM 192 O GLY A 34 6.036 -1.565 1.691 1.00 0.00 O ATOM 0 H GLY A 34 2.640 -1.417 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.589 -3.218 3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.134 -3.236 1.755 1.00 0.00 H new ATOM 196 N LYS A 35 4.741 -0.208 2.919 1.00 0.00 N ATOM 197 CA LYS A 35 5.480 1.054 2.658 1.00 0.00 C ATOM 198 C LYS A 35 7.004 0.975 2.850 1.00 0.00 C ATOM 199 O LYS A 35 7.747 1.731 2.225 1.00 0.00 O ATOM 200 CB LYS A 35 4.861 2.169 3.518 1.00 0.00 C ATOM 201 CG LYS A 35 5.375 3.575 3.155 1.00 0.00 C ATOM 202 CD LYS A 35 4.629 4.681 3.909 1.00 0.00 C ATOM 203 CE LYS A 35 4.921 4.639 5.416 1.00 0.00 C ATOM 204 NZ LYS A 35 4.062 5.598 6.150 1.00 0.00 N ATOM 0 H LYS A 35 3.952 -0.077 3.552 1.00 0.00 H new ATOM 0 HA LYS A 35 5.368 1.271 1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.777 2.146 3.405 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.077 1.971 4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.439 3.639 3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.266 3.733 2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.919 5.653 3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.557 4.575 3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.753 3.631 5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.970 4.875 5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.205 5.479 7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.313 6.569 5.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.064 5.419 5.917 1.00 0.00 H new ATOM 218 N THR A 36 7.477 0.024 3.654 1.00 0.00 N ATOM 219 CA THR A 36 8.895 -0.348 3.815 1.00 0.00 C ATOM 220 C THR A 36 9.607 -0.762 2.511 1.00 0.00 C ATOM 221 O THR A 36 10.840 -0.724 2.465 1.00 0.00 O ATOM 222 CB THR A 36 9.029 -1.481 4.846 1.00 0.00 C ATOM 223 OG1 THR A 36 8.204 -2.569 4.476 1.00 0.00 O ATOM 224 CG2 THR A 36 8.594 -1.037 6.245 1.00 0.00 C ATOM 0 H THR A 36 6.860 -0.538 4.241 1.00 0.00 H new ATOM 0 HA THR A 36 9.392 0.559 4.157 1.00 0.00 H new ATOM 0 HB THR A 36 10.081 -1.765 4.866 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.295 -3.288 5.136 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.705 -1.868 6.941 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.216 -0.204 6.572 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.551 -0.722 6.219 1.00 0.00 H new ATOM 232 N GLY A 37 8.877 -1.110 1.440 1.00 0.00 N ATOM 233 CA GLY A 37 9.455 -1.398 0.116 1.00 0.00 C ATOM 234 C GLY A 37 8.487 -1.556 -1.075 1.00 0.00 C ATOM 235 O GLY A 37 8.960 -1.649 -2.211 1.00 0.00 O ATOM 0 H GLY A 37 7.861 -1.200 1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.154 -0.597 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.037 -2.316 0.198 1.00 0.00 H new ATOM 239 N HIS A 38 7.164 -1.596 -0.869 1.00 0.00 N ATOM 240 CA HIS A 38 6.164 -1.717 -1.944 1.00 0.00 C ATOM 241 C HIS A 38 6.069 -0.461 -2.834 1.00 0.00 C ATOM 242 O HIS A 38 6.589 0.608 -2.495 1.00 0.00 O ATOM 243 CB HIS A 38 4.790 -2.124 -1.363 1.00 0.00 C ATOM 244 CG HIS A 38 3.912 -1.040 -0.767 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.170 0.312 -0.673 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.649 -1.233 -0.272 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.090 0.915 -0.147 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.131 0.010 0.121 1.00 0.00 N ATOM 0 H HIS A 38 6.750 -1.545 0.062 1.00 0.00 H new ATOM 0 HA HIS A 38 6.505 -2.512 -2.607 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.224 -2.611 -2.157 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.964 -2.873 -0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.139 -2.182 -0.197 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.004 1.976 0.035 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.213 0.191 0.528 1.00 0.00 H new ATOM 256 N VAL A 39 5.329 -0.565 -3.941 1.00 0.00 N ATOM 257 CA VAL A 39 5.116 0.515 -4.924 1.00 0.00 C ATOM 258 C VAL A 39 3.686 0.447 -5.493 1.00 0.00 C ATOM 259 O VAL A 39 2.947 -0.494 -5.190 1.00 0.00 O ATOM 260 CB VAL A 39 6.241 0.432 -5.987 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.902 -0.420 -7.217 1.00 0.00 C ATOM 262 CG2 VAL A 39 6.711 1.824 -6.417 1.00 0.00 C ATOM 0 H VAL A 39 4.844 -1.427 -4.191 1.00 0.00 H new ATOM 0 HA VAL A 39 5.185 1.500 -4.462 1.00 0.00 H new ATOM 0 HB VAL A 39 7.056 -0.087 -5.482 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.748 -0.419 -7.905 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.690 -1.442 -6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.027 -0.005 -7.717 1.00 0.00 H new ATOM 0 HG21 VAL A 39 7.500 1.727 -7.163 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.873 2.375 -6.844 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.095 2.362 -5.550 1.00 0.00 H new ATOM 272 N MET A 40 3.268 1.406 -6.330 1.00 0.00 N ATOM 273 CA MET A 40 1.914 1.456 -6.928 1.00 0.00 C ATOM 274 C MET A 40 1.503 0.206 -7.738 1.00 0.00 C ATOM 275 O MET A 40 0.315 -0.018 -7.964 1.00 0.00 O ATOM 276 CB MET A 40 1.735 2.739 -7.765 1.00 0.00 C ATOM 277 CG MET A 40 2.466 2.758 -9.118 1.00 0.00 C ATOM 278 SD MET A 40 4.275 2.835 -9.039 1.00 0.00 S ATOM 279 CE MET A 40 4.682 2.687 -10.798 1.00 0.00 C ATOM 0 H MET A 40 3.864 2.182 -6.619 1.00 0.00 H new ATOM 0 HA MET A 40 1.232 1.470 -6.078 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.670 2.888 -7.946 1.00 0.00 H new ATOM 0 HB3 MET A 40 2.080 3.588 -7.174 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.184 1.864 -9.674 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.110 3.615 -9.690 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.764 2.717 -10.925 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.298 1.742 -11.182 1.00 0.00 H new ATOM 0 HE3 MET A 40 4.229 3.513 -11.347 1.00 0.00 H new ATOM 289 N ALA A 41 2.470 -0.626 -8.142 1.00 0.00 N ATOM 290 CA ALA A 41 2.279 -1.909 -8.828 1.00 0.00 C ATOM 291 C ALA A 41 2.309 -3.132 -7.873 1.00 0.00 C ATOM 292 O ALA A 41 2.465 -4.272 -8.323 1.00 0.00 O ATOM 293 CB ALA A 41 3.347 -1.998 -9.928 1.00 0.00 C ATOM 0 H ALA A 41 3.456 -0.412 -7.992 1.00 0.00 H new ATOM 0 HA ALA A 41 1.280 -1.943 -9.262 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.239 -2.941 -10.464 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.222 -1.169 -10.624 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.338 -1.948 -9.478 1.00 0.00 H new ATOM 299 N LYS A 42 2.204 -2.918 -6.552 1.00 0.00 N ATOM 300 CA LYS A 42 2.168 -3.979 -5.522 1.00 0.00 C ATOM 301 C LYS A 42 1.256 -3.667 -4.323 1.00 0.00 C ATOM 302 O LYS A 42 0.671 -4.585 -3.751 1.00 0.00 O ATOM 303 CB LYS A 42 3.617 -4.271 -5.087 1.00 0.00 C ATOM 304 CG LYS A 42 3.790 -5.496 -4.171 1.00 0.00 C ATOM 305 CD LYS A 42 3.253 -6.832 -4.715 1.00 0.00 C ATOM 306 CE LYS A 42 3.880 -7.289 -6.045 1.00 0.00 C ATOM 307 NZ LYS A 42 3.109 -6.845 -7.238 1.00 0.00 N ATOM 0 H LYS A 42 2.140 -1.980 -6.156 1.00 0.00 H new ATOM 0 HA LYS A 42 1.716 -4.866 -5.966 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.226 -4.415 -5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.009 -3.394 -4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.852 -5.616 -3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.294 -5.288 -3.223 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.420 -7.606 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.175 -6.746 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.897 -6.902 -6.112 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.952 -8.377 -6.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.479 -7.319 -8.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.106 -7.090 -7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.203 -5.815 -7.349 1.00 0.00 H new ATOM 321 N CYS A 43 1.079 -2.389 -3.980 1.00 0.00 N ATOM 322 CA CYS A 43 0.076 -1.922 -3.020 1.00 0.00 C ATOM 323 C CYS A 43 -1.372 -2.410 -3.324 1.00 0.00 C ATOM 324 O CYS A 43 -2.048 -2.840 -2.383 1.00 0.00 O ATOM 325 CB CYS A 43 0.210 -0.390 -2.927 1.00 0.00 C ATOM 326 SG CYS A 43 -0.872 0.289 -1.641 1.00 0.00 S ATOM 0 H CYS A 43 1.642 -1.633 -4.371 1.00 0.00 H new ATOM 0 HA CYS A 43 0.271 -2.369 -2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.245 -0.126 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.039 0.058 -3.889 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.630 -0.306 -0.511 1.00 0.00 H new ATOM 331 N PRO A 44 -1.879 -2.412 -4.582 1.00 0.00 N ATOM 332 CA PRO A 44 -3.246 -2.854 -4.896 1.00 0.00 C ATOM 333 C PRO A 44 -3.624 -4.259 -4.399 1.00 0.00 C ATOM 334 O PRO A 44 -4.761 -4.463 -3.973 1.00 0.00 O ATOM 335 CB PRO A 44 -3.381 -2.758 -6.419 1.00 0.00 C ATOM 336 CG PRO A 44 -2.395 -1.655 -6.786 1.00 0.00 C ATOM 337 CD PRO A 44 -1.261 -1.875 -5.788 1.00 0.00 C ATOM 0 HA PRO A 44 -3.943 -2.209 -4.361 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.131 -3.701 -6.906 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.398 -2.505 -6.718 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.051 -1.745 -7.816 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.838 -0.665 -6.684 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.520 -2.568 -6.187 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -0.742 -0.940 -5.576 1.00 0.00 H new ATOM 345 N GLU A 45 -2.700 -5.225 -4.412 1.00 0.00 N ATOM 346 CA GLU A 45 -2.946 -6.601 -3.946 1.00 0.00 C ATOM 347 C GLU A 45 -2.940 -6.750 -2.411 1.00 0.00 C ATOM 348 O GLU A 45 -3.542 -7.680 -1.870 1.00 0.00 O ATOM 349 CB GLU A 45 -1.892 -7.561 -4.531 1.00 0.00 C ATOM 350 CG GLU A 45 -1.809 -7.560 -6.066 1.00 0.00 C ATOM 351 CD GLU A 45 -0.671 -6.659 -6.579 1.00 0.00 C ATOM 352 OE1 GLU A 45 0.391 -7.198 -6.971 1.00 0.00 O ATOM 353 OE2 GLU A 45 -0.828 -5.415 -6.584 1.00 0.00 O ATOM 0 H GLU A 45 -1.749 -5.076 -4.749 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.947 -6.852 -4.297 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.915 -7.297 -4.127 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.114 -8.573 -4.193 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.654 -8.579 -6.422 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.757 -7.218 -6.481 1.00 0.00 H new ATOM 360 N ARG A 46 -2.269 -5.841 -1.693 1.00 0.00 N ATOM 361 CA ARG A 46 -1.943 -5.928 -0.252 1.00 0.00 C ATOM 362 C ARG A 46 -3.087 -5.517 0.692 1.00 0.00 C ATOM 363 O ARG A 46 -2.851 -5.007 1.787 1.00 0.00 O ATOM 364 CB ARG A 46 -0.642 -5.126 -0.023 1.00 0.00 C ATOM 365 CG ARG A 46 0.622 -5.843 -0.539 1.00 0.00 C ATOM 366 CD ARG A 46 0.977 -7.126 0.232 1.00 0.00 C ATOM 367 NE ARG A 46 1.075 -6.861 1.681 1.00 0.00 N ATOM 368 CZ ARG A 46 0.382 -7.414 2.658 1.00 0.00 C ATOM 369 NH1 ARG A 46 -0.360 -8.467 2.482 1.00 0.00 N ATOM 370 NH2 ARG A 46 0.399 -6.891 3.847 1.00 0.00 N ATOM 0 H ARG A 46 -1.919 -4.981 -2.115 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.792 -6.975 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.729 -4.159 -0.518 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.529 -4.929 1.043 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.481 -6.092 -1.591 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.465 -5.154 -0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.219 -7.887 0.048 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.923 -7.524 -0.134 1.00 0.00 H new ATOM 0 HE ARG A 46 1.764 -6.164 1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.423 -8.898 1.560 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.879 -8.862 3.266 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.949 -6.051 4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.138 -7.320 4.601 1.00 0.00 H new ATOM 384 N GLN A 47 -4.339 -5.725 0.284 1.00 0.00 N ATOM 385 CA GLN A 47 -5.557 -5.314 1.010 1.00 0.00 C ATOM 386 C GLN A 47 -5.738 -5.944 2.409 1.00 0.00 C ATOM 387 O GLN A 47 -6.468 -5.388 3.231 1.00 0.00 O ATOM 388 CB GLN A 47 -6.800 -5.633 0.156 1.00 0.00 C ATOM 389 CG GLN A 47 -6.820 -4.975 -1.235 1.00 0.00 C ATOM 390 CD GLN A 47 -6.832 -3.446 -1.224 1.00 0.00 C ATOM 391 OE1 GLN A 47 -7.255 -2.784 -0.285 1.00 0.00 O ATOM 392 NE2 GLN A 47 -6.335 -2.813 -2.264 1.00 0.00 N ATOM 0 H GLN A 47 -4.548 -6.202 -0.593 1.00 0.00 H new ATOM 0 HA GLN A 47 -5.439 -4.244 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.869 -6.714 0.031 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.689 -5.318 0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.947 -5.313 -1.793 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.699 -5.327 -1.775 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.976 -3.342 -3.059 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.308 -1.793 -2.276 1.00 0.00 H new ATOM 401 N ALA A 48 -5.084 -7.076 2.695 1.00 0.00 N ATOM 402 CA ALA A 48 -5.233 -7.846 3.937 1.00 0.00 C ATOM 403 C ALA A 48 -3.885 -8.380 4.464 1.00 0.00 C ATOM 404 O ALA A 48 -2.872 -8.359 3.757 1.00 0.00 O ATOM 405 CB ALA A 48 -6.233 -8.982 3.672 1.00 0.00 C ATOM 0 H ALA A 48 -4.415 -7.495 2.049 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.610 -7.193 4.724 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.363 -9.571 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.192 -8.560 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.854 -9.622 2.875 1.00 0.00 H new ATOM 411 N GLY A 49 -3.864 -8.843 5.722 1.00 0.00 N ATOM 412 CA GLY A 49 -2.633 -9.126 6.483 1.00 0.00 C ATOM 413 C GLY A 49 -1.739 -7.898 6.598 1.00 0.00 C ATOM 414 O GLY A 49 -2.261 -6.824 6.961 1.00 0.00 O ATOM 415 OXT GLY A 49 -0.548 -7.983 6.233 1.00 0.00 O ATOM 0 H GLY A 49 -4.715 -9.035 6.250 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.896 -9.478 7.481 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.083 -9.931 5.996 1.00 0.00 H new