USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 244 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 Single : A 5 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.109) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.15 X(o=-1.2,f=-0.97) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0225 USER MOD Single : A 14 ASN : amide:sc= -0.0727 X(o=-0.073,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.0594 (180deg=-0.326) USER MOD Single : A 23 SER OG : rot -150:sc= -0.149 USER MOD Single : A 24 SER OG : rot 180:sc= 0.015 USER MOD Single : A 27 LYS NZ :NH3+ -105:sc= -0.399 (180deg=-1.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 2.266 -1.319 -3.268 1.00 41.25 N ATOM 13 CA GLU A 2 2.137 -2.474 -4.148 1.00 73.01 C ATOM 14 C GLU A 2 3.495 -3.130 -4.386 1.00 11.12 C ATOM 15 O GLU A 2 4.534 -2.589 -4.007 1.00 60.40 O ATOM 16 CB GLU A 2 1.518 -2.059 -5.485 1.00 23.35 C ATOM 17 CG GLU A 2 0.454 -3.019 -5.986 1.00 11.21 C ATOM 18 CD GLU A 2 -0.662 -3.231 -4.982 1.00 4.33 C ATOM 19 OE1 GLU A 2 -1.029 -2.259 -4.289 1.00 33.02 O ATOM 20 OE2 GLU A 2 -1.167 -4.370 -4.887 1.00 41.33 O1- ATOM 0 HA GLU A 2 1.482 -3.197 -3.662 1.00 73.01 H new ATOM 0 HB2 GLU A 2 1.080 -1.066 -5.380 1.00 23.35 H new ATOM 0 HB3 GLU A 2 2.307 -1.982 -6.233 1.00 23.35 H new ATOM 0 HG2 GLU A 2 0.033 -2.636 -6.915 1.00 11.21 H new ATOM 0 HG3 GLU A 2 0.916 -3.979 -6.217 1.00 11.21 H new ATOM 27 N CYS A 3 3.478 -4.299 -5.017 1.00 42.14 N ATOM 28 CA CYS A 3 4.705 -5.032 -5.306 1.00 42.15 C ATOM 29 C CYS A 3 4.752 -5.458 -6.770 1.00 30.34 C ATOM 30 O CYS A 3 3.861 -5.129 -7.553 1.00 64.22 O ATOM 31 CB CYS A 3 4.815 -6.260 -4.402 1.00 34.30 C ATOM 32 SG CYS A 3 3.289 -7.250 -4.302 1.00 72.02 S ATOM 0 H CYS A 3 2.627 -4.760 -5.339 1.00 42.14 H new ATOM 0 HA CYS A 3 5.549 -4.370 -5.112 1.00 42.15 H new ATOM 0 HB2 CYS A 3 5.623 -6.894 -4.766 1.00 34.30 H new ATOM 0 HB3 CYS A 3 5.091 -5.936 -3.399 1.00 34.30 H new ATOM 37 N GLY A 4 5.799 -6.194 -7.134 1.00 4.44 N ATOM 38 CA GLY A 4 5.943 -6.654 -8.502 1.00 13.42 C ATOM 39 C GLY A 4 4.853 -7.629 -8.904 1.00 43.02 C ATOM 40 O GLY A 4 3.760 -7.618 -8.338 1.00 51.20 O ATOM 0 H GLY A 4 6.550 -6.479 -6.505 1.00 4.44 H new ATOM 0 HA2 GLY A 4 5.925 -5.796 -9.174 1.00 13.42 H new ATOM 0 HA3 GLY A 4 6.915 -7.132 -8.621 1.00 13.42 H new ATOM 44 N LYS A 5 5.150 -8.474 -9.885 1.00 14.14 N ATOM 45 CA LYS A 5 4.188 -9.460 -10.364 1.00 71.53 C ATOM 46 C LYS A 5 4.851 -10.445 -11.322 1.00 3.13 C ATOM 47 O LYS A 5 6.006 -10.268 -11.710 1.00 70.30 O ATOM 48 CB LYS A 5 3.017 -8.763 -11.060 1.00 45.22 C ATOM 49 CG LYS A 5 1.657 -9.197 -10.542 1.00 15.10 C ATOM 50 CD LYS A 5 0.584 -9.064 -11.611 1.00 72.00 C ATOM 51 CE LYS A 5 -0.428 -7.986 -11.253 1.00 3.34 C ATOM 52 NZ LYS A 5 -1.461 -7.822 -12.313 1.00 33.12 N1+ ATOM 0 H LYS A 5 6.050 -8.496 -10.364 1.00 14.14 H new ATOM 0 HA LYS A 5 3.813 -10.014 -9.504 1.00 71.53 H new ATOM 0 HB2 LYS A 5 3.118 -7.685 -10.932 1.00 45.22 H new ATOM 0 HB3 LYS A 5 3.070 -8.963 -12.130 1.00 45.22 H new ATOM 0 HG2 LYS A 5 1.709 -10.232 -10.204 1.00 15.10 H new ATOM 0 HG3 LYS A 5 1.386 -8.592 -9.676 1.00 15.10 H new ATOM 0 HD2 LYS A 5 1.049 -8.825 -12.567 1.00 72.00 H new ATOM 0 HD3 LYS A 5 0.072 -10.018 -11.735 1.00 72.00 H new ATOM 0 HE2 LYS A 5 -0.912 -8.241 -10.310 1.00 3.34 H new ATOM 0 HE3 LYS A 5 0.089 -7.039 -11.100 1.00 3.34 H new ATOM 0 HZ1 LYS A 5 -1.984 -6.937 -12.155 1.00 33.12 H new ATOM 0 HZ2 LYS A 5 -1.000 -7.790 -13.245 1.00 33.12 H new ATOM 0 HZ3 LYS A 5 -2.122 -8.624 -12.281 1.00 33.12 H new ATOM 66 N PHE A 6 4.111 -11.482 -11.702 1.00 1.44 N ATOM 67 CA PHE A 6 4.627 -12.494 -12.615 1.00 43.32 C ATOM 68 C PHE A 6 4.679 -11.962 -14.044 1.00 62.05 C ATOM 69 O PHE A 6 3.800 -11.215 -14.472 1.00 70.24 O ATOM 70 CB PHE A 6 3.756 -13.752 -12.559 1.00 24.12 C ATOM 71 CG PHE A 6 4.110 -14.772 -13.604 1.00 13.53 C ATOM 72 CD1 PHE A 6 5.410 -15.230 -13.733 1.00 75.24 C ATOM 73 CD2 PHE A 6 3.140 -15.271 -14.459 1.00 30.22 C ATOM 74 CE1 PHE A 6 5.738 -16.169 -14.693 1.00 25.35 C ATOM 75 CE2 PHE A 6 3.461 -16.210 -15.421 1.00 72.54 C ATOM 76 CZ PHE A 6 4.762 -16.659 -15.539 1.00 32.12 C ATOM 0 H PHE A 6 3.153 -11.643 -11.392 1.00 1.44 H new ATOM 0 HA PHE A 6 5.640 -12.747 -12.303 1.00 43.32 H new ATOM 0 HB2 PHE A 6 3.850 -14.206 -11.573 1.00 24.12 H new ATOM 0 HB3 PHE A 6 2.711 -13.467 -12.680 1.00 24.12 H new ATOM 0 HD1 PHE A 6 6.177 -14.849 -13.075 1.00 75.24 H new ATOM 0 HD2 PHE A 6 2.122 -14.922 -14.373 1.00 30.22 H new ATOM 0 HE1 PHE A 6 6.756 -16.519 -14.782 1.00 25.35 H new ATOM 0 HE2 PHE A 6 2.695 -16.592 -16.080 1.00 72.54 H new ATOM 0 HZ PHE A 6 5.016 -17.392 -16.291 1.00 32.12 H new ATOM 86 N MET A 7 5.718 -12.352 -14.776 1.00 43.35 N ATOM 87 CA MET A 7 5.886 -11.914 -16.157 1.00 21.13 C ATOM 88 C MET A 7 6.036 -10.398 -16.233 1.00 62.32 C ATOM 89 O MET A 7 5.808 -9.794 -17.281 1.00 44.50 O ATOM 90 CB MET A 7 4.694 -12.363 -17.005 1.00 61.22 C ATOM 91 CG MET A 7 4.967 -13.614 -17.823 1.00 50.33 C ATOM 92 SD MET A 7 3.717 -13.900 -19.093 1.00 74.33 S ATOM 93 CE MET A 7 4.701 -14.691 -20.364 1.00 44.25 C ATOM 0 H MET A 7 6.455 -12.970 -14.436 1.00 43.35 H new ATOM 0 HA MET A 7 6.795 -12.371 -16.549 1.00 21.13 H new ATOM 0 HB2 MET A 7 3.841 -12.546 -16.351 1.00 61.22 H new ATOM 0 HB3 MET A 7 4.412 -11.553 -17.678 1.00 61.22 H new ATOM 0 HG2 MET A 7 5.946 -13.529 -18.295 1.00 50.33 H new ATOM 0 HG3 MET A 7 5.008 -14.477 -17.158 1.00 50.33 H new ATOM 0 HE1 MET A 7 4.068 -14.930 -21.218 1.00 44.25 H new ATOM 0 HE2 MET A 7 5.497 -14.017 -20.680 1.00 44.25 H new ATOM 0 HE3 MET A 7 5.138 -15.608 -19.968 1.00 44.25 H new ATOM 103 N TRP A 8 6.422 -9.791 -15.117 1.00 34.43 N ATOM 104 CA TRP A 8 6.602 -8.344 -15.057 1.00 22.41 C ATOM 105 C TRP A 8 8.083 -7.981 -15.024 1.00 34.33 C ATOM 106 O TRP A 8 8.846 -8.514 -14.216 1.00 51.25 O ATOM 107 CB TRP A 8 5.897 -7.771 -13.828 1.00 44.33 C ATOM 108 CG TRP A 8 4.418 -7.611 -14.012 1.00 72.12 C ATOM 109 CD1 TRP A 8 3.610 -8.348 -14.830 1.00 44.44 C ATOM 110 CD2 TRP A 8 3.572 -6.653 -13.368 1.00 51.33 C ATOM 111 NE1 TRP A 8 2.313 -7.906 -14.731 1.00 14.23 N ATOM 112 CE2 TRP A 8 2.263 -6.867 -13.840 1.00 53.53 C ATOM 113 CE3 TRP A 8 3.794 -5.635 -12.434 1.00 73.15 C ATOM 114 CZ2 TRP A 8 1.182 -6.100 -13.412 1.00 54.31 C ATOM 115 CZ3 TRP A 8 2.720 -4.875 -12.011 1.00 13.31 C ATOM 116 CH2 TRP A 8 1.428 -5.111 -12.499 1.00 23.11 C ATOM 0 H TRP A 8 6.616 -10.277 -14.242 1.00 34.43 H new ATOM 0 HA TRP A 8 6.160 -7.911 -15.954 1.00 22.41 H new ATOM 0 HB2 TRP A 8 6.081 -8.424 -12.975 1.00 44.33 H new ATOM 0 HB3 TRP A 8 6.333 -6.801 -13.587 1.00 44.33 H new ATOM 0 HD1 TRP A 8 3.942 -9.159 -15.462 1.00 44.44 H new ATOM 0 HE1 TRP A 8 1.516 -8.290 -15.239 1.00 14.23 H new ATOM 0 HE3 TRP A 8 4.786 -5.447 -12.051 1.00 73.15 H new ATOM 0 HZ2 TRP A 8 0.185 -6.279 -13.787 1.00 54.31 H new ATOM 0 HZ3 TRP A 8 2.879 -4.085 -11.292 1.00 13.31 H new ATOM 0 HH2 TRP A 8 0.610 -4.500 -12.147 1.00 23.11 H new ATOM 127 N LYS A 9 8.486 -7.072 -15.906 1.00 21.41 N ATOM 128 CA LYS A 9 9.875 -6.637 -15.976 1.00 71.24 C ATOM 129 C LYS A 9 10.391 -6.239 -14.597 1.00 45.12 C ATOM 130 O LYS A 9 9.626 -5.793 -13.742 1.00 22.42 O ATOM 131 CB LYS A 9 10.014 -5.460 -16.944 1.00 71.41 C ATOM 132 CG LYS A 9 9.922 -5.861 -18.406 1.00 42.53 C ATOM 133 CD LYS A 9 8.483 -5.870 -18.894 1.00 21.25 C ATOM 134 CE LYS A 9 8.409 -5.932 -20.411 1.00 65.14 C ATOM 135 NZ LYS A 9 7.002 -5.984 -20.896 1.00 63.20 N1+ ATOM 0 H LYS A 9 7.869 -6.622 -16.583 1.00 21.41 H new ATOM 0 HA LYS A 9 10.473 -7.472 -16.341 1.00 71.24 H new ATOM 0 HB2 LYS A 9 9.236 -4.728 -16.727 1.00 71.41 H new ATOM 0 HB3 LYS A 9 10.971 -4.969 -16.770 1.00 71.41 H new ATOM 0 HG2 LYS A 9 10.508 -5.169 -19.011 1.00 42.53 H new ATOM 0 HG3 LYS A 9 10.359 -6.851 -18.541 1.00 42.53 H new ATOM 0 HD2 LYS A 9 7.959 -6.725 -18.468 1.00 21.25 H new ATOM 0 HD3 LYS A 9 7.972 -4.974 -18.540 1.00 21.25 H new ATOM 0 HE2 LYS A 9 8.907 -5.060 -20.835 1.00 65.14 H new ATOM 0 HE3 LYS A 9 8.948 -6.811 -20.765 1.00 65.14 H new ATOM 0 HZ1 LYS A 9 6.994 -6.025 -21.935 1.00 63.20 H new ATOM 0 HZ2 LYS A 9 6.534 -6.830 -20.512 1.00 63.20 H new ATOM 0 HZ3 LYS A 9 6.494 -5.133 -20.580 1.00 63.20 H new ATOM 149 N CYS A 10 11.694 -6.400 -14.389 1.00 44.41 N ATOM 150 CA CYS A 10 12.313 -6.055 -13.114 1.00 52.21 C ATOM 151 C CYS A 10 13.814 -5.837 -13.280 1.00 12.32 C ATOM 152 O CYS A 10 14.469 -6.518 -14.069 1.00 13.12 O ATOM 153 CB CYS A 10 12.059 -7.159 -12.086 1.00 5.43 C ATOM 154 SG CYS A 10 12.955 -8.709 -12.420 1.00 71.00 S ATOM 0 H CYS A 10 12.341 -6.767 -15.087 1.00 44.41 H new ATOM 0 HA CYS A 10 11.865 -5.126 -12.760 1.00 52.21 H new ATOM 0 HB2 CYS A 10 12.343 -6.794 -11.099 1.00 5.43 H new ATOM 0 HB3 CYS A 10 10.990 -7.370 -12.052 1.00 5.43 H new ATOM 159 N LYS A 11 14.353 -4.881 -12.531 1.00 64.42 N ATOM 160 CA LYS A 11 15.776 -4.570 -12.593 1.00 41.35 C ATOM 161 C LYS A 11 16.559 -5.406 -11.584 1.00 30.14 C ATOM 162 O LYS A 11 17.786 -5.469 -11.636 1.00 31.31 O ATOM 163 CB LYS A 11 16.007 -3.082 -12.326 1.00 1.10 C ATOM 164 CG LYS A 11 15.140 -2.169 -13.176 1.00 23.24 C ATOM 165 CD LYS A 11 13.927 -1.676 -12.404 1.00 22.43 C ATOM 166 CE LYS A 11 12.725 -1.485 -13.317 1.00 23.11 C ATOM 167 NZ LYS A 11 12.887 -0.303 -14.207 1.00 11.12 N1+ ATOM 0 H LYS A 11 13.825 -4.308 -11.873 1.00 64.42 H new ATOM 0 HA LYS A 11 16.132 -4.812 -13.594 1.00 41.35 H new ATOM 0 HB2 LYS A 11 15.813 -2.876 -11.273 1.00 1.10 H new ATOM 0 HB3 LYS A 11 17.056 -2.847 -12.509 1.00 1.10 H new ATOM 0 HG2 LYS A 11 15.729 -1.316 -13.513 1.00 23.24 H new ATOM 0 HG3 LYS A 11 14.813 -2.703 -14.068 1.00 23.24 H new ATOM 0 HD2 LYS A 11 13.679 -2.390 -11.619 1.00 22.43 H new ATOM 0 HD3 LYS A 11 14.166 -0.733 -11.913 1.00 22.43 H new ATOM 0 HE2 LYS A 11 12.584 -2.380 -13.924 1.00 23.11 H new ATOM 0 HE3 LYS A 11 11.826 -1.364 -12.713 1.00 23.11 H new ATOM 0 HZ1 LYS A 11 12.047 -0.207 -14.813 1.00 11.12 H new ATOM 0 HZ2 LYS A 11 12.996 0.555 -13.629 1.00 11.12 H new ATOM 0 HZ3 LYS A 11 13.731 -0.429 -14.802 1.00 11.12 H new ATOM 181 N ASN A 12 15.839 -6.048 -10.669 1.00 51.45 N ATOM 182 CA ASN A 12 16.467 -6.880 -9.650 1.00 3.12 C ATOM 183 C ASN A 12 15.448 -7.816 -9.008 1.00 14.41 C ATOM 184 O ASN A 12 14.257 -7.753 -9.310 1.00 45.02 O ATOM 185 CB ASN A 12 17.120 -6.006 -8.577 1.00 2.42 C ATOM 186 CG ASN A 12 18.538 -5.607 -8.939 1.00 32.43 C ATOM 187 OD1 ASN A 12 19.450 -6.433 -8.925 1.00 31.00 O ATOM 188 ND2 ASN A 12 18.729 -4.334 -9.266 1.00 73.25 N ATOM 0 H ASN A 12 14.821 -6.008 -10.613 1.00 51.45 H new ATOM 0 HA ASN A 12 17.235 -7.484 -10.133 1.00 3.12 H new ATOM 0 HB2 ASN A 12 16.520 -5.108 -8.429 1.00 2.42 H new ATOM 0 HB3 ASN A 12 17.128 -6.544 -7.629 1.00 2.42 H new ATOM 0 HD21 ASN A 12 19.661 -4.007 -9.519 1.00 73.25 H new ATOM 0 HD22 ASN A 12 17.943 -3.684 -9.264 1.00 73.25 H new ATOM 195 N SER A 13 15.924 -8.682 -8.120 1.00 15.42 N ATOM 196 CA SER A 13 15.056 -9.634 -7.437 1.00 2.01 C ATOM 197 C SER A 13 14.212 -8.934 -6.376 1.00 64.12 C ATOM 198 O SER A 13 13.297 -9.526 -5.806 1.00 55.22 O ATOM 199 CB SER A 13 15.887 -10.744 -6.793 1.00 4.24 C ATOM 200 OG SER A 13 17.088 -10.966 -7.513 1.00 14.12 O ATOM 0 H SER A 13 16.907 -8.744 -7.856 1.00 15.42 H new ATOM 0 HA SER A 13 14.387 -10.074 -8.177 1.00 2.01 H new ATOM 0 HB2 SER A 13 16.121 -10.476 -5.763 1.00 4.24 H new ATOM 0 HB3 SER A 13 15.305 -11.665 -6.758 1.00 4.24 H new ATOM 0 HG SER A 13 17.602 -11.679 -7.080 1.00 14.12 H new ATOM 206 N ASN A 14 14.528 -7.669 -6.118 1.00 2.51 N ATOM 207 CA ASN A 14 13.800 -6.887 -5.125 1.00 2.11 C ATOM 208 C ASN A 14 12.403 -6.536 -5.627 1.00 40.21 C ATOM 209 O ASN A 14 11.471 -6.376 -4.838 1.00 72.22 O ATOM 210 CB ASN A 14 14.570 -5.608 -4.788 1.00 71.03 C ATOM 211 CG ASN A 14 14.211 -5.061 -3.420 1.00 13.31 C ATOM 212 OD1 ASN A 14 13.739 -3.932 -3.295 1.00 35.41 O ATOM 213 ND2 ASN A 14 14.435 -5.863 -2.385 1.00 13.12 N ATOM 0 H ASN A 14 15.283 -7.164 -6.582 1.00 2.51 H new ATOM 0 HA ASN A 14 13.701 -7.492 -4.223 1.00 2.11 H new ATOM 0 HB2 ASN A 14 15.640 -5.811 -4.826 1.00 71.03 H new ATOM 0 HB3 ASN A 14 14.362 -4.852 -5.545 1.00 71.03 H new ATOM 0 HD21 ASN A 14 14.214 -5.550 -1.440 1.00 13.12 H new ATOM 0 HD22 ASN A 14 14.828 -6.792 -2.535 1.00 13.12 H new ATOM 220 N ASP A 15 12.265 -6.418 -6.943 1.00 65.41 N ATOM 221 CA ASP A 15 10.982 -6.088 -7.551 1.00 74.11 C ATOM 222 C ASP A 15 9.978 -7.220 -7.353 1.00 3.03 C ATOM 223 O ASP A 15 8.770 -6.991 -7.298 1.00 52.11 O ATOM 224 CB ASP A 15 11.159 -5.802 -9.043 1.00 34.42 C ATOM 225 CG ASP A 15 10.149 -4.798 -9.564 1.00 12.24 C ATOM 226 OD1 ASP A 15 10.064 -3.690 -8.994 1.00 30.12 O ATOM 227 OD2 ASP A 15 9.443 -5.121 -10.542 1.00 11.11 O1- ATOM 0 H ASP A 15 13.027 -6.546 -7.609 1.00 65.41 H new ATOM 0 HA ASP A 15 10.595 -5.195 -7.061 1.00 74.11 H new ATOM 0 HB2 ASP A 15 12.166 -5.425 -9.221 1.00 34.42 H new ATOM 0 HB3 ASP A 15 11.063 -6.733 -9.602 1.00 34.42 H new ATOM 232 N CYS A 16 10.488 -8.443 -7.247 1.00 23.35 N ATOM 233 CA CYS A 16 9.638 -9.612 -7.057 1.00 33.41 C ATOM 234 C CYS A 16 8.849 -9.505 -5.755 1.00 13.44 C ATOM 235 O CYS A 16 9.420 -9.281 -4.687 1.00 13.33 O ATOM 236 CB CYS A 16 10.484 -10.887 -7.050 1.00 65.34 C ATOM 237 SG CYS A 16 11.262 -11.271 -8.651 1.00 62.13 S ATOM 0 H CYS A 16 11.486 -8.650 -7.290 1.00 23.35 H new ATOM 0 HA CYS A 16 8.932 -9.656 -7.886 1.00 33.41 H new ATOM 0 HB2 CYS A 16 11.263 -10.789 -6.294 1.00 65.34 H new ATOM 0 HB3 CYS A 16 9.855 -11.726 -6.753 1.00 65.34 H new ATOM 242 N CYS A 17 7.534 -9.666 -5.852 1.00 51.51 N ATOM 243 CA CYS A 17 6.665 -9.588 -4.684 1.00 14.30 C ATOM 244 C CYS A 17 6.821 -10.826 -3.806 1.00 34.03 C ATOM 245 O CYS A 17 7.302 -10.743 -2.676 1.00 53.55 O ATOM 246 CB CYS A 17 5.205 -9.437 -5.117 1.00 32.13 C ATOM 247 SG CYS A 17 4.067 -9.012 -3.760 1.00 71.00 S ATOM 0 H CYS A 17 7.046 -9.851 -6.728 1.00 51.51 H new ATOM 0 HA CYS A 17 6.957 -8.713 -4.103 1.00 14.30 H new ATOM 0 HB2 CYS A 17 5.143 -8.665 -5.884 1.00 32.13 H new ATOM 0 HB3 CYS A 17 4.875 -10.369 -5.575 1.00 32.13 H new ATOM 252 N LYS A 18 6.412 -11.974 -4.335 1.00 2.41 N ATOM 253 CA LYS A 18 6.506 -13.231 -3.601 1.00 32.05 C ATOM 254 C LYS A 18 6.442 -14.422 -4.553 1.00 15.02 C ATOM 255 O LYS A 18 5.639 -14.440 -5.486 1.00 34.32 O ATOM 256 CB LYS A 18 5.381 -13.329 -2.568 1.00 73.25 C ATOM 257 CG LYS A 18 5.791 -14.039 -1.290 1.00 5.22 C ATOM 258 CD LYS A 18 6.782 -13.213 -0.486 1.00 54.05 C ATOM 259 CE LYS A 18 6.075 -12.316 0.517 1.00 51.15 C ATOM 260 NZ LYS A 18 5.451 -13.100 1.620 1.00 61.42 N1+ ATOM 0 H LYS A 18 6.012 -12.060 -5.269 1.00 2.41 H new ATOM 0 HA LYS A 18 7.466 -13.251 -3.085 1.00 32.05 H new ATOM 0 HB2 LYS A 18 5.037 -12.325 -2.322 1.00 73.25 H new ATOM 0 HB3 LYS A 18 4.536 -13.856 -3.012 1.00 73.25 H new ATOM 0 HG2 LYS A 18 4.907 -14.239 -0.684 1.00 5.22 H new ATOM 0 HG3 LYS A 18 6.235 -15.004 -1.535 1.00 5.22 H new ATOM 0 HD2 LYS A 18 7.469 -13.877 0.039 1.00 54.05 H new ATOM 0 HD3 LYS A 18 7.382 -12.603 -1.162 1.00 54.05 H new ATOM 0 HE2 LYS A 18 6.788 -11.606 0.935 1.00 51.15 H new ATOM 0 HE3 LYS A 18 5.308 -11.734 0.006 1.00 51.15 H new ATOM 0 HZ1 LYS A 18 5.313 -12.486 2.448 1.00 61.42 H new ATOM 0 HZ2 LYS A 18 4.531 -13.469 1.306 1.00 61.42 H new ATOM 0 HZ3 LYS A 18 6.073 -13.893 1.877 1.00 61.42 H new ATOM 274 N ASP A 19 7.290 -15.415 -4.309 1.00 60.05 N ATOM 275 CA ASP A 19 7.329 -16.610 -5.144 1.00 34.00 C ATOM 276 C ASP A 19 7.782 -16.271 -6.560 1.00 62.31 C ATOM 277 O ASP A 19 7.545 -17.033 -7.498 1.00 74.31 O ATOM 278 CB ASP A 19 5.952 -17.276 -5.180 1.00 44.15 C ATOM 279 CG ASP A 19 5.302 -17.336 -3.812 1.00 0.10 C ATOM 280 OD1 ASP A 19 5.983 -17.744 -2.848 1.00 31.11 O ATOM 281 OD2 ASP A 19 4.110 -16.976 -3.705 1.00 21.34 O1- ATOM 0 H ASP A 19 7.960 -15.416 -3.540 1.00 60.05 H new ATOM 0 HA ASP A 19 8.049 -17.304 -4.710 1.00 34.00 H new ATOM 0 HB2 ASP A 19 5.304 -16.727 -5.863 1.00 44.15 H new ATOM 0 HB3 ASP A 19 6.051 -18.286 -5.577 1.00 44.15 H new ATOM 286 N LEU A 20 8.433 -15.123 -6.708 1.00 15.45 N ATOM 287 CA LEU A 20 8.917 -14.681 -8.011 1.00 3.34 C ATOM 288 C LEU A 20 10.425 -14.452 -7.982 1.00 15.22 C ATOM 289 O LEU A 20 11.001 -14.175 -6.929 1.00 54.12 O ATOM 290 CB LEU A 20 8.203 -13.396 -8.435 1.00 32.33 C ATOM 291 CG LEU A 20 6.926 -13.578 -9.257 1.00 1.30 C ATOM 292 CD1 LEU A 20 6.148 -14.791 -8.771 1.00 64.44 C ATOM 293 CD2 LEU A 20 6.064 -12.326 -9.187 1.00 74.21 C ATOM 0 H LEU A 20 8.638 -14.481 -5.942 1.00 15.45 H new ATOM 0 HA LEU A 20 8.700 -15.465 -8.736 1.00 3.34 H new ATOM 0 HB2 LEU A 20 7.956 -12.828 -7.538 1.00 32.33 H new ATOM 0 HB3 LEU A 20 8.901 -12.790 -9.014 1.00 32.33 H new ATOM 0 HG LEU A 20 7.206 -13.744 -10.297 1.00 1.30 H new ATOM 0 HD11 LEU A 20 5.243 -14.905 -9.367 1.00 64.44 H new ATOM 0 HD12 LEU A 20 6.765 -15.684 -8.873 1.00 64.44 H new ATOM 0 HD13 LEU A 20 5.878 -14.655 -7.724 1.00 64.44 H new ATOM 0 HD21 LEU A 20 5.160 -12.473 -9.778 1.00 74.21 H new ATOM 0 HD22 LEU A 20 5.792 -12.129 -8.150 1.00 74.21 H new ATOM 0 HD23 LEU A 20 6.622 -11.478 -9.583 1.00 74.21 H new ATOM 305 N VAL A 21 11.060 -14.566 -9.144 1.00 12.02 N ATOM 306 CA VAL A 21 12.500 -14.368 -9.252 1.00 44.43 C ATOM 307 C VAL A 21 12.862 -13.664 -10.556 1.00 71.53 C ATOM 308 O VAL A 21 12.453 -14.089 -11.637 1.00 64.04 O ATOM 309 CB VAL A 21 13.258 -15.707 -9.177 1.00 20.32 C ATOM 310 CG1 VAL A 21 13.088 -16.340 -7.804 1.00 31.34 C ATOM 311 CG2 VAL A 21 12.782 -16.651 -10.271 1.00 70.34 C ATOM 0 H VAL A 21 10.599 -14.795 -10.025 1.00 12.02 H new ATOM 0 HA VAL A 21 12.797 -13.743 -8.410 1.00 44.43 H new ATOM 0 HB VAL A 21 14.319 -15.513 -9.333 1.00 20.32 H new ATOM 0 HG11 VAL A 21 13.630 -17.285 -7.769 1.00 31.34 H new ATOM 0 HG12 VAL A 21 13.482 -15.667 -7.042 1.00 31.34 H new ATOM 0 HG13 VAL A 21 12.030 -16.522 -7.616 1.00 31.34 H new ATOM 0 HG21 VAL A 21 13.328 -17.592 -10.203 1.00 70.34 H new ATOM 0 HG22 VAL A 21 11.716 -16.841 -10.149 1.00 70.34 H new ATOM 0 HG23 VAL A 21 12.961 -16.198 -11.246 1.00 70.34 H new ATOM 321 N CYS A 22 13.631 -12.587 -10.446 1.00 50.54 N ATOM 322 CA CYS A 22 14.049 -11.823 -11.616 1.00 71.21 C ATOM 323 C CYS A 22 14.880 -12.687 -12.561 1.00 73.43 C ATOM 324 O CYS A 22 15.992 -13.096 -12.228 1.00 44.52 O ATOM 325 CB CYS A 22 14.854 -10.595 -11.187 1.00 74.43 C ATOM 326 SG CYS A 22 14.857 -9.243 -12.408 1.00 14.40 S ATOM 0 H CYS A 22 13.978 -12.223 -9.559 1.00 50.54 H new ATOM 0 HA CYS A 22 13.154 -11.495 -12.145 1.00 71.21 H new ATOM 0 HB2 CYS A 22 14.450 -10.220 -10.247 1.00 74.43 H new ATOM 0 HB3 CYS A 22 15.883 -10.898 -10.994 1.00 74.43 H new ATOM 331 N SER A 23 14.332 -12.959 -13.741 1.00 64.24 N ATOM 332 CA SER A 23 15.019 -13.776 -14.732 1.00 31.22 C ATOM 333 C SER A 23 15.471 -12.927 -15.917 1.00 73.33 C ATOM 334 O SER A 23 14.651 -12.426 -16.685 1.00 61.23 O ATOM 335 CB SER A 23 14.106 -14.903 -15.219 1.00 40.14 C ATOM 336 OG SER A 23 14.414 -16.125 -14.570 1.00 31.01 O ATOM 0 H SER A 23 13.414 -12.625 -14.033 1.00 64.24 H new ATOM 0 HA SER A 23 15.900 -14.210 -14.259 1.00 31.22 H new ATOM 0 HB2 SER A 23 13.065 -14.640 -15.030 1.00 40.14 H new ATOM 0 HB3 SER A 23 14.214 -15.023 -16.297 1.00 40.14 H new ATOM 0 HG SER A 23 14.208 -16.874 -15.168 1.00 31.01 H new ATOM 342 N SER A 24 16.784 -12.769 -16.057 1.00 1.30 N ATOM 343 CA SER A 24 17.347 -11.977 -17.144 1.00 51.40 C ATOM 344 C SER A 24 17.086 -12.642 -18.492 1.00 24.35 C ATOM 345 O SER A 24 17.231 -12.019 -19.543 1.00 53.40 O ATOM 346 CB SER A 24 18.851 -11.787 -16.939 1.00 44.52 C ATOM 347 OG SER A 24 19.164 -11.641 -15.565 1.00 33.02 O ATOM 0 H SER A 24 17.477 -13.179 -15.431 1.00 1.30 H new ATOM 0 HA SER A 24 16.861 -11.001 -17.139 1.00 51.40 H new ATOM 0 HB2 SER A 24 19.388 -12.643 -17.349 1.00 44.52 H new ATOM 0 HB3 SER A 24 19.188 -10.907 -17.487 1.00 44.52 H new ATOM 0 HG SER A 24 20.131 -11.523 -15.461 1.00 33.02 H new ATOM 353 N ARG A 25 16.699 -13.914 -18.453 1.00 75.21 N ATOM 354 CA ARG A 25 16.418 -14.664 -19.670 1.00 43.25 C ATOM 355 C ARG A 25 15.144 -14.157 -20.341 1.00 61.22 C ATOM 356 O ARG A 25 15.126 -13.900 -21.544 1.00 1.33 O ATOM 357 CB ARG A 25 16.282 -16.156 -19.354 1.00 4.34 C ATOM 358 CG ARG A 25 15.593 -16.950 -20.453 1.00 65.22 C ATOM 359 CD ARG A 25 15.870 -18.439 -20.320 1.00 1.10 C ATOM 360 NE ARG A 25 15.495 -19.175 -21.524 1.00 14.51 N ATOM 361 CZ ARG A 25 15.296 -20.489 -21.551 1.00 61.34 C ATOM 362 NH1 ARG A 25 15.438 -21.206 -20.445 1.00 4.04 N1+ ATOM 363 NH2 ARG A 25 14.956 -21.086 -22.685 1.00 71.15 N ATOM 0 H ARG A 25 16.573 -14.445 -17.591 1.00 75.21 H new ATOM 0 HA ARG A 25 17.252 -14.518 -20.357 1.00 43.25 H new ATOM 0 HB2 ARG A 25 17.274 -16.574 -19.182 1.00 4.34 H new ATOM 0 HB3 ARG A 25 15.721 -16.273 -18.427 1.00 4.34 H new ATOM 0 HG2 ARG A 25 14.518 -16.773 -20.412 1.00 65.22 H new ATOM 0 HG3 ARG A 25 15.937 -16.600 -21.426 1.00 65.22 H new ATOM 0 HD2 ARG A 25 16.929 -18.594 -20.116 1.00 1.10 H new ATOM 0 HD3 ARG A 25 15.320 -18.835 -19.467 1.00 1.10 H new ATOM 0 HE ARG A 25 15.379 -18.652 -22.392 1.00 14.51 H new ATOM 0 HH11 ARG A 25 15.700 -20.749 -19.571 1.00 4.04 H new ATOM 0 HH12 ARG A 25 15.285 -22.214 -20.468 1.00 4.04 H new ATOM 0 HH21 ARG A 25 14.847 -20.537 -23.538 1.00 71.15 H new ATOM 0 HH22 ARG A 25 14.804 -22.094 -22.705 1.00 71.15 H new ATOM 377 N TRP A 26 14.084 -14.016 -19.554 1.00 21.33 N ATOM 378 CA TRP A 26 12.806 -13.541 -20.071 1.00 11.24 C ATOM 379 C TRP A 26 12.681 -12.030 -19.907 1.00 12.14 C ATOM 380 O TRP A 26 11.715 -11.423 -20.369 1.00 65.35 O ATOM 381 CB TRP A 26 11.650 -14.242 -19.356 1.00 62.44 C ATOM 382 CG TRP A 26 11.879 -15.708 -19.154 1.00 50.52 C ATOM 383 CD1 TRP A 26 12.338 -16.318 -18.021 1.00 3.34 C ATOM 384 CD2 TRP A 26 11.662 -16.751 -20.111 1.00 24.03 C ATOM 385 NE1 TRP A 26 12.419 -17.675 -18.217 1.00 52.52 N ATOM 386 CE2 TRP A 26 12.009 -17.966 -19.491 1.00 21.43 C ATOM 387 CE3 TRP A 26 11.206 -16.775 -21.433 1.00 45.11 C ATOM 388 CZ2 TRP A 26 11.915 -19.190 -20.148 1.00 0.31 C ATOM 389 CZ3 TRP A 26 11.114 -17.990 -22.083 1.00 40.20 C ATOM 390 CH2 TRP A 26 11.467 -19.185 -21.440 1.00 42.31 C ATOM 0 H TRP A 26 14.084 -14.224 -18.555 1.00 21.33 H new ATOM 0 HA TRP A 26 12.762 -13.777 -21.134 1.00 11.24 H new ATOM 0 HB2 TRP A 26 11.492 -13.769 -18.387 1.00 62.44 H new ATOM 0 HB3 TRP A 26 10.736 -14.100 -19.933 1.00 62.44 H new ATOM 0 HD1 TRP A 26 12.599 -15.808 -17.105 1.00 3.34 H new ATOM 0 HE1 TRP A 26 12.734 -18.356 -17.526 1.00 52.52 H new ATOM 0 HE3 TRP A 26 10.931 -15.860 -21.936 1.00 45.11 H new ATOM 0 HZ2 TRP A 26 12.186 -20.111 -19.654 1.00 0.31 H new ATOM 0 HZ3 TRP A 26 10.764 -18.020 -23.104 1.00 40.20 H new ATOM 0 HH2 TRP A 26 11.383 -20.119 -21.975 1.00 42.31 H new ATOM 401 N LYS A 27 13.663 -11.427 -19.246 1.00 43.14 N ATOM 402 CA LYS A 27 13.664 -9.987 -19.021 1.00 71.25 C ATOM 403 C LYS A 27 12.570 -9.589 -18.036 1.00 75.02 C ATOM 404 O LYS A 27 12.096 -8.454 -18.047 1.00 43.34 O ATOM 405 CB LYS A 27 13.468 -9.243 -20.345 1.00 41.51 C ATOM 406 CG LYS A 27 14.291 -9.811 -21.489 1.00 33.01 C ATOM 407 CD LYS A 27 15.781 -9.720 -21.202 1.00 24.01 C ATOM 408 CE LYS A 27 16.279 -8.286 -21.287 1.00 21.54 C ATOM 409 NZ LYS A 27 16.186 -7.589 -19.974 1.00 72.21 N1+ ATOM 0 H LYS A 27 14.470 -11.914 -18.856 1.00 43.14 H new ATOM 0 HA LYS A 27 14.629 -9.712 -18.595 1.00 71.25 H new ATOM 0 HB2 LYS A 27 12.413 -9.274 -20.617 1.00 41.51 H new ATOM 0 HB3 LYS A 27 13.730 -8.194 -20.205 1.00 41.51 H new ATOM 0 HG2 LYS A 27 14.014 -10.852 -21.656 1.00 33.01 H new ATOM 0 HG3 LYS A 27 14.062 -9.270 -22.407 1.00 33.01 H new ATOM 0 HD2 LYS A 27 15.986 -10.119 -20.209 1.00 24.01 H new ATOM 0 HD3 LYS A 27 16.328 -10.339 -21.913 1.00 24.01 H new ATOM 0 HE2 LYS A 27 17.314 -8.280 -21.629 1.00 21.54 H new ATOM 0 HE3 LYS A 27 15.695 -7.742 -22.029 1.00 21.54 H new ATOM 0 HZ1 LYS A 27 15.385 -6.925 -19.989 1.00 72.21 H new ATOM 0 HZ2 LYS A 27 16.041 -8.289 -19.219 1.00 72.21 H new ATOM 0 HZ3 LYS A 27 17.067 -7.065 -19.796 1.00 72.21 H new ATOM 423 N TRP A 28 12.177 -10.529 -17.186 1.00 25.15 N ATOM 424 CA TRP A 28 11.138 -10.276 -16.192 1.00 74.44 C ATOM 425 C TRP A 28 11.120 -11.372 -15.132 1.00 44.12 C ATOM 426 O TRP A 28 11.762 -12.411 -15.288 1.00 32.41 O ATOM 427 CB TRP A 28 9.770 -10.180 -16.868 1.00 20.43 C ATOM 428 CG TRP A 28 9.383 -11.426 -17.605 1.00 62.43 C ATOM 429 CD1 TRP A 28 9.296 -12.689 -17.092 1.00 11.34 C ATOM 430 CD2 TRP A 28 9.032 -11.528 -18.989 1.00 52.54 C ATOM 431 NE1 TRP A 28 8.912 -13.569 -18.074 1.00 72.13 N ATOM 432 CE2 TRP A 28 8.743 -12.883 -19.247 1.00 45.42 C ATOM 433 CE3 TRP A 28 8.931 -10.608 -20.036 1.00 64.25 C ATOM 434 CZ2 TRP A 28 8.362 -13.336 -20.507 1.00 13.35 C ATOM 435 CZ3 TRP A 28 8.554 -11.059 -21.286 1.00 13.32 C ATOM 436 CH2 TRP A 28 8.271 -12.413 -21.513 1.00 71.13 C ATOM 0 H TRP A 28 12.561 -11.474 -17.164 1.00 25.15 H new ATOM 0 HA TRP A 28 11.361 -9.328 -15.703 1.00 74.44 H new ATOM 0 HB2 TRP A 28 9.014 -9.963 -16.113 1.00 20.43 H new ATOM 0 HB3 TRP A 28 9.775 -9.341 -17.564 1.00 20.43 H new ATOM 0 HD1 TRP A 28 9.499 -12.956 -16.065 1.00 11.34 H new ATOM 0 HE1 TRP A 28 8.775 -14.572 -17.950 1.00 72.13 H new ATOM 0 HE3 TRP A 28 9.144 -9.562 -19.871 1.00 64.25 H new ATOM 0 HZ2 TRP A 28 8.146 -14.379 -20.684 1.00 13.35 H new ATOM 0 HZ3 TRP A 28 8.476 -10.356 -22.102 1.00 13.32 H new ATOM 0 HH2 TRP A 28 7.975 -12.734 -22.501 1.00 71.13 H new ATOM 447 N CYS A 29 10.381 -11.133 -14.055 1.00 34.14 N ATOM 448 CA CYS A 29 10.279 -12.100 -12.968 1.00 4.32 C ATOM 449 C CYS A 29 9.483 -13.327 -13.403 1.00 65.42 C ATOM 450 O CYS A 29 8.451 -13.208 -14.065 1.00 54.55 O ATOM 451 CB CYS A 29 9.619 -11.458 -11.746 1.00 2.32 C ATOM 452 SG CYS A 29 10.798 -10.824 -10.510 1.00 13.01 S ATOM 0 H CYS A 29 9.844 -10.278 -13.911 1.00 34.14 H new ATOM 0 HA CYS A 29 11.287 -12.418 -12.703 1.00 4.32 H new ATOM 0 HB2 CYS A 29 8.983 -10.638 -12.079 1.00 2.32 H new ATOM 0 HB3 CYS A 29 8.970 -12.192 -11.270 1.00 2.32 H new ATOM 457 N VAL A 30 9.969 -14.506 -13.028 1.00 54.32 N ATOM 458 CA VAL A 30 9.303 -15.754 -13.378 1.00 70.23 C ATOM 459 C VAL A 30 9.018 -16.592 -12.137 1.00 25.44 C ATOM 460 O VAL A 30 9.708 -16.475 -11.123 1.00 2.32 O ATOM 461 CB VAL A 30 10.149 -16.585 -14.362 1.00 41.32 C ATOM 462 CG1 VAL A 30 10.127 -15.957 -15.747 1.00 55.45 C ATOM 463 CG2 VAL A 30 11.576 -16.723 -13.852 1.00 33.45 C ATOM 0 H VAL A 30 10.822 -14.623 -12.481 1.00 54.32 H new ATOM 0 HA VAL A 30 8.361 -15.486 -13.856 1.00 70.23 H new ATOM 0 HB VAL A 30 9.716 -17.582 -14.435 1.00 41.32 H new ATOM 0 HG11 VAL A 30 10.730 -16.557 -16.428 1.00 55.45 H new ATOM 0 HG12 VAL A 30 9.101 -15.915 -16.111 1.00 55.45 H new ATOM 0 HG13 VAL A 30 10.535 -14.948 -15.695 1.00 55.45 H new ATOM 0 HG21 VAL A 30 12.160 -17.313 -14.559 1.00 33.45 H new ATOM 0 HG22 VAL A 30 12.023 -15.734 -13.749 1.00 33.45 H new ATOM 0 HG23 VAL A 30 11.569 -17.221 -12.883 1.00 33.45 H new ATOM 473 N LEU A 31 7.998 -17.438 -12.223 1.00 4.15 N ATOM 474 CA LEU A 31 7.621 -18.299 -11.106 1.00 75.23 C ATOM 475 C LEU A 31 8.809 -19.130 -10.633 1.00 50.02 C ATOM 476 O LEU A 31 9.299 -19.997 -11.356 1.00 22.54 O ATOM 477 CB LEU A 31 6.469 -19.219 -11.512 1.00 61.45 C ATOM 478 CG LEU A 31 5.087 -18.843 -10.977 1.00 2.24 C ATOM 479 CD1 LEU A 31 5.067 -18.909 -9.458 1.00 35.22 C ATOM 480 CD2 LEU A 31 4.688 -17.455 -11.457 1.00 41.33 C ATOM 0 H LEU A 31 7.417 -17.547 -13.054 1.00 4.15 H new ATOM 0 HA LEU A 31 7.297 -17.663 -10.283 1.00 75.23 H new ATOM 0 HB2 LEU A 31 6.420 -19.247 -12.601 1.00 61.45 H new ATOM 0 HB3 LEU A 31 6.703 -20.230 -11.178 1.00 61.45 H new ATOM 0 HG LEU A 31 4.362 -19.561 -11.362 1.00 2.24 H new ATOM 0 HD11 LEU A 31 4.076 -18.638 -9.095 1.00 35.22 H new ATOM 0 HD12 LEU A 31 5.308 -19.922 -9.135 1.00 35.22 H new ATOM 0 HD13 LEU A 31 5.803 -18.214 -9.054 1.00 35.22 H new ATOM 0 HD21 LEU A 31 3.702 -17.204 -11.066 1.00 41.33 H new ATOM 0 HD22 LEU A 31 5.415 -16.724 -11.102 1.00 41.33 H new ATOM 0 HD23 LEU A 31 4.661 -17.441 -12.547 1.00 41.33 H new ATOM 492 N ALA A 32 9.265 -18.859 -9.415 1.00 4.33 N ATOM 493 CA ALA A 32 10.393 -19.585 -8.844 1.00 15.15 C ATOM 494 C ALA A 32 10.166 -21.091 -8.906 1.00 55.54 C ATOM 495 O ALA A 32 9.047 -21.568 -8.717 1.00 73.11 O ATOM 496 CB ALA A 32 10.631 -19.144 -7.407 1.00 71.52 C ATOM 0 H ALA A 32 8.871 -18.143 -8.805 1.00 4.33 H new ATOM 0 HA ALA A 32 11.279 -19.354 -9.436 1.00 15.15 H new ATOM 0 HB1 ALA A 32 11.476 -19.694 -6.993 1.00 71.52 H new ATOM 0 HB2 ALA A 32 10.847 -18.076 -7.385 1.00 71.52 H new ATOM 0 HB3 ALA A 32 9.740 -19.346 -6.812 1.00 71.52 H new ATOM 502 N SER A 33 11.233 -21.835 -9.175 1.00 5.52 N ATOM 503 CA SER A 33 11.149 -23.288 -9.268 1.00 3.12 C ATOM 504 C SER A 33 10.714 -23.893 -7.936 1.00 20.44 C ATOM 505 O SER A 33 10.818 -23.271 -6.879 1.00 14.20 O ATOM 506 CB SER A 33 12.498 -23.873 -9.690 1.00 12.34 C ATOM 507 OG SER A 33 12.597 -23.959 -11.101 1.00 42.23 O ATOM 0 H SER A 33 12.167 -21.456 -9.333 1.00 5.52 H new ATOM 0 HA SER A 33 10.402 -23.536 -10.022 1.00 3.12 H new ATOM 0 HB2 SER A 33 13.305 -23.251 -9.303 1.00 12.34 H new ATOM 0 HB3 SER A 33 12.621 -24.864 -9.252 1.00 12.34 H new ATOM 0 HG SER A 33 13.469 -24.334 -11.346 1.00 42.23 H new