USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 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+ -172:sc= 0 (180deg=-0.0494) 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= -0.732 K(o=-0.73,f=-3.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0231 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -150:sc= -0.142 USER MOD Single : A 24 SER OG : rot 12:sc= 0.438! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.07 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 2.275 -1.354 -3.229 1.00 41.25 N ATOM 13 CA GLU A 2 2.142 -2.523 -4.091 1.00 73.01 C ATOM 14 C GLU A 2 3.500 -3.173 -4.340 1.00 11.12 C ATOM 15 O GLU A 2 4.540 -2.632 -3.960 1.00 60.40 O ATOM 16 CB GLU A 2 1.499 -2.132 -5.423 1.00 23.35 C ATOM 17 CG GLU A 2 0.444 -3.116 -5.901 1.00 11.21 C ATOM 18 CD GLU A 2 -0.599 -2.465 -6.789 1.00 4.33 C ATOM 19 OE1 GLU A 2 -0.226 -1.589 -7.597 1.00 33.02 O ATOM 20 OE2 GLU A 2 -1.787 -2.832 -6.675 1.00 41.33 O1- ATOM 0 HA GLU A 2 1.501 -3.245 -3.585 1.00 73.01 H new ATOM 0 HB2 GLU A 2 1.045 -1.146 -5.322 1.00 23.35 H new ATOM 0 HB3 GLU A 2 2.277 -2.049 -6.182 1.00 23.35 H new ATOM 0 HG2 GLU A 2 0.928 -3.925 -6.448 1.00 11.21 H new ATOM 0 HG3 GLU A 2 -0.048 -3.564 -5.038 1.00 11.21 H new ATOM 27 N CYS A 3 3.484 -4.337 -4.980 1.00 42.14 N ATOM 28 CA CYS A 3 4.712 -5.063 -5.280 1.00 42.15 C ATOM 29 C CYS A 3 4.755 -5.477 -6.747 1.00 30.34 C ATOM 30 O CYS A 3 3.861 -5.145 -7.523 1.00 64.22 O ATOM 31 CB CYS A 3 4.830 -6.300 -4.386 1.00 34.30 C ATOM 32 SG CYS A 3 3.305 -7.292 -4.285 1.00 72.02 S ATOM 0 H CYS A 3 2.633 -4.798 -5.301 1.00 42.14 H new ATOM 0 HA CYS A 3 5.554 -4.399 -5.083 1.00 42.15 H new ATOM 0 HB2 CYS A 3 5.637 -6.930 -4.760 1.00 34.30 H new ATOM 0 HB3 CYS A 3 5.112 -5.984 -3.382 1.00 34.30 H new ATOM 37 N GLY A 4 5.803 -6.206 -7.121 1.00 4.44 N ATOM 38 CA GLY A 4 5.944 -6.653 -8.495 1.00 13.42 C ATOM 39 C GLY A 4 4.851 -7.622 -8.903 1.00 43.02 C ATOM 40 O GLY A 4 3.757 -7.611 -8.339 1.00 51.20 O ATOM 0 H GLY A 4 6.556 -6.495 -6.497 1.00 4.44 H new ATOM 0 HA2 GLY A 4 5.926 -5.789 -9.159 1.00 13.42 H new ATOM 0 HA3 GLY A 4 6.915 -7.131 -8.621 1.00 13.42 H new ATOM 44 N LYS A 5 5.147 -8.463 -9.889 1.00 14.14 N ATOM 45 CA LYS A 5 4.183 -9.442 -10.374 1.00 71.53 C ATOM 46 C LYS A 5 4.843 -10.425 -11.336 1.00 3.13 C ATOM 47 O LYS A 5 5.999 -10.250 -11.722 1.00 70.30 O ATOM 48 CB LYS A 5 3.015 -8.739 -11.070 1.00 45.22 C ATOM 49 CG LYS A 5 1.652 -9.167 -10.554 1.00 15.10 C ATOM 50 CD LYS A 5 0.583 -9.035 -11.625 1.00 72.00 C ATOM 51 CE LYS A 5 -0.445 -7.975 -11.260 1.00 3.34 C ATOM 52 NZ LYS A 5 -1.489 -7.830 -12.311 1.00 33.12 N1+ ATOM 0 H LYS A 5 6.048 -8.485 -10.367 1.00 14.14 H new ATOM 0 HA LYS A 5 3.805 -9.997 -9.516 1.00 71.53 H new ATOM 0 HB2 LYS A 5 3.121 -7.662 -10.941 1.00 45.22 H new ATOM 0 HB3 LYS A 5 3.068 -8.938 -12.140 1.00 45.22 H new ATOM 0 HG2 LYS A 5 1.700 -10.201 -10.212 1.00 15.10 H new ATOM 0 HG3 LYS A 5 1.381 -8.558 -9.691 1.00 15.10 H new ATOM 0 HD2 LYS A 5 1.049 -8.778 -12.576 1.00 72.00 H new ATOM 0 HD3 LYS A 5 0.084 -9.994 -11.763 1.00 72.00 H new ATOM 0 HE2 LYS A 5 -0.917 -8.238 -10.313 1.00 3.34 H new ATOM 0 HE3 LYS A 5 0.056 -7.019 -11.112 1.00 3.34 H new ATOM 0 HZ1 LYS A 5 -2.090 -7.010 -12.092 1.00 33.12 H new ATOM 0 HZ2 LYS A 5 -1.034 -7.689 -13.235 1.00 33.12 H new ATOM 0 HZ3 LYS A 5 -2.073 -8.690 -12.341 1.00 33.12 H new ATOM 66 N PHE A 6 4.101 -11.459 -11.721 1.00 1.44 N ATOM 67 CA PHE A 6 4.615 -12.468 -12.639 1.00 43.32 C ATOM 68 C PHE A 6 4.672 -11.930 -14.065 1.00 62.05 C ATOM 69 O PHE A 6 3.796 -11.176 -14.490 1.00 70.24 O ATOM 70 CB PHE A 6 3.739 -13.723 -12.591 1.00 24.12 C ATOM 71 CG PHE A 6 4.083 -14.734 -13.648 1.00 13.53 C ATOM 72 CD1 PHE A 6 5.380 -15.201 -13.784 1.00 75.24 C ATOM 73 CD2 PHE A 6 3.107 -15.217 -14.505 1.00 30.22 C ATOM 74 CE1 PHE A 6 5.697 -16.130 -14.757 1.00 25.35 C ATOM 75 CE2 PHE A 6 3.419 -16.146 -15.480 1.00 72.54 C ATOM 76 CZ PHE A 6 4.716 -16.604 -15.605 1.00 32.12 C ATOM 0 H PHE A 6 3.142 -11.619 -11.411 1.00 1.44 H new ATOM 0 HA PHE A 6 5.627 -12.725 -12.327 1.00 43.32 H new ATOM 0 HB2 PHE A 6 3.837 -14.187 -11.610 1.00 24.12 H new ATOM 0 HB3 PHE A 6 2.695 -13.432 -12.704 1.00 24.12 H new ATOM 0 HD1 PHE A 6 6.152 -14.835 -13.123 1.00 75.24 H new ATOM 0 HD2 PHE A 6 2.091 -14.864 -14.410 1.00 30.22 H new ATOM 0 HE1 PHE A 6 6.712 -16.485 -14.854 1.00 25.35 H new ATOM 0 HE2 PHE A 6 2.650 -16.513 -16.143 1.00 72.54 H new ATOM 0 HZ PHE A 6 4.962 -17.331 -16.364 1.00 32.12 H new ATOM 86 N MET A 7 5.710 -12.320 -14.797 1.00 43.35 N ATOM 87 CA MET A 7 5.882 -11.876 -16.175 1.00 21.13 C ATOM 88 C MET A 7 6.038 -10.360 -16.244 1.00 62.32 C ATOM 89 O MET A 7 5.815 -9.750 -17.290 1.00 44.50 O ATOM 90 CB MET A 7 4.690 -12.316 -17.028 1.00 61.22 C ATOM 91 CG MET A 7 4.945 -13.588 -17.819 1.00 50.33 C ATOM 92 SD MET A 7 3.692 -13.885 -19.081 1.00 74.33 S ATOM 93 CE MET A 7 4.694 -14.567 -20.401 1.00 44.25 C ATOM 0 H MET A 7 6.444 -12.942 -14.459 1.00 43.35 H new ATOM 0 HA MET A 7 6.790 -12.335 -16.566 1.00 21.13 H new ATOM 0 HB2 MET A 7 3.827 -12.468 -16.380 1.00 61.22 H new ATOM 0 HB3 MET A 7 4.433 -11.514 -17.719 1.00 61.22 H new ATOM 0 HG2 MET A 7 5.925 -13.526 -18.293 1.00 50.33 H new ATOM 0 HG3 MET A 7 4.975 -14.436 -17.135 1.00 50.33 H new ATOM 0 HE1 MET A 7 4.059 -14.802 -21.255 1.00 44.25 H new ATOM 0 HE2 MET A 7 5.448 -13.838 -20.699 1.00 44.25 H new ATOM 0 HE3 MET A 7 5.185 -15.476 -20.053 1.00 44.25 H new ATOM 103 N TRP A 8 6.423 -9.759 -15.124 1.00 34.43 N ATOM 104 CA TRP A 8 6.609 -8.315 -15.058 1.00 22.41 C ATOM 105 C TRP A 8 8.091 -7.957 -15.020 1.00 34.33 C ATOM 106 O TRP A 8 8.848 -8.493 -14.211 1.00 51.25 O ATOM 107 CB TRP A 8 5.903 -7.745 -13.825 1.00 44.33 C ATOM 108 CG TRP A 8 4.426 -7.577 -14.012 1.00 72.12 C ATOM 109 CD1 TRP A 8 3.615 -8.308 -14.833 1.00 44.44 C ATOM 110 CD2 TRP A 8 3.585 -6.617 -13.364 1.00 51.33 C ATOM 111 NE1 TRP A 8 2.320 -7.858 -14.736 1.00 14.23 N ATOM 112 CE2 TRP A 8 2.274 -6.823 -13.840 1.00 53.53 C ATOM 113 CE3 TRP A 8 3.809 -5.605 -12.428 1.00 73.15 C ATOM 114 CZ2 TRP A 8 1.197 -6.053 -13.412 1.00 54.31 C ATOM 115 CZ3 TRP A 8 2.738 -4.840 -12.003 1.00 13.31 C ATOM 116 CH2 TRP A 8 1.446 -5.068 -12.494 1.00 23.11 C ATOM 0 H TRP A 8 6.612 -10.249 -14.250 1.00 34.43 H new ATOM 0 HA TRP A 8 6.171 -7.877 -15.955 1.00 22.41 H new ATOM 0 HB2 TRP A 8 6.082 -8.404 -12.975 1.00 44.33 H new ATOM 0 HB3 TRP A 8 6.343 -6.779 -13.577 1.00 44.33 H new ATOM 0 HD1 TRP A 8 3.943 -9.120 -15.465 1.00 44.44 H new ATOM 0 HE1 TRP A 8 1.522 -8.234 -15.248 1.00 14.23 H new ATOM 0 HE3 TRP A 8 4.801 -5.423 -12.043 1.00 73.15 H new ATOM 0 HZ2 TRP A 8 0.200 -6.226 -13.790 1.00 54.31 H new ATOM 0 HZ3 TRP A 8 2.900 -4.054 -11.281 1.00 13.31 H new ATOM 0 HH2 TRP A 8 0.630 -4.455 -12.141 1.00 23.11 H new ATOM 127 N LYS A 9 8.498 -7.049 -15.900 1.00 21.41 N ATOM 128 CA LYS A 9 9.890 -6.620 -15.968 1.00 71.24 C ATOM 129 C LYS A 9 10.403 -6.220 -14.587 1.00 45.12 C ATOM 130 O LYS A 9 9.641 -5.753 -13.741 1.00 22.42 O ATOM 131 CB LYS A 9 10.036 -5.444 -16.937 1.00 71.41 C ATOM 132 CG LYS A 9 9.954 -5.848 -18.399 1.00 42.53 C ATOM 133 CD LYS A 9 8.519 -5.845 -18.899 1.00 21.25 C ATOM 134 CE LYS A 9 8.457 -5.913 -20.417 1.00 65.14 C ATOM 135 NZ LYS A 9 8.450 -4.556 -21.032 1.00 63.20 N1+ ATOM 0 H LYS A 9 7.884 -6.596 -16.576 1.00 21.41 H new ATOM 0 HA LYS A 9 10.486 -7.458 -16.330 1.00 71.24 H new ATOM 0 HB2 LYS A 9 9.257 -4.712 -16.727 1.00 71.41 H new ATOM 0 HB3 LYS A 9 10.992 -4.952 -16.757 1.00 71.41 H new ATOM 0 HG2 LYS A 9 10.551 -5.163 -19.001 1.00 42.53 H new ATOM 0 HG3 LYS A 9 10.383 -6.842 -18.527 1.00 42.53 H new ATOM 0 HD2 LYS A 9 7.983 -6.693 -18.474 1.00 21.25 H new ATOM 0 HD3 LYS A 9 8.014 -4.943 -18.553 1.00 21.25 H new ATOM 0 HE2 LYS A 9 9.312 -6.477 -20.791 1.00 65.14 H new ATOM 0 HE3 LYS A 9 7.561 -6.454 -20.720 1.00 65.14 H new ATOM 0 HZ1 LYS A 9 8.407 -4.644 -22.067 1.00 63.20 H new ATOM 0 HZ2 LYS A 9 7.621 -4.026 -20.695 1.00 63.20 H new ATOM 0 HZ3 LYS A 9 9.317 -4.049 -20.763 1.00 63.20 H new ATOM 149 N CYS A 10 11.700 -6.407 -14.367 1.00 44.41 N ATOM 150 CA CYS A 10 12.317 -6.065 -13.091 1.00 52.21 C ATOM 151 C CYS A 10 13.813 -5.818 -13.258 1.00 12.32 C ATOM 152 O CYS A 10 14.477 -6.477 -14.059 1.00 13.12 O ATOM 153 CB CYS A 10 12.083 -7.184 -12.073 1.00 5.43 C ATOM 154 SG CYS A 10 12.977 -8.727 -12.447 1.00 71.00 S ATOM 0 H CYS A 10 12.345 -6.794 -15.056 1.00 44.41 H new ATOM 0 HA CYS A 10 11.855 -5.148 -12.726 1.00 52.21 H new ATOM 0 HB2 CYS A 10 12.384 -6.832 -11.086 1.00 5.43 H new ATOM 0 HB3 CYS A 10 11.015 -7.398 -12.023 1.00 5.43 H new ATOM 159 N LYS A 11 14.338 -4.865 -12.496 1.00 64.42 N ATOM 160 CA LYS A 11 15.757 -4.530 -12.558 1.00 41.35 C ATOM 161 C LYS A 11 16.553 -5.354 -11.550 1.00 30.14 C ATOM 162 O LYS A 11 17.783 -5.339 -11.557 1.00 31.31 O ATOM 163 CB LYS A 11 15.962 -3.038 -12.289 1.00 1.10 C ATOM 164 CG LYS A 11 15.418 -2.142 -13.388 1.00 23.24 C ATOM 165 CD LYS A 11 15.577 -0.672 -13.039 1.00 22.43 C ATOM 166 CE LYS A 11 14.440 -0.182 -12.156 1.00 23.11 C ATOM 167 NZ LYS A 11 14.703 1.181 -11.617 1.00 11.12 N1+ ATOM 0 H LYS A 11 13.803 -4.310 -11.828 1.00 64.42 H new ATOM 0 HA LYS A 11 16.118 -4.764 -13.559 1.00 41.35 H new ATOM 0 HB2 LYS A 11 15.479 -2.777 -11.347 1.00 1.10 H new ATOM 0 HB3 LYS A 11 17.027 -2.842 -12.166 1.00 1.10 H new ATOM 0 HG2 LYS A 11 15.939 -2.353 -14.322 1.00 23.24 H new ATOM 0 HG3 LYS A 11 14.364 -2.366 -13.553 1.00 23.24 H new ATOM 0 HD2 LYS A 11 16.528 -0.519 -12.528 1.00 22.43 H new ATOM 0 HD3 LYS A 11 15.609 -0.081 -13.954 1.00 22.43 H new ATOM 0 HE2 LYS A 11 13.513 -0.173 -12.729 1.00 23.11 H new ATOM 0 HE3 LYS A 11 14.297 -0.878 -11.329 1.00 23.11 H new ATOM 0 HZ1 LYS A 11 13.905 1.478 -11.020 1.00 11.12 H new ATOM 0 HZ2 LYS A 11 15.574 1.167 -11.049 1.00 11.12 H new ATOM 0 HZ3 LYS A 11 14.814 1.850 -12.405 1.00 11.12 H new ATOM 181 N ASN A 12 15.843 -6.070 -10.685 1.00 51.45 N ATOM 182 CA ASN A 12 16.485 -6.900 -9.671 1.00 3.12 C ATOM 183 C ASN A 12 15.483 -7.863 -9.042 1.00 14.41 C ATOM 184 O ASN A 12 14.304 -7.870 -9.398 1.00 45.02 O ATOM 185 CB ASN A 12 17.115 -6.022 -8.587 1.00 2.42 C ATOM 186 CG ASN A 12 16.222 -4.861 -8.194 1.00 32.43 C ATOM 187 OD1 ASN A 12 15.051 -5.047 -7.864 1.00 31.00 O ATOM 188 ND2 ASN A 12 16.775 -3.654 -8.227 1.00 73.25 N ATOM 0 H ASN A 12 14.823 -6.093 -10.665 1.00 51.45 H new ATOM 0 HA ASN A 12 17.267 -7.483 -10.157 1.00 3.12 H new ATOM 0 HB2 ASN A 12 17.325 -6.630 -7.707 1.00 2.42 H new ATOM 0 HB3 ASN A 12 18.070 -5.638 -8.944 1.00 2.42 H new ATOM 0 HD21 ASN A 12 16.225 -2.834 -7.972 1.00 73.25 H new ATOM 0 HD22 ASN A 12 17.750 -3.547 -8.507 1.00 73.25 H new ATOM 195 N SER A 13 15.960 -8.676 -8.105 1.00 15.42 N ATOM 196 CA SER A 13 15.107 -9.646 -7.428 1.00 2.01 C ATOM 197 C SER A 13 14.252 -8.968 -6.363 1.00 64.12 C ATOM 198 O SER A 13 13.348 -9.580 -5.794 1.00 55.22 O ATOM 199 CB SER A 13 15.956 -10.748 -6.792 1.00 4.24 C ATOM 200 OG SER A 13 17.204 -10.876 -7.452 1.00 14.12 O ATOM 0 H SER A 13 16.932 -8.682 -7.797 1.00 15.42 H new ATOM 0 HA SER A 13 14.445 -10.091 -8.171 1.00 2.01 H new ATOM 0 HB2 SER A 13 16.120 -10.523 -5.738 1.00 4.24 H new ATOM 0 HB3 SER A 13 15.419 -11.696 -6.836 1.00 4.24 H new ATOM 0 HG SER A 13 17.728 -11.586 -7.025 1.00 14.12 H new ATOM 206 N ASN A 14 14.546 -7.699 -6.096 1.00 2.51 N ATOM 207 CA ASN A 14 13.805 -6.937 -5.099 1.00 2.11 C ATOM 208 C ASN A 14 12.415 -6.572 -5.613 1.00 40.21 C ATOM 209 O ASN A 14 11.476 -6.410 -4.833 1.00 72.22 O ATOM 210 CB ASN A 14 14.572 -5.667 -4.725 1.00 71.03 C ATOM 211 CG ASN A 14 15.540 -5.892 -3.579 1.00 13.31 C ATOM 212 OD1 ASN A 14 16.696 -6.257 -3.792 1.00 35.41 O ATOM 213 ND2 ASN A 14 15.071 -5.673 -2.356 1.00 13.12 N ATOM 0 H ASN A 14 15.292 -7.178 -6.557 1.00 2.51 H new ATOM 0 HA ASN A 14 13.692 -7.561 -4.212 1.00 2.11 H new ATOM 0 HB2 ASN A 14 15.121 -5.308 -5.595 1.00 71.03 H new ATOM 0 HB3 ASN A 14 13.863 -4.886 -4.450 1.00 71.03 H new ATOM 0 HD21 ASN A 14 15.676 -5.807 -1.546 1.00 13.12 H new ATOM 0 HD22 ASN A 14 14.105 -5.371 -2.227 1.00 13.12 H new ATOM 220 N ASP A 15 12.293 -6.446 -6.929 1.00 65.41 N ATOM 221 CA ASP A 15 11.018 -6.102 -7.549 1.00 74.11 C ATOM 222 C ASP A 15 10.006 -7.229 -7.368 1.00 3.03 C ATOM 223 O ASP A 15 8.797 -6.994 -7.337 1.00 52.11 O ATOM 224 CB ASP A 15 11.212 -5.808 -9.037 1.00 34.42 C ATOM 225 CG ASP A 15 10.636 -4.466 -9.441 1.00 12.24 C ATOM 226 OD1 ASP A 15 11.107 -3.436 -8.917 1.00 30.12 O ATOM 227 OD2 ASP A 15 9.712 -4.446 -10.282 1.00 11.11 O1- ATOM 0 H ASP A 15 13.061 -6.577 -7.588 1.00 65.41 H new ATOM 0 HA ASP A 15 10.633 -5.208 -7.058 1.00 74.11 H new ATOM 0 HB2 ASP A 15 12.276 -5.829 -9.273 1.00 34.42 H new ATOM 0 HB3 ASP A 15 10.739 -6.595 -9.625 1.00 34.42 H new ATOM 232 N CYS A 16 10.506 -8.455 -7.251 1.00 23.35 N ATOM 233 CA CYS A 16 9.647 -9.619 -7.076 1.00 33.41 C ATOM 234 C CYS A 16 8.851 -9.517 -5.778 1.00 13.44 C ATOM 235 O CYS A 16 9.415 -9.292 -4.706 1.00 13.33 O ATOM 236 CB CYS A 16 10.482 -10.900 -7.076 1.00 65.34 C ATOM 237 SG CYS A 16 11.266 -11.277 -8.676 1.00 62.13 S ATOM 0 H CYS A 16 11.503 -8.667 -7.274 1.00 23.35 H new ATOM 0 HA CYS A 16 8.946 -9.651 -7.910 1.00 33.41 H new ATOM 0 HB2 CYS A 16 11.257 -10.815 -6.315 1.00 65.34 H new ATOM 0 HB3 CYS A 16 9.844 -11.737 -6.790 1.00 65.34 H new ATOM 242 N CYS A 17 7.536 -9.683 -5.882 1.00 51.51 N ATOM 243 CA CYS A 17 6.662 -9.610 -4.717 1.00 14.30 C ATOM 244 C CYS A 17 6.815 -10.852 -3.843 1.00 34.03 C ATOM 245 O CYS A 17 7.323 -10.779 -2.724 1.00 53.55 O ATOM 246 CB CYS A 17 5.205 -9.460 -5.157 1.00 32.13 C ATOM 247 SG CYS A 17 4.056 -9.059 -3.800 1.00 71.00 S ATOM 0 H CYS A 17 7.053 -9.869 -6.761 1.00 51.51 H new ATOM 0 HA CYS A 17 6.950 -8.737 -4.131 1.00 14.30 H new ATOM 0 HB2 CYS A 17 5.144 -8.678 -5.914 1.00 32.13 H new ATOM 0 HB3 CYS A 17 4.882 -10.387 -5.630 1.00 32.13 H new ATOM 252 N LYS A 18 6.372 -11.992 -4.363 1.00 2.41 N ATOM 253 CA LYS A 18 6.459 -13.251 -3.632 1.00 32.05 C ATOM 254 C LYS A 18 6.400 -14.440 -4.587 1.00 15.02 C ATOM 255 O LYS A 18 5.599 -14.457 -5.521 1.00 34.32 O ATOM 256 CB LYS A 18 5.329 -13.350 -2.606 1.00 73.25 C ATOM 257 CG LYS A 18 5.721 -14.085 -1.337 1.00 5.22 C ATOM 258 CD LYS A 18 6.770 -13.320 -0.549 1.00 54.05 C ATOM 259 CE LYS A 18 7.780 -14.258 0.093 1.00 51.15 C ATOM 260 NZ LYS A 18 8.273 -13.734 1.397 1.00 61.42 N1+ ATOM 0 H LYS A 18 5.949 -12.070 -5.288 1.00 2.41 H new ATOM 0 HA LYS A 18 7.416 -13.273 -3.111 1.00 32.05 H new ATOM 0 HB2 LYS A 18 4.997 -12.345 -2.346 1.00 73.25 H new ATOM 0 HB3 LYS A 18 4.479 -13.858 -3.062 1.00 73.25 H new ATOM 0 HG2 LYS A 18 4.838 -14.237 -0.716 1.00 5.22 H new ATOM 0 HG3 LYS A 18 6.105 -15.073 -1.592 1.00 5.22 H new ATOM 0 HD2 LYS A 18 7.287 -12.624 -1.210 1.00 54.05 H new ATOM 0 HD3 LYS A 18 6.283 -12.724 0.223 1.00 54.05 H new ATOM 0 HE2 LYS A 18 7.323 -15.236 0.244 1.00 51.15 H new ATOM 0 HE3 LYS A 18 8.623 -14.401 -0.583 1.00 51.15 H new ATOM 0 HZ1 LYS A 18 8.959 -14.402 1.802 1.00 61.42 H new ATOM 0 HZ2 LYS A 18 8.732 -12.813 1.250 1.00 61.42 H new ATOM 0 HZ3 LYS A 18 7.472 -13.621 2.051 1.00 61.42 H new ATOM 274 N ASP A 19 7.251 -15.430 -4.345 1.00 60.05 N ATOM 275 CA ASP A 19 7.293 -16.624 -5.181 1.00 34.00 C ATOM 276 C ASP A 19 7.748 -16.280 -6.596 1.00 62.31 C ATOM 277 O ASP A 19 7.505 -17.035 -7.538 1.00 74.31 O ATOM 278 CB ASP A 19 5.918 -17.292 -5.222 1.00 44.15 C ATOM 279 CG ASP A 19 5.928 -18.676 -4.602 1.00 0.10 C ATOM 280 OD1 ASP A 19 5.739 -18.777 -3.372 1.00 21.34 O1- ATOM 281 OD2 ASP A 19 6.124 -19.658 -5.349 1.00 31.11 O ATOM 0 H ASP A 19 7.922 -15.430 -3.576 1.00 60.05 H new ATOM 0 HA ASP A 19 8.012 -17.318 -4.746 1.00 34.00 H new ATOM 0 HB2 ASP A 19 5.197 -16.666 -4.695 1.00 44.15 H new ATOM 0 HB3 ASP A 19 5.582 -17.363 -6.257 1.00 44.15 H new ATOM 286 N LEU A 20 8.407 -15.136 -6.738 1.00 15.45 N ATOM 287 CA LEU A 20 8.896 -14.691 -8.038 1.00 3.34 C ATOM 288 C LEU A 20 10.404 -14.467 -8.007 1.00 15.22 C ATOM 289 O LEU A 20 10.981 -14.199 -6.952 1.00 54.12 O ATOM 290 CB LEU A 20 8.187 -13.400 -8.457 1.00 32.33 C ATOM 291 CG LEU A 20 6.912 -13.573 -9.283 1.00 1.30 C ATOM 292 CD1 LEU A 20 6.125 -14.783 -8.803 1.00 64.44 C ATOM 293 CD2 LEU A 20 6.057 -12.316 -9.212 1.00 74.21 C ATOM 0 H LEU A 20 8.615 -14.499 -5.969 1.00 15.45 H new ATOM 0 HA LEU A 20 8.678 -15.472 -8.766 1.00 3.34 H new ATOM 0 HB2 LEU A 20 7.940 -12.836 -7.557 1.00 32.33 H new ATOM 0 HB3 LEU A 20 8.888 -12.794 -9.030 1.00 32.33 H new ATOM 0 HG LEU A 20 7.195 -13.738 -10.323 1.00 1.30 H new ATOM 0 HD11 LEU A 20 5.221 -14.890 -9.402 1.00 64.44 H new ATOM 0 HD12 LEU A 20 6.737 -15.679 -8.906 1.00 64.44 H new ATOM 0 HD13 LEU A 20 5.852 -14.648 -7.756 1.00 64.44 H new ATOM 0 HD21 LEU A 20 5.154 -12.456 -9.805 1.00 74.21 H new ATOM 0 HD22 LEU A 20 5.783 -12.120 -8.175 1.00 74.21 H new ATOM 0 HD23 LEU A 20 6.621 -11.470 -9.604 1.00 74.21 H new ATOM 305 N VAL A 21 11.038 -14.580 -9.170 1.00 12.02 N ATOM 306 CA VAL A 21 12.479 -14.388 -9.276 1.00 44.43 C ATOM 307 C VAL A 21 12.845 -13.681 -10.576 1.00 71.53 C ATOM 308 O VAL A 21 12.433 -14.096 -11.659 1.00 64.04 O ATOM 309 CB VAL A 21 13.232 -15.731 -9.206 1.00 20.32 C ATOM 310 CG1 VAL A 21 13.234 -16.267 -7.782 1.00 31.34 C ATOM 311 CG2 VAL A 21 12.613 -16.737 -10.164 1.00 70.34 C ATOM 0 H VAL A 21 10.576 -14.803 -10.052 1.00 12.02 H new ATOM 0 HA VAL A 21 12.778 -13.768 -8.431 1.00 44.43 H new ATOM 0 HB VAL A 21 14.266 -15.566 -9.507 1.00 20.32 H new ATOM 0 HG11 VAL A 21 13.770 -17.216 -7.751 1.00 31.34 H new ATOM 0 HG12 VAL A 21 13.726 -15.551 -7.124 1.00 31.34 H new ATOM 0 HG13 VAL A 21 12.207 -16.419 -7.449 1.00 31.34 H new ATOM 0 HG21 VAL A 21 13.156 -17.680 -10.102 1.00 70.34 H new ATOM 0 HG22 VAL A 21 11.570 -16.901 -9.895 1.00 70.34 H new ATOM 0 HG23 VAL A 21 12.669 -16.352 -11.182 1.00 70.34 H new ATOM 321 N CYS A 22 13.623 -12.608 -10.462 1.00 50.54 N ATOM 322 CA CYS A 22 14.045 -11.842 -11.627 1.00 71.21 C ATOM 323 C CYS A 22 14.872 -12.705 -12.576 1.00 73.43 C ATOM 324 O CYS A 22 15.981 -13.123 -12.243 1.00 44.52 O ATOM 325 CB CYS A 22 14.857 -10.620 -11.194 1.00 74.43 C ATOM 326 SG CYS A 22 14.878 -9.269 -12.416 1.00 14.40 S ATOM 0 H CYS A 22 13.973 -12.250 -9.573 1.00 50.54 H new ATOM 0 HA CYS A 22 13.151 -11.508 -12.153 1.00 71.21 H new ATOM 0 HB2 CYS A 22 14.451 -10.241 -10.256 1.00 74.43 H new ATOM 0 HB3 CYS A 22 15.883 -10.931 -10.994 1.00 74.43 H new ATOM 331 N SER A 23 14.325 -12.967 -13.758 1.00 64.24 N ATOM 332 CA SER A 23 15.010 -13.783 -14.754 1.00 31.22 C ATOM 333 C SER A 23 15.470 -12.931 -15.932 1.00 73.33 C ATOM 334 O SER A 23 14.654 -12.421 -16.700 1.00 61.23 O ATOM 335 CB SER A 23 14.091 -14.903 -15.248 1.00 40.14 C ATOM 336 OG SER A 23 14.395 -16.131 -14.608 1.00 31.01 O ATOM 0 H SER A 23 13.409 -12.626 -14.050 1.00 64.24 H new ATOM 0 HA SER A 23 15.888 -14.225 -14.283 1.00 31.22 H new ATOM 0 HB2 SER A 23 13.052 -14.636 -15.056 1.00 40.14 H new ATOM 0 HB3 SER A 23 14.197 -15.015 -16.327 1.00 40.14 H new ATOM 0 HG SER A 23 14.185 -16.875 -15.210 1.00 31.01 H new ATOM 342 N SER A 24 16.783 -12.779 -16.069 1.00 1.30 N ATOM 343 CA SER A 24 17.353 -11.985 -17.151 1.00 51.40 C ATOM 344 C SER A 24 17.095 -12.644 -18.502 1.00 24.35 C ATOM 345 O SER A 24 17.264 -12.021 -19.551 1.00 53.40 O ATOM 346 CB SER A 24 18.857 -11.801 -16.939 1.00 44.52 C ATOM 347 OG SER A 24 19.514 -11.520 -18.164 1.00 33.02 O ATOM 0 H SER A 24 17.473 -13.196 -15.444 1.00 1.30 H new ATOM 0 HA SER A 24 16.870 -11.008 -17.145 1.00 51.40 H new ATOM 0 HB2 SER A 24 19.031 -10.988 -16.234 1.00 44.52 H new ATOM 0 HB3 SER A 24 19.278 -12.703 -16.495 1.00 44.52 H new ATOM 0 HG SER A 24 18.848 -11.318 -18.854 1.00 33.02 H new ATOM 353 N ARG A 25 16.685 -13.907 -18.469 1.00 75.21 N ATOM 354 CA ARG A 25 16.404 -14.653 -19.690 1.00 43.25 C ATOM 355 C ARG A 25 15.135 -14.137 -20.362 1.00 61.22 C ATOM 356 O ARG A 25 15.118 -13.878 -21.564 1.00 1.33 O ATOM 357 CB ARG A 25 16.262 -16.144 -19.381 1.00 4.34 C ATOM 358 CG ARG A 25 15.568 -16.930 -20.483 1.00 65.22 C ATOM 359 CD ARG A 25 15.815 -18.423 -20.340 1.00 1.10 C ATOM 360 NE ARG A 25 15.094 -19.196 -21.349 1.00 14.51 N ATOM 361 CZ ARG A 25 15.287 -20.494 -21.557 1.00 61.34 C ATOM 362 NH1 ARG A 25 16.173 -21.161 -20.831 1.00 4.04 N1+ ATOM 363 NH2 ARG A 25 14.592 -21.127 -22.493 1.00 71.15 N ATOM 0 H ARG A 25 16.540 -14.436 -17.609 1.00 75.21 H new ATOM 0 HA ARG A 25 17.240 -14.510 -20.374 1.00 43.25 H new ATOM 0 HB2 ARG A 25 17.252 -16.568 -19.212 1.00 4.34 H new ATOM 0 HB3 ARG A 25 15.702 -16.263 -18.453 1.00 4.34 H new ATOM 0 HG2 ARG A 25 14.496 -16.733 -20.453 1.00 65.22 H new ATOM 0 HG3 ARG A 25 15.927 -16.592 -21.455 1.00 65.22 H new ATOM 0 HD2 ARG A 25 16.883 -18.624 -20.424 1.00 1.10 H new ATOM 0 HD3 ARG A 25 15.507 -18.748 -19.346 1.00 1.10 H new ATOM 0 HE ARG A 25 14.405 -18.713 -21.925 1.00 14.51 H new ATOM 0 HH11 ARG A 25 16.709 -20.678 -20.110 1.00 4.04 H new ATOM 0 HH12 ARG A 25 16.319 -22.157 -20.993 1.00 4.04 H new ATOM 0 HH21 ARG A 25 13.909 -20.617 -23.053 1.00 71.15 H new ATOM 0 HH22 ARG A 25 14.741 -22.123 -22.652 1.00 71.15 H new ATOM 377 N TRP A 26 14.073 -13.993 -19.575 1.00 21.33 N ATOM 378 CA TRP A 26 12.799 -13.509 -20.094 1.00 11.24 C ATOM 379 C TRP A 26 12.679 -11.999 -19.923 1.00 12.14 C ATOM 380 O TRP A 26 11.717 -11.385 -20.385 1.00 65.35 O ATOM 381 CB TRP A 26 11.638 -14.209 -19.386 1.00 62.44 C ATOM 382 CG TRP A 26 11.861 -15.678 -19.188 1.00 50.52 C ATOM 383 CD1 TRP A 26 12.319 -16.293 -18.058 1.00 3.34 C ATOM 384 CD2 TRP A 26 11.640 -16.715 -20.150 1.00 24.03 C ATOM 385 NE1 TRP A 26 12.394 -17.650 -18.259 1.00 52.52 N ATOM 386 CE2 TRP A 26 11.983 -17.935 -19.534 1.00 21.43 C ATOM 387 CE3 TRP A 26 11.183 -16.733 -21.471 1.00 45.11 C ATOM 388 CZ2 TRP A 26 11.883 -19.156 -20.196 1.00 0.31 C ATOM 389 CZ3 TRP A 26 11.086 -17.946 -22.125 1.00 40.20 C ATOM 390 CH2 TRP A 26 11.433 -19.144 -21.488 1.00 42.31 C ATOM 0 H TRP A 26 14.070 -14.204 -18.577 1.00 21.33 H new ATOM 0 HA TRP A 26 12.758 -13.739 -21.159 1.00 11.24 H new ATOM 0 HB2 TRP A 26 11.478 -13.739 -18.416 1.00 62.44 H new ATOM 0 HB3 TRP A 26 10.727 -14.062 -19.966 1.00 62.44 H new ATOM 0 HD1 TRP A 26 12.583 -15.787 -17.141 1.00 3.34 H new ATOM 0 HE1 TRP A 26 12.705 -18.335 -17.570 1.00 52.52 H new ATOM 0 HE3 TRP A 26 10.911 -15.815 -21.971 1.00 45.11 H new ATOM 0 HZ2 TRP A 26 12.151 -20.081 -19.706 1.00 0.31 H new ATOM 0 HZ3 TRP A 26 10.736 -17.971 -23.146 1.00 40.20 H new ATOM 0 HH2 TRP A 26 11.344 -20.076 -22.027 1.00 42.31 H new ATOM 401 N LYS A 27 13.661 -11.404 -19.255 1.00 43.14 N ATOM 402 CA LYS A 27 13.667 -9.965 -19.023 1.00 71.25 C ATOM 403 C LYS A 27 12.574 -9.568 -18.037 1.00 75.02 C ATOM 404 O LYS A 27 12.103 -8.430 -18.042 1.00 43.34 O ATOM 405 CB LYS A 27 13.477 -9.214 -20.343 1.00 41.51 C ATOM 406 CG LYS A 27 14.295 -9.781 -21.489 1.00 33.01 C ATOM 407 CD LYS A 27 15.783 -9.749 -21.181 1.00 24.01 C ATOM 408 CE LYS A 27 16.310 -8.324 -21.116 1.00 21.54 C ATOM 409 NZ LYS A 27 17.758 -8.252 -21.454 1.00 72.21 N1+ ATOM 0 H LYS A 27 14.464 -11.897 -18.864 1.00 43.14 H new ATOM 0 HA LYS A 27 14.632 -9.695 -18.595 1.00 71.25 H new ATOM 0 HB2 LYS A 27 12.422 -9.236 -20.615 1.00 41.51 H new ATOM 0 HB3 LYS A 27 13.747 -8.168 -20.198 1.00 41.51 H new ATOM 0 HG2 LYS A 27 13.985 -10.807 -21.686 1.00 33.01 H new ATOM 0 HG3 LYS A 27 14.098 -9.209 -22.396 1.00 33.01 H new ATOM 0 HD2 LYS A 27 15.970 -10.250 -20.231 1.00 24.01 H new ATOM 0 HD3 LYS A 27 16.326 -10.304 -21.946 1.00 24.01 H new ATOM 0 HE2 LYS A 27 15.745 -7.696 -21.805 1.00 21.54 H new ATOM 0 HE3 LYS A 27 16.150 -7.923 -20.115 1.00 21.54 H new ATOM 0 HZ1 LYS A 27 18.079 -7.264 -21.398 1.00 72.21 H new ATOM 0 HZ2 LYS A 27 18.301 -8.831 -20.782 1.00 72.21 H new ATOM 0 HZ3 LYS A 27 17.908 -8.611 -22.419 1.00 72.21 H new ATOM 423 N TRP A 28 12.174 -10.511 -17.192 1.00 25.15 N ATOM 424 CA TRP A 28 11.136 -10.259 -16.200 1.00 74.44 C ATOM 425 C TRP A 28 11.113 -11.359 -15.144 1.00 44.12 C ATOM 426 O TRP A 28 11.751 -12.400 -15.305 1.00 32.41 O ATOM 427 CB TRP A 28 9.768 -10.155 -16.877 1.00 20.43 C ATOM 428 CG TRP A 28 9.377 -11.396 -17.620 1.00 62.43 C ATOM 429 CD1 TRP A 28 9.289 -12.662 -17.112 1.00 11.34 C ATOM 430 CD2 TRP A 28 9.026 -11.492 -19.004 1.00 52.54 C ATOM 431 NE1 TRP A 28 8.903 -13.537 -18.097 1.00 72.13 N ATOM 432 CE2 TRP A 28 8.735 -12.845 -19.267 1.00 45.42 C ATOM 433 CE3 TRP A 28 8.928 -10.567 -20.047 1.00 64.25 C ATOM 434 CZ2 TRP A 28 8.353 -13.292 -20.529 1.00 13.35 C ATOM 435 CZ3 TRP A 28 8.549 -11.012 -21.299 1.00 13.32 C ATOM 436 CH2 TRP A 28 8.265 -12.364 -21.531 1.00 71.13 C ATOM 0 H TRP A 28 12.553 -11.458 -17.174 1.00 25.15 H new ATOM 0 HA TRP A 28 11.362 -9.313 -15.707 1.00 74.44 H new ATOM 0 HB2 TRP A 28 9.012 -9.939 -16.122 1.00 20.43 H new ATOM 0 HB3 TRP A 28 9.776 -9.313 -17.569 1.00 20.43 H new ATOM 0 HD1 TRP A 28 9.493 -12.934 -16.087 1.00 11.34 H new ATOM 0 HE1 TRP A 28 8.764 -14.540 -17.977 1.00 72.13 H new ATOM 0 HE3 TRP A 28 9.145 -9.523 -19.877 1.00 64.25 H new ATOM 0 HZ2 TRP A 28 8.134 -14.334 -20.711 1.00 13.35 H new ATOM 0 HZ3 TRP A 28 8.470 -10.306 -22.112 1.00 13.32 H new ATOM 0 HH2 TRP A 28 7.971 -12.680 -22.521 1.00 71.13 H new ATOM 447 N CYS A 29 10.374 -11.122 -14.065 1.00 34.14 N ATOM 448 CA CYS A 29 10.267 -12.093 -12.983 1.00 4.32 C ATOM 449 C CYS A 29 9.467 -13.315 -13.426 1.00 65.42 C ATOM 450 O CYS A 29 8.438 -13.190 -14.088 1.00 54.55 O ATOM 451 CB CYS A 29 9.608 -11.454 -11.759 1.00 2.32 C ATOM 452 SG CYS A 29 10.787 -10.811 -10.530 1.00 13.01 S ATOM 0 H CYS A 29 9.840 -10.265 -13.917 1.00 34.14 H new ATOM 0 HA CYS A 29 11.274 -12.416 -12.718 1.00 4.32 H new ATOM 0 HB2 CYS A 29 8.965 -10.639 -12.090 1.00 2.32 H new ATOM 0 HB3 CYS A 29 8.966 -12.192 -11.279 1.00 2.32 H new ATOM 457 N VAL A 30 9.950 -14.497 -13.054 1.00 54.32 N ATOM 458 CA VAL A 30 9.281 -15.742 -13.411 1.00 70.23 C ATOM 459 C VAL A 30 8.986 -16.582 -12.173 1.00 25.44 C ATOM 460 O VAL A 30 9.668 -16.465 -11.153 1.00 2.32 O ATOM 461 CB VAL A 30 10.127 -16.573 -14.393 1.00 41.32 C ATOM 462 CG1 VAL A 30 10.109 -15.946 -15.778 1.00 55.45 C ATOM 463 CG2 VAL A 30 11.553 -16.713 -13.880 1.00 33.45 C ATOM 0 H VAL A 30 10.802 -14.618 -12.506 1.00 54.32 H new ATOM 0 HA VAL A 30 8.342 -15.470 -13.894 1.00 70.23 H new ATOM 0 HB VAL A 30 9.692 -17.570 -14.467 1.00 41.32 H new ATOM 0 HG11 VAL A 30 10.712 -16.548 -16.458 1.00 55.45 H new ATOM 0 HG12 VAL A 30 9.083 -15.903 -16.145 1.00 55.45 H new ATOM 0 HG13 VAL A 30 10.518 -14.937 -15.726 1.00 55.45 H new ATOM 0 HG21 VAL A 30 12.137 -17.303 -14.586 1.00 33.45 H new ATOM 0 HG22 VAL A 30 12.001 -15.725 -13.775 1.00 33.45 H new ATOM 0 HG23 VAL A 30 11.544 -17.212 -12.911 1.00 33.45 H new ATOM 473 N LEU A 31 7.968 -17.430 -12.268 1.00 4.15 N ATOM 474 CA LEU A 31 7.584 -18.292 -11.156 1.00 75.23 C ATOM 475 C LEU A 31 8.766 -19.131 -10.684 1.00 50.02 C ATOM 476 O LEU A 31 9.261 -19.989 -11.414 1.00 22.54 O ATOM 477 CB LEU A 31 6.427 -19.205 -11.569 1.00 61.45 C ATOM 478 CG LEU A 31 5.045 -18.818 -11.042 1.00 2.24 C ATOM 479 CD1 LEU A 31 5.013 -18.894 -9.523 1.00 35.22 C ATOM 480 CD2 LEU A 31 4.666 -17.422 -11.515 1.00 41.33 C ATOM 0 H LEU A 31 7.394 -17.539 -13.104 1.00 4.15 H new ATOM 0 HA LEU A 31 7.261 -17.657 -10.331 1.00 75.23 H new ATOM 0 HB2 LEU A 31 6.384 -19.233 -12.658 1.00 61.45 H new ATOM 0 HB3 LEU A 31 6.652 -20.217 -11.233 1.00 61.45 H new ATOM 0 HG LEU A 31 4.315 -19.525 -11.437 1.00 2.24 H new ATOM 0 HD11 LEU A 31 4.022 -18.615 -9.166 1.00 35.22 H new ATOM 0 HD12 LEU A 31 5.241 -19.911 -9.205 1.00 35.22 H new ATOM 0 HD13 LEU A 31 5.754 -18.210 -9.109 1.00 35.22 H new ATOM 0 HD21 LEU A 31 3.679 -17.163 -11.131 1.00 41.33 H new ATOM 0 HD22 LEU A 31 5.398 -16.702 -11.149 1.00 41.33 H new ATOM 0 HD23 LEU A 31 4.648 -17.399 -12.605 1.00 41.33 H new ATOM 492 N ALA A 32 9.211 -18.879 -9.457 1.00 4.33 N ATOM 493 CA ALA A 32 10.332 -19.615 -8.886 1.00 15.15 C ATOM 494 C ALA A 32 10.039 -21.111 -8.836 1.00 55.54 C ATOM 495 O ALA A 32 8.887 -21.523 -8.700 1.00 73.11 O ATOM 496 CB ALA A 32 10.651 -19.091 -7.493 1.00 71.52 C ATOM 0 H ALA A 32 8.812 -18.171 -8.840 1.00 4.33 H new ATOM 0 HA ALA A 32 11.200 -19.463 -9.528 1.00 15.15 H new ATOM 0 HB1 ALA A 32 11.490 -19.649 -7.078 1.00 71.52 H new ATOM 0 HB2 ALA A 32 10.912 -18.034 -7.553 1.00 71.52 H new ATOM 0 HB3 ALA A 32 9.780 -19.214 -6.850 1.00 71.52 H new ATOM 502 N SER A 33 11.089 -21.919 -8.948 1.00 5.52 N ATOM 503 CA SER A 33 10.944 -23.369 -8.921 1.00 3.12 C ATOM 504 C SER A 33 11.067 -23.901 -7.496 1.00 20.44 C ATOM 505 O SER A 33 11.599 -23.240 -6.603 1.00 14.20 O ATOM 506 CB SER A 33 11.996 -24.026 -9.815 1.00 12.34 C ATOM 507 OG SER A 33 13.174 -23.240 -9.878 1.00 42.23 O ATOM 0 H SER A 33 12.049 -21.593 -9.058 1.00 5.52 H new ATOM 0 HA SER A 33 9.952 -23.616 -9.299 1.00 3.12 H new ATOM 0 HB2 SER A 33 12.237 -25.017 -9.431 1.00 12.34 H new ATOM 0 HB3 SER A 33 11.592 -24.162 -10.818 1.00 12.34 H new ATOM 0 HG SER A 33 13.832 -23.682 -10.454 1.00 42.23 H new