USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 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=-0.0518) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0227) USER MOD Single : A 11 LYS NZ :NH3+ -124:sc= -0.531 (180deg=-2.14!) USER MOD Single : A 12 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.8!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0184 USER MOD Single : A 14 ASN : amide:sc= -0.281 K(o=-0.28,f=-2.8!) USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= -0.0847 (180deg=-0.434) USER MOD Single : A 23 SER OG : rot -150:sc= -0.138 USER MOD Single : A 24 SER OG : rot -39:sc= 0.0125 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 2.235 -1.351 -3.259 1.00 41.25 N ATOM 13 CA GLU A 2 2.114 -2.505 -4.141 1.00 73.01 C ATOM 14 C GLU A 2 3.475 -3.151 -4.382 1.00 11.12 C ATOM 15 O GLU A 2 4.511 -2.601 -4.006 1.00 60.40 O ATOM 16 CB GLU A 2 1.489 -2.093 -5.474 1.00 23.35 C ATOM 17 CG GLU A 2 0.448 -3.072 -5.988 1.00 11.21 C ATOM 18 CD GLU A 2 -0.668 -3.314 -4.990 1.00 4.33 C ATOM 19 OE1 GLU A 2 -1.186 -2.326 -4.429 1.00 33.02 O ATOM 20 OE2 GLU A 2 -1.022 -4.491 -4.770 1.00 41.33 O1- ATOM 0 HA GLU A 2 1.466 -3.235 -3.655 1.00 73.01 H new ATOM 0 HB2 GLU A 2 1.028 -1.112 -5.361 1.00 23.35 H new ATOM 0 HB3 GLU A 2 2.278 -1.991 -6.219 1.00 23.35 H new ATOM 0 HG2 GLU A 2 0.023 -2.691 -6.917 1.00 11.21 H new ATOM 0 HG3 GLU A 2 0.931 -4.020 -6.224 1.00 11.21 H new ATOM 27 N CYS A 3 3.465 -4.322 -5.010 1.00 42.14 N ATOM 28 CA CYS A 3 4.698 -5.045 -5.302 1.00 42.15 C ATOM 29 C CYS A 3 4.744 -5.472 -6.767 1.00 30.34 C ATOM 30 O CYS A 3 3.849 -5.150 -7.547 1.00 64.22 O ATOM 31 CB CYS A 3 4.819 -6.273 -4.397 1.00 34.30 C ATOM 32 SG CYS A 3 3.299 -7.271 -4.289 1.00 72.02 S ATOM 0 H CYS A 3 2.616 -4.791 -5.327 1.00 42.14 H new ATOM 0 HA CYS A 3 5.537 -4.376 -5.110 1.00 42.15 H new ATOM 0 HB2 CYS A 3 5.629 -6.903 -4.764 1.00 34.30 H new ATOM 0 HB3 CYS A 3 5.098 -5.946 -3.395 1.00 34.30 H new ATOM 37 N GLY A 4 5.795 -6.199 -7.132 1.00 4.44 N ATOM 38 CA GLY A 4 5.940 -6.659 -8.500 1.00 13.42 C ATOM 39 C GLY A 4 4.851 -7.634 -8.903 1.00 43.02 C ATOM 40 O GLY A 4 3.758 -7.625 -8.337 1.00 51.20 O ATOM 0 H GLY A 4 6.549 -6.478 -6.504 1.00 4.44 H new ATOM 0 HA2 GLY A 4 5.922 -5.801 -9.172 1.00 13.42 H new ATOM 0 HA3 GLY A 4 6.913 -7.136 -8.618 1.00 13.42 H new ATOM 44 N LYS A 5 5.149 -8.479 -9.883 1.00 14.14 N ATOM 45 CA LYS A 5 4.189 -9.465 -10.363 1.00 71.53 C ATOM 46 C LYS A 5 4.852 -10.451 -11.320 1.00 3.13 C ATOM 47 O LYS A 5 6.007 -10.273 -11.707 1.00 70.30 O ATOM 48 CB LYS A 5 3.018 -8.771 -11.060 1.00 45.22 C ATOM 49 CG LYS A 5 1.657 -9.205 -10.542 1.00 15.10 C ATOM 50 CD LYS A 5 0.587 -9.082 -11.615 1.00 72.00 C ATOM 51 CE LYS A 5 -0.441 -8.019 -11.256 1.00 3.34 C ATOM 52 NZ LYS A 5 -1.490 -7.888 -12.304 1.00 33.12 N1+ ATOM 0 H LYS A 5 6.050 -8.501 -10.361 1.00 14.14 H new ATOM 0 HA LYS A 5 3.815 -10.018 -9.502 1.00 71.53 H new ATOM 0 HB2 LYS A 5 3.118 -7.693 -10.934 1.00 45.22 H new ATOM 0 HB3 LYS A 5 3.072 -8.973 -12.130 1.00 45.22 H new ATOM 0 HG2 LYS A 5 1.710 -10.237 -10.197 1.00 15.10 H new ATOM 0 HG3 LYS A 5 1.383 -8.595 -9.681 1.00 15.10 H new ATOM 0 HD2 LYS A 5 1.053 -8.832 -12.568 1.00 72.00 H new ATOM 0 HD3 LYS A 5 0.089 -10.043 -11.746 1.00 72.00 H new ATOM 0 HE2 LYS A 5 -0.908 -8.272 -10.304 1.00 3.34 H new ATOM 0 HE3 LYS A 5 0.060 -7.060 -11.121 1.00 3.34 H new ATOM 0 HZ1 LYS A 5 -2.092 -7.067 -12.092 1.00 33.12 H new ATOM 0 HZ2 LYS A 5 -1.039 -7.756 -13.232 1.00 33.12 H new ATOM 0 HZ3 LYS A 5 -2.073 -8.749 -12.321 1.00 33.12 H new ATOM 66 N PHE A 6 4.114 -11.488 -11.699 1.00 1.44 N ATOM 67 CA PHE A 6 4.630 -12.501 -12.612 1.00 43.32 C ATOM 68 C PHE A 6 4.684 -11.970 -14.041 1.00 62.05 C ATOM 69 O PHE A 6 3.805 -11.223 -14.470 1.00 70.24 O ATOM 70 CB PHE A 6 3.760 -13.759 -12.557 1.00 24.12 C ATOM 71 CG PHE A 6 4.105 -14.772 -13.611 1.00 13.53 C ATOM 72 CD1 PHE A 6 5.404 -15.235 -13.749 1.00 75.24 C ATOM 73 CD2 PHE A 6 3.130 -15.262 -14.464 1.00 30.22 C ATOM 74 CE1 PHE A 6 5.724 -16.168 -14.717 1.00 25.35 C ATOM 75 CE2 PHE A 6 3.443 -16.196 -15.435 1.00 72.54 C ATOM 76 CZ PHE A 6 4.742 -16.648 -15.562 1.00 32.12 C ATOM 0 H PHE A 6 3.156 -11.649 -11.388 1.00 1.44 H new ATOM 0 HA PHE A 6 5.643 -12.753 -12.298 1.00 43.32 H new ATOM 0 HB2 PHE A 6 3.862 -14.219 -11.574 1.00 24.12 H new ATOM 0 HB3 PHE A 6 2.714 -13.473 -12.668 1.00 24.12 H new ATOM 0 HD1 PHE A 6 6.176 -14.862 -13.092 1.00 75.24 H new ATOM 0 HD2 PHE A 6 2.113 -14.911 -14.370 1.00 30.22 H new ATOM 0 HE1 PHE A 6 6.740 -16.521 -14.813 1.00 25.35 H new ATOM 0 HE2 PHE A 6 2.673 -16.571 -16.093 1.00 72.54 H new ATOM 0 HZ PHE A 6 4.990 -17.376 -16.321 1.00 32.12 H new ATOM 86 N MET A 7 5.723 -12.359 -14.773 1.00 43.35 N ATOM 87 CA MET A 7 5.891 -11.922 -16.154 1.00 21.13 C ATOM 88 C MET A 7 6.042 -10.405 -16.230 1.00 62.32 C ATOM 89 O MET A 7 5.814 -9.802 -17.279 1.00 44.50 O ATOM 90 CB MET A 7 4.700 -12.372 -17.003 1.00 61.22 C ATOM 91 CG MET A 7 4.966 -13.636 -17.803 1.00 50.33 C ATOM 92 SD MET A 7 3.715 -13.936 -19.065 1.00 74.33 S ATOM 93 CE MET A 7 4.595 -15.047 -20.159 1.00 44.25 C ATOM 0 H MET A 7 6.461 -12.976 -14.433 1.00 43.35 H new ATOM 0 HA MET A 7 6.800 -12.379 -16.546 1.00 21.13 H new ATOM 0 HB2 MET A 7 3.842 -12.538 -16.351 1.00 61.22 H new ATOM 0 HB3 MET A 7 4.429 -11.569 -17.688 1.00 61.22 H new ATOM 0 HG2 MET A 7 5.944 -13.562 -18.278 1.00 50.33 H new ATOM 0 HG3 MET A 7 5.004 -14.489 -17.125 1.00 50.33 H new ATOM 0 HE1 MET A 7 3.950 -15.324 -20.993 1.00 44.25 H new ATOM 0 HE2 MET A 7 5.488 -14.551 -20.540 1.00 44.25 H new ATOM 0 HE3 MET A 7 4.884 -15.944 -19.611 1.00 44.25 H new ATOM 103 N TRP A 8 6.425 -9.797 -15.113 1.00 34.43 N ATOM 104 CA TRP A 8 6.606 -8.351 -15.054 1.00 22.41 C ATOM 105 C TRP A 8 8.085 -7.988 -15.019 1.00 34.33 C ATOM 106 O TRP A 8 8.846 -8.517 -14.208 1.00 51.25 O ATOM 107 CB TRP A 8 5.898 -7.779 -13.825 1.00 44.33 C ATOM 108 CG TRP A 8 4.419 -7.619 -14.011 1.00 72.12 C ATOM 109 CD1 TRP A 8 3.612 -8.357 -14.830 1.00 44.44 C ATOM 110 CD2 TRP A 8 3.573 -6.661 -13.369 1.00 51.33 C ATOM 111 NE1 TRP A 8 2.314 -7.915 -14.733 1.00 14.23 N ATOM 112 CE2 TRP A 8 2.264 -6.875 -13.843 1.00 53.53 C ATOM 113 CE3 TRP A 8 3.792 -5.643 -12.436 1.00 73.15 C ATOM 114 CZ2 TRP A 8 1.182 -6.109 -13.416 1.00 54.31 C ATOM 115 CZ3 TRP A 8 2.718 -4.883 -12.014 1.00 13.31 C ATOM 116 CH2 TRP A 8 1.426 -5.120 -12.503 1.00 23.11 C ATOM 0 H TRP A 8 6.616 -10.282 -14.236 1.00 34.43 H new ATOM 0 HA TRP A 8 6.167 -7.918 -15.953 1.00 22.41 H new ATOM 0 HB2 TRP A 8 6.081 -8.433 -12.972 1.00 44.33 H new ATOM 0 HB3 TRP A 8 6.333 -6.810 -13.582 1.00 44.33 H new ATOM 0 HD1 TRP A 8 3.945 -9.168 -15.461 1.00 44.44 H new ATOM 0 HE1 TRP A 8 1.517 -8.299 -15.241 1.00 14.23 H new ATOM 0 HE3 TRP A 8 4.783 -5.454 -12.052 1.00 73.15 H new ATOM 0 HZ2 TRP A 8 0.186 -6.289 -13.792 1.00 54.31 H new ATOM 0 HZ3 TRP A 8 2.877 -4.093 -11.295 1.00 13.31 H new ATOM 0 HH2 TRP A 8 0.607 -4.510 -12.152 1.00 23.11 H new ATOM 127 N LYS A 9 8.489 -7.082 -15.902 1.00 21.41 N ATOM 128 CA LYS A 9 9.879 -6.646 -15.972 1.00 71.24 C ATOM 129 C LYS A 9 10.391 -6.239 -14.594 1.00 45.12 C ATOM 130 O LYS A 9 9.626 -5.779 -13.747 1.00 22.42 O ATOM 131 CB LYS A 9 10.019 -5.475 -16.947 1.00 71.41 C ATOM 132 CG LYS A 9 9.945 -5.886 -18.407 1.00 42.53 C ATOM 133 CD LYS A 9 8.510 -5.903 -18.909 1.00 21.25 C ATOM 134 CE LYS A 9 8.451 -6.011 -20.424 1.00 65.14 C ATOM 135 NZ LYS A 9 8.782 -4.718 -21.086 1.00 63.20 N1+ ATOM 0 H LYS A 9 7.873 -6.634 -16.580 1.00 21.41 H new ATOM 0 HA LYS A 9 10.479 -7.482 -16.330 1.00 71.24 H new ATOM 0 HB2 LYS A 9 9.233 -4.748 -16.743 1.00 71.41 H new ATOM 0 HB3 LYS A 9 10.971 -4.975 -16.767 1.00 71.41 H new ATOM 0 HG2 LYS A 9 10.535 -5.196 -19.011 1.00 42.53 H new ATOM 0 HG3 LYS A 9 10.387 -6.875 -18.531 1.00 42.53 H new ATOM 0 HD2 LYS A 9 7.977 -6.742 -18.462 1.00 21.25 H new ATOM 0 HD3 LYS A 9 8.000 -4.995 -18.588 1.00 21.25 H new ATOM 0 HE2 LYS A 9 9.147 -6.780 -20.761 1.00 65.14 H new ATOM 0 HE3 LYS A 9 7.453 -6.329 -20.727 1.00 65.14 H new ATOM 0 HZ1 LYS A 9 8.616 -4.800 -22.109 1.00 63.20 H new ATOM 0 HZ2 LYS A 9 8.180 -3.965 -20.697 1.00 63.20 H new ATOM 0 HZ3 LYS A 9 9.781 -4.486 -20.915 1.00 63.20 H new ATOM 149 N CYS A 10 11.691 -6.411 -14.377 1.00 44.41 N ATOM 150 CA CYS A 10 12.306 -6.061 -13.102 1.00 52.21 C ATOM 151 C CYS A 10 13.804 -5.821 -13.268 1.00 12.32 C ATOM 152 O CYS A 10 14.473 -6.514 -14.036 1.00 13.12 O ATOM 153 CB CYS A 10 12.067 -7.170 -12.075 1.00 5.43 C ATOM 154 SG CYS A 10 12.962 -8.715 -12.428 1.00 71.00 S ATOM 0 H CYS A 10 12.339 -6.791 -15.068 1.00 44.41 H new ATOM 0 HA CYS A 10 11.845 -5.140 -12.746 1.00 52.21 H new ATOM 0 HB2 CYS A 10 12.363 -6.808 -11.090 1.00 5.43 H new ATOM 0 HB3 CYS A 10 10.999 -7.384 -12.029 1.00 5.43 H new ATOM 159 N LYS A 11 14.324 -4.837 -12.544 1.00 64.42 N ATOM 160 CA LYS A 11 15.742 -4.505 -12.609 1.00 41.35 C ATOM 161 C LYS A 11 16.541 -5.334 -11.607 1.00 30.14 C ATOM 162 O LYS A 11 17.769 -5.376 -11.663 1.00 31.31 O ATOM 163 CB LYS A 11 15.952 -3.014 -12.335 1.00 1.10 C ATOM 164 CG LYS A 11 15.400 -2.558 -10.995 1.00 23.24 C ATOM 165 CD LYS A 11 15.694 -1.089 -10.743 1.00 22.43 C ATOM 166 CE LYS A 11 14.978 -0.197 -11.745 1.00 23.11 C ATOM 167 NZ LYS A 11 15.795 0.029 -12.969 1.00 11.12 N1+ ATOM 0 H LYS A 11 13.784 -4.254 -11.904 1.00 64.42 H new ATOM 0 HA LYS A 11 16.098 -4.737 -13.613 1.00 41.35 H new ATOM 0 HB2 LYS A 11 17.019 -2.793 -12.373 1.00 1.10 H new ATOM 0 HB3 LYS A 11 15.478 -2.437 -13.129 1.00 1.10 H new ATOM 0 HG2 LYS A 11 14.323 -2.724 -10.968 1.00 23.24 H new ATOM 0 HG3 LYS A 11 15.836 -3.159 -10.197 1.00 23.24 H new ATOM 0 HD2 LYS A 11 15.385 -0.823 -9.732 1.00 22.43 H new ATOM 0 HD3 LYS A 11 16.769 -0.916 -10.804 1.00 22.43 H new ATOM 0 HE2 LYS A 11 14.027 -0.652 -12.022 1.00 23.11 H new ATOM 0 HE3 LYS A 11 14.749 0.761 -11.279 1.00 23.11 H new ATOM 0 HZ1 LYS A 11 15.921 1.050 -13.118 1.00 11.12 H new ATOM 0 HZ2 LYS A 11 16.725 -0.422 -12.854 1.00 11.12 H new ATOM 0 HZ3 LYS A 11 15.310 -0.384 -13.791 1.00 11.12 H new ATOM 181 N ASN A 12 15.835 -5.992 -10.695 1.00 51.45 N ATOM 182 CA ASN A 12 16.478 -6.820 -9.681 1.00 3.12 C ATOM 183 C ASN A 12 15.480 -7.790 -9.057 1.00 14.41 C ATOM 184 O ASN A 12 14.303 -7.802 -9.416 1.00 45.02 O ATOM 185 CB ASN A 12 17.102 -5.942 -8.595 1.00 2.42 C ATOM 186 CG ASN A 12 16.173 -4.830 -8.148 1.00 32.43 C ATOM 187 OD1 ASN A 12 14.963 -5.027 -8.026 1.00 31.00 O ATOM 188 ND2 ASN A 12 16.736 -3.653 -7.899 1.00 73.25 N ATOM 0 H ASN A 12 14.817 -5.968 -10.637 1.00 51.45 H new ATOM 0 HA ASN A 12 17.264 -7.399 -10.166 1.00 3.12 H new ATOM 0 HB2 ASN A 12 17.363 -6.561 -7.737 1.00 2.42 H new ATOM 0 HB3 ASN A 12 18.029 -5.509 -8.970 1.00 2.42 H new ATOM 0 HD21 ASN A 12 16.162 -2.867 -7.593 1.00 73.25 H new ATOM 0 HD22 ASN A 12 17.743 -3.535 -8.013 1.00 73.25 H new ATOM 195 N SER A 13 15.958 -8.602 -8.120 1.00 15.42 N ATOM 196 CA SER A 13 15.110 -9.578 -7.446 1.00 2.01 C ATOM 197 C SER A 13 14.251 -8.906 -6.379 1.00 64.12 C ATOM 198 O SER A 13 13.350 -9.522 -5.813 1.00 55.22 O ATOM 199 CB SER A 13 15.963 -10.677 -6.813 1.00 4.24 C ATOM 200 OG SER A 13 17.198 -10.821 -7.493 1.00 14.12 O ATOM 0 H SER A 13 16.930 -8.603 -7.810 1.00 15.42 H new ATOM 0 HA SER A 13 14.451 -10.025 -8.190 1.00 2.01 H new ATOM 0 HB2 SER A 13 16.147 -10.440 -5.765 1.00 4.24 H new ATOM 0 HB3 SER A 13 15.420 -11.622 -6.836 1.00 4.24 H new ATOM 0 HG SER A 13 17.725 -11.529 -7.067 1.00 14.12 H new ATOM 206 N ASN A 14 14.539 -7.636 -6.109 1.00 2.51 N ATOM 207 CA ASN A 14 13.795 -6.880 -5.109 1.00 2.11 C ATOM 208 C ASN A 14 12.401 -6.529 -5.619 1.00 40.21 C ATOM 209 O ASN A 14 11.464 -6.367 -4.836 1.00 72.22 O ATOM 210 CB ASN A 14 14.551 -5.602 -4.740 1.00 71.03 C ATOM 211 CG ASN A 14 15.878 -5.890 -4.065 1.00 13.31 C ATOM 212 OD1 ASN A 14 16.568 -6.849 -4.411 1.00 35.41 O ATOM 213 ND2 ASN A 14 16.241 -5.059 -3.096 1.00 13.12 N ATOM 0 H ASN A 14 15.282 -7.110 -6.569 1.00 2.51 H new ATOM 0 HA ASN A 14 13.692 -7.503 -4.221 1.00 2.11 H new ATOM 0 HB2 ASN A 14 14.725 -5.013 -5.641 1.00 71.03 H new ATOM 0 HB3 ASN A 14 13.933 -4.996 -4.077 1.00 71.03 H new ATOM 0 HD21 ASN A 14 17.124 -5.202 -2.605 1.00 13.12 H new ATOM 0 HD22 ASN A 14 15.637 -4.277 -2.842 1.00 13.12 H new ATOM 220 N ASP A 15 12.269 -6.415 -6.937 1.00 65.41 N ATOM 221 CA ASP A 15 10.989 -6.086 -7.552 1.00 74.11 C ATOM 222 C ASP A 15 9.985 -7.218 -7.356 1.00 3.03 C ATOM 223 O ASP A 15 8.776 -6.989 -7.306 1.00 52.11 O ATOM 224 CB ASP A 15 11.174 -5.803 -9.044 1.00 34.42 C ATOM 225 CG ASP A 15 10.158 -4.811 -9.575 1.00 12.24 C ATOM 226 OD1 ASP A 15 9.059 -5.246 -9.978 1.00 11.11 O1- ATOM 227 OD2 ASP A 15 10.464 -3.601 -9.588 1.00 30.12 O ATOM 0 H ASP A 15 13.034 -6.546 -7.599 1.00 65.41 H new ATOM 0 HA ASP A 15 10.599 -5.191 -7.066 1.00 74.11 H new ATOM 0 HB2 ASP A 15 12.179 -5.417 -9.216 1.00 34.42 H new ATOM 0 HB3 ASP A 15 11.092 -6.736 -9.601 1.00 34.42 H new ATOM 232 N CYS A 16 10.494 -8.441 -7.249 1.00 23.35 N ATOM 233 CA CYS A 16 9.642 -9.610 -7.060 1.00 33.41 C ATOM 234 C CYS A 16 8.852 -9.503 -5.760 1.00 13.44 C ATOM 235 O CYS A 16 9.420 -9.275 -4.691 1.00 13.33 O ATOM 236 CB CYS A 16 10.487 -10.885 -7.052 1.00 65.34 C ATOM 237 SG CYS A 16 11.271 -11.268 -8.652 1.00 62.13 S ATOM 0 H CYS A 16 11.492 -8.649 -7.290 1.00 23.35 H new ATOM 0 HA CYS A 16 8.937 -9.653 -7.890 1.00 33.41 H new ATOM 0 HB2 CYS A 16 11.263 -10.789 -6.293 1.00 65.34 H new ATOM 0 HB3 CYS A 16 9.856 -11.724 -6.758 1.00 65.34 H new ATOM 242 N CYS A 17 7.536 -9.669 -5.858 1.00 51.51 N ATOM 243 CA CYS A 17 6.666 -9.590 -4.691 1.00 14.30 C ATOM 244 C CYS A 17 6.823 -10.828 -3.812 1.00 34.03 C ATOM 245 O CYS A 17 7.314 -10.746 -2.685 1.00 53.55 O ATOM 246 CB CYS A 17 5.207 -9.443 -5.126 1.00 32.13 C ATOM 247 SG CYS A 17 4.066 -9.020 -3.771 1.00 71.00 S ATOM 0 H CYS A 17 7.050 -9.859 -6.734 1.00 51.51 H new ATOM 0 HA CYS A 17 6.956 -8.714 -4.111 1.00 14.30 H new ATOM 0 HB2 CYS A 17 5.144 -8.672 -5.894 1.00 32.13 H new ATOM 0 HB3 CYS A 17 4.880 -10.376 -5.584 1.00 32.13 H new ATOM 252 N LYS A 18 6.403 -11.975 -4.334 1.00 2.41 N ATOM 253 CA LYS A 18 6.497 -13.231 -3.600 1.00 32.05 C ATOM 254 C LYS A 18 6.438 -14.423 -4.549 1.00 15.02 C ATOM 255 O LYS A 18 5.637 -14.444 -5.484 1.00 34.32 O ATOM 256 CB LYS A 18 5.369 -13.329 -2.569 1.00 73.25 C ATOM 257 CG LYS A 18 5.775 -14.038 -1.289 1.00 5.22 C ATOM 258 CD LYS A 18 6.743 -13.200 -0.471 1.00 54.05 C ATOM 259 CE LYS A 18 6.010 -12.331 0.540 1.00 51.15 C ATOM 260 NZ LYS A 18 5.364 -13.145 1.606 1.00 61.42 N1+ ATOM 0 H LYS A 18 5.994 -12.061 -5.264 1.00 2.41 H new ATOM 0 HA LYS A 18 7.456 -13.249 -3.083 1.00 32.05 H new ATOM 0 HB2 LYS A 18 5.024 -12.325 -2.324 1.00 73.25 H new ATOM 0 HB3 LYS A 18 4.526 -13.856 -3.015 1.00 73.25 H new ATOM 0 HG2 LYS A 18 4.887 -14.254 -0.695 1.00 5.22 H new ATOM 0 HG3 LYS A 18 6.237 -14.995 -1.533 1.00 5.22 H new ATOM 0 HD2 LYS A 18 7.443 -13.854 0.049 1.00 54.05 H new ATOM 0 HD3 LYS A 18 7.332 -12.568 -1.136 1.00 54.05 H new ATOM 0 HE2 LYS A 18 6.712 -11.631 0.993 1.00 51.15 H new ATOM 0 HE3 LYS A 18 5.253 -11.737 0.027 1.00 51.15 H new ATOM 0 HZ1 LYS A 18 5.252 -12.568 2.464 1.00 61.42 H new ATOM 0 HZ2 LYS A 18 4.430 -13.466 1.280 1.00 61.42 H new ATOM 0 HZ3 LYS A 18 5.958 -13.971 1.820 1.00 61.42 H new ATOM 274 N ASP A 19 7.289 -15.413 -4.303 1.00 60.05 N ATOM 275 CA ASP A 19 7.331 -16.609 -5.136 1.00 34.00 C ATOM 276 C ASP A 19 7.784 -16.270 -6.552 1.00 62.31 C ATOM 277 O ASP A 19 7.544 -17.032 -7.491 1.00 74.31 O ATOM 278 CB ASP A 19 5.957 -17.280 -5.172 1.00 44.15 C ATOM 279 CG ASP A 19 5.962 -18.646 -4.515 1.00 0.10 C ATOM 280 OD1 ASP A 19 6.082 -18.708 -3.274 1.00 21.34 O1- ATOM 281 OD2 ASP A 19 5.844 -19.655 -5.243 1.00 31.11 O ATOM 0 H ASP A 19 7.959 -15.411 -3.534 1.00 60.05 H new ATOM 0 HA ASP A 19 8.052 -17.300 -4.700 1.00 34.00 H new ATOM 0 HB2 ASP A 19 5.231 -16.641 -4.670 1.00 44.15 H new ATOM 0 HB3 ASP A 19 5.632 -17.379 -6.208 1.00 44.15 H new ATOM 286 N LEU A 20 8.437 -15.124 -6.701 1.00 15.45 N ATOM 287 CA LEU A 20 8.923 -14.683 -8.003 1.00 3.34 C ATOM 288 C LEU A 20 10.431 -14.453 -7.973 1.00 15.22 C ATOM 289 O LEU A 20 11.007 -14.178 -6.921 1.00 54.12 O ATOM 290 CB LEU A 20 8.209 -13.398 -8.427 1.00 32.33 C ATOM 291 CG LEU A 20 6.933 -13.580 -9.252 1.00 1.30 C ATOM 292 CD1 LEU A 20 6.153 -14.791 -8.768 1.00 64.44 C ATOM 293 CD2 LEU A 20 6.073 -12.327 -9.186 1.00 74.21 C ATOM 0 H LEU A 20 8.643 -14.482 -5.935 1.00 15.45 H new ATOM 0 HA LEU A 20 8.708 -15.468 -8.728 1.00 3.34 H new ATOM 0 HB2 LEU A 20 7.960 -12.831 -7.530 1.00 32.33 H new ATOM 0 HB3 LEU A 20 8.907 -12.791 -9.004 1.00 32.33 H new ATOM 0 HG LEU A 20 7.215 -13.748 -10.291 1.00 1.30 H new ATOM 0 HD11 LEU A 20 5.249 -14.904 -9.366 1.00 64.44 H new ATOM 0 HD12 LEU A 20 6.769 -15.685 -8.868 1.00 64.44 H new ATOM 0 HD13 LEU A 20 5.881 -14.654 -7.722 1.00 64.44 H new ATOM 0 HD21 LEU A 20 5.170 -12.474 -9.778 1.00 74.21 H new ATOM 0 HD22 LEU A 20 5.799 -12.128 -8.150 1.00 74.21 H new ATOM 0 HD23 LEU A 20 6.633 -11.480 -9.583 1.00 74.21 H new ATOM 305 N VAL A 21 11.064 -14.566 -9.137 1.00 12.02 N ATOM 306 CA VAL A 21 12.505 -14.368 -9.245 1.00 44.43 C ATOM 307 C VAL A 21 12.866 -13.665 -10.550 1.00 71.53 C ATOM 308 O VAL A 21 12.457 -14.089 -11.630 1.00 64.04 O ATOM 309 CB VAL A 21 13.263 -15.706 -9.169 1.00 20.32 C ATOM 310 CG1 VAL A 21 13.209 -16.271 -7.757 1.00 31.34 C ATOM 311 CG2 VAL A 21 12.693 -16.698 -10.171 1.00 70.34 C ATOM 0 H VAL A 21 10.602 -14.793 -10.018 1.00 12.02 H new ATOM 0 HA VAL A 21 12.803 -13.743 -8.403 1.00 44.43 H new ATOM 0 HB VAL A 21 14.308 -15.527 -9.423 1.00 20.32 H new ATOM 0 HG11 VAL A 21 13.750 -17.217 -7.723 1.00 31.34 H new ATOM 0 HG12 VAL A 21 13.668 -15.565 -7.065 1.00 31.34 H new ATOM 0 HG13 VAL A 21 12.170 -16.437 -7.471 1.00 31.34 H new ATOM 0 HG21 VAL A 21 13.240 -17.638 -10.104 1.00 70.34 H new ATOM 0 HG22 VAL A 21 11.640 -16.874 -9.950 1.00 70.34 H new ATOM 0 HG23 VAL A 21 12.789 -16.293 -11.179 1.00 70.34 H new ATOM 321 N CYS A 22 13.637 -12.588 -10.440 1.00 50.54 N ATOM 322 CA CYS A 22 14.054 -11.826 -11.610 1.00 71.21 C ATOM 323 C CYS A 22 14.886 -12.689 -12.554 1.00 73.43 C ATOM 324 O CYS A 22 15.998 -13.099 -12.221 1.00 44.52 O ATOM 325 CB CYS A 22 14.860 -10.597 -11.183 1.00 74.43 C ATOM 326 SG CYS A 22 14.866 -9.248 -12.408 1.00 14.40 S ATOM 0 H CYS A 22 13.985 -12.224 -9.553 1.00 50.54 H new ATOM 0 HA CYS A 22 13.158 -11.500 -12.138 1.00 71.21 H new ATOM 0 HB2 CYS A 22 14.455 -10.219 -10.244 1.00 74.43 H new ATOM 0 HB3 CYS A 22 15.889 -10.900 -10.988 1.00 74.43 H new ATOM 331 N SER A 23 14.339 -12.961 -13.735 1.00 64.24 N ATOM 332 CA SER A 23 15.028 -13.779 -14.726 1.00 31.22 C ATOM 333 C SER A 23 15.480 -12.930 -15.910 1.00 73.33 C ATOM 334 O SER A 23 14.659 -12.431 -16.681 1.00 61.23 O ATOM 335 CB SER A 23 14.114 -14.907 -15.212 1.00 40.14 C ATOM 336 OG SER A 23 14.425 -16.129 -14.565 1.00 31.01 O ATOM 0 H SER A 23 13.421 -12.627 -14.028 1.00 64.24 H new ATOM 0 HA SER A 23 15.909 -14.213 -14.254 1.00 31.22 H new ATOM 0 HB2 SER A 23 13.074 -14.645 -15.020 1.00 40.14 H new ATOM 0 HB3 SER A 23 14.219 -15.026 -16.290 1.00 40.14 H new ATOM 0 HG SER A 23 14.218 -16.878 -15.163 1.00 31.01 H new ATOM 342 N SER A 24 16.792 -12.771 -16.049 1.00 1.30 N ATOM 343 CA SER A 24 17.355 -11.980 -17.137 1.00 51.40 C ATOM 344 C SER A 24 17.097 -12.647 -18.485 1.00 24.35 C ATOM 345 O SER A 24 17.251 -12.027 -19.536 1.00 53.40 O ATOM 346 CB SER A 24 18.859 -11.788 -16.931 1.00 44.52 C ATOM 347 OG SER A 24 19.362 -10.764 -17.770 1.00 33.02 O ATOM 0 H SER A 24 17.485 -13.179 -15.422 1.00 1.30 H new ATOM 0 HA SER A 24 16.867 -11.005 -17.134 1.00 51.40 H new ATOM 0 HB2 SER A 24 19.057 -11.539 -15.889 1.00 44.52 H new ATOM 0 HB3 SER A 24 19.380 -12.722 -17.140 1.00 44.52 H new ATOM 0 HG SER A 24 18.924 -10.813 -18.645 1.00 33.02 H new ATOM 353 N ARG A 25 16.702 -13.916 -18.444 1.00 75.21 N ATOM 354 CA ARG A 25 16.423 -14.669 -19.661 1.00 43.25 C ATOM 355 C ARG A 25 15.150 -14.162 -20.333 1.00 61.22 C ATOM 356 O ARG A 25 15.132 -13.909 -21.537 1.00 1.33 O ATOM 357 CB ARG A 25 16.287 -16.159 -19.343 1.00 4.34 C ATOM 358 CG ARG A 25 15.596 -16.954 -20.440 1.00 65.22 C ATOM 359 CD ARG A 25 15.865 -18.445 -20.300 1.00 1.10 C ATOM 360 NE ARG A 25 15.304 -19.209 -21.411 1.00 14.51 N ATOM 361 CZ ARG A 25 15.152 -20.528 -21.393 1.00 61.34 C ATOM 362 NH1 ARG A 25 15.517 -21.227 -20.327 1.00 4.04 N1+ ATOM 363 NH2 ARG A 25 14.632 -21.152 -22.443 1.00 71.15 N ATOM 0 H ARG A 25 16.568 -14.444 -17.581 1.00 75.21 H new ATOM 0 HA ARG A 25 17.257 -14.526 -20.348 1.00 43.25 H new ATOM 0 HB2 ARG A 25 17.279 -16.578 -19.172 1.00 4.34 H new ATOM 0 HB3 ARG A 25 15.728 -16.274 -18.415 1.00 4.34 H new ATOM 0 HG2 ARG A 25 14.522 -16.772 -20.402 1.00 65.22 H new ATOM 0 HG3 ARG A 25 15.943 -16.610 -21.414 1.00 65.22 H new ATOM 0 HD2 ARG A 25 16.940 -18.616 -20.249 1.00 1.10 H new ATOM 0 HD3 ARG A 25 15.440 -18.804 -19.362 1.00 1.10 H new ATOM 0 HE ARG A 25 15.013 -18.702 -22.247 1.00 14.51 H new ATOM 0 HH11 ARG A 25 15.916 -20.752 -19.517 1.00 4.04 H new ATOM 0 HH12 ARG A 25 15.399 -22.240 -20.316 1.00 4.04 H new ATOM 0 HH21 ARG A 25 14.349 -20.618 -23.265 1.00 71.15 H new ATOM 0 HH22 ARG A 25 14.516 -22.165 -22.428 1.00 71.15 H new ATOM 377 N TRP A 26 14.090 -14.017 -19.547 1.00 21.33 N ATOM 378 CA TRP A 26 12.813 -13.542 -20.068 1.00 11.24 C ATOM 379 C TRP A 26 12.686 -12.031 -19.902 1.00 12.14 C ATOM 380 O TRP A 26 11.721 -11.425 -20.366 1.00 65.35 O ATOM 381 CB TRP A 26 11.655 -14.244 -19.356 1.00 62.44 C ATOM 382 CG TRP A 26 11.887 -15.710 -19.148 1.00 50.52 C ATOM 383 CD1 TRP A 26 12.346 -16.315 -18.014 1.00 3.34 C ATOM 384 CD2 TRP A 26 11.673 -16.755 -20.104 1.00 24.03 C ATOM 385 NE1 TRP A 26 12.430 -17.673 -18.206 1.00 52.52 N ATOM 386 CE2 TRP A 26 12.022 -17.969 -19.479 1.00 21.43 C ATOM 387 CE3 TRP A 26 11.219 -16.784 -21.425 1.00 45.11 C ATOM 388 CZ2 TRP A 26 11.931 -19.195 -20.133 1.00 0.31 C ATOM 389 CZ3 TRP A 26 11.130 -18.002 -22.073 1.00 40.20 C ATOM 390 CH2 TRP A 26 11.484 -19.193 -21.425 1.00 42.31 C ATOM 0 H TRP A 26 14.089 -14.221 -18.548 1.00 21.33 H new ATOM 0 HA TRP A 26 12.773 -13.777 -21.132 1.00 11.24 H new ATOM 0 HB2 TRP A 26 11.491 -13.769 -18.389 1.00 62.44 H new ATOM 0 HB3 TRP A 26 10.743 -14.107 -19.938 1.00 62.44 H new ATOM 0 HD1 TRP A 26 12.605 -15.802 -17.100 1.00 3.34 H new ATOM 0 HE1 TRP A 26 12.745 -18.351 -17.512 1.00 52.52 H new ATOM 0 HE3 TRP A 26 10.942 -15.871 -21.931 1.00 45.11 H new ATOM 0 HZ2 TRP A 26 12.204 -20.115 -19.637 1.00 0.31 H new ATOM 0 HZ3 TRP A 26 10.782 -18.036 -23.095 1.00 40.20 H new ATOM 0 HH2 TRP A 26 11.402 -20.129 -21.957 1.00 42.31 H new ATOM 401 N LYS A 27 13.667 -11.429 -19.238 1.00 43.14 N ATOM 402 CA LYS A 27 13.667 -9.989 -19.013 1.00 71.25 C ATOM 403 C LYS A 27 12.571 -9.592 -18.029 1.00 75.02 C ATOM 404 O LYS A 27 12.096 -8.457 -18.039 1.00 43.34 O ATOM 405 CB LYS A 27 13.473 -9.244 -20.336 1.00 41.51 C ATOM 406 CG LYS A 27 14.297 -9.811 -21.480 1.00 33.01 C ATOM 407 CD LYS A 27 15.786 -9.727 -21.189 1.00 24.01 C ATOM 408 CE LYS A 27 16.285 -8.291 -21.250 1.00 21.54 C ATOM 409 NZ LYS A 27 17.725 -8.221 -21.624 1.00 72.21 N1+ ATOM 0 H LYS A 27 14.473 -11.917 -18.846 1.00 43.14 H new ATOM 0 HA LYS A 27 14.632 -9.714 -18.587 1.00 71.25 H new ATOM 0 HB2 LYS A 27 12.418 -9.274 -20.609 1.00 41.51 H new ATOM 0 HB3 LYS A 27 13.736 -8.196 -20.195 1.00 41.51 H new ATOM 0 HG2 LYS A 27 14.017 -10.850 -21.651 1.00 33.01 H new ATOM 0 HG3 LYS A 27 14.073 -9.265 -22.397 1.00 33.01 H new ATOM 0 HD2 LYS A 27 15.989 -10.142 -20.202 1.00 24.01 H new ATOM 0 HD3 LYS A 27 16.334 -10.335 -21.909 1.00 24.01 H new ATOM 0 HE2 LYS A 27 15.694 -7.731 -21.975 1.00 21.54 H new ATOM 0 HE3 LYS A 27 16.137 -7.814 -20.281 1.00 21.54 H new ATOM 0 HZ1 LYS A 27 18.028 -7.227 -21.655 1.00 72.21 H new ATOM 0 HZ2 LYS A 27 18.292 -8.734 -20.919 1.00 72.21 H new ATOM 0 HZ3 LYS A 27 17.862 -8.654 -22.560 1.00 72.21 H new ATOM 423 N TRP A 28 12.177 -10.534 -17.180 1.00 25.15 N ATOM 424 CA TRP A 28 11.137 -10.281 -16.188 1.00 74.44 C ATOM 425 C TRP A 28 11.119 -11.377 -15.128 1.00 44.12 C ATOM 426 O TRP A 28 11.758 -12.418 -15.285 1.00 32.41 O ATOM 427 CB TRP A 28 9.769 -10.187 -16.866 1.00 20.43 C ATOM 428 CG TRP A 28 9.385 -11.433 -17.605 1.00 62.43 C ATOM 429 CD1 TRP A 28 9.301 -12.697 -17.092 1.00 11.34 C ATOM 430 CD2 TRP A 28 9.034 -11.535 -18.989 1.00 52.54 C ATOM 431 NE1 TRP A 28 8.920 -13.578 -18.076 1.00 72.13 N ATOM 432 CE2 TRP A 28 8.749 -12.890 -19.248 1.00 45.42 C ATOM 433 CE3 TRP A 28 8.932 -10.614 -20.034 1.00 64.25 C ATOM 434 CZ2 TRP A 28 8.370 -13.342 -20.509 1.00 13.35 C ATOM 435 CZ3 TRP A 28 8.556 -11.065 -21.285 1.00 13.32 C ATOM 436 CH2 TRP A 28 8.278 -12.419 -21.513 1.00 71.13 C ATOM 0 H TRP A 28 12.561 -11.479 -17.158 1.00 25.15 H new ATOM 0 HA TRP A 28 11.358 -9.332 -15.699 1.00 74.44 H new ATOM 0 HB2 TRP A 28 9.012 -9.973 -16.112 1.00 20.43 H new ATOM 0 HB3 TRP A 28 9.773 -9.348 -17.561 1.00 20.43 H new ATOM 0 HD1 TRP A 28 9.504 -12.964 -16.065 1.00 11.34 H new ATOM 0 HE1 TRP A 28 8.786 -14.582 -17.953 1.00 72.13 H new ATOM 0 HE3 TRP A 28 9.143 -9.568 -19.867 1.00 64.25 H new ATOM 0 HZ2 TRP A 28 8.156 -14.385 -20.688 1.00 13.35 H new ATOM 0 HZ3 TRP A 28 8.475 -10.362 -22.101 1.00 13.32 H new ATOM 0 HH2 TRP A 28 7.985 -12.740 -22.502 1.00 71.13 H new ATOM 447 N CYS A 29 10.382 -11.138 -14.048 1.00 34.14 N ATOM 448 CA CYS A 29 10.280 -12.104 -12.961 1.00 4.32 C ATOM 449 C CYS A 29 9.486 -13.332 -13.398 1.00 65.42 C ATOM 450 O CYS A 29 8.456 -13.214 -14.062 1.00 54.55 O ATOM 451 CB CYS A 29 9.617 -11.462 -11.740 1.00 2.32 C ATOM 452 SG CYS A 29 10.795 -10.817 -10.509 1.00 13.01 S ATOM 0 H CYS A 29 9.846 -10.282 -13.903 1.00 34.14 H new ATOM 0 HA CYS A 29 11.288 -12.421 -12.694 1.00 4.32 H new ATOM 0 HB2 CYS A 29 8.975 -10.647 -12.075 1.00 2.32 H new ATOM 0 HB3 CYS A 29 8.973 -12.199 -11.260 1.00 2.32 H new ATOM 457 N VAL A 30 9.972 -14.509 -13.020 1.00 54.32 N ATOM 458 CA VAL A 30 9.308 -15.759 -13.370 1.00 70.23 C ATOM 459 C VAL A 30 9.019 -16.595 -12.129 1.00 25.44 C ATOM 460 O VAL A 30 9.704 -16.474 -11.112 1.00 2.32 O ATOM 461 CB VAL A 30 10.157 -16.590 -14.349 1.00 41.32 C ATOM 462 CG1 VAL A 30 10.136 -15.968 -15.737 1.00 55.45 C ATOM 463 CG2 VAL A 30 11.584 -16.722 -13.838 1.00 33.45 C ATOM 0 H VAL A 30 10.824 -14.624 -12.471 1.00 54.32 H new ATOM 0 HA VAL A 30 8.367 -15.493 -13.852 1.00 70.23 H new ATOM 0 HB VAL A 30 9.725 -17.589 -14.418 1.00 41.32 H new ATOM 0 HG11 VAL A 30 10.742 -16.570 -16.415 1.00 55.45 H new ATOM 0 HG12 VAL A 30 9.110 -15.931 -16.103 1.00 55.45 H new ATOM 0 HG13 VAL A 30 10.541 -14.957 -15.689 1.00 55.45 H new ATOM 0 HG21 VAL A 30 12.170 -17.312 -14.543 1.00 33.45 H new ATOM 0 HG22 VAL A 30 12.028 -15.731 -13.738 1.00 33.45 H new ATOM 0 HG23 VAL A 30 11.578 -17.217 -12.867 1.00 33.45 H new ATOM 473 N LEU A 31 8.002 -17.444 -12.217 1.00 4.15 N ATOM 474 CA LEU A 31 7.622 -18.303 -11.101 1.00 75.23 C ATOM 475 C LEU A 31 8.806 -19.140 -10.629 1.00 50.02 C ATOM 476 O LEU A 31 9.300 -19.999 -11.358 1.00 22.54 O ATOM 477 CB LEU A 31 6.464 -19.218 -11.506 1.00 61.45 C ATOM 478 CG LEU A 31 5.083 -18.827 -10.977 1.00 2.24 C ATOM 479 CD1 LEU A 31 5.055 -18.897 -9.457 1.00 35.22 C ATOM 480 CD2 LEU A 31 4.702 -17.435 -11.456 1.00 41.33 C ATOM 0 H LEU A 31 7.425 -17.556 -13.050 1.00 4.15 H new ATOM 0 HA LEU A 31 7.301 -17.665 -10.277 1.00 75.23 H new ATOM 0 HB2 LEU A 31 6.418 -19.252 -12.594 1.00 61.45 H new ATOM 0 HB3 LEU A 31 6.689 -20.228 -11.165 1.00 61.45 H new ATOM 0 HG LEU A 31 4.352 -19.535 -11.367 1.00 2.24 H new ATOM 0 HD11 LEU A 31 4.065 -18.616 -9.098 1.00 35.22 H new ATOM 0 HD12 LEU A 31 5.282 -19.913 -9.135 1.00 35.22 H new ATOM 0 HD13 LEU A 31 5.798 -18.212 -9.047 1.00 35.22 H new ATOM 0 HD21 LEU A 31 3.717 -17.174 -11.070 1.00 41.33 H new ATOM 0 HD22 LEU A 31 5.435 -16.713 -11.097 1.00 41.33 H new ATOM 0 HD23 LEU A 31 4.681 -17.418 -12.546 1.00 41.33 H new ATOM 492 N ALA A 32 9.256 -18.884 -9.405 1.00 4.33 N ATOM 493 CA ALA A 32 10.379 -19.617 -8.835 1.00 15.15 C ATOM 494 C ALA A 32 10.138 -21.121 -8.891 1.00 55.54 C ATOM 495 O ALA A 32 9.034 -21.594 -8.619 1.00 73.11 O ATOM 496 CB ALA A 32 10.626 -19.173 -7.401 1.00 71.52 C ATOM 0 H ALA A 32 8.860 -18.174 -8.789 1.00 4.33 H new ATOM 0 HA ALA A 32 11.265 -19.395 -9.430 1.00 15.15 H new ATOM 0 HB1 ALA A 32 11.468 -19.729 -6.988 1.00 71.52 H new ATOM 0 HB2 ALA A 32 10.852 -18.107 -7.384 1.00 71.52 H new ATOM 0 HB3 ALA A 32 9.736 -19.365 -6.802 1.00 71.52 H new ATOM 502 N SER A 33 11.178 -21.870 -9.245 1.00 5.52 N ATOM 503 CA SER A 33 11.077 -23.321 -9.341 1.00 3.12 C ATOM 504 C SER A 33 10.615 -23.923 -8.018 1.00 20.44 C ATOM 505 O SER A 33 10.711 -23.303 -6.957 1.00 14.20 O ATOM 506 CB SER A 33 12.425 -23.922 -9.744 1.00 12.34 C ATOM 507 OG SER A 33 12.552 -23.989 -11.154 1.00 42.23 O ATOM 0 H SER A 33 12.100 -21.496 -9.470 1.00 5.52 H new ATOM 0 HA SER A 33 10.338 -23.558 -10.106 1.00 3.12 H new ATOM 0 HB2 SER A 33 13.234 -23.319 -9.331 1.00 12.34 H new ATOM 0 HB3 SER A 33 12.523 -24.921 -9.319 1.00 12.34 H new ATOM 0 HG SER A 33 13.422 -24.375 -11.386 1.00 42.23 H new