USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 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+ -170:sc= 0 (180deg=-0.0657) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -135:sc= 0.375 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.901 K(o=-0.9,f=-4!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0431 USER MOD Single : A 14 ASN : amide:sc= -0.0346 K(o=-0.035,f=-1.3) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -150:sc= -0.149 USER MOD Single : A 24 SER OG : rot -20:sc= 0.182 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0604 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 2.276 -1.310 -3.251 1.00 41.25 N ATOM 13 CA GLU A 2 2.148 -2.448 -4.154 1.00 73.01 C ATOM 14 C GLU A 2 3.502 -3.113 -4.387 1.00 11.12 C ATOM 15 O GLU A 2 4.543 -2.578 -4.002 1.00 60.40 O ATOM 16 CB GLU A 2 1.549 -2.004 -5.490 1.00 23.35 C ATOM 17 CG GLU A 2 0.501 -2.960 -6.034 1.00 11.21 C ATOM 18 CD GLU A 2 -0.622 -3.218 -5.049 1.00 4.33 C ATOM 19 OE1 GLU A 2 -1.198 -2.235 -4.537 1.00 33.02 O ATOM 20 OE2 GLU A 2 -0.925 -4.401 -4.790 1.00 41.33 O1- ATOM 0 HA GLU A 2 1.481 -3.174 -3.689 1.00 73.01 H new ATOM 0 HB2 GLU A 2 1.101 -1.018 -5.368 1.00 23.35 H new ATOM 0 HB3 GLU A 2 2.350 -1.902 -6.222 1.00 23.35 H new ATOM 0 HG2 GLU A 2 0.085 -2.551 -6.955 1.00 11.21 H new ATOM 0 HG3 GLU A 2 0.977 -3.906 -6.292 1.00 11.21 H new ATOM 27 N CYS A 3 3.480 -4.282 -5.018 1.00 42.14 N ATOM 28 CA CYS A 3 4.705 -5.020 -5.302 1.00 42.15 C ATOM 29 C CYS A 3 4.755 -5.446 -6.767 1.00 30.34 C ATOM 30 O CYS A 3 3.871 -5.110 -7.553 1.00 64.22 O ATOM 31 CB CYS A 3 4.803 -6.251 -4.399 1.00 34.30 C ATOM 32 SG CYS A 3 3.270 -7.233 -4.310 1.00 72.02 S ATOM 0 H CYS A 3 2.628 -4.739 -5.342 1.00 42.14 H new ATOM 0 HA CYS A 3 5.551 -4.362 -5.103 1.00 42.15 H new ATOM 0 HB2 CYS A 3 5.610 -6.889 -4.759 1.00 34.30 H new ATOM 0 HB3 CYS A 3 5.075 -5.930 -3.393 1.00 34.30 H new ATOM 37 N GLY A 4 5.799 -6.187 -7.126 1.00 4.44 N ATOM 38 CA GLY A 4 5.947 -6.646 -8.495 1.00 13.42 C ATOM 39 C GLY A 4 4.855 -7.616 -8.903 1.00 43.02 C ATOM 40 O GLY A 4 3.761 -7.604 -8.338 1.00 51.20 O ATOM 0 H GLY A 4 6.545 -6.478 -6.494 1.00 4.44 H new ATOM 0 HA2 GLY A 4 5.935 -5.787 -9.166 1.00 13.42 H new ATOM 0 HA3 GLY A 4 6.918 -7.127 -8.611 1.00 13.42 H new ATOM 44 N LYS A 5 5.150 -8.456 -9.888 1.00 14.14 N ATOM 45 CA LYS A 5 4.186 -9.438 -10.372 1.00 71.53 C ATOM 46 C LYS A 5 4.846 -10.421 -11.333 1.00 3.13 C ATOM 47 O LYS A 5 6.002 -10.246 -11.718 1.00 70.30 O ATOM 48 CB LYS A 5 3.018 -8.735 -11.067 1.00 45.22 C ATOM 49 CG LYS A 5 1.656 -9.163 -10.550 1.00 15.10 C ATOM 50 CD LYS A 5 0.585 -9.027 -11.620 1.00 72.00 C ATOM 51 CE LYS A 5 -0.435 -7.961 -11.255 1.00 3.34 C ATOM 52 NZ LYS A 5 -1.480 -7.809 -12.306 1.00 33.12 N1+ ATOM 0 H LYS A 5 6.050 -8.477 -10.368 1.00 14.14 H new ATOM 0 HA LYS A 5 3.809 -9.994 -9.514 1.00 71.53 H new ATOM 0 HB2 LYS A 5 3.124 -7.658 -10.938 1.00 45.22 H new ATOM 0 HB3 LYS A 5 3.070 -8.934 -12.137 1.00 45.22 H new ATOM 0 HG2 LYS A 5 1.703 -10.198 -10.211 1.00 15.10 H new ATOM 0 HG3 LYS A 5 1.387 -8.556 -9.685 1.00 15.10 H new ATOM 0 HD2 LYS A 5 1.051 -8.775 -12.573 1.00 72.00 H new ATOM 0 HD3 LYS A 5 0.080 -9.984 -11.755 1.00 72.00 H new ATOM 0 HE2 LYS A 5 -0.908 -8.220 -10.308 1.00 3.34 H new ATOM 0 HE3 LYS A 5 0.073 -7.008 -11.107 1.00 3.34 H new ATOM 0 HZ1 LYS A 5 -2.054 -6.966 -12.105 1.00 33.12 H new ATOM 0 HZ2 LYS A 5 -1.025 -7.705 -13.235 1.00 33.12 H new ATOM 0 HZ3 LYS A 5 -2.091 -8.650 -12.312 1.00 33.12 H new ATOM 66 N PHE A 6 4.104 -11.453 -11.719 1.00 1.44 N ATOM 67 CA PHE A 6 4.617 -12.464 -12.636 1.00 43.32 C ATOM 68 C PHE A 6 4.674 -11.926 -14.062 1.00 62.05 C ATOM 69 O PHE A 6 3.797 -11.173 -14.488 1.00 70.24 O ATOM 70 CB PHE A 6 3.744 -13.720 -12.586 1.00 24.12 C ATOM 71 CG PHE A 6 4.089 -14.732 -13.641 1.00 13.53 C ATOM 72 CD1 PHE A 6 5.381 -15.217 -13.758 1.00 75.24 C ATOM 73 CD2 PHE A 6 3.121 -15.198 -14.515 1.00 30.22 C ATOM 74 CE1 PHE A 6 5.701 -16.148 -14.728 1.00 25.35 C ATOM 75 CE2 PHE A 6 3.434 -16.130 -15.486 1.00 72.54 C ATOM 76 CZ PHE A 6 4.726 -16.606 -15.592 1.00 32.12 C ATOM 0 H PHE A 6 3.145 -11.612 -11.411 1.00 1.44 H new ATOM 0 HA PHE A 6 5.629 -12.722 -12.323 1.00 43.32 H new ATOM 0 HB2 PHE A 6 3.843 -14.183 -11.604 1.00 24.12 H new ATOM 0 HB3 PHE A 6 2.699 -13.431 -12.699 1.00 24.12 H new ATOM 0 HD1 PHE A 6 6.147 -14.864 -13.084 1.00 75.24 H new ATOM 0 HD2 PHE A 6 2.109 -14.828 -14.437 1.00 30.22 H new ATOM 0 HE1 PHE A 6 6.713 -16.517 -14.810 1.00 25.35 H new ATOM 0 HE2 PHE A 6 2.669 -16.486 -16.161 1.00 72.54 H new ATOM 0 HZ PHE A 6 4.973 -17.335 -16.349 1.00 32.12 H new ATOM 86 N MET A 7 5.710 -12.317 -14.795 1.00 43.35 N ATOM 87 CA MET A 7 5.881 -11.875 -16.175 1.00 21.13 C ATOM 88 C MET A 7 6.037 -10.359 -16.244 1.00 62.32 C ATOM 89 O MET A 7 5.813 -9.750 -17.290 1.00 44.50 O ATOM 90 CB MET A 7 4.688 -12.315 -17.026 1.00 61.22 C ATOM 91 CG MET A 7 4.961 -13.561 -17.855 1.00 50.33 C ATOM 92 SD MET A 7 3.714 -13.832 -19.129 1.00 74.33 S ATOM 93 CE MET A 7 4.638 -14.826 -20.299 1.00 44.25 C ATOM 0 H MET A 7 6.444 -12.939 -14.457 1.00 43.35 H new ATOM 0 HA MET A 7 6.788 -12.335 -16.568 1.00 21.13 H new ATOM 0 HB2 MET A 7 3.835 -12.502 -16.373 1.00 61.22 H new ATOM 0 HB3 MET A 7 4.406 -11.499 -17.692 1.00 61.22 H new ATOM 0 HG2 MET A 7 5.941 -13.474 -18.324 1.00 50.33 H new ATOM 0 HG3 MET A 7 4.998 -14.430 -17.198 1.00 50.33 H new ATOM 0 HE1 MET A 7 4.001 -15.076 -21.147 1.00 44.25 H new ATOM 0 HE2 MET A 7 5.504 -14.265 -20.649 1.00 44.25 H new ATOM 0 HE3 MET A 7 4.972 -15.743 -19.813 1.00 44.25 H new ATOM 103 N TRP A 8 6.422 -9.757 -15.125 1.00 34.43 N ATOM 104 CA TRP A 8 6.608 -8.311 -15.059 1.00 22.41 C ATOM 105 C TRP A 8 8.090 -7.954 -15.025 1.00 34.33 C ATOM 106 O TRP A 8 8.848 -8.488 -14.216 1.00 51.25 O ATOM 107 CB TRP A 8 5.904 -7.742 -13.827 1.00 44.33 C ATOM 108 CG TRP A 8 4.425 -7.574 -14.011 1.00 72.12 C ATOM 109 CD1 TRP A 8 3.614 -8.304 -14.831 1.00 44.44 C ATOM 110 CD2 TRP A 8 3.584 -6.614 -13.364 1.00 51.33 C ATOM 111 NE1 TRP A 8 2.319 -7.857 -14.732 1.00 14.23 N ATOM 112 CE2 TRP A 8 2.274 -6.820 -13.837 1.00 53.53 C ATOM 113 CE3 TRP A 8 3.810 -5.600 -12.428 1.00 73.15 C ATOM 114 CZ2 TRP A 8 1.197 -6.050 -13.407 1.00 54.31 C ATOM 115 CZ3 TRP A 8 2.740 -4.836 -12.002 1.00 13.31 C ATOM 116 CH2 TRP A 8 1.447 -5.065 -12.490 1.00 23.11 C ATOM 0 H TRP A 8 6.612 -10.247 -14.251 1.00 34.43 H new ATOM 0 HA TRP A 8 6.169 -7.871 -15.954 1.00 22.41 H new ATOM 0 HB2 TRP A 8 6.085 -8.401 -12.978 1.00 44.33 H new ATOM 0 HB3 TRP A 8 6.344 -6.776 -13.580 1.00 44.33 H new ATOM 0 HD1 TRP A 8 3.942 -9.114 -15.465 1.00 44.44 H new ATOM 0 HE1 TRP A 8 1.521 -8.235 -15.242 1.00 14.23 H new ATOM 0 HE3 TRP A 8 4.803 -5.417 -12.045 1.00 73.15 H new ATOM 0 HZ2 TRP A 8 0.200 -6.224 -13.783 1.00 54.31 H new ATOM 0 HZ3 TRP A 8 2.903 -4.049 -11.281 1.00 13.31 H new ATOM 0 HH2 TRP A 8 0.631 -4.452 -12.136 1.00 23.11 H new ATOM 127 N LYS A 9 8.495 -7.046 -15.906 1.00 21.41 N ATOM 128 CA LYS A 9 9.886 -6.615 -15.975 1.00 71.24 C ATOM 129 C LYS A 9 10.403 -6.218 -14.596 1.00 45.12 C ATOM 130 O LYS A 9 9.637 -5.771 -13.741 1.00 22.42 O ATOM 131 CB LYS A 9 10.029 -5.438 -16.943 1.00 71.41 C ATOM 132 CG LYS A 9 9.917 -5.835 -18.405 1.00 42.53 C ATOM 133 CD LYS A 9 8.478 -5.778 -18.889 1.00 21.25 C ATOM 134 CE LYS A 9 7.914 -7.170 -19.130 1.00 65.14 C ATOM 135 NZ LYS A 9 6.438 -7.210 -18.946 1.00 63.20 N1+ ATOM 0 H LYS A 9 7.880 -6.594 -16.582 1.00 21.41 H new ATOM 0 HA LYS A 9 10.481 -7.452 -16.339 1.00 71.24 H new ATOM 0 HB2 LYS A 9 9.262 -4.697 -16.717 1.00 71.41 H new ATOM 0 HB3 LYS A 9 10.994 -4.958 -16.778 1.00 71.41 H new ATOM 0 HG2 LYS A 9 10.533 -5.171 -19.012 1.00 42.53 H new ATOM 0 HG3 LYS A 9 10.308 -6.844 -18.540 1.00 42.53 H new ATOM 0 HD2 LYS A 9 7.866 -5.259 -18.152 1.00 21.25 H new ATOM 0 HD3 LYS A 9 8.426 -5.199 -19.811 1.00 21.25 H new ATOM 0 HE2 LYS A 9 8.163 -7.492 -20.141 1.00 65.14 H new ATOM 0 HE3 LYS A 9 8.384 -7.876 -18.446 1.00 65.14 H new ATOM 0 HZ1 LYS A 9 6.181 -8.047 -18.385 1.00 63.20 H new ATOM 0 HZ2 LYS A 9 6.127 -6.351 -18.449 1.00 63.20 H new ATOM 0 HZ3 LYS A 9 5.974 -7.260 -19.875 1.00 63.20 H new ATOM 149 N CYS A 10 11.704 -6.382 -14.386 1.00 44.41 N ATOM 150 CA CYS A 10 12.323 -6.041 -13.111 1.00 52.21 C ATOM 151 C CYS A 10 13.827 -5.839 -13.274 1.00 12.32 C ATOM 152 O CYS A 10 14.472 -6.510 -14.081 1.00 13.12 O ATOM 153 CB CYS A 10 12.054 -7.137 -12.079 1.00 5.43 C ATOM 154 SG CYS A 10 12.947 -8.693 -12.395 1.00 71.00 S ATOM 0 H CYS A 10 12.351 -6.750 -15.083 1.00 44.41 H new ATOM 0 HA CYS A 10 11.884 -5.107 -12.761 1.00 52.21 H new ATOM 0 HB2 CYS A 10 12.330 -6.767 -11.092 1.00 5.43 H new ATOM 0 HB3 CYS A 10 10.984 -7.343 -12.055 1.00 5.43 H new ATOM 159 N LYS A 11 14.380 -4.910 -12.501 1.00 64.42 N ATOM 160 CA LYS A 11 15.809 -4.620 -12.557 1.00 41.35 C ATOM 161 C LYS A 11 16.580 -5.489 -11.568 1.00 30.14 C ATOM 162 O LYS A 11 17.809 -5.523 -11.584 1.00 31.31 O ATOM 163 CB LYS A 11 16.061 -3.141 -12.257 1.00 1.10 C ATOM 164 CG LYS A 11 15.368 -2.198 -13.225 1.00 23.24 C ATOM 165 CD LYS A 11 15.077 -0.853 -12.580 1.00 22.43 C ATOM 166 CE LYS A 11 13.855 -0.191 -13.199 1.00 23.11 C ATOM 167 NZ LYS A 11 13.529 1.102 -12.536 1.00 11.12 N1+ ATOM 0 H LYS A 11 13.861 -4.345 -11.829 1.00 64.42 H new ATOM 0 HA LYS A 11 16.162 -4.846 -13.563 1.00 41.35 H new ATOM 0 HB2 LYS A 11 15.723 -2.922 -11.244 1.00 1.10 H new ATOM 0 HB3 LYS A 11 17.134 -2.951 -12.283 1.00 1.10 H new ATOM 0 HG2 LYS A 11 15.995 -2.053 -14.105 1.00 23.24 H new ATOM 0 HG3 LYS A 11 14.436 -2.647 -13.568 1.00 23.24 H new ATOM 0 HD2 LYS A 11 14.916 -0.988 -11.510 1.00 22.43 H new ATOM 0 HD3 LYS A 11 15.942 -0.200 -12.692 1.00 22.43 H new ATOM 0 HE2 LYS A 11 14.033 -0.020 -14.261 1.00 23.11 H new ATOM 0 HE3 LYS A 11 13.000 -0.863 -13.124 1.00 23.11 H new ATOM 0 HZ1 LYS A 11 12.691 1.521 -12.986 1.00 11.12 H new ATOM 0 HZ2 LYS A 11 13.334 0.936 -11.528 1.00 11.12 H new ATOM 0 HZ3 LYS A 11 14.335 1.753 -12.630 1.00 11.12 H new ATOM 181 N ASN A 12 15.848 -6.192 -10.709 1.00 51.45 N ATOM 182 CA ASN A 12 16.464 -7.061 -9.713 1.00 3.12 C ATOM 183 C ASN A 12 15.422 -7.966 -9.063 1.00 14.41 C ATOM 184 O ASN A 12 14.237 -7.900 -9.389 1.00 45.02 O ATOM 185 CB ASN A 12 17.170 -6.226 -8.643 1.00 2.42 C ATOM 186 CG ASN A 12 16.326 -5.058 -8.172 1.00 32.43 C ATOM 187 OD1 ASN A 12 15.108 -5.172 -8.036 1.00 31.00 O ATOM 188 ND2 ASN A 12 16.972 -3.924 -7.921 1.00 73.25 N ATOM 0 H ASN A 12 14.828 -6.177 -10.683 1.00 51.45 H new ATOM 0 HA ASN A 12 17.199 -7.687 -10.218 1.00 3.12 H new ATOM 0 HB2 ASN A 12 17.413 -6.862 -7.792 1.00 2.42 H new ATOM 0 HB3 ASN A 12 18.113 -5.852 -9.041 1.00 2.42 H new ATOM 0 HD21 ASN A 12 16.457 -3.103 -7.602 1.00 73.25 H new ATOM 0 HD22 ASN A 12 17.983 -3.874 -8.047 1.00 73.25 H new ATOM 195 N SER A 13 15.872 -8.811 -8.140 1.00 15.42 N ATOM 196 CA SER A 13 14.980 -9.732 -7.447 1.00 2.01 C ATOM 197 C SER A 13 14.162 -9.001 -6.385 1.00 64.12 C ATOM 198 O SER A 13 13.235 -9.562 -5.806 1.00 55.22 O ATOM 199 CB SER A 13 15.783 -10.862 -6.798 1.00 4.24 C ATOM 200 OG SER A 13 15.254 -11.200 -5.528 1.00 14.12 O ATOM 0 H SER A 13 16.849 -8.876 -7.855 1.00 15.42 H new ATOM 0 HA SER A 13 14.295 -10.156 -8.181 1.00 2.01 H new ATOM 0 HB2 SER A 13 15.771 -11.739 -7.445 1.00 4.24 H new ATOM 0 HB3 SER A 13 16.824 -10.558 -6.692 1.00 4.24 H new ATOM 0 HG SER A 13 15.784 -11.925 -5.135 1.00 14.12 H new ATOM 206 N ASN A 14 14.516 -7.743 -6.138 1.00 2.51 N ATOM 207 CA ASN A 14 13.817 -6.934 -5.147 1.00 2.11 C ATOM 208 C ASN A 14 12.415 -6.572 -5.631 1.00 40.21 C ATOM 209 O ASN A 14 11.493 -6.418 -4.831 1.00 72.22 O ATOM 210 CB ASN A 14 14.609 -5.659 -4.847 1.00 71.03 C ATOM 211 CG ASN A 14 15.629 -5.860 -3.742 1.00 13.31 C ATOM 212 OD1 ASN A 14 15.904 -6.988 -3.333 1.00 35.41 O ATOM 213 ND2 ASN A 14 16.194 -4.761 -3.254 1.00 13.12 N ATOM 0 H ASN A 14 15.282 -7.263 -6.610 1.00 2.51 H new ATOM 0 HA ASN A 14 13.727 -7.522 -4.233 1.00 2.11 H new ATOM 0 HB2 ASN A 14 15.118 -5.329 -5.752 1.00 71.03 H new ATOM 0 HB3 ASN A 14 13.919 -4.865 -4.562 1.00 71.03 H new ATOM 0 HD21 ASN A 14 16.887 -4.832 -2.509 1.00 13.12 H new ATOM 0 HD22 ASN A 14 15.935 -3.847 -3.624 1.00 13.12 H new ATOM 220 N ASP A 15 12.265 -6.440 -6.943 1.00 65.41 N ATOM 221 CA ASP A 15 10.975 -6.099 -7.534 1.00 74.11 C ATOM 222 C ASP A 15 9.971 -7.230 -7.338 1.00 3.03 C ATOM 223 O ASP A 15 8.764 -6.999 -7.277 1.00 52.11 O ATOM 224 CB ASP A 15 11.138 -5.797 -9.025 1.00 34.42 C ATOM 225 CG ASP A 15 10.132 -4.779 -9.523 1.00 12.24 C ATOM 226 OD1 ASP A 15 8.924 -4.958 -9.257 1.00 11.11 O1- ATOM 227 OD2 ASP A 15 10.552 -3.803 -10.179 1.00 30.12 O ATOM 0 H ASP A 15 13.019 -6.564 -7.618 1.00 65.41 H new ATOM 0 HA ASP A 15 10.595 -5.210 -7.030 1.00 74.11 H new ATOM 0 HB2 ASP A 15 12.147 -5.427 -9.210 1.00 34.42 H new ATOM 0 HB3 ASP A 15 11.028 -6.720 -9.594 1.00 34.42 H new ATOM 232 N CYS A 16 10.478 -8.455 -7.242 1.00 23.35 N ATOM 233 CA CYS A 16 9.627 -9.623 -7.055 1.00 33.41 C ATOM 234 C CYS A 16 8.842 -9.521 -5.750 1.00 13.44 C ATOM 235 O CYS A 16 9.419 -9.311 -4.682 1.00 13.33 O ATOM 236 CB CYS A 16 10.470 -10.900 -7.058 1.00 65.34 C ATOM 237 SG CYS A 16 11.240 -11.279 -8.664 1.00 62.13 S ATOM 0 H CYS A 16 11.475 -8.664 -7.291 1.00 23.35 H new ATOM 0 HA CYS A 16 8.918 -9.662 -7.882 1.00 33.41 H new ATOM 0 HB2 CYS A 16 11.253 -10.808 -6.305 1.00 65.34 H new ATOM 0 HB3 CYS A 16 9.840 -11.739 -6.762 1.00 65.34 H new ATOM 242 N CYS A 17 7.526 -9.671 -5.844 1.00 51.51 N ATOM 243 CA CYS A 17 6.662 -9.596 -4.672 1.00 14.30 C ATOM 244 C CYS A 17 6.815 -10.840 -3.802 1.00 34.03 C ATOM 245 O CYS A 17 7.291 -10.765 -2.669 1.00 53.55 O ATOM 246 CB CYS A 17 5.201 -9.435 -5.099 1.00 32.13 C ATOM 247 SG CYS A 17 4.070 -9.011 -3.736 1.00 71.00 S ATOM 0 H CYS A 17 7.034 -9.845 -6.720 1.00 51.51 H new ATOM 0 HA CYS A 17 6.961 -8.726 -4.087 1.00 14.30 H new ATOM 0 HB2 CYS A 17 5.140 -8.659 -5.862 1.00 32.13 H new ATOM 0 HB3 CYS A 17 4.864 -10.363 -5.561 1.00 32.13 H new ATOM 252 N LYS A 18 6.408 -11.985 -4.340 1.00 2.41 N ATOM 253 CA LYS A 18 6.500 -13.247 -3.616 1.00 32.05 C ATOM 254 C LYS A 18 6.430 -14.431 -4.575 1.00 15.02 C ATOM 255 O LYS A 18 5.629 -14.439 -5.509 1.00 34.32 O ATOM 256 CB LYS A 18 5.377 -13.348 -2.581 1.00 73.25 C ATOM 257 CG LYS A 18 5.789 -14.060 -1.304 1.00 5.22 C ATOM 258 CD LYS A 18 6.747 -13.218 -0.480 1.00 54.05 C ATOM 259 CE LYS A 18 6.003 -12.348 0.523 1.00 51.15 C ATOM 260 NZ LYS A 18 6.937 -11.582 1.394 1.00 61.42 N1+ ATOM 0 H LYS A 18 6.011 -12.065 -5.276 1.00 2.41 H new ATOM 0 HA LYS A 18 7.462 -13.274 -3.103 1.00 32.05 H new ATOM 0 HB2 LYS A 18 5.032 -12.344 -2.332 1.00 73.25 H new ATOM 0 HB3 LYS A 18 4.532 -13.875 -3.024 1.00 73.25 H new ATOM 0 HG2 LYS A 18 4.903 -14.289 -0.712 1.00 5.22 H new ATOM 0 HG3 LYS A 18 6.260 -15.011 -1.553 1.00 5.22 H new ATOM 0 HD2 LYS A 18 7.444 -13.869 0.048 1.00 54.05 H new ATOM 0 HD3 LYS A 18 7.340 -12.587 -1.142 1.00 54.05 H new ATOM 0 HE2 LYS A 18 5.353 -11.655 -0.010 1.00 51.15 H new ATOM 0 HE3 LYS A 18 5.361 -12.975 1.142 1.00 51.15 H new ATOM 0 HZ1 LYS A 18 6.391 -11.002 2.063 1.00 61.42 H new ATOM 0 HZ2 LYS A 18 7.541 -12.244 1.922 1.00 61.42 H new ATOM 0 HZ3 LYS A 18 7.532 -10.964 0.806 1.00 61.42 H new ATOM 274 N ASP A 19 7.273 -15.429 -4.336 1.00 60.05 N ATOM 275 CA ASP A 19 7.306 -16.620 -5.177 1.00 34.00 C ATOM 276 C ASP A 19 7.760 -16.274 -6.592 1.00 62.31 C ATOM 277 O ASP A 19 7.523 -17.031 -7.534 1.00 74.31 O ATOM 278 CB ASP A 19 5.926 -17.279 -5.218 1.00 44.15 C ATOM 279 CG ASP A 19 5.915 -18.642 -4.556 1.00 0.10 C ATOM 280 OD1 ASP A 19 6.654 -18.828 -3.565 1.00 21.34 O1- ATOM 281 OD2 ASP A 19 5.168 -19.525 -5.028 1.00 31.11 O ATOM 0 H ASP A 19 7.943 -15.437 -3.567 1.00 60.05 H new ATOM 0 HA ASP A 19 8.022 -17.320 -4.746 1.00 34.00 H new ATOM 0 HB2 ASP A 19 5.203 -16.632 -4.722 1.00 44.15 H new ATOM 0 HB3 ASP A 19 5.605 -17.379 -6.255 1.00 44.15 H new ATOM 286 N LEU A 20 8.413 -15.127 -6.733 1.00 15.45 N ATOM 287 CA LEU A 20 8.901 -14.679 -8.034 1.00 3.34 C ATOM 288 C LEU A 20 10.408 -14.451 -8.001 1.00 15.22 C ATOM 289 O LEU A 20 10.982 -14.177 -6.947 1.00 54.12 O ATOM 290 CB LEU A 20 8.188 -13.392 -8.453 1.00 32.33 C ATOM 291 CG LEU A 20 6.912 -13.568 -9.275 1.00 1.30 C ATOM 292 CD1 LEU A 20 6.130 -14.782 -8.795 1.00 64.44 C ATOM 293 CD2 LEU A 20 6.052 -12.316 -9.203 1.00 74.21 C ATOM 0 H LEU A 20 8.617 -14.489 -5.964 1.00 15.45 H new ATOM 0 HA LEU A 20 8.686 -15.460 -8.763 1.00 3.34 H new ATOM 0 HB2 LEU A 20 7.942 -12.828 -7.554 1.00 32.33 H new ATOM 0 HB3 LEU A 20 8.886 -12.785 -9.029 1.00 32.33 H new ATOM 0 HG LEU A 20 7.194 -13.731 -10.315 1.00 1.30 H new ATOM 0 HD11 LEU A 20 5.225 -14.891 -9.392 1.00 64.44 H new ATOM 0 HD12 LEU A 20 6.745 -15.676 -8.901 1.00 64.44 H new ATOM 0 HD13 LEU A 20 5.860 -14.650 -7.747 1.00 64.44 H new ATOM 0 HD21 LEU A 20 5.148 -12.461 -9.795 1.00 74.21 H new ATOM 0 HD22 LEU A 20 5.779 -12.121 -8.166 1.00 74.21 H new ATOM 0 HD23 LEU A 20 6.611 -11.467 -9.597 1.00 74.21 H new ATOM 305 N VAL A 21 11.044 -14.563 -9.163 1.00 12.02 N ATOM 306 CA VAL A 21 12.485 -14.367 -9.268 1.00 44.43 C ATOM 307 C VAL A 21 12.850 -13.659 -10.569 1.00 71.53 C ATOM 308 O VAL A 21 12.442 -14.080 -11.652 1.00 64.04 O ATOM 309 CB VAL A 21 13.241 -15.707 -9.197 1.00 20.32 C ATOM 310 CG1 VAL A 21 13.243 -16.244 -7.773 1.00 31.34 C ATOM 311 CG2 VAL A 21 12.629 -16.716 -10.155 1.00 70.34 C ATOM 0 H VAL A 21 10.584 -14.788 -10.045 1.00 12.02 H new ATOM 0 HA VAL A 21 12.782 -13.746 -8.423 1.00 44.43 H new ATOM 0 HB VAL A 21 14.275 -15.537 -9.498 1.00 20.32 H new ATOM 0 HG11 VAL A 21 13.782 -17.191 -7.742 1.00 31.34 H new ATOM 0 HG12 VAL A 21 13.732 -15.527 -7.114 1.00 31.34 H new ATOM 0 HG13 VAL A 21 12.216 -16.399 -7.441 1.00 31.34 H new ATOM 0 HG21 VAL A 21 13.176 -17.657 -10.091 1.00 70.34 H new ATOM 0 HG22 VAL A 21 11.586 -16.884 -9.888 1.00 70.34 H new ATOM 0 HG23 VAL A 21 12.686 -16.332 -11.173 1.00 70.34 H new ATOM 321 N CYS A 22 13.619 -12.583 -10.454 1.00 50.54 N ATOM 322 CA CYS A 22 14.040 -11.815 -11.621 1.00 71.21 C ATOM 323 C CYS A 22 14.870 -12.676 -12.568 1.00 73.43 C ATOM 324 O CYS A 22 15.981 -13.087 -12.235 1.00 44.52 O ATOM 325 CB CYS A 22 14.848 -10.590 -11.187 1.00 74.43 C ATOM 326 SG CYS A 22 14.846 -9.231 -12.401 1.00 14.40 S ATOM 0 H CYS A 22 13.964 -12.222 -9.565 1.00 50.54 H new ATOM 0 HA CYS A 22 13.146 -11.484 -12.149 1.00 71.21 H new ATOM 0 HB2 CYS A 22 14.448 -10.220 -10.243 1.00 74.43 H new ATOM 0 HB3 CYS A 22 15.878 -10.895 -11.000 1.00 74.43 H new ATOM 331 N SER A 23 14.322 -12.944 -13.749 1.00 64.24 N ATOM 332 CA SER A 23 15.010 -13.759 -14.743 1.00 31.22 C ATOM 333 C SER A 23 15.464 -12.906 -15.925 1.00 73.33 C ATOM 334 O SER A 23 14.643 -12.403 -16.692 1.00 61.23 O ATOM 335 CB SER A 23 14.097 -14.884 -15.232 1.00 40.14 C ATOM 336 OG SER A 23 14.403 -16.107 -14.586 1.00 31.01 O ATOM 0 H SER A 23 13.404 -12.609 -14.041 1.00 64.24 H new ATOM 0 HA SER A 23 15.891 -14.195 -14.272 1.00 31.22 H new ATOM 0 HB2 SER A 23 13.056 -14.620 -15.043 1.00 40.14 H new ATOM 0 HB3 SER A 23 14.205 -15.002 -16.310 1.00 40.14 H new ATOM 0 HG SER A 23 14.196 -16.854 -15.185 1.00 31.01 H new ATOM 342 N SER A 24 16.777 -12.749 -16.064 1.00 1.30 N ATOM 343 CA SER A 24 17.341 -11.955 -17.148 1.00 51.40 C ATOM 344 C SER A 24 17.076 -12.614 -18.498 1.00 24.35 C ATOM 345 O SER A 24 17.213 -11.984 -19.547 1.00 53.40 O ATOM 346 CB SER A 24 18.845 -11.770 -16.944 1.00 44.52 C ATOM 347 OG SER A 24 19.414 -11.015 -18.001 1.00 33.02 O ATOM 0 H SER A 24 17.469 -13.162 -15.439 1.00 1.30 H new ATOM 0 HA SER A 24 16.858 -10.978 -17.139 1.00 51.40 H new ATOM 0 HB2 SER A 24 19.027 -11.267 -15.994 1.00 44.52 H new ATOM 0 HB3 SER A 24 19.330 -12.744 -16.887 1.00 44.52 H new ATOM 0 HG SER A 24 18.823 -11.049 -18.782 1.00 33.02 H new ATOM 353 N ARG A 25 16.697 -13.887 -18.464 1.00 75.21 N ATOM 354 CA ARG A 25 16.416 -14.634 -19.684 1.00 43.25 C ATOM 355 C ARG A 25 15.145 -14.120 -20.355 1.00 61.22 C ATOM 356 O ARG A 25 15.131 -13.849 -21.556 1.00 1.33 O ATOM 357 CB ARG A 25 16.274 -16.125 -19.374 1.00 4.34 C ATOM 358 CG ARG A 25 15.583 -16.913 -20.475 1.00 65.22 C ATOM 359 CD ARG A 25 15.853 -18.404 -20.345 1.00 1.10 C ATOM 360 NE ARG A 25 15.354 -19.152 -21.497 1.00 14.51 N ATOM 361 CZ ARG A 25 15.324 -20.479 -21.554 1.00 61.34 C ATOM 362 NH1 ARG A 25 15.761 -21.200 -20.531 1.00 4.04 N1+ ATOM 363 NH2 ARG A 25 14.855 -21.088 -22.636 1.00 71.15 N ATOM 0 H ARG A 25 16.577 -14.423 -17.604 1.00 75.21 H new ATOM 0 HA ARG A 25 17.252 -14.491 -20.368 1.00 43.25 H new ATOM 0 HB2 ARG A 25 17.264 -16.548 -19.203 1.00 4.34 H new ATOM 0 HB3 ARG A 25 15.712 -16.243 -18.447 1.00 4.34 H new ATOM 0 HG2 ARG A 25 14.509 -16.732 -20.435 1.00 65.22 H new ATOM 0 HG3 ARG A 25 15.929 -16.563 -21.447 1.00 65.22 H new ATOM 0 HD2 ARG A 25 16.925 -18.571 -20.241 1.00 1.10 H new ATOM 0 HD3 ARG A 25 15.382 -18.780 -19.437 1.00 1.10 H new ATOM 0 HE ARG A 25 15.010 -18.627 -22.301 1.00 14.51 H new ATOM 0 HH11 ARG A 25 16.122 -20.736 -19.697 1.00 4.04 H new ATOM 0 HH12 ARG A 25 15.737 -22.219 -20.578 1.00 4.04 H new ATOM 0 HH21 ARG A 25 14.517 -20.537 -23.425 1.00 71.15 H new ATOM 0 HH22 ARG A 25 14.833 -22.107 -22.678 1.00 71.15 H new ATOM 377 N TRP A 26 14.080 -13.989 -19.571 1.00 21.33 N ATOM 378 CA TRP A 26 12.805 -13.508 -20.089 1.00 11.24 C ATOM 379 C TRP A 26 12.683 -11.997 -19.920 1.00 12.14 C ATOM 380 O TRP A 26 11.721 -11.385 -20.385 1.00 65.35 O ATOM 381 CB TRP A 26 11.645 -14.208 -19.378 1.00 62.44 C ATOM 382 CG TRP A 26 11.872 -15.676 -19.176 1.00 50.52 C ATOM 383 CD1 TRP A 26 12.330 -16.285 -18.042 1.00 3.34 C ATOM 384 CD2 TRP A 26 11.654 -16.716 -20.133 1.00 24.03 C ATOM 385 NE1 TRP A 26 12.408 -17.643 -18.238 1.00 52.52 N ATOM 386 CE2 TRP A 26 11.999 -17.933 -19.513 1.00 21.43 C ATOM 387 CE3 TRP A 26 11.200 -16.740 -21.455 1.00 45.11 C ATOM 388 CZ2 TRP A 26 11.904 -19.158 -20.170 1.00 0.31 C ATOM 389 CZ3 TRP A 26 11.106 -17.956 -22.106 1.00 40.20 C ATOM 390 CH2 TRP A 26 11.455 -19.151 -21.462 1.00 42.31 C ATOM 0 H TRP A 26 14.075 -14.209 -18.575 1.00 21.33 H new ATOM 0 HA TRP A 26 12.763 -13.740 -21.153 1.00 11.24 H new ATOM 0 HB2 TRP A 26 11.484 -13.736 -18.409 1.00 62.44 H new ATOM 0 HB3 TRP A 26 10.733 -14.065 -19.958 1.00 62.44 H new ATOM 0 HD1 TRP A 26 12.592 -15.775 -17.127 1.00 3.34 H new ATOM 0 HE1 TRP A 26 12.720 -18.325 -17.546 1.00 52.52 H new ATOM 0 HE3 TRP A 26 10.927 -15.825 -21.959 1.00 45.11 H new ATOM 0 HZ2 TRP A 26 12.175 -20.080 -19.677 1.00 0.31 H new ATOM 0 HZ3 TRP A 26 10.758 -17.986 -23.128 1.00 40.20 H new ATOM 0 HH2 TRP A 26 11.368 -20.085 -21.997 1.00 42.31 H new ATOM 401 N LYS A 27 13.665 -11.400 -19.253 1.00 43.14 N ATOM 402 CA LYS A 27 13.669 -9.960 -19.023 1.00 71.25 C ATOM 403 C LYS A 27 12.573 -9.562 -18.040 1.00 75.02 C ATOM 404 O LYS A 27 12.100 -8.426 -18.050 1.00 43.34 O ATOM 405 CB LYS A 27 13.479 -9.212 -20.345 1.00 41.51 C ATOM 406 CG LYS A 27 14.303 -9.778 -21.488 1.00 33.01 C ATOM 407 CD LYS A 27 15.792 -9.706 -21.192 1.00 24.01 C ATOM 408 CE LYS A 27 16.300 -8.272 -21.238 1.00 21.54 C ATOM 409 NZ LYS A 27 17.752 -8.209 -21.565 1.00 72.21 N1+ ATOM 0 H LYS A 27 14.469 -11.891 -18.862 1.00 43.14 H new ATOM 0 HA LYS A 27 14.633 -9.689 -18.593 1.00 71.25 H new ATOM 0 HB2 LYS A 27 12.425 -9.239 -20.620 1.00 41.51 H new ATOM 0 HB3 LYS A 27 13.744 -8.164 -20.201 1.00 41.51 H new ATOM 0 HG2 LYS A 27 14.016 -10.814 -21.666 1.00 33.01 H new ATOM 0 HG3 LYS A 27 14.086 -9.226 -22.402 1.00 33.01 H new ATOM 0 HD2 LYS A 27 15.990 -10.132 -20.208 1.00 24.01 H new ATOM 0 HD3 LYS A 27 16.338 -10.310 -21.917 1.00 24.01 H new ATOM 0 HE2 LYS A 27 15.735 -7.710 -21.982 1.00 21.54 H new ATOM 0 HE3 LYS A 27 16.123 -7.793 -20.275 1.00 21.54 H new ATOM 0 HZ1 LYS A 27 18.060 -7.216 -21.587 1.00 72.21 H new ATOM 0 HZ2 LYS A 27 18.293 -8.724 -20.841 1.00 72.21 H new ATOM 0 HZ3 LYS A 27 17.918 -8.643 -22.495 1.00 72.21 H new ATOM 423 N TRP A 28 12.174 -10.505 -17.193 1.00 25.15 N ATOM 424 CA TRP A 28 11.134 -10.251 -16.202 1.00 74.44 C ATOM 425 C TRP A 28 11.110 -11.350 -15.146 1.00 44.12 C ATOM 426 O TRP A 28 11.747 -12.392 -15.303 1.00 32.41 O ATOM 427 CB TRP A 28 9.767 -10.150 -16.882 1.00 20.43 C ATOM 428 CG TRP A 28 9.379 -11.394 -17.624 1.00 62.43 C ATOM 429 CD1 TRP A 28 9.289 -12.658 -17.115 1.00 11.34 C ATOM 430 CD2 TRP A 28 9.032 -11.491 -19.010 1.00 52.54 C ATOM 431 NE1 TRP A 28 8.907 -13.535 -18.100 1.00 72.13 N ATOM 432 CE2 TRP A 28 8.741 -12.844 -19.271 1.00 45.42 C ATOM 433 CE3 TRP A 28 8.935 -10.567 -20.053 1.00 64.25 C ATOM 434 CZ2 TRP A 28 8.362 -13.293 -20.534 1.00 13.35 C ATOM 435 CZ3 TRP A 28 8.559 -11.014 -21.306 1.00 13.32 C ATOM 436 CH2 TRP A 28 8.276 -12.366 -21.538 1.00 71.13 C ATOM 0 H TRP A 28 12.554 -11.451 -17.173 1.00 25.15 H new ATOM 0 HA TRP A 28 11.358 -9.304 -15.710 1.00 74.44 H new ATOM 0 HB2 TRP A 28 9.010 -9.934 -16.129 1.00 20.43 H new ATOM 0 HB3 TRP A 28 9.776 -9.309 -17.576 1.00 20.43 H new ATOM 0 HD1 TRP A 28 9.489 -12.928 -16.089 1.00 11.34 H new ATOM 0 HE1 TRP A 28 8.769 -14.538 -17.979 1.00 72.13 H new ATOM 0 HE3 TRP A 28 9.150 -9.522 -19.884 1.00 64.25 H new ATOM 0 HZ2 TRP A 28 8.144 -14.335 -20.715 1.00 13.35 H new ATOM 0 HZ3 TRP A 28 8.482 -10.308 -22.120 1.00 13.32 H new ATOM 0 HH2 TRP A 28 7.984 -12.684 -22.528 1.00 71.13 H new ATOM 447 N CYS A 29 10.371 -11.111 -14.067 1.00 34.14 N ATOM 448 CA CYS A 29 10.264 -12.080 -12.983 1.00 4.32 C ATOM 449 C CYS A 29 9.468 -13.304 -13.425 1.00 65.42 C ATOM 450 O CYS A 29 8.439 -13.183 -14.090 1.00 54.55 O ATOM 451 CB CYS A 29 9.599 -11.439 -11.763 1.00 2.32 C ATOM 452 SG CYS A 29 10.774 -10.817 -10.517 1.00 13.01 S ATOM 0 H CYS A 29 9.837 -10.254 -13.921 1.00 34.14 H new ATOM 0 HA CYS A 29 11.270 -12.401 -12.714 1.00 4.32 H new ATOM 0 HB2 CYS A 29 8.970 -10.614 -12.097 1.00 2.32 H new ATOM 0 HB3 CYS A 29 8.942 -12.171 -11.294 1.00 2.32 H new ATOM 457 N VAL A 30 9.952 -14.484 -13.050 1.00 54.32 N ATOM 458 CA VAL A 30 9.286 -15.732 -13.406 1.00 70.23 C ATOM 459 C VAL A 30 8.997 -16.573 -12.168 1.00 25.44 C ATOM 460 O VAL A 30 9.683 -16.457 -11.151 1.00 2.32 O ATOM 461 CB VAL A 30 10.134 -16.560 -14.389 1.00 41.32 C ATOM 462 CG1 VAL A 30 10.115 -15.930 -15.774 1.00 55.45 C ATOM 463 CG2 VAL A 30 11.561 -16.698 -13.878 1.00 33.45 C ATOM 0 H VAL A 30 10.803 -14.602 -12.500 1.00 54.32 H new ATOM 0 HA VAL A 30 8.345 -15.463 -13.887 1.00 70.23 H new ATOM 0 HB VAL A 30 9.700 -17.557 -14.463 1.00 41.32 H new ATOM 0 HG11 VAL A 30 10.720 -16.529 -16.455 1.00 55.45 H new ATOM 0 HG12 VAL A 30 9.089 -15.888 -16.141 1.00 55.45 H new ATOM 0 HG13 VAL A 30 10.522 -14.920 -15.720 1.00 55.45 H new ATOM 0 HG21 VAL A 30 12.146 -17.286 -14.585 1.00 33.45 H new ATOM 0 HG22 VAL A 30 12.007 -15.709 -13.773 1.00 33.45 H new ATOM 0 HG23 VAL A 30 11.554 -17.198 -12.909 1.00 33.45 H new ATOM 473 N LEU A 31 7.979 -17.421 -12.260 1.00 4.15 N ATOM 474 CA LEU A 31 7.599 -18.284 -11.147 1.00 75.23 C ATOM 475 C LEU A 31 8.784 -19.122 -10.677 1.00 50.02 C ATOM 476 O LEU A 31 9.275 -19.984 -11.406 1.00 22.54 O ATOM 477 CB LEU A 31 6.443 -19.199 -11.557 1.00 61.45 C ATOM 478 CG LEU A 31 5.061 -18.813 -11.028 1.00 2.24 C ATOM 479 CD1 LEU A 31 5.032 -18.885 -9.509 1.00 35.22 C ATOM 480 CD2 LEU A 31 4.677 -17.421 -11.505 1.00 41.33 C ATOM 0 H LEU A 31 7.402 -17.530 -13.094 1.00 4.15 H new ATOM 0 HA LEU A 31 7.277 -17.649 -10.321 1.00 75.23 H new ATOM 0 HB2 LEU A 31 6.398 -19.228 -12.646 1.00 61.45 H new ATOM 0 HB3 LEU A 31 6.670 -20.210 -11.220 1.00 61.45 H new ATOM 0 HG LEU A 31 4.332 -19.523 -11.419 1.00 2.24 H new ATOM 0 HD11 LEU A 31 4.041 -18.607 -9.150 1.00 35.22 H new ATOM 0 HD12 LEU A 31 5.262 -19.901 -9.188 1.00 35.22 H new ATOM 0 HD13 LEU A 31 5.772 -18.199 -9.098 1.00 35.22 H new ATOM 0 HD21 LEU A 31 3.691 -17.163 -11.119 1.00 41.33 H new ATOM 0 HD22 LEU A 31 5.408 -16.698 -11.144 1.00 41.33 H new ATOM 0 HD23 LEU A 31 4.656 -17.403 -12.595 1.00 41.33 H new ATOM 492 N ALA A 32 9.237 -18.863 -9.456 1.00 4.33 N ATOM 493 CA ALA A 32 10.362 -19.596 -8.888 1.00 15.15 C ATOM 494 C ALA A 32 10.105 -21.099 -8.909 1.00 55.54 C ATOM 495 O ALA A 32 8.956 -21.541 -8.960 1.00 73.11 O ATOM 496 CB ALA A 32 10.635 -19.125 -7.466 1.00 71.52 C ATOM 0 H ALA A 32 8.843 -18.151 -8.841 1.00 4.33 H new ATOM 0 HA ALA A 32 11.241 -19.396 -9.501 1.00 15.15 H new ATOM 0 HB1 ALA A 32 11.477 -19.681 -7.054 1.00 71.52 H new ATOM 0 HB2 ALA A 32 10.871 -18.061 -7.474 1.00 71.52 H new ATOM 0 HB3 ALA A 32 9.752 -19.296 -6.850 1.00 71.52 H new ATOM 502 N SER A 33 11.180 -21.879 -8.869 1.00 5.52 N ATOM 503 CA SER A 33 11.070 -23.334 -8.888 1.00 3.12 C ATOM 504 C SER A 33 11.085 -23.898 -7.470 1.00 20.44 C ATOM 505 O SER A 33 11.521 -23.248 -6.521 1.00 14.20 O ATOM 506 CB SER A 33 12.213 -23.942 -9.703 1.00 12.34 C ATOM 507 OG SER A 33 13.369 -23.125 -9.649 1.00 42.23 O ATOM 0 H SER A 33 12.137 -21.529 -8.823 1.00 5.52 H new ATOM 0 HA SER A 33 10.121 -23.596 -9.355 1.00 3.12 H new ATOM 0 HB2 SER A 33 12.448 -24.935 -9.321 1.00 12.34 H new ATOM 0 HB3 SER A 33 11.899 -24.065 -10.740 1.00 12.34 H new ATOM 0 HG SER A 33 14.085 -23.536 -10.176 1.00 42.23 H new