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+ -168:sc= 0 (180deg=-0.0915) 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= -0.587 K(o=-0.59,f=-2.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.148 K(o=-0.15,f=-2.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -150:sc= -0.165 USER MOD Single : A 24 SER OG : rot -23:sc= 0.192 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 2.266 -1.371 -3.211 1.00 41.25 N ATOM 13 CA GLU A 2 2.141 -2.515 -4.107 1.00 73.01 C ATOM 14 C GLU A 2 3.498 -3.166 -4.351 1.00 11.12 C ATOM 15 O GLU A 2 4.537 -2.625 -3.970 1.00 60.40 O ATOM 16 CB GLU A 2 1.522 -2.083 -5.438 1.00 23.35 C ATOM 17 CG GLU A 2 0.440 -3.023 -5.940 1.00 11.21 C ATOM 18 CD GLU A 2 -0.677 -3.218 -4.932 1.00 4.33 C ATOM 19 OE1 GLU A 2 -1.518 -2.306 -4.793 1.00 33.02 O ATOM 20 OE2 GLU A 2 -0.709 -4.284 -4.282 1.00 41.33 O1- ATOM 0 HA GLU A 2 1.488 -3.247 -3.632 1.00 73.01 H new ATOM 0 HB2 GLU A 2 1.100 -1.084 -5.326 1.00 23.35 H new ATOM 0 HB3 GLU A 2 2.309 -2.014 -6.189 1.00 23.35 H new ATOM 0 HG2 GLU A 2 0.023 -2.629 -6.867 1.00 11.21 H new ATOM 0 HG3 GLU A 2 0.885 -3.990 -6.176 1.00 11.21 H new ATOM 27 N CYS A 3 3.483 -4.332 -4.989 1.00 42.14 N ATOM 28 CA CYS A 3 4.711 -5.059 -5.284 1.00 42.15 C ATOM 29 C CYS A 3 4.757 -5.477 -6.750 1.00 30.34 C ATOM 30 O CYS A 3 3.863 -5.146 -7.529 1.00 64.22 O ATOM 31 CB CYS A 3 4.827 -6.292 -4.387 1.00 34.30 C ATOM 32 SG CYS A 3 3.302 -7.285 -4.287 1.00 72.02 S ATOM 0 H CYS A 3 2.633 -4.793 -5.312 1.00 42.14 H new ATOM 0 HA CYS A 3 5.553 -4.395 -5.087 1.00 42.15 H new ATOM 0 HB2 CYS A 3 5.635 -6.923 -4.757 1.00 34.30 H new ATOM 0 HB3 CYS A 3 5.107 -5.973 -3.383 1.00 34.30 H new ATOM 37 N GLY A 4 5.804 -6.208 -7.119 1.00 4.44 N ATOM 38 CA GLY A 4 5.946 -6.661 -8.491 1.00 13.42 C ATOM 39 C GLY A 4 4.856 -7.631 -8.898 1.00 43.02 C ATOM 40 O GLY A 4 3.762 -7.620 -8.334 1.00 51.20 O ATOM 0 H GLY A 4 6.556 -6.495 -6.493 1.00 4.44 H new ATOM 0 HA2 GLY A 4 5.929 -5.799 -9.158 1.00 13.42 H new ATOM 0 HA3 GLY A 4 6.918 -7.139 -8.613 1.00 13.42 H new ATOM 44 N LYS A 5 5.152 -8.473 -9.882 1.00 14.14 N ATOM 45 CA LYS A 5 4.189 -9.455 -10.366 1.00 71.53 C ATOM 46 C LYS A 5 4.851 -10.439 -11.326 1.00 3.13 C ATOM 47 O LYS A 5 6.005 -10.262 -11.713 1.00 70.30 O ATOM 48 CB LYS A 5 3.020 -8.754 -11.062 1.00 45.22 C ATOM 49 CG LYS A 5 1.658 -9.187 -10.548 1.00 15.10 C ATOM 50 CD LYS A 5 0.590 -9.056 -11.622 1.00 72.00 C ATOM 51 CE LYS A 5 -0.437 -7.994 -11.259 1.00 3.34 C ATOM 52 NZ LYS A 5 -1.468 -7.835 -12.322 1.00 33.12 N1+ ATOM 0 H LYS A 5 6.052 -8.495 -10.361 1.00 14.14 H new ATOM 0 HA LYS A 5 3.812 -10.011 -9.507 1.00 71.53 H new ATOM 0 HB2 LYS A 5 3.123 -7.677 -10.931 1.00 45.22 H new ATOM 0 HB3 LYS A 5 3.074 -8.951 -12.133 1.00 45.22 H new ATOM 0 HG2 LYS A 5 1.708 -10.221 -10.208 1.00 15.10 H new ATOM 0 HG3 LYS A 5 1.384 -8.580 -9.685 1.00 15.10 H new ATOM 0 HD2 LYS A 5 1.058 -8.801 -12.573 1.00 72.00 H new ATOM 0 HD3 LYS A 5 0.091 -10.015 -11.759 1.00 72.00 H new ATOM 0 HE2 LYS A 5 -0.921 -8.263 -10.320 1.00 3.34 H new ATOM 0 HE3 LYS A 5 0.067 -7.041 -11.096 1.00 3.34 H new ATOM 0 HZ1 LYS A 5 -2.025 -6.976 -12.140 1.00 33.12 H new ATOM 0 HZ2 LYS A 5 -1.002 -7.756 -13.248 1.00 33.12 H new ATOM 0 HZ3 LYS A 5 -2.098 -8.662 -12.321 1.00 33.12 H new ATOM 66 N PHE A 6 4.109 -11.473 -11.710 1.00 1.44 N ATOM 67 CA PHE A 6 4.625 -12.484 -12.626 1.00 43.32 C ATOM 68 C PHE A 6 4.680 -11.948 -14.052 1.00 62.05 C ATOM 69 O PHE A 6 3.803 -11.197 -14.480 1.00 70.24 O ATOM 70 CB PHE A 6 3.752 -13.740 -12.575 1.00 24.12 C ATOM 71 CG PHE A 6 4.101 -14.756 -13.625 1.00 13.53 C ATOM 72 CD1 PHE A 6 5.400 -15.226 -13.748 1.00 75.24 C ATOM 73 CD2 PHE A 6 3.132 -15.241 -14.488 1.00 30.22 C ATOM 74 CE1 PHE A 6 5.723 -16.160 -14.714 1.00 25.35 C ATOM 75 CE2 PHE A 6 3.451 -16.176 -15.455 1.00 72.54 C ATOM 76 CZ PHE A 6 4.748 -16.636 -15.568 1.00 32.12 C ATOM 0 H PHE A 6 3.150 -11.633 -11.402 1.00 1.44 H new ATOM 0 HA PHE A 6 5.638 -12.739 -12.313 1.00 43.32 H new ATOM 0 HB2 PHE A 6 3.847 -14.199 -11.591 1.00 24.12 H new ATOM 0 HB3 PHE A 6 2.707 -13.452 -12.693 1.00 24.12 H new ATOM 0 HD1 PHE A 6 6.167 -14.858 -13.082 1.00 75.24 H new ATOM 0 HD2 PHE A 6 2.116 -14.885 -14.404 1.00 30.22 H new ATOM 0 HE1 PHE A 6 6.738 -16.518 -14.801 1.00 25.35 H new ATOM 0 HE2 PHE A 6 2.686 -16.546 -16.122 1.00 72.54 H new ATOM 0 HZ PHE A 6 4.999 -17.367 -16.323 1.00 32.12 H new ATOM 86 N MET A 7 5.717 -12.338 -14.786 1.00 43.35 N ATOM 87 CA MET A 7 5.888 -11.896 -16.165 1.00 21.13 C ATOM 88 C MET A 7 6.042 -10.380 -16.236 1.00 62.32 C ATOM 89 O MET A 7 5.819 -9.773 -17.283 1.00 44.50 O ATOM 90 CB MET A 7 4.695 -12.339 -17.016 1.00 61.22 C ATOM 91 CG MET A 7 4.960 -13.599 -17.824 1.00 50.33 C ATOM 92 SD MET A 7 3.711 -13.887 -19.092 1.00 74.33 S ATOM 93 CE MET A 7 4.651 -14.835 -20.285 1.00 44.25 C ATOM 0 H MET A 7 6.452 -12.960 -14.449 1.00 43.35 H new ATOM 0 HA MET A 7 6.796 -12.354 -16.557 1.00 21.13 H new ATOM 0 HB2 MET A 7 3.837 -12.508 -16.365 1.00 61.22 H new ATOM 0 HB3 MET A 7 4.424 -11.531 -17.696 1.00 61.22 H new ATOM 0 HG2 MET A 7 5.940 -13.524 -18.295 1.00 50.33 H new ATOM 0 HG3 MET A 7 4.994 -14.456 -17.152 1.00 50.33 H new ATOM 0 HE1 MET A 7 4.013 -15.090 -21.131 1.00 44.25 H new ATOM 0 HE2 MET A 7 5.498 -14.244 -20.634 1.00 44.25 H new ATOM 0 HE3 MET A 7 5.015 -15.750 -19.817 1.00 44.25 H new ATOM 103 N TRP A 8 6.424 -9.777 -15.117 1.00 34.43 N ATOM 104 CA TRP A 8 6.607 -8.331 -15.052 1.00 22.41 C ATOM 105 C TRP A 8 8.089 -7.972 -15.016 1.00 34.33 C ATOM 106 O TRP A 8 8.849 -8.507 -14.209 1.00 51.25 O ATOM 107 CB TRP A 8 5.901 -7.761 -13.822 1.00 44.33 C ATOM 108 CG TRP A 8 4.423 -7.596 -14.008 1.00 72.12 C ATOM 109 CD1 TRP A 8 3.613 -8.328 -14.828 1.00 44.44 C ATOM 110 CD2 TRP A 8 3.579 -6.636 -13.361 1.00 51.33 C ATOM 111 NE1 TRP A 8 2.318 -7.882 -14.732 1.00 14.23 N ATOM 112 CE2 TRP A 8 2.271 -6.845 -13.837 1.00 53.53 C ATOM 113 CE3 TRP A 8 3.802 -5.623 -12.426 1.00 73.15 C ATOM 114 CZ2 TRP A 8 1.191 -6.078 -13.408 1.00 54.31 C ATOM 115 CZ3 TRP A 8 2.731 -4.861 -12.002 1.00 13.31 C ATOM 116 CH2 TRP A 8 1.438 -5.092 -12.492 1.00 23.11 C ATOM 0 H TRP A 8 6.613 -10.266 -14.242 1.00 34.43 H new ATOM 0 HA TRP A 8 6.168 -7.893 -15.948 1.00 22.41 H new ATOM 0 HB2 TRP A 8 6.082 -8.418 -12.971 1.00 44.33 H new ATOM 0 HB3 TRP A 8 6.339 -6.794 -13.576 1.00 44.33 H new ATOM 0 HD1 TRP A 8 3.943 -9.139 -15.460 1.00 44.44 H new ATOM 0 HE1 TRP A 8 1.521 -8.261 -15.243 1.00 14.23 H new ATOM 0 HE3 TRP A 8 4.794 -5.439 -12.041 1.00 73.15 H new ATOM 0 HZ2 TRP A 8 0.194 -6.255 -13.785 1.00 54.31 H new ATOM 0 HZ3 TRP A 8 2.892 -4.074 -11.281 1.00 13.31 H new ATOM 0 HH2 TRP A 8 0.621 -4.480 -12.140 1.00 23.11 H new ATOM 127 N LYS A 9 8.494 -7.061 -15.895 1.00 21.41 N ATOM 128 CA LYS A 9 9.885 -6.629 -15.963 1.00 71.24 C ATOM 129 C LYS A 9 10.398 -6.229 -14.584 1.00 45.12 C ATOM 130 O LYS A 9 9.633 -5.772 -13.733 1.00 22.42 O ATOM 131 CB LYS A 9 10.028 -5.453 -16.932 1.00 71.41 C ATOM 132 CG LYS A 9 9.971 -5.858 -18.394 1.00 42.53 C ATOM 133 CD LYS A 9 8.543 -5.886 -18.912 1.00 21.25 C ATOM 134 CE LYS A 9 8.502 -5.948 -20.431 1.00 65.14 C ATOM 135 NZ LYS A 9 7.110 -5.857 -20.952 1.00 63.20 N1+ ATOM 0 H LYS A 9 7.878 -6.608 -16.570 1.00 21.41 H new ATOM 0 HA LYS A 9 10.482 -7.466 -16.325 1.00 71.24 H new ATOM 0 HB2 LYS A 9 9.236 -4.731 -16.733 1.00 71.41 H new ATOM 0 HB3 LYS A 9 10.975 -4.949 -16.740 1.00 71.41 H new ATOM 0 HG2 LYS A 9 10.561 -5.160 -18.989 1.00 42.53 H new ATOM 0 HG3 LYS A 9 10.423 -6.842 -18.517 1.00 42.53 H new ATOM 0 HD2 LYS A 9 8.021 -6.749 -18.497 1.00 21.25 H new ATOM 0 HD3 LYS A 9 8.013 -4.998 -18.569 1.00 21.25 H new ATOM 0 HE2 LYS A 9 9.098 -5.134 -20.844 1.00 65.14 H new ATOM 0 HE3 LYS A 9 8.956 -6.879 -20.769 1.00 65.14 H new ATOM 0 HZ1 LYS A 9 7.124 -5.903 -21.991 1.00 63.20 H new ATOM 0 HZ2 LYS A 9 6.547 -6.648 -20.578 1.00 63.20 H new ATOM 0 HZ3 LYS A 9 6.685 -4.957 -20.651 1.00 63.20 H new ATOM 149 N CYS A 10 11.697 -6.403 -14.368 1.00 44.41 N ATOM 150 CA CYS A 10 12.314 -6.060 -13.093 1.00 52.21 C ATOM 151 C CYS A 10 13.812 -5.821 -13.259 1.00 12.32 C ATOM 152 O CYS A 10 14.482 -6.514 -14.025 1.00 13.12 O ATOM 153 CB CYS A 10 12.075 -7.173 -12.071 1.00 5.43 C ATOM 154 SG CYS A 10 12.968 -8.720 -12.433 1.00 71.00 S ATOM 0 H CYS A 10 12.344 -6.780 -15.061 1.00 44.41 H new ATOM 0 HA CYS A 10 11.855 -5.139 -12.733 1.00 52.21 H new ATOM 0 HB2 CYS A 10 12.373 -6.816 -11.085 1.00 5.43 H new ATOM 0 HB3 CYS A 10 11.007 -7.385 -12.024 1.00 5.43 H new ATOM 159 N LYS A 11 14.333 -4.836 -12.535 1.00 64.42 N ATOM 160 CA LYS A 11 15.751 -4.505 -12.600 1.00 41.35 C ATOM 161 C LYS A 11 16.549 -5.332 -11.598 1.00 30.14 C ATOM 162 O LYS A 11 17.777 -5.368 -11.647 1.00 31.31 O ATOM 163 CB LYS A 11 15.960 -3.013 -12.327 1.00 1.10 C ATOM 164 CG LYS A 11 15.454 -2.115 -13.442 1.00 23.24 C ATOM 165 CD LYS A 11 15.571 -0.646 -13.071 1.00 22.43 C ATOM 166 CE LYS A 11 14.341 -0.162 -12.318 1.00 23.11 C ATOM 167 NZ LYS A 11 14.585 1.138 -11.634 1.00 11.12 N1+ ATOM 0 H LYS A 11 13.793 -4.253 -11.896 1.00 64.42 H new ATOM 0 HA LYS A 11 16.108 -4.739 -13.603 1.00 41.35 H new ATOM 0 HB2 LYS A 11 15.453 -2.747 -11.399 1.00 1.10 H new ATOM 0 HB3 LYS A 11 17.023 -2.825 -12.175 1.00 1.10 H new ATOM 0 HG2 LYS A 11 16.022 -2.308 -14.352 1.00 23.24 H new ATOM 0 HG3 LYS A 11 14.413 -2.355 -13.659 1.00 23.24 H new ATOM 0 HD2 LYS A 11 16.458 -0.494 -12.456 1.00 22.43 H new ATOM 0 HD3 LYS A 11 15.704 -0.051 -13.974 1.00 22.43 H new ATOM 0 HE2 LYS A 11 13.508 -0.056 -13.013 1.00 23.11 H new ATOM 0 HE3 LYS A 11 14.048 -0.910 -11.582 1.00 23.11 H new ATOM 0 HZ1 LYS A 11 13.723 1.434 -11.132 1.00 11.12 H new ATOM 0 HZ2 LYS A 11 15.363 1.031 -10.952 1.00 11.12 H new ATOM 0 HZ3 LYS A 11 14.840 1.859 -12.339 1.00 11.12 H new ATOM 181 N ASN A 12 15.842 -5.998 -10.690 1.00 51.45 N ATOM 182 CA ASN A 12 16.485 -6.826 -9.676 1.00 3.12 C ATOM 183 C ASN A 12 15.488 -7.802 -9.058 1.00 14.41 C ATOM 184 O ASN A 12 14.313 -7.817 -9.422 1.00 45.02 O ATOM 185 CB ASN A 12 17.100 -5.948 -8.585 1.00 2.42 C ATOM 186 CG ASN A 12 16.238 -4.743 -8.258 1.00 32.43 C ATOM 187 OD1 ASN A 12 15.070 -4.883 -7.893 1.00 31.00 O ATOM 188 ND2 ASN A 12 16.811 -3.552 -8.389 1.00 73.25 N ATOM 0 H ASN A 12 14.824 -5.980 -10.636 1.00 51.45 H new ATOM 0 HA ASN A 12 17.276 -7.400 -10.159 1.00 3.12 H new ATOM 0 HB2 ASN A 12 17.246 -6.543 -7.683 1.00 2.42 H new ATOM 0 HB3 ASN A 12 18.085 -5.610 -8.907 1.00 2.42 H new ATOM 0 HD21 ASN A 12 16.280 -2.705 -8.184 1.00 73.25 H new ATOM 0 HD22 ASN A 12 17.782 -3.484 -8.694 1.00 73.25 H new ATOM 195 N SER A 13 15.967 -8.614 -8.122 1.00 15.42 N ATOM 196 CA SER A 13 15.120 -9.595 -7.456 1.00 2.01 C ATOM 197 C SER A 13 14.260 -8.933 -6.383 1.00 64.12 C ATOM 198 O SER A 13 13.359 -9.554 -5.822 1.00 55.22 O ATOM 199 CB SER A 13 15.976 -10.698 -6.828 1.00 4.24 C ATOM 200 OG SER A 13 16.304 -10.387 -5.485 1.00 14.12 O ATOM 0 H SER A 13 16.937 -8.612 -7.808 1.00 15.42 H new ATOM 0 HA SER A 13 14.462 -10.036 -8.205 1.00 2.01 H new ATOM 0 HB2 SER A 13 15.438 -11.645 -6.864 1.00 4.24 H new ATOM 0 HB3 SER A 13 16.890 -10.828 -7.408 1.00 4.24 H new ATOM 0 HG SER A 13 16.849 -11.108 -5.106 1.00 14.12 H new ATOM 206 N ASN A 14 14.547 -7.665 -6.105 1.00 2.51 N ATOM 207 CA ASN A 14 13.800 -6.916 -5.101 1.00 2.11 C ATOM 208 C ASN A 14 12.408 -6.557 -5.611 1.00 40.21 C ATOM 209 O ASN A 14 11.472 -6.395 -4.828 1.00 72.22 O ATOM 210 CB ASN A 14 14.558 -5.643 -4.717 1.00 71.03 C ATOM 211 CG ASN A 14 15.601 -5.892 -3.643 1.00 13.31 C ATOM 212 OD1 ASN A 14 15.655 -6.972 -3.054 1.00 35.41 O ATOM 213 ND2 ASN A 14 16.434 -4.891 -3.386 1.00 13.12 N ATOM 0 H ASN A 14 15.290 -7.135 -6.560 1.00 2.51 H new ATOM 0 HA ASN A 14 13.692 -7.548 -4.220 1.00 2.11 H new ATOM 0 HB2 ASN A 14 15.043 -5.231 -5.602 1.00 71.03 H new ATOM 0 HB3 ASN A 14 13.849 -4.894 -4.364 1.00 71.03 H new ATOM 0 HD21 ASN A 14 17.157 -4.999 -2.675 1.00 13.12 H new ATOM 0 HD22 ASN A 14 16.351 -4.014 -3.900 1.00 13.12 H new ATOM 220 N ASP A 15 12.280 -6.438 -6.928 1.00 65.41 N ATOM 221 CA ASP A 15 11.002 -6.100 -7.544 1.00 74.11 C ATOM 222 C ASP A 15 9.993 -7.229 -7.355 1.00 3.03 C ATOM 223 O ASP A 15 8.785 -6.994 -7.305 1.00 52.11 O ATOM 224 CB ASP A 15 11.190 -5.812 -9.034 1.00 34.42 C ATOM 225 CG ASP A 15 10.182 -4.811 -9.563 1.00 12.24 C ATOM 226 OD1 ASP A 15 10.280 -3.621 -9.197 1.00 30.12 O ATOM 227 OD2 ASP A 15 9.295 -5.218 -10.341 1.00 11.11 O1- ATOM 0 H ASP A 15 13.045 -6.570 -7.589 1.00 65.41 H new ATOM 0 HA ASP A 15 10.616 -5.206 -7.055 1.00 74.11 H new ATOM 0 HB2 ASP A 15 12.198 -5.432 -9.203 1.00 34.42 H new ATOM 0 HB3 ASP A 15 11.102 -6.743 -9.595 1.00 34.42 H new ATOM 232 N CYS A 16 10.496 -8.455 -7.250 1.00 23.35 N ATOM 233 CA CYS A 16 9.640 -9.620 -7.068 1.00 33.41 C ATOM 234 C CYS A 16 8.848 -9.516 -5.768 1.00 13.44 C ATOM 235 O CYS A 16 9.415 -9.288 -4.699 1.00 13.33 O ATOM 236 CB CYS A 16 10.480 -10.900 -7.065 1.00 65.34 C ATOM 237 SG CYS A 16 11.262 -11.280 -8.666 1.00 62.13 S ATOM 0 H CYS A 16 11.493 -8.667 -7.288 1.00 23.35 H new ATOM 0 HA CYS A 16 8.936 -9.656 -7.900 1.00 33.41 H new ATOM 0 HB2 CYS A 16 11.257 -10.810 -6.306 1.00 65.34 H new ATOM 0 HB3 CYS A 16 9.846 -11.737 -6.775 1.00 65.34 H new ATOM 242 N CYS A 17 7.534 -9.684 -5.868 1.00 51.51 N ATOM 243 CA CYS A 17 6.663 -9.609 -4.702 1.00 14.30 C ATOM 244 C CYS A 17 6.817 -10.849 -3.826 1.00 34.03 C ATOM 245 O CYS A 17 7.313 -10.771 -2.702 1.00 53.55 O ATOM 246 CB CYS A 17 5.204 -9.459 -5.138 1.00 32.13 C ATOM 247 SG CYS A 17 4.061 -9.043 -3.781 1.00 71.00 S ATOM 0 H CYS A 17 7.049 -9.873 -6.745 1.00 51.51 H new ATOM 0 HA CYS A 17 6.954 -8.735 -4.119 1.00 14.30 H new ATOM 0 HB2 CYS A 17 5.142 -8.684 -5.901 1.00 32.13 H new ATOM 0 HB3 CYS A 17 4.877 -10.390 -5.602 1.00 32.13 H new ATOM 252 N LYS A 18 6.390 -11.993 -4.349 1.00 2.41 N ATOM 253 CA LYS A 18 6.481 -13.251 -3.618 1.00 32.05 C ATOM 254 C LYS A 18 6.422 -14.440 -4.571 1.00 15.02 C ATOM 255 O LYS A 18 5.623 -14.460 -5.507 1.00 34.32 O ATOM 256 CB LYS A 18 5.351 -13.351 -2.590 1.00 73.25 C ATOM 257 CG LYS A 18 5.755 -14.060 -1.310 1.00 5.22 C ATOM 258 CD LYS A 18 6.729 -13.227 -0.495 1.00 54.05 C ATOM 259 CE LYS A 18 6.004 -12.344 0.510 1.00 51.15 C ATOM 260 NZ LYS A 18 6.943 -11.733 1.491 1.00 61.42 N1+ ATOM 0 H LYS A 18 5.977 -12.075 -5.278 1.00 2.41 H new ATOM 0 HA LYS A 18 7.439 -13.271 -3.099 1.00 32.05 H new ATOM 0 HB2 LYS A 18 5.004 -12.347 -2.345 1.00 73.25 H new ATOM 0 HB3 LYS A 18 4.509 -13.879 -3.038 1.00 73.25 H new ATOM 0 HG2 LYS A 18 4.867 -14.270 -0.714 1.00 5.22 H new ATOM 0 HG3 LYS A 18 6.211 -15.020 -1.553 1.00 5.22 H new ATOM 0 HD2 LYS A 18 7.421 -13.885 0.030 1.00 54.05 H new ATOM 0 HD3 LYS A 18 7.325 -12.606 -1.163 1.00 54.05 H new ATOM 0 HE2 LYS A 18 5.468 -11.556 -0.019 1.00 51.15 H new ATOM 0 HE3 LYS A 18 5.258 -12.935 1.041 1.00 51.15 H new ATOM 0 HZ1 LYS A 18 6.410 -11.139 2.158 1.00 61.42 H new ATOM 0 HZ2 LYS A 18 7.436 -12.485 2.014 1.00 61.42 H new ATOM 0 HZ3 LYS A 18 7.640 -11.148 0.987 1.00 61.42 H new ATOM 274 N ASP A 19 7.272 -15.431 -4.327 1.00 60.05 N ATOM 275 CA ASP A 19 7.315 -16.626 -5.162 1.00 34.00 C ATOM 276 C ASP A 19 7.769 -16.283 -6.578 1.00 62.31 C ATOM 277 O ASP A 19 7.530 -17.041 -7.519 1.00 74.31 O ATOM 278 CB ASP A 19 5.941 -17.296 -5.202 1.00 44.15 C ATOM 279 CG ASP A 19 6.035 -18.798 -5.382 1.00 0.10 C ATOM 280 OD1 ASP A 19 6.305 -19.499 -4.385 1.00 21.34 O1- ATOM 281 OD2 ASP A 19 5.838 -19.273 -6.520 1.00 31.11 O ATOM 0 H ASP A 19 7.941 -15.431 -3.557 1.00 60.05 H new ATOM 0 HA ASP A 19 8.035 -17.318 -4.726 1.00 34.00 H new ATOM 0 HB2 ASP A 19 5.406 -17.076 -4.278 1.00 44.15 H new ATOM 0 HB3 ASP A 19 5.356 -16.871 -6.018 1.00 44.15 H new ATOM 286 N LEU A 20 8.423 -15.136 -6.723 1.00 15.45 N ATOM 287 CA LEU A 20 8.908 -14.691 -8.025 1.00 3.34 C ATOM 288 C LEU A 20 10.417 -14.463 -7.994 1.00 15.22 C ATOM 289 O LEU A 20 10.992 -14.187 -6.941 1.00 54.12 O ATOM 290 CB LEU A 20 8.195 -13.405 -8.445 1.00 32.33 C ATOM 291 CG LEU A 20 6.920 -13.583 -9.270 1.00 1.30 C ATOM 292 CD1 LEU A 20 6.140 -14.797 -8.790 1.00 64.44 C ATOM 293 CD2 LEU A 20 6.059 -12.331 -9.199 1.00 74.21 C ATOM 0 H LEU A 20 8.630 -14.497 -5.955 1.00 15.45 H new ATOM 0 HA LEU A 20 8.691 -15.473 -8.753 1.00 3.34 H new ATOM 0 HB2 LEU A 20 7.946 -12.841 -7.546 1.00 32.33 H new ATOM 0 HB3 LEU A 20 8.894 -12.797 -9.020 1.00 32.33 H new ATOM 0 HG LEU A 20 7.203 -13.746 -10.310 1.00 1.30 H new ATOM 0 HD11 LEU A 20 5.236 -14.908 -9.388 1.00 64.44 H new ATOM 0 HD12 LEU A 20 6.756 -15.690 -8.894 1.00 64.44 H new ATOM 0 HD13 LEU A 20 5.868 -14.664 -7.743 1.00 64.44 H new ATOM 0 HD21 LEU A 20 5.156 -12.476 -9.792 1.00 74.21 H new ATOM 0 HD22 LEU A 20 5.785 -12.136 -8.162 1.00 74.21 H new ATOM 0 HD23 LEU A 20 6.618 -11.482 -9.592 1.00 74.21 H new ATOM 305 N VAL A 21 11.051 -14.578 -9.156 1.00 12.02 N ATOM 306 CA VAL A 21 12.492 -14.382 -9.263 1.00 44.43 C ATOM 307 C VAL A 21 12.855 -13.675 -10.564 1.00 71.53 C ATOM 308 O VAL A 21 12.445 -14.095 -11.646 1.00 64.04 O ATOM 309 CB VAL A 21 13.249 -15.721 -9.190 1.00 20.32 C ATOM 310 CG1 VAL A 21 13.099 -16.345 -7.811 1.00 31.34 C ATOM 311 CG2 VAL A 21 12.754 -16.671 -10.270 1.00 70.34 C ATOM 0 H VAL A 21 10.590 -14.806 -10.037 1.00 12.02 H new ATOM 0 HA VAL A 21 12.790 -13.760 -8.419 1.00 44.43 H new ATOM 0 HB VAL A 21 14.308 -15.530 -9.363 1.00 20.32 H new ATOM 0 HG11 VAL A 21 13.641 -17.290 -7.779 1.00 31.34 H new ATOM 0 HG12 VAL A 21 13.505 -15.668 -7.059 1.00 31.34 H new ATOM 0 HG13 VAL A 21 12.044 -16.524 -7.606 1.00 31.34 H new ATOM 0 HG21 VAL A 21 13.299 -17.612 -10.204 1.00 70.34 H new ATOM 0 HG22 VAL A 21 11.689 -16.858 -10.130 1.00 70.34 H new ATOM 0 HG23 VAL A 21 12.918 -16.224 -11.251 1.00 70.34 H new ATOM 321 N CYS A 22 13.627 -12.600 -10.452 1.00 50.54 N ATOM 322 CA CYS A 22 14.046 -11.833 -11.620 1.00 71.21 C ATOM 323 C CYS A 22 14.875 -12.697 -12.567 1.00 73.43 C ATOM 324 O CYS A 22 15.985 -13.112 -12.235 1.00 44.52 O ATOM 325 CB CYS A 22 14.856 -10.609 -11.188 1.00 74.43 C ATOM 326 SG CYS A 22 14.870 -9.259 -12.411 1.00 14.40 S ATOM 0 H CYS A 22 13.976 -12.239 -9.564 1.00 50.54 H new ATOM 0 HA CYS A 22 13.152 -11.501 -12.147 1.00 71.21 H new ATOM 0 HB2 CYS A 22 14.451 -10.231 -10.250 1.00 74.43 H new ATOM 0 HB3 CYS A 22 15.883 -10.917 -10.991 1.00 74.43 H new ATOM 331 N SER A 23 14.327 -12.961 -13.749 1.00 64.24 N ATOM 332 CA SER A 23 15.013 -13.777 -14.744 1.00 31.22 C ATOM 333 C SER A 23 15.469 -12.925 -15.925 1.00 73.33 C ATOM 334 O SER A 23 14.650 -12.419 -16.691 1.00 61.23 O ATOM 335 CB SER A 23 14.097 -14.900 -15.234 1.00 40.14 C ATOM 336 OG SER A 23 14.396 -16.123 -14.585 1.00 31.01 O ATOM 0 H SER A 23 13.410 -12.622 -14.041 1.00 64.24 H new ATOM 0 HA SER A 23 15.893 -14.215 -14.273 1.00 31.22 H new ATOM 0 HB2 SER A 23 13.057 -14.632 -15.049 1.00 40.14 H new ATOM 0 HB3 SER A 23 14.208 -15.020 -16.312 1.00 40.14 H new ATOM 0 HG SER A 23 14.188 -16.870 -15.184 1.00 31.01 H new ATOM 342 N SER A 24 16.782 -12.772 -16.063 1.00 1.30 N ATOM 343 CA SER A 24 17.348 -11.978 -17.148 1.00 51.40 C ATOM 344 C SER A 24 17.086 -12.638 -18.498 1.00 24.35 C ATOM 345 O SER A 24 17.237 -12.012 -19.547 1.00 53.40 O ATOM 346 CB SER A 24 18.853 -11.793 -16.941 1.00 44.52 C ATOM 347 OG SER A 24 19.421 -11.026 -17.988 1.00 33.02 O ATOM 0 H SER A 24 17.473 -13.187 -15.438 1.00 1.30 H new ATOM 0 HA SER A 24 16.865 -11.001 -17.141 1.00 51.40 H new ATOM 0 HB2 SER A 24 19.034 -11.300 -15.986 1.00 44.52 H new ATOM 0 HB3 SER A 24 19.339 -12.767 -16.895 1.00 44.52 H new ATOM 0 HG SER A 24 18.852 -11.086 -18.784 1.00 33.02 H new ATOM 353 N ARG A 25 16.694 -13.908 -18.463 1.00 75.21 N ATOM 354 CA ARG A 25 16.412 -14.654 -19.683 1.00 43.25 C ATOM 355 C ARG A 25 15.141 -14.140 -20.354 1.00 61.22 C ATOM 356 O ARG A 25 15.124 -13.880 -21.556 1.00 1.33 O ATOM 357 CB ARG A 25 16.271 -16.145 -19.373 1.00 4.34 C ATOM 358 CG ARG A 25 15.580 -16.934 -20.473 1.00 65.22 C ATOM 359 CD ARG A 25 15.847 -18.426 -20.342 1.00 1.10 C ATOM 360 NE ARG A 25 15.303 -19.181 -21.467 1.00 14.51 N ATOM 361 CZ ARG A 25 15.544 -20.471 -21.672 1.00 61.34 C ATOM 362 NH1 ARG A 25 16.317 -21.145 -20.832 1.00 4.04 N1+ ATOM 363 NH2 ARG A 25 15.013 -21.088 -22.719 1.00 71.15 N ATOM 0 H ARG A 25 16.565 -14.441 -17.603 1.00 75.21 H new ATOM 0 HA ARG A 25 17.247 -14.510 -20.368 1.00 43.25 H new ATOM 0 HB2 ARG A 25 17.261 -16.567 -19.202 1.00 4.34 H new ATOM 0 HB3 ARG A 25 15.710 -16.263 -18.446 1.00 4.34 H new ATOM 0 HG2 ARG A 25 14.506 -16.751 -20.434 1.00 65.22 H new ATOM 0 HG3 ARG A 25 15.928 -16.585 -21.445 1.00 65.22 H new ATOM 0 HD2 ARG A 25 16.921 -18.597 -20.276 1.00 1.10 H new ATOM 0 HD3 ARG A 25 15.408 -18.792 -19.414 1.00 1.10 H new ATOM 0 HE ARG A 25 14.705 -18.691 -22.132 1.00 14.51 H new ATOM 0 HH11 ARG A 25 16.728 -20.673 -20.027 1.00 4.04 H new ATOM 0 HH12 ARG A 25 16.501 -22.136 -20.991 1.00 4.04 H new ATOM 0 HH21 ARG A 25 14.419 -20.572 -23.368 1.00 71.15 H new ATOM 0 HH22 ARG A 25 15.199 -22.079 -22.875 1.00 71.15 H new ATOM 377 N TRP A 26 14.079 -14.000 -19.568 1.00 21.33 N ATOM 378 CA TRP A 26 12.804 -13.519 -20.085 1.00 11.24 C ATOM 379 C TRP A 26 12.682 -12.008 -19.914 1.00 12.14 C ATOM 380 O TRP A 26 11.718 -11.397 -20.375 1.00 65.35 O ATOM 381 CB TRP A 26 11.644 -14.219 -19.375 1.00 62.44 C ATOM 382 CG TRP A 26 11.872 -15.687 -19.174 1.00 50.52 C ATOM 383 CD1 TRP A 26 12.329 -16.298 -18.042 1.00 3.34 C ATOM 384 CD2 TRP A 26 11.652 -16.727 -20.134 1.00 24.03 C ATOM 385 NE1 TRP A 26 12.408 -17.656 -18.240 1.00 52.52 N ATOM 386 CE2 TRP A 26 11.998 -17.944 -19.514 1.00 21.43 C ATOM 387 CE3 TRP A 26 11.197 -16.749 -21.455 1.00 45.11 C ATOM 388 CZ2 TRP A 26 11.902 -19.167 -20.172 1.00 0.31 C ATOM 389 CZ3 TRP A 26 11.103 -17.963 -22.107 1.00 40.20 C ATOM 390 CH2 TRP A 26 11.454 -19.160 -21.465 1.00 42.31 C ATOM 0 H TRP A 26 14.076 -14.213 -18.570 1.00 21.33 H new ATOM 0 HA TRP A 26 12.762 -13.751 -21.149 1.00 11.24 H new ATOM 0 HB2 TRP A 26 11.482 -13.747 -18.406 1.00 62.44 H new ATOM 0 HB3 TRP A 26 10.732 -14.076 -19.955 1.00 62.44 H new ATOM 0 HD1 TRP A 26 12.590 -15.789 -17.126 1.00 3.34 H new ATOM 0 HE1 TRP A 26 12.721 -18.338 -17.550 1.00 52.52 H new ATOM 0 HE3 TRP A 26 10.924 -15.833 -21.957 1.00 45.11 H new ATOM 0 HZ2 TRP A 26 12.172 -20.089 -19.679 1.00 0.31 H new ATOM 0 HZ3 TRP A 26 10.753 -17.991 -23.128 1.00 40.20 H new ATOM 0 HH2 TRP A 26 11.369 -20.094 -22.001 1.00 42.31 H new ATOM 401 N LYS A 27 13.666 -11.411 -19.250 1.00 43.14 N ATOM 402 CA LYS A 27 13.670 -9.971 -19.019 1.00 71.25 C ATOM 403 C LYS A 27 12.575 -9.574 -18.034 1.00 75.02 C ATOM 404 O LYS A 27 12.103 -8.437 -18.041 1.00 43.34 O ATOM 405 CB LYS A 27 13.478 -9.222 -20.340 1.00 41.51 C ATOM 406 CG LYS A 27 14.305 -9.784 -21.483 1.00 33.01 C ATOM 407 CD LYS A 27 15.795 -9.646 -21.215 1.00 24.01 C ATOM 408 CE LYS A 27 16.278 -8.226 -21.469 1.00 21.54 C ATOM 409 NZ LYS A 27 16.583 -7.994 -22.909 1.00 72.21 N1+ ATOM 0 H LYS A 27 14.471 -11.902 -18.862 1.00 43.14 H new ATOM 0 HA LYS A 27 14.635 -9.700 -18.591 1.00 71.25 H new ATOM 0 HB2 LYS A 27 12.424 -9.253 -20.616 1.00 41.51 H new ATOM 0 HB3 LYS A 27 13.739 -8.174 -20.195 1.00 41.51 H new ATOM 0 HG2 LYS A 27 14.057 -10.835 -21.630 1.00 33.01 H new ATOM 0 HG3 LYS A 27 14.051 -9.264 -22.407 1.00 33.01 H new ATOM 0 HD2 LYS A 27 16.007 -9.924 -20.183 1.00 24.01 H new ATOM 0 HD3 LYS A 27 16.346 -10.338 -21.852 1.00 24.01 H new ATOM 0 HE2 LYS A 27 15.516 -7.519 -21.140 1.00 21.54 H new ATOM 0 HE3 LYS A 27 17.170 -8.034 -20.873 1.00 21.54 H new ATOM 0 HZ1 LYS A 27 16.909 -7.015 -23.042 1.00 72.21 H new ATOM 0 HZ2 LYS A 27 17.328 -8.652 -23.216 1.00 72.21 H new ATOM 0 HZ3 LYS A 27 15.725 -8.153 -23.475 1.00 72.21 H new ATOM 423 N TRP A 28 12.177 -10.518 -17.189 1.00 25.15 N ATOM 424 CA TRP A 28 11.138 -10.266 -16.196 1.00 74.44 C ATOM 425 C TRP A 28 11.117 -11.365 -15.139 1.00 44.12 C ATOM 426 O TRP A 28 11.757 -12.404 -15.298 1.00 32.41 O ATOM 427 CB TRP A 28 9.771 -10.165 -16.874 1.00 20.43 C ATOM 428 CG TRP A 28 9.382 -11.408 -17.615 1.00 62.43 C ATOM 429 CD1 TRP A 28 9.296 -12.672 -17.106 1.00 11.34 C ATOM 430 CD2 TRP A 28 9.030 -11.505 -18.999 1.00 52.54 C ATOM 431 NE1 TRP A 28 8.912 -13.550 -18.092 1.00 72.13 N ATOM 432 CE2 TRP A 28 8.741 -12.858 -19.261 1.00 45.42 C ATOM 433 CE3 TRP A 28 8.929 -10.581 -20.042 1.00 64.25 C ATOM 434 CZ2 TRP A 28 8.359 -13.307 -20.523 1.00 13.35 C ATOM 435 CZ3 TRP A 28 8.550 -11.027 -21.294 1.00 13.32 C ATOM 436 CH2 TRP A 28 8.269 -12.380 -21.526 1.00 71.13 C ATOM 0 H TRP A 28 12.557 -11.464 -17.171 1.00 25.15 H new ATOM 0 HA TRP A 28 11.362 -9.320 -15.703 1.00 74.44 H new ATOM 0 HB2 TRP A 28 9.014 -9.949 -16.120 1.00 20.43 H new ATOM 0 HB3 TRP A 28 9.779 -9.324 -17.568 1.00 20.43 H new ATOM 0 HD1 TRP A 28 9.500 -12.942 -16.080 1.00 11.34 H new ATOM 0 HE1 TRP A 28 8.777 -14.554 -17.972 1.00 72.13 H new ATOM 0 HE3 TRP A 28 9.143 -9.536 -19.873 1.00 64.25 H new ATOM 0 HZ2 TRP A 28 8.142 -14.349 -20.704 1.00 13.35 H new ATOM 0 HZ3 TRP A 28 8.469 -10.321 -22.107 1.00 13.32 H new ATOM 0 HH2 TRP A 28 7.976 -12.698 -22.516 1.00 71.13 H new ATOM 447 N CYS A 29 10.377 -11.127 -14.061 1.00 34.14 N ATOM 448 CA CYS A 29 10.272 -12.097 -12.977 1.00 4.32 C ATOM 449 C CYS A 29 9.475 -13.321 -13.418 1.00 65.42 C ATOM 450 O CYS A 29 8.446 -13.199 -14.082 1.00 54.55 O ATOM 451 CB CYS A 29 9.610 -11.457 -11.754 1.00 2.32 C ATOM 452 SG CYS A 29 10.789 -10.818 -10.521 1.00 13.01 S ATOM 0 H CYS A 29 9.841 -10.271 -13.915 1.00 34.14 H new ATOM 0 HA CYS A 29 11.279 -12.418 -12.711 1.00 4.32 H new ATOM 0 HB2 CYS A 29 8.970 -10.640 -12.086 1.00 2.32 H new ATOM 0 HB3 CYS A 29 8.964 -12.194 -11.276 1.00 2.32 H new ATOM 457 N VAL A 30 9.957 -14.502 -13.043 1.00 54.32 N ATOM 458 CA VAL A 30 9.290 -15.748 -13.398 1.00 70.23 C ATOM 459 C VAL A 30 9.002 -16.589 -12.160 1.00 25.44 C ATOM 460 O VAL A 30 9.690 -16.474 -11.144 1.00 2.32 O ATOM 461 CB VAL A 30 10.136 -16.577 -14.383 1.00 41.32 C ATOM 462 CG1 VAL A 30 10.118 -15.946 -15.766 1.00 55.45 C ATOM 463 CG2 VAL A 30 11.562 -16.718 -13.871 1.00 33.45 C ATOM 0 H VAL A 30 10.808 -14.621 -12.493 1.00 54.32 H new ATOM 0 HA VAL A 30 8.349 -15.478 -13.877 1.00 70.23 H new ATOM 0 HB VAL A 30 9.701 -17.573 -14.460 1.00 41.32 H new ATOM 0 HG11 VAL A 30 10.721 -16.546 -16.448 1.00 55.45 H new ATOM 0 HG12 VAL A 30 9.092 -15.902 -16.132 1.00 55.45 H new ATOM 0 HG13 VAL A 30 10.528 -14.937 -15.711 1.00 55.45 H new ATOM 0 HG21 VAL A 30 12.146 -17.306 -14.579 1.00 33.45 H new ATOM 0 HG22 VAL A 30 12.010 -15.730 -13.764 1.00 33.45 H new ATOM 0 HG23 VAL A 30 11.553 -17.219 -12.903 1.00 33.45 H new ATOM 473 N LEU A 31 7.982 -17.436 -12.250 1.00 4.15 N ATOM 474 CA LEU A 31 7.602 -18.298 -11.136 1.00 75.23 C ATOM 475 C LEU A 31 8.787 -19.137 -10.669 1.00 50.02 C ATOM 476 O LEU A 31 9.284 -19.991 -11.403 1.00 22.54 O ATOM 477 CB LEU A 31 6.445 -19.212 -11.545 1.00 61.45 C ATOM 478 CG LEU A 31 5.067 -18.832 -11.002 1.00 2.24 C ATOM 479 CD1 LEU A 31 5.057 -18.896 -9.482 1.00 35.22 C ATOM 480 CD2 LEU A 31 4.667 -17.445 -11.482 1.00 41.33 C ATOM 0 H LEU A 31 7.403 -17.544 -13.083 1.00 4.15 H new ATOM 0 HA LEU A 31 7.281 -17.663 -10.310 1.00 75.23 H new ATOM 0 HB2 LEU A 31 6.392 -19.233 -12.633 1.00 61.45 H new ATOM 0 HB3 LEU A 31 6.676 -20.226 -11.218 1.00 61.45 H new ATOM 0 HG LEU A 31 4.338 -19.549 -11.381 1.00 2.24 H new ATOM 0 HD11 LEU A 31 4.069 -18.623 -9.113 1.00 35.22 H new ATOM 0 HD12 LEU A 31 5.298 -19.909 -9.159 1.00 35.22 H new ATOM 0 HD13 LEU A 31 5.798 -18.203 -9.084 1.00 35.22 H new ATOM 0 HD21 LEU A 31 3.684 -17.192 -11.085 1.00 41.33 H new ATOM 0 HD22 LEU A 31 5.397 -16.715 -11.134 1.00 41.33 H new ATOM 0 HD23 LEU A 31 4.633 -17.433 -12.571 1.00 41.33 H new ATOM 492 N ALA A 32 9.233 -18.891 -9.442 1.00 4.33 N ATOM 493 CA ALA A 32 10.356 -19.626 -8.874 1.00 15.15 C ATOM 494 C ALA A 32 10.121 -21.131 -8.951 1.00 55.54 C ATOM 495 O ALA A 32 8.982 -21.586 -9.050 1.00 73.11 O ATOM 496 CB ALA A 32 10.593 -19.198 -7.433 1.00 71.52 C ATOM 0 H ALA A 32 8.833 -18.187 -8.821 1.00 4.33 H new ATOM 0 HA ALA A 32 11.245 -19.393 -9.460 1.00 15.15 H new ATOM 0 HB1 ALA A 32 11.435 -19.755 -7.022 1.00 71.52 H new ATOM 0 HB2 ALA A 32 10.814 -18.131 -7.402 1.00 71.52 H new ATOM 0 HB3 ALA A 32 9.700 -19.401 -6.842 1.00 71.52 H new ATOM 502 N SER A 33 11.206 -21.897 -8.902 1.00 5.52 N ATOM 503 CA SER A 33 11.118 -23.352 -8.969 1.00 3.12 C ATOM 504 C SER A 33 10.760 -23.938 -7.607 1.00 20.44 C ATOM 505 O SER A 33 10.923 -23.301 -6.567 1.00 14.20 O ATOM 506 CB SER A 33 12.441 -23.942 -9.459 1.00 12.34 C ATOM 507 OG SER A 33 12.461 -24.045 -10.873 1.00 42.23 O ATOM 0 H SER A 33 12.156 -21.535 -8.816 1.00 5.52 H new ATOM 0 HA SER A 33 10.329 -23.611 -9.675 1.00 3.12 H new ATOM 0 HB2 SER A 33 13.268 -23.315 -9.125 1.00 12.34 H new ATOM 0 HB3 SER A 33 12.589 -24.927 -9.017 1.00 12.34 H new ATOM 0 HG SER A 33 13.318 -24.423 -11.161 1.00 42.23 H new