USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 144 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.33) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.349 F(o=-1.8,f=-0.35) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -0.31 (180deg=-1.34!) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 6.783 -4.299 -2.856 1.00 73.34 N ATOM 33 CA TRP A 3 7.192 -4.783 -4.170 1.00 25.41 C ATOM 34 C TRP A 3 8.003 -6.069 -4.048 1.00 1.13 C ATOM 35 O TRP A 3 7.721 -7.059 -4.723 1.00 21.34 O ATOM 36 CB TRP A 3 8.012 -3.716 -4.896 1.00 44.05 C ATOM 37 CG TRP A 3 7.176 -2.780 -5.715 1.00 40.40 C ATOM 38 CD1 TRP A 3 7.065 -1.428 -5.556 1.00 1.21 C ATOM 39 CD2 TRP A 3 6.333 -3.126 -6.819 1.00 34.22 C ATOM 40 NE1 TRP A 3 6.203 -0.913 -6.494 1.00 64.14 N ATOM 41 CE2 TRP A 3 5.741 -1.934 -7.282 1.00 23.44 C ATOM 42 CE3 TRP A 3 6.021 -4.327 -7.463 1.00 11.34 C ATOM 43 CZ2 TRP A 3 4.857 -1.911 -8.357 1.00 33.24 C ATOM 44 CZ3 TRP A 3 5.143 -4.302 -8.529 1.00 74.11 C ATOM 45 CH2 TRP A 3 4.569 -3.101 -8.968 1.00 63.21 C ATOM 0 HA TRP A 3 6.293 -4.996 -4.748 1.00 25.41 H new ATOM 0 HB2 TRP A 3 8.577 -3.140 -4.163 1.00 44.05 H new ATOM 0 HB3 TRP A 3 8.738 -4.205 -5.545 1.00 44.05 H new ATOM 0 HD1 TRP A 3 7.579 -0.849 -4.803 1.00 1.21 H new ATOM 0 HE1 TRP A 3 5.948 0.070 -6.588 1.00 64.14 H new ATOM 0 HE3 TRP A 3 6.459 -5.258 -7.133 1.00 11.34 H new ATOM 0 HZ2 TRP A 3 4.414 -0.986 -8.697 1.00 33.24 H new ATOM 0 HZ3 TRP A 3 4.894 -5.224 -9.033 1.00 74.11 H new ATOM 0 HH2 TRP A 3 3.886 -3.115 -9.805 1.00 63.21 H new ATOM 56 N LYS A 4 9.011 -6.048 -3.183 1.00 3.44 N ATOM 57 CA LYS A 4 9.863 -7.212 -2.970 1.00 73.13 C ATOM 58 C LYS A 4 9.031 -8.431 -2.584 1.00 0.03 C ATOM 59 O LYS A 4 9.434 -9.569 -2.823 1.00 54.20 O ATOM 60 CB LYS A 4 10.898 -6.921 -1.881 1.00 35.20 C ATOM 61 CG LYS A 4 12.186 -6.318 -2.412 1.00 24.10 C ATOM 62 CD LYS A 4 12.102 -4.803 -2.491 1.00 10.00 C ATOM 63 CE LYS A 4 13.476 -4.177 -2.677 1.00 32.21 C ATOM 64 NZ LYS A 4 13.426 -2.692 -2.583 1.00 10.23 N ATOM 0 H LYS A 4 9.258 -5.236 -2.617 1.00 3.44 H new ATOM 0 HA LYS A 4 10.381 -7.428 -3.905 1.00 73.13 H new ATOM 0 HB2 LYS A 4 10.462 -6.240 -1.150 1.00 35.20 H new ATOM 0 HB3 LYS A 4 11.130 -7.847 -1.355 1.00 35.20 H new ATOM 0 HG2 LYS A 4 13.016 -6.604 -1.766 1.00 24.10 H new ATOM 0 HG3 LYS A 4 12.398 -6.724 -3.401 1.00 24.10 H new ATOM 0 HD2 LYS A 4 11.455 -4.516 -3.320 1.00 10.00 H new ATOM 0 HD3 LYS A 4 11.644 -4.415 -1.581 1.00 10.00 H new ATOM 0 HE2 LYS A 4 14.158 -4.566 -1.921 1.00 32.21 H new ATOM 0 HE3 LYS A 4 13.878 -4.466 -3.648 1.00 32.21 H new ATOM 0 HZ1 LYS A 4 14.382 -2.303 -2.715 1.00 10.23 H new ATOM 0 HZ2 LYS A 4 12.795 -2.318 -3.321 1.00 10.23 H new ATOM 0 HZ3 LYS A 4 13.066 -2.415 -1.647 1.00 10.23 H new ATOM 78 N GLU A 5 7.869 -8.184 -1.986 1.00 43.14 N ATOM 79 CA GLU A 5 6.982 -9.263 -1.568 1.00 53.41 C ATOM 80 C GLU A 5 6.194 -9.810 -2.755 1.00 22.32 C ATOM 81 O GLU A 5 5.819 -10.983 -2.778 1.00 1.44 O ATOM 82 CB GLU A 5 6.018 -8.770 -0.486 1.00 43.44 C ATOM 83 CG GLU A 5 6.665 -8.614 0.880 1.00 71.32 C ATOM 84 CD GLU A 5 6.855 -9.941 1.589 1.00 3.13 C ATOM 85 OE1 GLU A 5 7.961 -10.512 1.490 1.00 25.43 O ATOM 86 OE2 GLU A 5 5.899 -10.408 2.243 1.00 41.53 O ATOM 0 H GLU A 5 7.521 -7.248 -1.781 1.00 43.14 H new ATOM 0 HA GLU A 5 7.596 -10.066 -1.160 1.00 53.41 H new ATOM 0 HB2 GLU A 5 5.601 -7.811 -0.793 1.00 43.44 H new ATOM 0 HB3 GLU A 5 5.186 -9.469 -0.407 1.00 43.44 H new ATOM 0 HG2 GLU A 5 7.633 -8.125 0.766 1.00 71.32 H new ATOM 0 HG3 GLU A 5 6.049 -7.961 1.498 1.00 71.32 H new ATOM 93 N VAL A 6 5.946 -8.953 -3.740 1.00 4.53 N ATOM 94 CA VAL A 6 5.204 -9.349 -4.930 1.00 61.23 C ATOM 95 C VAL A 6 6.006 -10.332 -5.776 1.00 43.41 C ATOM 96 O VAL A 6 5.467 -11.315 -6.284 1.00 22.13 O ATOM 97 CB VAL A 6 4.834 -8.129 -5.794 1.00 10.55 C ATOM 98 CG1 VAL A 6 3.997 -8.554 -6.990 1.00 32.51 C ATOM 99 CG2 VAL A 6 4.098 -7.090 -4.960 1.00 22.41 C ATOM 0 H VAL A 6 6.249 -7.979 -3.737 1.00 4.53 H new ATOM 0 HA VAL A 6 4.289 -9.831 -4.586 1.00 61.23 H new ATOM 0 HB VAL A 6 5.754 -7.678 -6.167 1.00 10.55 H new ATOM 0 HG11 VAL A 6 3.746 -7.678 -7.588 1.00 32.51 H new ATOM 0 HG12 VAL A 6 4.564 -9.259 -7.599 1.00 32.51 H new ATOM 0 HG13 VAL A 6 3.081 -9.031 -6.642 1.00 32.51 H new ATOM 0 HG21 VAL A 6 3.844 -6.235 -5.586 1.00 22.41 H new ATOM 0 HG22 VAL A 6 3.185 -7.528 -4.556 1.00 22.41 H new ATOM 0 HG23 VAL A 6 4.737 -6.763 -4.140 1.00 22.41 H new ATOM 109 N VAL A 7 7.299 -10.059 -5.924 1.00 20.05 N ATOM 110 CA VAL A 7 8.177 -10.920 -6.707 1.00 4.32 C ATOM 111 C VAL A 7 8.247 -12.321 -6.111 1.00 25.30 C ATOM 112 O VAL A 7 8.336 -13.311 -6.837 1.00 42.33 O ATOM 113 CB VAL A 7 9.601 -10.339 -6.793 1.00 42.32 C ATOM 114 CG1 VAL A 7 10.457 -11.161 -7.745 1.00 54.33 C ATOM 115 CG2 VAL A 7 9.556 -8.881 -7.227 1.00 61.40 C ATOM 0 H VAL A 7 7.761 -9.248 -5.512 1.00 20.05 H new ATOM 0 HA VAL A 7 7.754 -10.976 -7.710 1.00 4.32 H new ATOM 0 HB VAL A 7 10.054 -10.386 -5.803 1.00 42.32 H new ATOM 0 HG11 VAL A 7 11.459 -10.735 -7.793 1.00 54.33 H new ATOM 0 HG12 VAL A 7 10.516 -12.189 -7.386 1.00 54.33 H new ATOM 0 HG13 VAL A 7 10.010 -11.149 -8.739 1.00 54.33 H new ATOM 0 HG21 VAL A 7 10.571 -8.486 -7.283 1.00 61.40 H new ATOM 0 HG22 VAL A 7 9.084 -8.807 -8.207 1.00 61.40 H new ATOM 0 HG23 VAL A 7 8.981 -8.303 -6.503 1.00 61.40 H new ATOM 125 N GLN A 8 8.207 -12.397 -4.785 1.00 35.23 N ATOM 126 CA GLN A 8 8.266 -13.678 -4.091 1.00 74.52 C ATOM 127 C GLN A 8 7.161 -14.612 -4.576 1.00 41.44 C ATOM 128 O GLN A 8 7.294 -15.833 -4.512 1.00 3.22 O ATOM 129 CB GLN A 8 8.147 -13.471 -2.580 1.00 52.44 C ATOM 130 CG GLN A 8 8.294 -14.752 -1.776 1.00 74.45 C ATOM 131 CD GLN A 8 9.727 -15.242 -1.715 1.00 2.43 C ATOM 132 OE1 GLN A 8 10.547 -14.705 -0.969 1.00 32.14 O ATOM 133 NE2 GLN A 8 10.038 -16.266 -2.501 1.00 11.23 N ATOM 0 H GLN A 8 8.134 -11.587 -4.170 1.00 35.23 H new ATOM 0 HA GLN A 8 9.229 -14.137 -4.313 1.00 74.52 H new ATOM 0 HB2 GLN A 8 8.909 -12.761 -2.258 1.00 52.44 H new ATOM 0 HB3 GLN A 8 7.179 -13.022 -2.359 1.00 52.44 H new ATOM 0 HG2 GLN A 8 7.928 -14.585 -0.763 1.00 74.45 H new ATOM 0 HG3 GLN A 8 7.668 -15.527 -2.217 1.00 74.45 H new ATOM 0 HE21 GLN A 8 9.327 -16.681 -3.103 1.00 11.23 H new ATOM 0 HE22 GLN A 8 10.988 -16.638 -2.502 1.00 11.23 H new ATOM 142 N ASN A 9 6.071 -14.027 -5.062 1.00 74.30 N ATOM 143 CA ASN A 9 4.942 -14.807 -5.558 1.00 0.05 C ATOM 144 C ASN A 9 5.162 -15.221 -7.009 1.00 44.24 C ATOM 145 O ASN A 9 4.624 -16.228 -7.467 1.00 40.34 O ATOM 146 CB ASN A 9 3.647 -14.002 -5.436 1.00 14.01 C ATOM 147 CG ASN A 9 3.313 -13.658 -3.997 1.00 52.32 C ATOM 148 OD1 ASN A 9 3.958 -12.807 -3.385 1.00 44.20 O ATOM 149 ND2 ASN A 9 2.300 -14.320 -3.450 1.00 52.34 N ATOM 0 H ASN A 9 5.945 -13.017 -5.123 1.00 74.30 H new ATOM 0 HA ASN A 9 4.860 -15.708 -4.951 1.00 0.05 H new ATOM 0 HB2 ASN A 9 3.738 -13.083 -6.015 1.00 14.01 H new ATOM 0 HB3 ASN A 9 2.826 -14.572 -5.870 1.00 14.01 H new ATOM 0 HD21 ASN A 9 2.029 -14.131 -2.485 1.00 52.34 H new ATOM 0 HD22 ASN A 9 1.793 -15.017 -3.995 1.00 52.34 H new ATOM 156 N GLY A 10 5.959 -14.436 -7.729 1.00 11.24 N ATOM 157 CA GLY A 10 6.237 -14.737 -9.121 1.00 22.03 C ATOM 158 C GLY A 10 7.416 -15.676 -9.286 1.00 75.04 C ATOM 159 O GLY A 10 7.496 -16.412 -10.269 1.00 63.31 O ATOM 0 H GLY A 10 6.417 -13.597 -7.372 1.00 11.24 H new ATOM 0 HA2 GLY A 10 5.353 -15.184 -9.576 1.00 22.03 H new ATOM 0 HA3 GLY A 10 6.437 -13.809 -9.657 1.00 22.03 H new ATOM 163 N GLN A 11 8.332 -15.649 -8.324 1.00 13.11 N ATOM 164 CA GLN A 11 9.513 -16.503 -8.370 1.00 34.03 C ATOM 165 C GLN A 11 9.218 -17.872 -7.765 1.00 3.32 C ATOM 166 O GLN A 11 9.827 -18.874 -8.142 1.00 1.41 O ATOM 167 CB GLN A 11 10.675 -15.843 -7.626 1.00 13.31 C ATOM 168 CG GLN A 11 10.454 -15.734 -6.126 1.00 14.12 C ATOM 169 CD GLN A 11 11.547 -14.948 -5.430 1.00 42.42 C ATOM 170 OE1 GLN A 11 11.404 -13.628 -5.406 1.00 53.11 O flip ATOM 171 NE2 GLN A 11 12.511 -15.520 -4.920 1.00 53.31 N flip ATOM 0 H GLN A 11 8.279 -15.045 -7.503 1.00 13.11 H new ATOM 0 HA GLN A 11 9.791 -16.640 -9.415 1.00 34.03 H new ATOM 0 HB2 GLN A 11 11.585 -16.415 -7.810 1.00 13.31 H new ATOM 0 HB3 GLN A 11 10.837 -14.845 -8.034 1.00 13.31 H new ATOM 0 HG2 GLN A 11 9.493 -15.256 -5.938 1.00 14.12 H new ATOM 0 HG3 GLN A 11 10.402 -16.735 -5.697 1.00 14.12 H new ATOM 0 HE21 GLN A 11 12.581 -16.537 -4.962 1.00 53.31 H new ATOM 0 HE22 GLN A 11 13.239 -14.977 -4.456 1.00 53.31 H new ATOM 180 N THR A 12 8.280 -17.908 -6.823 1.00 44.01 N ATOM 181 CA THR A 12 7.906 -19.153 -6.165 1.00 23.14 C ATOM 182 C THR A 12 7.504 -20.214 -7.182 1.00 61.15 C ATOM 183 O THR A 12 7.651 -21.412 -6.936 1.00 11.44 O ATOM 184 CB THR A 12 6.744 -18.939 -5.177 1.00 11.13 C ATOM 185 OG1 THR A 12 6.537 -20.124 -4.399 1.00 41.53 O ATOM 186 CG2 THR A 12 5.464 -18.582 -5.917 1.00 13.12 C ATOM 0 H THR A 12 7.766 -17.089 -6.499 1.00 44.01 H new ATOM 0 HA THR A 12 8.783 -19.495 -5.615 1.00 23.14 H new ATOM 0 HB THR A 12 7.006 -18.113 -4.516 1.00 11.13 H new ATOM 0 HG1 THR A 12 5.798 -19.979 -3.772 1.00 41.53 H new ATOM 0 HG21 THR A 12 4.657 -18.436 -5.199 1.00 13.12 H new ATOM 0 HG22 THR A 12 5.616 -17.664 -6.484 1.00 13.12 H new ATOM 0 HG23 THR A 12 5.200 -19.390 -6.599 1.00 13.12 H new ATOM 194 N ILE A 13 6.997 -19.768 -8.327 1.00 2.44 N ATOM 195 CA ILE A 13 6.576 -20.680 -9.382 1.00 52.15 C ATOM 196 C ILE A 13 7.732 -21.005 -10.322 1.00 22.43 C ATOM 197 O ILE A 13 7.884 -22.144 -10.766 1.00 1.34 O ATOM 198 CB ILE A 13 5.413 -20.092 -10.203 1.00 75.31 C ATOM 199 CG1 ILE A 13 4.279 -19.649 -9.276 1.00 75.43 C ATOM 200 CG2 ILE A 13 4.910 -21.112 -11.214 1.00 51.45 C ATOM 201 CD1 ILE A 13 3.168 -18.910 -9.990 1.00 65.22 C ATOM 0 H ILE A 13 6.868 -18.780 -8.547 1.00 2.44 H new ATOM 0 HA ILE A 13 6.240 -21.594 -8.893 1.00 52.15 H new ATOM 0 HB ILE A 13 5.775 -19.219 -10.746 1.00 75.31 H new ATOM 0 HG12 ILE A 13 3.862 -20.526 -8.781 1.00 75.43 H new ATOM 0 HG13 ILE A 13 4.688 -19.007 -8.496 1.00 75.43 H new ATOM 0 HG21 ILE A 13 4.088 -20.682 -11.787 1.00 51.45 H new ATOM 0 HG22 ILE A 13 5.720 -21.384 -11.890 1.00 51.45 H new ATOM 0 HG23 ILE A 13 4.561 -22.002 -10.690 1.00 51.45 H new ATOM 0 HD11 ILE A 13 2.399 -18.627 -9.271 1.00 65.22 H new ATOM 0 HD12 ILE A 13 3.572 -18.014 -10.462 1.00 65.22 H new ATOM 0 HD13 ILE A 13 2.732 -19.556 -10.752 1.00 65.22 H new ATOM 213 N PHE A 14 8.547 -19.999 -10.619 1.00 52.54 N ATOM 214 CA PHE A 14 9.691 -20.177 -11.505 1.00 61.35 C ATOM 215 C PHE A 14 10.731 -21.097 -10.872 1.00 72.42 C ATOM 216 O PHE A 14 11.098 -22.124 -11.444 1.00 50.54 O ATOM 217 CB PHE A 14 10.324 -18.824 -11.835 1.00 4.11 C ATOM 218 CG PHE A 14 11.255 -18.868 -13.013 1.00 22.42 C ATOM 219 CD1 PHE A 14 12.626 -18.947 -12.827 1.00 11.51 C ATOM 220 CD2 PHE A 14 10.759 -18.832 -14.306 1.00 43.41 C ATOM 221 CE1 PHE A 14 13.485 -18.988 -13.909 1.00 23.02 C ATOM 222 CE2 PHE A 14 11.614 -18.873 -15.392 1.00 34.23 C ATOM 223 CZ PHE A 14 12.978 -18.950 -15.193 1.00 23.32 C ATOM 0 H PHE A 14 8.436 -19.051 -10.259 1.00 52.54 H new ATOM 0 HA PHE A 14 9.336 -20.638 -12.427 1.00 61.35 H new ATOM 0 HB2 PHE A 14 9.533 -18.101 -12.034 1.00 4.11 H new ATOM 0 HB3 PHE A 14 10.871 -18.466 -10.963 1.00 4.11 H new ATOM 0 HD1 PHE A 14 13.028 -18.977 -11.825 1.00 11.51 H new ATOM 0 HD2 PHE A 14 9.693 -18.771 -14.468 1.00 43.41 H new ATOM 0 HE1 PHE A 14 14.552 -19.050 -13.751 1.00 23.02 H new ATOM 0 HE2 PHE A 14 11.215 -18.845 -16.395 1.00 34.23 H new ATOM 0 HZ PHE A 14 13.647 -18.980 -16.040 1.00 23.32 H new ATOM 233 N SER A 15 11.202 -20.721 -9.687 1.00 75.54 N ATOM 234 CA SER A 15 12.202 -21.509 -8.977 1.00 62.54 C ATOM 235 C SER A 15 11.695 -22.925 -8.717 1.00 53.42 C ATOM 236 O SER A 15 12.478 -23.869 -8.622 1.00 1.10 O ATOM 237 CB SER A 15 12.568 -20.835 -7.654 1.00 31.23 C ATOM 238 OG SER A 15 13.819 -21.296 -7.175 1.00 65.52 O ATOM 0 H SER A 15 10.907 -19.875 -9.199 1.00 75.54 H new ATOM 0 HA SER A 15 13.092 -21.570 -9.604 1.00 62.54 H new ATOM 0 HB2 SER A 15 12.603 -19.754 -7.791 1.00 31.23 H new ATOM 0 HB3 SER A 15 11.795 -21.037 -6.913 1.00 31.23 H new ATOM 0 HG SER A 15 14.030 -20.849 -6.329 1.00 65.52 H new ATOM 244 N ALA A 16 10.378 -23.063 -8.603 1.00 51.51 N ATOM 245 CA ALA A 16 9.764 -24.361 -8.356 1.00 24.40 C ATOM 246 C ALA A 16 9.647 -25.167 -9.645 1.00 63.51 C ATOM 247 O ALA A 16 9.716 -26.396 -9.629 1.00 41.32 O ATOM 248 CB ALA A 16 8.396 -24.185 -7.715 1.00 73.32 C ATOM 0 H ALA A 16 9.716 -22.291 -8.678 1.00 51.51 H new ATOM 0 HA ALA A 16 10.406 -24.914 -7.670 1.00 24.40 H new ATOM 0 HB1 ALA A 16 7.949 -25.163 -7.536 1.00 73.32 H new ATOM 0 HB2 ALA A 16 8.503 -23.657 -6.768 1.00 73.32 H new ATOM 0 HB3 ALA A 16 7.754 -23.609 -8.381 1.00 73.32 H new ATOM 254 N GLY A 17 9.469 -24.467 -10.761 1.00 62.45 N ATOM 255 CA GLY A 17 9.344 -25.135 -12.044 1.00 24.21 C ATOM 256 C GLY A 17 10.571 -25.954 -12.393 1.00 45.21 C ATOM 257 O GLY A 17 10.468 -26.987 -13.054 1.00 40.42 O ATOM 0 H GLY A 17 9.409 -23.450 -10.800 1.00 62.45 H new ATOM 0 HA2 GLY A 17 8.469 -25.785 -12.028 1.00 24.21 H new ATOM 0 HA3 GLY A 17 9.174 -24.391 -12.822 1.00 24.21 H new ATOM 261 N GLN A 18 11.736 -25.491 -11.949 1.00 53.14 N ATOM 262 CA GLN A 18 12.988 -26.187 -12.222 1.00 13.04 C ATOM 263 C GLN A 18 13.275 -27.231 -11.148 1.00 35.33 C ATOM 264 O GLN A 18 13.860 -28.278 -11.425 1.00 61.21 O ATOM 265 CB GLN A 18 14.144 -25.189 -12.301 1.00 11.44 C ATOM 266 CG GLN A 18 13.935 -24.097 -13.338 1.00 2.25 C ATOM 267 CD GLN A 18 15.006 -23.025 -13.280 1.00 13.10 C ATOM 268 OE1 GLN A 18 15.986 -23.069 -14.024 1.00 74.42 O ATOM 269 NE2 GLN A 18 14.824 -22.053 -12.394 1.00 33.15 N ATOM 0 H GLN A 18 11.838 -24.638 -11.399 1.00 53.14 H new ATOM 0 HA GLN A 18 12.890 -26.696 -13.181 1.00 13.04 H new ATOM 0 HB2 GLN A 18 14.283 -24.728 -11.323 1.00 11.44 H new ATOM 0 HB3 GLN A 18 15.063 -25.728 -12.533 1.00 11.44 H new ATOM 0 HG2 GLN A 18 13.926 -24.543 -14.333 1.00 2.25 H new ATOM 0 HG3 GLN A 18 12.958 -23.638 -13.185 1.00 2.25 H new ATOM 0 HE21 GLN A 18 13.997 -22.055 -11.797 1.00 33.15 H new ATOM 0 HE22 GLN A 18 15.511 -21.304 -12.310 1.00 33.15 H new ATOM 278 N LYS A 19 12.859 -26.940 -9.920 1.00 13.21 N ATOM 279 CA LYS A 19 13.069 -27.853 -8.803 1.00 65.21 C ATOM 280 C LYS A 19 12.282 -29.145 -9.000 1.00 41.44 C ATOM 281 O LYS A 19 12.852 -30.237 -9.003 1.00 53.23 O ATOM 282 CB LYS A 19 12.657 -27.188 -7.488 1.00 50.43 C ATOM 283 CG LYS A 19 13.744 -26.320 -6.879 1.00 2.34 C ATOM 284 CD LYS A 19 14.670 -27.130 -5.987 1.00 11.03 C ATOM 285 CE LYS A 19 14.139 -27.215 -4.564 1.00 22.22 C ATOM 286 NZ LYS A 19 13.180 -28.342 -4.396 1.00 24.11 N ATOM 0 H LYS A 19 12.374 -26.078 -9.673 1.00 13.21 H new ATOM 0 HA LYS A 19 14.130 -28.097 -8.762 1.00 65.21 H new ATOM 0 HB2 LYS A 19 11.771 -26.578 -7.661 1.00 50.43 H new ATOM 0 HB3 LYS A 19 12.377 -27.961 -6.772 1.00 50.43 H new ATOM 0 HG2 LYS A 19 14.323 -25.849 -7.674 1.00 2.34 H new ATOM 0 HG3 LYS A 19 13.288 -25.518 -6.299 1.00 2.34 H new ATOM 0 HD2 LYS A 19 14.783 -28.134 -6.395 1.00 11.03 H new ATOM 0 HD3 LYS A 19 15.661 -26.675 -5.980 1.00 11.03 H new ATOM 0 HE2 LYS A 19 14.972 -27.341 -3.872 1.00 22.22 H new ATOM 0 HE3 LYS A 19 13.647 -26.278 -4.303 1.00 22.22 H new ATOM 0 HZ1 LYS A 19 13.227 -28.695 -3.419 1.00 24.11 H new ATOM 0 HZ2 LYS A 19 12.215 -28.010 -4.598 1.00 24.11 H new ATOM 0 HZ3 LYS A 19 13.427 -29.109 -5.054 1.00 24.11 H new ATOM 300 N LEU A 20 10.971 -29.013 -9.166 1.00 53.13 N ATOM 301 CA LEU A 20 10.105 -30.170 -9.366 1.00 52.11 C ATOM 302 C LEU A 20 10.348 -30.803 -10.732 1.00 44.13 C ATOM 303 O LEU A 20 10.421 -32.025 -10.858 1.00 10.52 O ATOM 304 CB LEU A 20 8.636 -29.761 -9.235 1.00 65.42 C ATOM 305 CG LEU A 20 7.678 -30.849 -8.748 1.00 41.21 C ATOM 306 CD1 LEU A 20 7.663 -32.020 -9.718 1.00 33.12 C ATOM 307 CD2 LEU A 20 8.065 -31.315 -7.352 1.00 44.32 C ATOM 0 H LEU A 20 10.484 -28.117 -9.166 1.00 53.13 H new ATOM 0 HA LEU A 20 10.341 -30.906 -8.598 1.00 52.11 H new ATOM 0 HB2 LEU A 20 8.574 -28.917 -8.548 1.00 65.42 H new ATOM 0 HB3 LEU A 20 8.290 -29.408 -10.206 1.00 65.42 H new ATOM 0 HG LEU A 20 6.674 -30.428 -8.703 1.00 41.21 H new ATOM 0 HD11 LEU A 20 6.976 -32.784 -9.355 1.00 33.12 H new ATOM 0 HD12 LEU A 20 7.337 -31.675 -10.699 1.00 33.12 H new ATOM 0 HD13 LEU A 20 8.665 -32.441 -9.796 1.00 33.12 H new ATOM 0 HD21 LEU A 20 7.372 -32.089 -7.022 1.00 44.32 H new ATOM 0 HD22 LEU A 20 9.078 -31.718 -7.371 1.00 44.32 H new ATOM 0 HD23 LEU A 20 8.023 -30.472 -6.662 1.00 44.32 H new