USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=3 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= -0.984 K(o=-0.98,f=-1.6) USER MOD Single : A 9 ASN : amide:sc= -0.129 X(o=-0.13,f=-0.13) USER MOD Single : A 11 GLN : amide:sc= -1.34 K(o=-1.3,f=-5.7!) USER MOD Single : A 12 THR OG1 : rot 70:sc= 1.33 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0394 USER MOD Single : A 18 GLN : amide:sc= -0.137 K(o=-0.14,f=-1.5!) USER MOD Single : A 19 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.000429) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 5.198 -5.781 -1.267 1.00 64.13 N ATOM 33 CA TRP A 3 5.696 -5.757 -2.638 1.00 54.53 C ATOM 34 C TRP A 3 6.723 -6.860 -2.865 1.00 2.14 C ATOM 35 O TRP A 3 6.552 -7.713 -3.736 1.00 11.31 O ATOM 36 CB TRP A 3 6.314 -4.394 -2.954 1.00 3.33 C ATOM 37 CG TRP A 3 5.318 -3.389 -3.447 1.00 13.44 C ATOM 38 CD1 TRP A 3 4.735 -2.389 -2.721 1.00 52.13 C ATOM 39 CD2 TRP A 3 4.786 -3.288 -4.772 1.00 43.32 C ATOM 40 NE1 TRP A 3 3.873 -1.673 -3.516 1.00 51.44 N ATOM 41 CE2 TRP A 3 3.887 -2.203 -4.779 1.00 61.40 C ATOM 42 CE3 TRP A 3 4.984 -4.006 -5.954 1.00 71.13 C ATOM 43 CZ2 TRP A 3 3.188 -1.824 -5.922 1.00 10.23 C ATOM 44 CZ3 TRP A 3 4.289 -3.628 -7.087 1.00 60.34 C ATOM 45 CH2 TRP A 3 3.401 -2.545 -7.065 1.00 53.11 C ATOM 0 HA TRP A 3 4.853 -5.930 -3.307 1.00 54.53 H new ATOM 0 HB2 TRP A 3 6.797 -4.006 -2.057 1.00 3.33 H new ATOM 0 HB3 TRP A 3 7.093 -4.522 -3.706 1.00 3.33 H new ATOM 0 HD1 TRP A 3 4.924 -2.191 -1.676 1.00 52.13 H new ATOM 0 HE1 TRP A 3 3.313 -0.876 -3.214 1.00 51.44 H new ATOM 0 HE3 TRP A 3 5.668 -4.841 -5.982 1.00 71.13 H new ATOM 0 HZ2 TRP A 3 2.502 -0.990 -5.907 1.00 10.23 H new ATOM 0 HZ3 TRP A 3 4.433 -4.177 -8.006 1.00 60.34 H new ATOM 0 HH2 TRP A 3 2.874 -2.274 -7.968 1.00 53.11 H new ATOM 56 N LYS A 4 7.791 -6.839 -2.075 1.00 5.52 N ATOM 57 CA LYS A 4 8.847 -7.838 -2.188 1.00 30.14 C ATOM 58 C LYS A 4 8.280 -9.247 -2.045 1.00 13.10 C ATOM 59 O LYS A 4 8.837 -10.206 -2.576 1.00 64.44 O ATOM 60 CB LYS A 4 9.920 -7.599 -1.123 1.00 41.10 C ATOM 61 CG LYS A 4 11.237 -8.295 -1.420 1.00 2.40 C ATOM 62 CD LYS A 4 12.182 -7.392 -2.196 1.00 20.31 C ATOM 63 CE LYS A 4 13.373 -8.167 -2.738 1.00 60.34 C ATOM 64 NZ LYS A 4 14.293 -8.602 -1.652 1.00 25.24 N ATOM 0 H LYS A 4 7.948 -6.140 -1.349 1.00 5.52 H new ATOM 0 HA LYS A 4 9.297 -7.744 -3.176 1.00 30.14 H new ATOM 0 HB2 LYS A 4 10.097 -6.527 -1.032 1.00 41.10 H new ATOM 0 HB3 LYS A 4 9.546 -7.943 -0.159 1.00 41.10 H new ATOM 0 HG2 LYS A 4 11.708 -8.599 -0.485 1.00 2.40 H new ATOM 0 HG3 LYS A 4 11.049 -9.204 -1.992 1.00 2.40 H new ATOM 0 HD2 LYS A 4 11.645 -6.924 -3.021 1.00 20.31 H new ATOM 0 HD3 LYS A 4 12.533 -6.589 -1.548 1.00 20.31 H new ATOM 0 HE2 LYS A 4 13.019 -9.041 -3.285 1.00 60.34 H new ATOM 0 HE3 LYS A 4 13.918 -7.545 -3.448 1.00 60.34 H new ATOM 0 HZ1 LYS A 4 15.091 -9.127 -2.063 1.00 25.24 H new ATOM 0 HZ2 LYS A 4 14.651 -7.767 -1.145 1.00 25.24 H new ATOM 0 HZ3 LYS A 4 13.780 -9.216 -0.988 1.00 25.24 H new ATOM 78 N GLU A 5 7.168 -9.362 -1.326 1.00 33.34 N ATOM 79 CA GLU A 5 6.526 -10.654 -1.115 1.00 32.51 C ATOM 80 C GLU A 5 5.806 -11.117 -2.378 1.00 50.15 C ATOM 81 O GLU A 5 5.626 -12.314 -2.601 1.00 61.31 O ATOM 82 CB GLU A 5 5.535 -10.573 0.049 1.00 64.24 C ATOM 83 CG GLU A 5 4.793 -11.873 0.308 1.00 24.54 C ATOM 84 CD GLU A 5 5.729 -13.030 0.605 1.00 13.53 C ATOM 85 OE1 GLU A 5 6.062 -13.779 -0.336 1.00 71.24 O ATOM 86 OE2 GLU A 5 6.127 -13.185 1.778 1.00 1.15 O ATOM 0 H GLU A 5 6.693 -8.577 -0.880 1.00 33.34 H new ATOM 0 HA GLU A 5 7.302 -11.380 -0.873 1.00 32.51 H new ATOM 0 HB2 GLU A 5 6.072 -10.285 0.953 1.00 64.24 H new ATOM 0 HB3 GLU A 5 4.810 -9.785 -0.156 1.00 64.24 H new ATOM 0 HG2 GLU A 5 4.112 -11.737 1.148 1.00 24.54 H new ATOM 0 HG3 GLU A 5 4.183 -12.118 -0.561 1.00 24.54 H new ATOM 93 N VAL A 6 5.395 -10.158 -3.203 1.00 65.40 N ATOM 94 CA VAL A 6 4.696 -10.466 -4.445 1.00 13.14 C ATOM 95 C VAL A 6 5.629 -11.128 -5.452 1.00 31.31 C ATOM 96 O VAL A 6 5.346 -12.216 -5.955 1.00 52.42 O ATOM 97 CB VAL A 6 4.092 -9.198 -5.077 1.00 71.14 C ATOM 98 CG1 VAL A 6 3.382 -9.537 -6.380 1.00 5.05 C ATOM 99 CG2 VAL A 6 3.141 -8.518 -4.104 1.00 31.42 C ATOM 0 H VAL A 6 5.534 -9.162 -3.033 1.00 65.40 H new ATOM 0 HA VAL A 6 3.891 -11.157 -4.193 1.00 13.14 H new ATOM 0 HB VAL A 6 4.902 -8.504 -5.302 1.00 71.14 H new ATOM 0 HG11 VAL A 6 2.962 -8.629 -6.812 1.00 5.05 H new ATOM 0 HG12 VAL A 6 4.094 -9.975 -7.079 1.00 5.05 H new ATOM 0 HG13 VAL A 6 2.581 -10.250 -6.183 1.00 5.05 H new ATOM 0 HG21 VAL A 6 2.724 -7.624 -4.568 1.00 31.42 H new ATOM 0 HG22 VAL A 6 2.334 -9.203 -3.846 1.00 31.42 H new ATOM 0 HG23 VAL A 6 3.683 -8.239 -3.201 1.00 31.42 H new ATOM 109 N VAL A 7 6.744 -10.466 -5.742 1.00 3.32 N ATOM 110 CA VAL A 7 7.721 -10.991 -6.688 1.00 43.31 C ATOM 111 C VAL A 7 8.281 -12.328 -6.215 1.00 51.34 C ATOM 112 O VAL A 7 8.841 -13.090 -7.003 1.00 13.12 O ATOM 113 CB VAL A 7 8.886 -10.004 -6.898 1.00 33.53 C ATOM 114 CG1 VAL A 7 9.855 -10.537 -7.942 1.00 51.43 C ATOM 115 CG2 VAL A 7 8.358 -8.635 -7.297 1.00 11.31 C ATOM 0 H VAL A 7 6.993 -9.565 -5.335 1.00 3.32 H new ATOM 0 HA VAL A 7 7.200 -11.133 -7.635 1.00 43.31 H new ATOM 0 HB VAL A 7 9.426 -9.899 -5.957 1.00 33.53 H new ATOM 0 HG11 VAL A 7 10.671 -9.827 -8.077 1.00 51.43 H new ATOM 0 HG12 VAL A 7 10.258 -11.494 -7.610 1.00 51.43 H new ATOM 0 HG13 VAL A 7 9.332 -10.673 -8.888 1.00 51.43 H new ATOM 0 HG21 VAL A 7 9.194 -7.951 -7.441 1.00 11.31 H new ATOM 0 HG22 VAL A 7 7.794 -8.719 -8.226 1.00 11.31 H new ATOM 0 HG23 VAL A 7 7.707 -8.253 -6.510 1.00 11.31 H new ATOM 125 N GLN A 8 8.125 -12.605 -4.925 1.00 20.10 N ATOM 126 CA GLN A 8 8.615 -13.851 -4.347 1.00 44.13 C ATOM 127 C GLN A 8 8.142 -15.051 -5.160 1.00 63.34 C ATOM 128 O GLN A 8 8.950 -15.852 -5.629 1.00 75.44 O ATOM 129 CB GLN A 8 8.146 -13.985 -2.898 1.00 1.04 C ATOM 130 CG GLN A 8 8.981 -14.953 -2.075 1.00 30.01 C ATOM 131 CD GLN A 8 8.209 -15.548 -0.913 1.00 44.24 C ATOM 132 OE1 GLN A 8 8.269 -15.045 0.209 1.00 51.31 O ATOM 133 NE2 GLN A 8 7.479 -16.625 -1.177 1.00 50.12 N ATOM 0 H GLN A 8 7.663 -11.984 -4.260 1.00 20.10 H new ATOM 0 HA GLN A 8 9.705 -13.828 -4.368 1.00 44.13 H new ATOM 0 HB2 GLN A 8 8.171 -13.003 -2.425 1.00 1.04 H new ATOM 0 HB3 GLN A 8 7.108 -14.316 -2.890 1.00 1.04 H new ATOM 0 HG2 GLN A 8 9.338 -15.757 -2.719 1.00 30.01 H new ATOM 0 HG3 GLN A 8 9.861 -14.435 -1.694 1.00 30.01 H new ATOM 0 HE21 GLN A 8 7.459 -17.008 -2.122 1.00 50.12 H new ATOM 0 HE22 GLN A 8 6.938 -17.069 -0.435 1.00 50.12 H new ATOM 142 N ASN A 9 6.828 -15.169 -5.323 1.00 24.12 N ATOM 143 CA ASN A 9 6.248 -16.273 -6.079 1.00 14.22 C ATOM 144 C ASN A 9 6.664 -16.206 -7.545 1.00 21.50 C ATOM 145 O ASN A 9 6.582 -17.197 -8.270 1.00 24.22 O ATOM 146 CB ASN A 9 4.722 -16.246 -5.969 1.00 32.53 C ATOM 147 CG ASN A 9 4.249 -15.968 -4.555 1.00 52.20 C ATOM 148 OD1 ASN A 9 4.533 -16.731 -3.632 1.00 3.23 O ATOM 149 ND2 ASN A 9 3.522 -14.870 -4.380 1.00 62.20 N ATOM 0 H ASN A 9 6.145 -14.514 -4.942 1.00 24.12 H new ATOM 0 HA ASN A 9 6.621 -17.206 -5.656 1.00 14.22 H new ATOM 0 HB2 ASN A 9 4.326 -15.483 -6.638 1.00 32.53 H new ATOM 0 HB3 ASN A 9 4.319 -17.202 -6.302 1.00 32.53 H new ATOM 0 HD21 ASN A 9 3.175 -14.631 -3.451 1.00 62.20 H new ATOM 0 HD22 ASN A 9 3.311 -14.266 -5.174 1.00 62.20 H new ATOM 156 N GLY A 10 7.112 -15.031 -7.975 1.00 52.40 N ATOM 157 CA GLY A 10 7.535 -14.857 -9.352 1.00 40.52 C ATOM 158 C GLY A 10 8.751 -15.694 -9.695 1.00 73.45 C ATOM 159 O GLY A 10 8.770 -16.382 -10.716 1.00 52.52 O ATOM 0 H GLY A 10 7.190 -14.196 -7.394 1.00 52.40 H new ATOM 0 HA2 GLY A 10 6.714 -15.124 -10.018 1.00 40.52 H new ATOM 0 HA3 GLY A 10 7.760 -13.805 -9.530 1.00 40.52 H new ATOM 163 N GLN A 11 9.768 -15.636 -8.842 1.00 32.21 N ATOM 164 CA GLN A 11 10.994 -16.394 -9.062 1.00 73.23 C ATOM 165 C GLN A 11 10.872 -17.804 -8.494 1.00 75.20 C ATOM 166 O GLN A 11 11.509 -18.739 -8.980 1.00 22.00 O ATOM 167 CB GLN A 11 12.184 -15.676 -8.425 1.00 1.15 C ATOM 168 CG GLN A 11 11.978 -15.342 -6.956 1.00 15.10 C ATOM 169 CD GLN A 11 12.075 -13.855 -6.676 1.00 64.22 C ATOM 170 OE1 GLN A 11 11.228 -13.284 -5.990 1.00 11.24 O ATOM 171 NE2 GLN A 11 13.113 -13.220 -7.208 1.00 1.42 N ATOM 0 H GLN A 11 9.768 -15.072 -7.992 1.00 32.21 H new ATOM 0 HA GLN A 11 11.157 -16.468 -10.137 1.00 73.23 H new ATOM 0 HB2 GLN A 11 13.071 -16.301 -8.526 1.00 1.15 H new ATOM 0 HB3 GLN A 11 12.379 -14.755 -8.975 1.00 1.15 H new ATOM 0 HG2 GLN A 11 11.000 -15.704 -6.639 1.00 15.10 H new ATOM 0 HG3 GLN A 11 12.722 -15.869 -6.360 1.00 15.10 H new ATOM 0 HE21 GLN A 11 13.791 -13.734 -7.770 1.00 1.42 H new ATOM 0 HE22 GLN A 11 13.232 -12.219 -7.054 1.00 1.42 H new ATOM 180 N THR A 12 10.048 -17.951 -7.461 1.00 31.32 N ATOM 181 CA THR A 12 9.843 -19.247 -6.825 1.00 1.40 C ATOM 182 C THR A 12 9.495 -20.316 -7.855 1.00 10.55 C ATOM 183 O THR A 12 10.061 -21.409 -7.844 1.00 4.14 O ATOM 184 CB THR A 12 8.724 -19.183 -5.769 1.00 33.32 C ATOM 185 OG1 THR A 12 9.088 -18.277 -4.722 1.00 43.43 O ATOM 186 CG2 THR A 12 8.455 -20.561 -5.182 1.00 54.13 C ATOM 0 H THR A 12 9.512 -17.189 -7.047 1.00 31.32 H new ATOM 0 HA THR A 12 10.780 -19.511 -6.335 1.00 1.40 H new ATOM 0 HB THR A 12 7.816 -18.828 -6.256 1.00 33.32 H new ATOM 0 HG1 THR A 12 9.072 -17.359 -5.064 1.00 43.43 H new ATOM 0 HG21 THR A 12 7.661 -20.491 -4.439 1.00 54.13 H new ATOM 0 HG22 THR A 12 8.149 -21.242 -5.977 1.00 54.13 H new ATOM 0 HG23 THR A 12 9.362 -20.939 -4.710 1.00 54.13 H new ATOM 194 N ILE A 13 8.561 -19.993 -8.743 1.00 2.30 N ATOM 195 CA ILE A 13 8.140 -20.926 -9.781 1.00 14.44 C ATOM 196 C ILE A 13 9.204 -21.060 -10.865 1.00 14.33 C ATOM 197 O ILE A 13 9.208 -22.024 -11.630 1.00 34.11 O ATOM 198 CB ILE A 13 6.814 -20.485 -10.429 1.00 43.45 C ATOM 199 CG1 ILE A 13 5.754 -20.232 -9.355 1.00 64.43 C ATOM 200 CG2 ILE A 13 6.334 -21.535 -11.419 1.00 73.41 C ATOM 201 CD1 ILE A 13 4.469 -19.649 -9.900 1.00 21.43 C ATOM 0 H ILE A 13 8.082 -19.093 -8.765 1.00 2.30 H new ATOM 0 HA ILE A 13 7.995 -21.892 -9.298 1.00 14.44 H new ATOM 0 HB ILE A 13 6.983 -19.554 -10.970 1.00 43.45 H new ATOM 0 HG12 ILE A 13 5.531 -21.171 -8.848 1.00 64.43 H new ATOM 0 HG13 ILE A 13 6.162 -19.554 -8.606 1.00 64.43 H new ATOM 0 HG21 ILE A 13 5.396 -21.209 -11.869 1.00 73.41 H new ATOM 0 HG22 ILE A 13 7.083 -21.669 -12.199 1.00 73.41 H new ATOM 0 HG23 ILE A 13 6.178 -22.481 -10.900 1.00 73.41 H new ATOM 0 HD11 ILE A 13 3.764 -19.496 -9.083 1.00 21.43 H new ATOM 0 HD12 ILE A 13 4.678 -18.694 -10.382 1.00 21.43 H new ATOM 0 HD13 ILE A 13 4.038 -20.336 -10.628 1.00 21.43 H new ATOM 213 N PHE A 14 10.106 -20.086 -10.923 1.00 65.34 N ATOM 214 CA PHE A 14 11.177 -20.096 -11.913 1.00 42.53 C ATOM 215 C PHE A 14 12.316 -21.011 -11.474 1.00 3.10 C ATOM 216 O PHE A 14 12.679 -21.952 -12.180 1.00 55.33 O ATOM 217 CB PHE A 14 11.705 -18.677 -12.138 1.00 24.13 C ATOM 218 CG PHE A 14 12.643 -18.564 -13.306 1.00 31.33 C ATOM 219 CD1 PHE A 14 13.987 -18.868 -13.164 1.00 3.53 C ATOM 220 CD2 PHE A 14 12.180 -18.154 -14.546 1.00 33.34 C ATOM 221 CE1 PHE A 14 14.853 -18.765 -14.237 1.00 33.13 C ATOM 222 CE2 PHE A 14 13.040 -18.050 -15.622 1.00 62.51 C ATOM 223 CZ PHE A 14 14.378 -18.355 -15.467 1.00 65.02 C ATOM 0 H PHE A 14 10.117 -19.281 -10.297 1.00 65.34 H new ATOM 0 HA PHE A 14 10.769 -20.478 -12.849 1.00 42.53 H new ATOM 0 HB2 PHE A 14 10.861 -18.005 -12.293 1.00 24.13 H new ATOM 0 HB3 PHE A 14 12.218 -18.342 -11.237 1.00 24.13 H new ATOM 0 HD1 PHE A 14 14.363 -19.189 -12.204 1.00 3.53 H new ATOM 0 HD2 PHE A 14 11.135 -17.913 -14.673 1.00 33.34 H new ATOM 0 HE1 PHE A 14 15.899 -19.005 -14.113 1.00 33.13 H new ATOM 0 HE2 PHE A 14 12.666 -17.730 -16.584 1.00 62.51 H new ATOM 0 HZ PHE A 14 15.052 -18.273 -16.307 1.00 65.02 H new ATOM 233 N SER A 15 12.877 -20.727 -10.303 1.00 22.32 N ATOM 234 CA SER A 15 13.978 -21.521 -9.770 1.00 61.52 C ATOM 235 C SER A 15 13.572 -22.985 -9.626 1.00 20.01 C ATOM 236 O SER A 15 14.330 -23.888 -9.979 1.00 34.44 O ATOM 237 CB SER A 15 14.425 -20.969 -8.416 1.00 1.54 C ATOM 238 OG SER A 15 13.324 -20.457 -7.685 1.00 31.10 O ATOM 0 H SER A 15 12.587 -19.953 -9.705 1.00 22.32 H new ATOM 0 HA SER A 15 14.810 -21.460 -10.472 1.00 61.52 H new ATOM 0 HB2 SER A 15 14.912 -21.757 -7.841 1.00 1.54 H new ATOM 0 HB3 SER A 15 15.163 -20.181 -8.567 1.00 1.54 H new ATOM 0 HG SER A 15 13.636 -20.112 -6.823 1.00 31.10 H new ATOM 244 N ALA A 16 12.371 -23.211 -9.105 1.00 15.55 N ATOM 245 CA ALA A 16 11.862 -24.563 -8.915 1.00 33.22 C ATOM 246 C ALA A 16 11.718 -25.288 -10.249 1.00 10.21 C ATOM 247 O ALA A 16 11.932 -26.496 -10.336 1.00 63.04 O ATOM 248 CB ALA A 16 10.527 -24.528 -8.185 1.00 3.42 C ATOM 0 H ALA A 16 11.732 -22.474 -8.807 1.00 15.55 H new ATOM 0 HA ALA A 16 12.581 -25.113 -8.308 1.00 33.22 H new ATOM 0 HB1 ALA A 16 10.159 -25.545 -8.050 1.00 3.42 H new ATOM 0 HB2 ALA A 16 10.657 -24.057 -7.211 1.00 3.42 H new ATOM 0 HB3 ALA A 16 9.807 -23.956 -8.771 1.00 3.42 H new ATOM 254 N GLY A 17 11.353 -24.541 -11.287 1.00 13.14 N ATOM 255 CA GLY A 17 11.186 -25.130 -12.602 1.00 73.03 C ATOM 256 C GLY A 17 12.452 -25.795 -13.105 1.00 12.22 C ATOM 257 O GLY A 17 12.403 -26.642 -13.996 1.00 20.21 O ATOM 0 H GLY A 17 11.170 -23.539 -11.240 1.00 13.14 H new ATOM 0 HA2 GLY A 17 10.382 -25.865 -12.568 1.00 73.03 H new ATOM 0 HA3 GLY A 17 10.881 -24.357 -13.307 1.00 73.03 H new ATOM 261 N GLN A 18 13.588 -25.409 -12.533 1.00 50.44 N ATOM 262 CA GLN A 18 14.873 -25.972 -12.931 1.00 74.03 C ATOM 263 C GLN A 18 15.168 -27.253 -12.158 1.00 4.22 C ATOM 264 O GLN A 18 15.570 -28.262 -12.737 1.00 63.12 O ATOM 265 CB GLN A 18 15.992 -24.955 -12.704 1.00 0.33 C ATOM 266 CG GLN A 18 15.840 -23.688 -13.530 1.00 12.32 C ATOM 267 CD GLN A 18 16.594 -23.753 -14.843 1.00 65.00 C ATOM 268 OE1 GLN A 18 17.126 -24.799 -15.215 1.00 65.32 O ATOM 269 NE2 GLN A 18 16.645 -22.632 -15.554 1.00 33.44 N ATOM 0 H GLN A 18 13.645 -24.709 -11.793 1.00 50.44 H new ATOM 0 HA GLN A 18 14.823 -26.214 -13.993 1.00 74.03 H new ATOM 0 HB2 GLN A 18 16.021 -24.689 -11.647 1.00 0.33 H new ATOM 0 HB3 GLN A 18 16.948 -25.421 -12.941 1.00 0.33 H new ATOM 0 HG2 GLN A 18 14.783 -23.515 -13.731 1.00 12.32 H new ATOM 0 HG3 GLN A 18 16.198 -22.837 -12.951 1.00 12.32 H new ATOM 0 HE21 GLN A 18 16.190 -21.787 -15.208 1.00 33.44 H new ATOM 0 HE22 GLN A 18 17.139 -22.616 -16.446 1.00 33.44 H new ATOM 278 N LYS A 19 14.967 -27.205 -10.845 1.00 64.13 N ATOM 279 CA LYS A 19 15.211 -28.361 -9.991 1.00 23.21 C ATOM 280 C LYS A 19 14.226 -29.484 -10.300 1.00 51.30 C ATOM 281 O LYS A 19 14.626 -30.601 -10.631 1.00 54.33 O ATOM 282 CB LYS A 19 15.102 -27.964 -8.517 1.00 44.00 C ATOM 283 CG LYS A 19 16.287 -27.157 -8.015 1.00 64.13 C ATOM 284 CD LYS A 19 15.876 -26.179 -6.928 1.00 32.24 C ATOM 285 CE LYS A 19 15.943 -26.818 -5.549 1.00 71.30 C ATOM 286 NZ LYS A 19 14.680 -27.529 -5.205 1.00 0.51 N ATOM 0 H LYS A 19 14.636 -26.377 -10.349 1.00 64.13 H new ATOM 0 HA LYS A 19 16.220 -28.722 -10.190 1.00 23.21 H new ATOM 0 HB2 LYS A 19 14.191 -27.384 -8.372 1.00 44.00 H new ATOM 0 HB3 LYS A 19 15.005 -28.866 -7.913 1.00 44.00 H new ATOM 0 HG2 LYS A 19 17.050 -27.832 -7.628 1.00 64.13 H new ATOM 0 HG3 LYS A 19 16.735 -26.612 -8.846 1.00 64.13 H new ATOM 0 HD2 LYS A 19 16.528 -25.306 -6.958 1.00 32.24 H new ATOM 0 HD3 LYS A 19 14.862 -25.827 -7.118 1.00 32.24 H new ATOM 0 HE2 LYS A 19 16.776 -27.520 -5.514 1.00 71.30 H new ATOM 0 HE3 LYS A 19 16.142 -26.050 -4.802 1.00 71.30 H new ATOM 0 HZ1 LYS A 19 14.295 -27.144 -4.319 1.00 0.51 H new ATOM 0 HZ2 LYS A 19 13.988 -27.396 -5.970 1.00 0.51 H new ATOM 0 HZ3 LYS A 19 14.874 -28.544 -5.086 1.00 0.51 H new ATOM 300 N LEU A 20 12.937 -29.180 -10.191 1.00 63.01 N ATOM 301 CA LEU A 20 11.894 -30.163 -10.461 1.00 21.53 C ATOM 302 C LEU A 20 12.091 -30.805 -11.831 1.00 3.15 C ATOM 303 O LEU A 20 11.725 -31.960 -12.045 1.00 52.52 O ATOM 304 CB LEU A 20 10.515 -29.506 -10.387 1.00 33.35 C ATOM 305 CG LEU A 20 10.020 -29.141 -8.987 1.00 11.43 C ATOM 306 CD1 LEU A 20 8.700 -28.390 -9.066 1.00 52.24 C ATOM 307 CD2 LEU A 20 9.874 -30.389 -8.129 1.00 64.44 C ATOM 0 H LEU A 20 12.590 -28.261 -9.918 1.00 63.01 H new ATOM 0 HA LEU A 20 11.960 -30.943 -9.702 1.00 21.53 H new ATOM 0 HB2 LEU A 20 10.534 -28.599 -10.992 1.00 33.35 H new ATOM 0 HB3 LEU A 20 9.789 -30.179 -10.843 1.00 33.35 H new ATOM 0 HG LEU A 20 10.759 -28.489 -8.521 1.00 11.43 H new ATOM 0 HD11 LEU A 20 8.364 -28.139 -8.060 1.00 52.24 H new ATOM 0 HD12 LEU A 20 8.836 -27.475 -9.642 1.00 52.24 H new ATOM 0 HD13 LEU A 20 7.953 -29.017 -9.552 1.00 52.24 H new ATOM 0 HD21 LEU A 20 9.521 -30.109 -7.137 1.00 64.44 H new ATOM 0 HD22 LEU A 20 9.157 -31.067 -8.592 1.00 64.44 H new ATOM 0 HD23 LEU A 20 10.840 -30.887 -8.043 1.00 64.44 H new