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= -0.0385 X(o=-0.039,f=-0.039) USER MOD Single : A 9 ASN : amide:sc= -0.324 X(o=-0.32,f=-0.067) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.211 F(o=-1.1,f=-0.21) 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= -0.149 K(o=-0.15,f=-2!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 6.181 -2.237 -3.937 1.00 45.33 N ATOM 33 CA TRP A 3 6.598 -2.930 -5.151 1.00 51.43 C ATOM 34 C TRP A 3 7.531 -4.090 -4.823 1.00 51.10 C ATOM 35 O TRP A 3 7.358 -5.201 -5.325 1.00 54.31 O ATOM 36 CB TRP A 3 7.291 -1.956 -6.107 1.00 33.45 C ATOM 37 CG TRP A 3 6.350 -0.979 -6.744 1.00 60.45 C ATOM 38 CD1 TRP A 3 5.620 -0.013 -6.113 1.00 41.15 C ATOM 39 CD2 TRP A 3 6.037 -0.876 -8.138 1.00 1.13 C ATOM 40 NE1 TRP A 3 4.872 0.685 -7.031 1.00 1.23 N ATOM 41 CE2 TRP A 3 5.111 0.176 -8.280 1.00 33.24 C ATOM 42 CE3 TRP A 3 6.451 -1.568 -9.279 1.00 54.43 C ATOM 43 CZ2 TRP A 3 4.592 0.549 -9.517 1.00 23.23 C ATOM 44 CZ3 TRP A 3 5.935 -1.196 -10.506 1.00 72.44 C ATOM 45 CH2 TRP A 3 5.014 -0.146 -10.618 1.00 4.33 C ATOM 0 HA TRP A 3 5.707 -3.331 -5.635 1.00 51.43 H new ATOM 0 HB2 TRP A 3 8.059 -1.407 -5.562 1.00 33.45 H new ATOM 0 HB3 TRP A 3 7.798 -2.523 -6.888 1.00 33.45 H new ATOM 0 HD1 TRP A 3 5.629 0.175 -5.050 1.00 41.15 H new ATOM 0 HE1 TRP A 3 4.241 1.457 -6.817 1.00 1.23 H new ATOM 0 HE3 TRP A 3 7.161 -2.378 -9.204 1.00 54.43 H new ATOM 0 HZ2 TRP A 3 3.882 1.358 -9.605 1.00 23.23 H new ATOM 0 HZ3 TRP A 3 6.247 -1.724 -11.395 1.00 72.44 H new ATOM 0 HH2 TRP A 3 4.630 0.120 -11.592 1.00 4.33 H new ATOM 56 N LYS A 4 8.521 -3.826 -3.977 1.00 61.22 N ATOM 57 CA LYS A 4 9.482 -4.849 -3.580 1.00 14.20 C ATOM 58 C LYS A 4 8.774 -6.046 -2.954 1.00 32.12 C ATOM 59 O LYS A 4 9.217 -7.185 -3.098 1.00 1.13 O ATOM 60 CB LYS A 4 10.496 -4.269 -2.592 1.00 41.40 C ATOM 61 CG LYS A 4 11.830 -4.994 -2.594 1.00 65.20 C ATOM 62 CD LYS A 4 12.532 -4.867 -3.936 1.00 23.13 C ATOM 63 CE LYS A 4 14.005 -5.234 -3.831 1.00 73.25 C ATOM 64 NZ LYS A 4 14.831 -4.086 -3.365 1.00 71.33 N ATOM 0 H LYS A 4 8.679 -2.912 -3.553 1.00 61.22 H new ATOM 0 HA LYS A 4 10.007 -5.186 -4.474 1.00 14.20 H new ATOM 0 HB2 LYS A 4 10.663 -3.218 -2.830 1.00 41.40 H new ATOM 0 HB3 LYS A 4 10.074 -4.305 -1.588 1.00 41.40 H new ATOM 0 HG2 LYS A 4 12.467 -4.587 -1.809 1.00 65.20 H new ATOM 0 HG3 LYS A 4 11.673 -6.048 -2.363 1.00 65.20 H new ATOM 0 HD2 LYS A 4 12.046 -5.515 -4.665 1.00 23.13 H new ATOM 0 HD3 LYS A 4 12.436 -3.845 -4.303 1.00 23.13 H new ATOM 0 HE2 LYS A 4 14.123 -6.070 -3.141 1.00 73.25 H new ATOM 0 HE3 LYS A 4 14.366 -5.570 -4.803 1.00 73.25 H new ATOM 0 HZ1 LYS A 4 15.828 -4.377 -3.307 1.00 71.33 H new ATOM 0 HZ2 LYS A 4 14.739 -3.297 -4.036 1.00 71.33 H new ATOM 0 HZ3 LYS A 4 14.504 -3.781 -2.426 1.00 71.33 H new ATOM 78 N GLU A 5 7.671 -5.780 -2.260 1.00 44.02 N ATOM 79 CA GLU A 5 6.903 -6.837 -1.613 1.00 51.12 C ATOM 80 C GLU A 5 5.985 -7.533 -2.614 1.00 41.11 C ATOM 81 O GLU A 5 5.637 -8.702 -2.446 1.00 14.54 O ATOM 82 CB GLU A 5 6.077 -6.264 -0.460 1.00 32.34 C ATOM 83 CG GLU A 5 6.892 -5.983 0.792 1.00 54.04 C ATOM 84 CD GLU A 5 7.663 -4.680 0.705 1.00 61.43 C ATOM 85 OE1 GLU A 5 8.622 -4.506 1.486 1.00 32.21 O ATOM 86 OE2 GLU A 5 7.309 -3.836 -0.144 1.00 14.34 O ATOM 0 H GLU A 5 7.290 -4.843 -2.132 1.00 44.02 H new ATOM 0 HA GLU A 5 7.605 -7.572 -1.218 1.00 51.12 H new ATOM 0 HB2 GLU A 5 5.602 -5.340 -0.789 1.00 32.34 H new ATOM 0 HB3 GLU A 5 5.278 -6.963 -0.214 1.00 32.34 H new ATOM 0 HG2 GLU A 5 6.227 -5.950 1.655 1.00 54.04 H new ATOM 0 HG3 GLU A 5 7.590 -6.804 0.959 1.00 54.04 H new ATOM 93 N VAL A 6 5.596 -6.806 -3.657 1.00 4.43 N ATOM 94 CA VAL A 6 4.720 -7.352 -4.686 1.00 14.24 C ATOM 95 C VAL A 6 5.451 -8.379 -5.542 1.00 60.13 C ATOM 96 O VAL A 6 4.854 -9.346 -6.017 1.00 42.41 O ATOM 97 CB VAL A 6 4.164 -6.241 -5.597 1.00 63.42 C ATOM 98 CG1 VAL A 6 3.214 -6.825 -6.632 1.00 23.10 C ATOM 99 CG2 VAL A 6 3.471 -5.170 -4.769 1.00 40.03 C ATOM 0 H VAL A 6 5.874 -5.837 -3.811 1.00 4.43 H new ATOM 0 HA VAL A 6 3.891 -7.838 -4.171 1.00 14.24 H new ATOM 0 HB VAL A 6 4.997 -5.777 -6.125 1.00 63.42 H new ATOM 0 HG11 VAL A 6 2.831 -6.026 -7.266 1.00 23.10 H new ATOM 0 HG12 VAL A 6 3.746 -7.552 -7.246 1.00 23.10 H new ATOM 0 HG13 VAL A 6 2.383 -7.317 -6.127 1.00 23.10 H new ATOM 0 HG21 VAL A 6 3.084 -4.393 -5.429 1.00 40.03 H new ATOM 0 HG22 VAL A 6 2.647 -5.617 -4.213 1.00 40.03 H new ATOM 0 HG23 VAL A 6 4.184 -4.731 -4.071 1.00 40.03 H new ATOM 109 N VAL A 7 6.748 -8.164 -5.736 1.00 44.11 N ATOM 110 CA VAL A 7 7.563 -9.072 -6.534 1.00 61.05 C ATOM 111 C VAL A 7 7.744 -10.412 -5.830 1.00 15.10 C ATOM 112 O VAL A 7 7.764 -11.463 -6.470 1.00 45.55 O ATOM 113 CB VAL A 7 8.949 -8.469 -6.831 1.00 23.45 C ATOM 114 CG1 VAL A 7 9.757 -9.400 -7.722 1.00 60.11 C ATOM 115 CG2 VAL A 7 8.807 -7.096 -7.469 1.00 63.02 C ATOM 0 H VAL A 7 7.257 -7.368 -5.351 1.00 44.11 H new ATOM 0 HA VAL A 7 7.034 -9.228 -7.474 1.00 61.05 H new ATOM 0 HB VAL A 7 9.485 -8.352 -5.889 1.00 23.45 H new ATOM 0 HG11 VAL A 7 10.733 -8.957 -7.921 1.00 60.11 H new ATOM 0 HG12 VAL A 7 9.889 -10.359 -7.221 1.00 60.11 H new ATOM 0 HG13 VAL A 7 9.229 -9.552 -8.663 1.00 60.11 H new ATOM 0 HG21 VAL A 7 9.796 -6.685 -7.672 1.00 63.02 H new ATOM 0 HG22 VAL A 7 8.252 -7.184 -8.403 1.00 63.02 H new ATOM 0 HG23 VAL A 7 8.271 -6.433 -6.790 1.00 63.02 H new ATOM 125 N GLN A 8 7.873 -10.366 -4.508 1.00 31.50 N ATOM 126 CA GLN A 8 8.052 -11.578 -3.716 1.00 53.23 C ATOM 127 C GLN A 8 6.921 -12.568 -3.974 1.00 32.24 C ATOM 128 O GLN A 8 7.102 -13.778 -3.848 1.00 22.42 O ATOM 129 CB GLN A 8 8.116 -11.234 -2.227 1.00 72.31 C ATOM 130 CG GLN A 8 8.423 -12.430 -1.340 1.00 15.24 C ATOM 131 CD GLN A 8 9.837 -12.944 -1.522 1.00 30.15 C ATOM 132 OE1 GLN A 8 10.806 -12.205 -1.346 1.00 40.23 O ATOM 133 NE2 GLN A 8 9.963 -14.218 -1.875 1.00 2.11 N ATOM 0 H GLN A 8 7.857 -9.504 -3.963 1.00 31.50 H new ATOM 0 HA GLN A 8 8.992 -12.043 -4.015 1.00 53.23 H new ATOM 0 HB2 GLN A 8 8.879 -10.471 -2.071 1.00 72.31 H new ATOM 0 HB3 GLN A 8 7.164 -10.800 -1.921 1.00 72.31 H new ATOM 0 HG2 GLN A 8 8.273 -12.152 -0.297 1.00 15.24 H new ATOM 0 HG3 GLN A 8 7.718 -13.232 -1.561 1.00 15.24 H new ATOM 0 HE21 GLN A 8 9.132 -14.794 -2.010 1.00 2.11 H new ATOM 0 HE22 GLN A 8 10.890 -14.620 -2.011 1.00 2.11 H new ATOM 142 N ASN A 9 5.753 -12.045 -4.334 1.00 64.11 N ATOM 143 CA ASN A 9 4.592 -12.884 -4.608 1.00 41.22 C ATOM 144 C ASN A 9 4.678 -13.492 -6.005 1.00 12.12 C ATOM 145 O ASN A 9 4.111 -14.552 -6.268 1.00 2.24 O ATOM 146 CB ASN A 9 3.305 -12.068 -4.473 1.00 33.30 C ATOM 147 CG ASN A 9 2.123 -12.920 -4.051 1.00 13.50 C ATOM 148 OD1 ASN A 9 1.068 -12.896 -4.686 1.00 2.31 O ATOM 149 ND2 ASN A 9 2.294 -13.677 -2.974 1.00 20.21 N ATOM 0 H ASN A 9 5.586 -11.045 -4.443 1.00 64.11 H new ATOM 0 HA ASN A 9 4.579 -13.694 -3.879 1.00 41.22 H new ATOM 0 HB2 ASN A 9 3.456 -11.274 -3.742 1.00 33.30 H new ATOM 0 HB3 ASN A 9 3.081 -11.587 -5.425 1.00 33.30 H new ATOM 0 HD21 ASN A 9 1.534 -14.270 -2.642 1.00 20.21 H new ATOM 0 HD22 ASN A 9 3.186 -13.665 -2.479 1.00 20.21 H new ATOM 156 N GLY A 10 5.392 -12.813 -6.898 1.00 13.44 N ATOM 157 CA GLY A 10 5.539 -13.301 -8.256 1.00 62.11 C ATOM 158 C GLY A 10 6.683 -14.286 -8.397 1.00 72.01 C ATOM 159 O GLY A 10 6.677 -15.129 -9.294 1.00 15.13 O ATOM 0 H GLY A 10 5.871 -11.934 -6.705 1.00 13.44 H new ATOM 0 HA2 GLY A 10 4.611 -13.779 -8.569 1.00 62.11 H new ATOM 0 HA3 GLY A 10 5.705 -12.457 -8.926 1.00 62.11 H new ATOM 163 N GLN A 11 7.667 -14.178 -7.511 1.00 22.35 N ATOM 164 CA GLN A 11 8.824 -15.066 -7.542 1.00 52.45 C ATOM 165 C GLN A 11 8.542 -16.355 -6.778 1.00 71.14 C ATOM 166 O GLN A 11 8.986 -17.434 -7.173 1.00 41.32 O ATOM 167 CB GLN A 11 10.047 -14.365 -6.950 1.00 4.32 C ATOM 168 CG GLN A 11 10.424 -13.082 -7.674 1.00 32.03 C ATOM 169 CD GLN A 11 10.450 -13.248 -9.180 1.00 64.53 C ATOM 170 OE1 GLN A 11 9.301 -13.057 -9.818 1.00 43.33 O flip ATOM 171 NE2 GLN A 11 11.492 -13.546 -9.765 1.00 22.44 N flip ATOM 0 H GLN A 11 7.687 -13.485 -6.763 1.00 22.35 H new ATOM 0 HA GLN A 11 9.028 -15.320 -8.582 1.00 52.45 H new ATOM 0 HB2 GLN A 11 9.853 -14.137 -5.902 1.00 4.32 H new ATOM 0 HB3 GLN A 11 10.895 -15.049 -6.975 1.00 4.32 H new ATOM 0 HG2 GLN A 11 9.713 -12.299 -7.411 1.00 32.03 H new ATOM 0 HG3 GLN A 11 11.404 -12.751 -7.332 1.00 32.03 H new ATOM 0 HE21 GLN A 11 12.353 -13.684 -9.235 1.00 22.44 H new ATOM 0 HE22 GLN A 11 11.494 -13.655 -10.779 1.00 22.44 H new ATOM 180 N THR A 12 7.801 -16.237 -5.681 1.00 73.10 N ATOM 181 CA THR A 12 7.461 -17.392 -4.860 1.00 73.54 C ATOM 182 C THR A 12 6.855 -18.508 -5.705 1.00 10.41 C ATOM 183 O THR A 12 6.995 -19.688 -5.383 1.00 73.05 O ATOM 184 CB THR A 12 6.471 -17.016 -3.742 1.00 11.50 C ATOM 185 OG1 THR A 12 6.284 -18.127 -2.858 1.00 52.34 O ATOM 186 CG2 THR A 12 5.131 -16.593 -4.325 1.00 73.50 C ATOM 0 H THR A 12 7.425 -15.352 -5.340 1.00 73.10 H new ATOM 0 HA THR A 12 8.389 -17.743 -4.410 1.00 73.54 H new ATOM 0 HB THR A 12 6.888 -16.177 -3.185 1.00 11.50 H new ATOM 0 HG1 THR A 12 5.654 -17.879 -2.149 1.00 52.34 H new ATOM 0 HG21 THR A 12 4.448 -16.332 -3.516 1.00 73.50 H new ATOM 0 HG22 THR A 12 5.273 -15.728 -4.973 1.00 73.50 H new ATOM 0 HG23 THR A 12 4.710 -17.415 -4.904 1.00 73.50 H new ATOM 194 N ILE A 13 6.183 -18.126 -6.786 1.00 31.32 N ATOM 195 CA ILE A 13 5.558 -19.095 -7.677 1.00 74.33 C ATOM 196 C ILE A 13 6.522 -19.536 -8.773 1.00 30.50 C ATOM 197 O ILE A 13 6.456 -20.668 -9.255 1.00 13.52 O ATOM 198 CB ILE A 13 4.286 -18.522 -8.329 1.00 55.41 C ATOM 199 CG1 ILE A 13 3.383 -17.889 -7.268 1.00 22.04 C ATOM 200 CG2 ILE A 13 3.540 -19.611 -9.085 1.00 30.53 C ATOM 201 CD1 ILE A 13 2.143 -17.238 -7.839 1.00 2.30 C ATOM 0 H ILE A 13 6.058 -17.153 -7.065 1.00 31.32 H new ATOM 0 HA ILE A 13 5.287 -19.956 -7.066 1.00 74.33 H new ATOM 0 HB ILE A 13 4.578 -17.749 -9.040 1.00 55.41 H new ATOM 0 HG12 ILE A 13 3.084 -18.655 -6.553 1.00 22.04 H new ATOM 0 HG13 ILE A 13 3.954 -17.142 -6.716 1.00 22.04 H new ATOM 0 HG21 ILE A 13 2.644 -19.189 -9.540 1.00 30.53 H new ATOM 0 HG22 ILE A 13 4.184 -20.020 -9.864 1.00 30.53 H new ATOM 0 HG23 ILE A 13 3.257 -20.405 -8.394 1.00 30.53 H new ATOM 0 HD11 ILE A 13 1.551 -16.811 -7.030 1.00 2.30 H new ATOM 0 HD12 ILE A 13 2.433 -16.449 -8.532 1.00 2.30 H new ATOM 0 HD13 ILE A 13 1.550 -17.985 -8.367 1.00 2.30 H new ATOM 213 N PHE A 14 7.419 -18.637 -9.161 1.00 44.43 N ATOM 214 CA PHE A 14 8.399 -18.933 -10.200 1.00 2.11 C ATOM 215 C PHE A 14 9.467 -19.893 -9.683 1.00 12.44 C ATOM 216 O PHE A 14 9.684 -20.962 -10.252 1.00 32.21 O ATOM 217 CB PHE A 14 9.055 -17.642 -10.696 1.00 34.24 C ATOM 218 CG PHE A 14 10.172 -17.874 -11.672 1.00 71.03 C ATOM 219 CD1 PHE A 14 11.467 -18.083 -11.227 1.00 20.32 C ATOM 220 CD2 PHE A 14 9.927 -17.882 -13.036 1.00 70.11 C ATOM 221 CE1 PHE A 14 12.497 -18.297 -12.123 1.00 24.31 C ATOM 222 CE2 PHE A 14 10.953 -18.096 -13.937 1.00 2.02 C ATOM 223 CZ PHE A 14 12.240 -18.303 -13.480 1.00 2.43 C ATOM 0 H PHE A 14 7.488 -17.697 -8.772 1.00 44.43 H new ATOM 0 HA PHE A 14 7.878 -19.410 -11.030 1.00 2.11 H new ATOM 0 HB2 PHE A 14 8.297 -17.016 -11.166 1.00 34.24 H new ATOM 0 HB3 PHE A 14 9.440 -17.088 -9.840 1.00 34.24 H new ATOM 0 HD1 PHE A 14 11.674 -18.079 -10.167 1.00 20.32 H new ATOM 0 HD2 PHE A 14 8.923 -17.719 -13.399 1.00 70.11 H new ATOM 0 HE1 PHE A 14 13.502 -18.459 -11.762 1.00 24.31 H new ATOM 0 HE2 PHE A 14 10.749 -18.101 -14.997 1.00 2.02 H new ATOM 0 HZ PHE A 14 13.044 -18.469 -14.182 1.00 2.43 H new ATOM 233 N SER A 15 10.131 -19.501 -8.600 1.00 21.43 N ATOM 234 CA SER A 15 11.179 -20.324 -8.007 1.00 43.13 C ATOM 235 C SER A 15 10.664 -21.728 -7.707 1.00 73.02 C ATOM 236 O SER A 15 11.426 -22.694 -7.705 1.00 43.12 O ATOM 237 CB SER A 15 11.702 -19.675 -6.724 1.00 71.11 C ATOM 238 OG SER A 15 12.594 -20.539 -6.043 1.00 23.45 O ATOM 0 H SER A 15 9.962 -18.619 -8.116 1.00 21.43 H new ATOM 0 HA SER A 15 11.995 -20.402 -8.725 1.00 43.13 H new ATOM 0 HB2 SER A 15 12.209 -18.741 -6.966 1.00 71.11 H new ATOM 0 HB3 SER A 15 10.865 -19.424 -6.072 1.00 71.11 H new ATOM 0 HG SER A 15 12.915 -20.101 -5.228 1.00 23.45 H new ATOM 244 N ALA A 16 9.363 -21.832 -7.454 1.00 22.41 N ATOM 245 CA ALA A 16 8.744 -23.117 -7.154 1.00 60.54 C ATOM 246 C ALA A 16 8.907 -24.090 -8.318 1.00 1.13 C ATOM 247 O ALA A 16 8.903 -25.305 -8.129 1.00 31.53 O ATOM 248 CB ALA A 16 7.271 -22.929 -6.824 1.00 32.21 C ATOM 0 H ALA A 16 8.718 -21.042 -7.451 1.00 22.41 H new ATOM 0 HA ALA A 16 9.248 -23.541 -6.286 1.00 60.54 H new ATOM 0 HB1 ALA A 16 6.821 -23.897 -6.602 1.00 32.21 H new ATOM 0 HB2 ALA A 16 7.173 -22.276 -5.957 1.00 32.21 H new ATOM 0 HB3 ALA A 16 6.762 -22.479 -7.676 1.00 32.21 H new ATOM 254 N GLY A 17 9.050 -23.546 -9.523 1.00 1.35 N ATOM 255 CA GLY A 17 9.212 -24.380 -10.699 1.00 34.11 C ATOM 256 C GLY A 17 10.390 -25.326 -10.581 1.00 71.32 C ATOM 257 O GLY A 17 10.437 -26.355 -11.255 1.00 51.12 O ATOM 0 H GLY A 17 9.056 -22.542 -9.705 1.00 1.35 H new ATOM 0 HA2 GLY A 17 8.301 -24.957 -10.860 1.00 34.11 H new ATOM 0 HA3 GLY A 17 9.346 -23.745 -11.575 1.00 34.11 H new ATOM 261 N GLN A 18 11.344 -24.977 -9.724 1.00 70.23 N ATOM 262 CA GLN A 18 12.529 -25.803 -9.523 1.00 50.32 C ATOM 263 C GLN A 18 12.220 -26.987 -8.613 1.00 14.41 C ATOM 264 O GLN A 18 12.443 -28.141 -8.980 1.00 15.44 O ATOM 265 CB GLN A 18 13.663 -24.968 -8.926 1.00 12.41 C ATOM 266 CG GLN A 18 13.863 -23.630 -9.619 1.00 1.50 C ATOM 267 CD GLN A 18 15.299 -23.148 -9.555 1.00 22.23 C ATOM 268 OE1 GLN A 18 16.228 -23.946 -9.428 1.00 25.10 O ATOM 269 NE2 GLN A 18 15.489 -21.837 -9.642 1.00 52.23 N ATOM 0 H GLN A 18 11.320 -24.129 -9.158 1.00 70.23 H new ATOM 0 HA GLN A 18 12.842 -26.187 -10.494 1.00 50.32 H new ATOM 0 HB2 GLN A 18 13.457 -24.794 -7.870 1.00 12.41 H new ATOM 0 HB3 GLN A 18 14.590 -25.538 -8.980 1.00 12.41 H new ATOM 0 HG2 GLN A 18 13.559 -23.717 -10.662 1.00 1.50 H new ATOM 0 HG3 GLN A 18 13.213 -22.886 -9.158 1.00 1.50 H new ATOM 0 HE21 GLN A 18 14.690 -21.212 -9.747 1.00 52.23 H new ATOM 0 HE22 GLN A 18 16.434 -21.455 -9.604 1.00 52.23 H new ATOM 278 N LYS A 19 11.705 -26.693 -7.424 1.00 31.44 N ATOM 279 CA LYS A 19 11.363 -27.733 -6.460 1.00 5.23 C ATOM 280 C LYS A 19 10.222 -28.601 -6.978 1.00 34.42 C ATOM 281 O LYS A 19 10.148 -29.793 -6.675 1.00 72.11 O ATOM 282 CB LYS A 19 10.974 -27.106 -5.119 1.00 52.11 C ATOM 283 CG LYS A 19 12.147 -26.503 -4.366 1.00 53.40 C ATOM 284 CD LYS A 19 11.722 -25.966 -3.009 1.00 72.33 C ATOM 285 CE LYS A 19 10.975 -24.648 -3.140 1.00 54.12 C ATOM 286 NZ LYS A 19 10.926 -23.908 -1.849 1.00 55.40 N ATOM 0 H LYS A 19 11.515 -25.743 -7.105 1.00 31.44 H new ATOM 0 HA LYS A 19 12.240 -28.364 -6.318 1.00 5.23 H new ATOM 0 HB2 LYS A 19 10.228 -26.331 -5.293 1.00 52.11 H new ATOM 0 HB3 LYS A 19 10.505 -27.866 -4.495 1.00 52.11 H new ATOM 0 HG2 LYS A 19 12.922 -27.258 -4.233 1.00 53.40 H new ATOM 0 HG3 LYS A 19 12.584 -25.698 -4.956 1.00 53.40 H new ATOM 0 HD2 LYS A 19 11.086 -26.698 -2.510 1.00 72.33 H new ATOM 0 HD3 LYS A 19 12.601 -25.826 -2.380 1.00 72.33 H new ATOM 0 HE2 LYS A 19 11.460 -24.029 -3.895 1.00 54.12 H new ATOM 0 HE3 LYS A 19 9.960 -24.839 -3.488 1.00 54.12 H new ATOM 0 HZ1 LYS A 19 10.409 -23.015 -1.980 1.00 55.40 H new ATOM 0 HZ2 LYS A 19 10.441 -24.488 -1.135 1.00 55.40 H new ATOM 0 HZ3 LYS A 19 11.894 -23.703 -1.529 1.00 55.40 H new ATOM 300 N LEU A 20 9.334 -27.998 -7.761 1.00 20.32 N ATOM 301 CA LEU A 20 8.196 -28.717 -8.323 1.00 30.43 C ATOM 302 C LEU A 20 8.561 -29.354 -9.660 1.00 32.42 C ATOM 303 O LEU A 20 7.699 -29.876 -10.366 1.00 41.23 O ATOM 304 CB LEU A 20 7.008 -27.771 -8.503 1.00 51.10 C ATOM 305 CG LEU A 20 6.319 -27.306 -7.219 1.00 60.44 C ATOM 306 CD1 LEU A 20 5.144 -26.396 -7.543 1.00 63.53 C ATOM 307 CD2 LEU A 20 5.859 -28.502 -6.398 1.00 62.11 C ATOM 0 H LEU A 20 9.380 -27.013 -8.021 1.00 20.32 H new ATOM 0 HA LEU A 20 7.919 -29.509 -7.628 1.00 30.43 H new ATOM 0 HB2 LEU A 20 7.350 -26.891 -9.047 1.00 51.10 H new ATOM 0 HB3 LEU A 20 6.267 -28.266 -9.130 1.00 51.10 H new ATOM 0 HG LEU A 20 7.038 -26.739 -6.628 1.00 60.44 H new ATOM 0 HD11 LEU A 20 4.666 -26.075 -6.617 1.00 63.53 H new ATOM 0 HD12 LEU A 20 5.500 -25.523 -8.089 1.00 63.53 H new ATOM 0 HD13 LEU A 20 4.423 -26.937 -8.155 1.00 63.53 H new ATOM 0 HD21 LEU A 20 5.371 -28.153 -5.488 1.00 62.11 H new ATOM 0 HD22 LEU A 20 5.156 -29.095 -6.982 1.00 62.11 H new ATOM 0 HD23 LEU A 20 6.721 -29.116 -6.135 1.00 62.11 H new