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+ -123:sc= 1.36 (180deg=-0.114) USER MOD Single : A 8 GLN : amide:sc= -0.0511 X(o=-0.051,f=-0.082) USER MOD Single : A 9 ASN : amide:sc= -0.0039 X(o=-0.0039,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0837 K(o=-0.084,f=-1.9) 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= -0.16 X(o=-0.16,f=-0.16) USER MOD Single : A 19 LYS NZ :NH3+ -123:sc= -0.411 (180deg=-1.88!) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 5.361 -4.365 -2.279 1.00 3.42 N ATOM 33 CA TRP A 3 5.550 -4.873 -3.633 1.00 34.53 C ATOM 34 C TRP A 3 6.630 -5.949 -3.665 1.00 35.34 C ATOM 35 O TRP A 3 6.619 -6.829 -4.526 1.00 13.01 O ATOM 36 CB TRP A 3 5.921 -3.732 -4.581 1.00 73.53 C ATOM 37 CG TRP A 3 7.277 -3.155 -4.313 1.00 44.52 C ATOM 38 CD1 TRP A 3 7.573 -2.103 -3.494 1.00 13.51 C ATOM 39 CD2 TRP A 3 8.522 -3.596 -4.868 1.00 15.54 C ATOM 40 NE1 TRP A 3 8.926 -1.863 -3.506 1.00 13.13 N ATOM 41 CE2 TRP A 3 9.530 -2.766 -4.340 1.00 2.31 C ATOM 42 CE3 TRP A 3 8.882 -4.612 -5.757 1.00 1.44 C ATOM 43 CZ2 TRP A 3 10.873 -2.922 -4.674 1.00 53.11 C ATOM 44 CZ3 TRP A 3 10.215 -4.765 -6.087 1.00 70.15 C ATOM 45 CH2 TRP A 3 11.197 -3.925 -5.547 1.00 2.32 C ATOM 0 HA TRP A 3 4.611 -5.318 -3.962 1.00 34.53 H new ATOM 0 HB2 TRP A 3 5.885 -4.096 -5.608 1.00 73.53 H new ATOM 0 HB3 TRP A 3 5.175 -2.942 -4.497 1.00 73.53 H new ATOM 0 HD1 TRP A 3 6.850 -1.542 -2.921 1.00 13.51 H new ATOM 0 HE1 TRP A 3 9.403 -1.131 -2.979 1.00 13.13 H new ATOM 0 HE3 TRP A 3 8.132 -5.265 -6.178 1.00 1.44 H new ATOM 0 HZ2 TRP A 3 11.632 -2.275 -4.259 1.00 53.11 H new ATOM 0 HZ3 TRP A 3 10.505 -5.546 -6.774 1.00 70.15 H new ATOM 0 HH2 TRP A 3 12.230 -4.072 -5.825 1.00 2.32 H new ATOM 56 N LYS A 4 7.562 -5.874 -2.721 1.00 34.14 N ATOM 57 CA LYS A 4 8.649 -6.842 -2.639 1.00 74.42 C ATOM 58 C LYS A 4 8.105 -8.258 -2.474 1.00 1.03 C ATOM 59 O LYS A 4 8.663 -9.213 -3.013 1.00 55.03 O ATOM 60 CB LYS A 4 9.577 -6.501 -1.471 1.00 74.21 C ATOM 61 CG LYS A 4 10.634 -5.467 -1.816 1.00 61.04 C ATOM 62 CD LYS A 4 11.897 -6.119 -2.355 1.00 12.14 C ATOM 63 CE LYS A 4 13.131 -5.289 -2.038 1.00 2.52 C ATOM 64 NZ LYS A 4 13.161 -4.020 -2.817 1.00 1.20 N ATOM 0 H LYS A 4 7.586 -5.152 -2.001 1.00 34.14 H new ATOM 0 HA LYS A 4 9.215 -6.795 -3.569 1.00 74.42 H new ATOM 0 HB2 LYS A 4 8.978 -6.132 -0.638 1.00 74.21 H new ATOM 0 HB3 LYS A 4 10.069 -7.412 -1.131 1.00 74.21 H new ATOM 0 HG2 LYS A 4 10.237 -4.773 -2.557 1.00 61.04 H new ATOM 0 HG3 LYS A 4 10.876 -4.882 -0.928 1.00 61.04 H new ATOM 0 HD2 LYS A 4 12.006 -7.114 -1.924 1.00 12.14 H new ATOM 0 HD3 LYS A 4 11.810 -6.246 -3.434 1.00 12.14 H new ATOM 0 HE2 LYS A 4 13.152 -5.061 -0.972 1.00 2.52 H new ATOM 0 HE3 LYS A 4 14.026 -5.871 -2.257 1.00 2.52 H new ATOM 0 HZ1 LYS A 4 14.041 -3.973 -3.369 1.00 1.20 H new ATOM 0 HZ2 LYS A 4 12.345 -3.989 -3.461 1.00 1.20 H new ATOM 0 HZ3 LYS A 4 13.118 -3.211 -2.165 1.00 1.20 H new ATOM 78 N GLU A 5 7.013 -8.384 -1.726 1.00 25.25 N ATOM 79 CA GLU A 5 6.395 -9.684 -1.491 1.00 3.13 C ATOM 80 C GLU A 5 5.588 -10.130 -2.706 1.00 54.21 C ATOM 81 O GLU A 5 5.471 -11.323 -2.984 1.00 73.41 O ATOM 82 CB GLU A 5 5.492 -9.628 -0.257 1.00 22.42 C ATOM 83 CG GLU A 5 6.231 -9.277 1.023 1.00 24.03 C ATOM 84 CD GLU A 5 7.138 -10.396 1.499 1.00 12.44 C ATOM 85 OE1 GLU A 5 6.629 -11.338 2.142 1.00 52.10 O ATOM 86 OE2 GLU A 5 8.355 -10.329 1.230 1.00 42.10 O ATOM 0 H GLU A 5 6.539 -7.603 -1.273 1.00 25.25 H new ATOM 0 HA GLU A 5 7.189 -10.410 -1.318 1.00 3.13 H new ATOM 0 HB2 GLU A 5 4.706 -8.892 -0.426 1.00 22.42 H new ATOM 0 HB3 GLU A 5 5.003 -10.594 -0.131 1.00 22.42 H new ATOM 0 HG2 GLU A 5 6.825 -8.378 0.860 1.00 24.03 H new ATOM 0 HG3 GLU A 5 5.507 -9.044 1.804 1.00 24.03 H new ATOM 93 N VAL A 6 5.031 -9.162 -3.427 1.00 41.42 N ATOM 94 CA VAL A 6 4.235 -9.453 -4.613 1.00 54.11 C ATOM 95 C VAL A 6 5.030 -10.274 -5.622 1.00 5.34 C ATOM 96 O VAL A 6 4.525 -11.244 -6.186 1.00 54.43 O ATOM 97 CB VAL A 6 3.745 -8.160 -5.292 1.00 42.11 C ATOM 98 CG1 VAL A 6 2.938 -8.484 -6.540 1.00 21.41 C ATOM 99 CG2 VAL A 6 2.926 -7.325 -4.319 1.00 60.04 C ATOM 0 H VAL A 6 5.117 -8.169 -3.210 1.00 41.42 H new ATOM 0 HA VAL A 6 3.372 -10.029 -4.280 1.00 54.11 H new ATOM 0 HB VAL A 6 4.615 -7.576 -5.593 1.00 42.11 H new ATOM 0 HG11 VAL A 6 2.601 -7.558 -7.006 1.00 21.41 H new ATOM 0 HG12 VAL A 6 3.561 -9.037 -7.243 1.00 21.41 H new ATOM 0 HG13 VAL A 6 2.073 -9.089 -6.267 1.00 21.41 H new ATOM 0 HG21 VAL A 6 2.588 -6.415 -4.815 1.00 60.04 H new ATOM 0 HG22 VAL A 6 2.062 -7.899 -3.985 1.00 60.04 H new ATOM 0 HG23 VAL A 6 3.541 -7.062 -3.458 1.00 60.04 H new ATOM 109 N VAL A 7 6.280 -9.878 -5.843 1.00 61.45 N ATOM 110 CA VAL A 7 7.148 -10.578 -6.783 1.00 71.31 C ATOM 111 C VAL A 7 7.416 -12.007 -6.324 1.00 22.12 C ATOM 112 O VAL A 7 7.519 -12.922 -7.140 1.00 63.22 O ATOM 113 CB VAL A 7 8.492 -9.846 -6.958 1.00 74.23 C ATOM 114 CG1 VAL A 7 9.335 -10.527 -8.025 1.00 44.55 C ATOM 115 CG2 VAL A 7 8.260 -8.383 -7.303 1.00 54.22 C ATOM 0 H VAL A 7 6.714 -9.077 -5.384 1.00 61.45 H new ATOM 0 HA VAL A 7 6.627 -10.599 -7.740 1.00 71.31 H new ATOM 0 HB VAL A 7 9.037 -9.891 -6.015 1.00 74.23 H new ATOM 0 HG11 VAL A 7 10.281 -9.996 -8.135 1.00 44.55 H new ATOM 0 HG12 VAL A 7 9.530 -11.558 -7.731 1.00 44.55 H new ATOM 0 HG13 VAL A 7 8.800 -10.515 -8.974 1.00 44.55 H new ATOM 0 HG21 VAL A 7 9.220 -7.881 -7.423 1.00 54.22 H new ATOM 0 HG22 VAL A 7 7.695 -8.314 -8.233 1.00 54.22 H new ATOM 0 HG23 VAL A 7 7.698 -7.905 -6.501 1.00 54.22 H new ATOM 125 N GLN A 8 7.528 -12.190 -5.012 1.00 73.11 N ATOM 126 CA GLN A 8 7.784 -13.508 -4.444 1.00 63.33 C ATOM 127 C GLN A 8 6.736 -14.514 -4.909 1.00 23.44 C ATOM 128 O GLN A 8 7.007 -15.711 -4.997 1.00 64.15 O ATOM 129 CB GLN A 8 7.797 -13.435 -2.916 1.00 74.25 C ATOM 130 CG GLN A 8 8.166 -14.749 -2.247 1.00 74.44 C ATOM 131 CD GLN A 8 9.605 -15.151 -2.504 1.00 74.24 C ATOM 132 OE1 GLN A 8 10.531 -14.378 -2.258 1.00 33.12 O ATOM 133 NE2 GLN A 8 9.800 -16.366 -3.003 1.00 22.54 N ATOM 0 H GLN A 8 7.445 -11.442 -4.323 1.00 73.11 H new ATOM 0 HA GLN A 8 8.761 -13.842 -4.792 1.00 63.33 H new ATOM 0 HB2 GLN A 8 8.504 -12.667 -2.603 1.00 74.25 H new ATOM 0 HB3 GLN A 8 6.813 -13.123 -2.567 1.00 74.25 H new ATOM 0 HG2 GLN A 8 8.003 -14.664 -1.173 1.00 74.44 H new ATOM 0 HG3 GLN A 8 7.503 -15.535 -2.609 1.00 74.44 H new ATOM 0 HE21 GLN A 8 9.003 -16.974 -3.192 1.00 22.54 H new ATOM 0 HE22 GLN A 8 10.747 -16.691 -3.198 1.00 22.54 H new ATOM 142 N ASN A 9 5.538 -14.020 -5.203 1.00 62.12 N ATOM 143 CA ASN A 9 4.449 -14.877 -5.658 1.00 13.54 C ATOM 144 C ASN A 9 4.679 -15.334 -7.095 1.00 5.13 C ATOM 145 O ASN A 9 4.217 -16.400 -7.500 1.00 4.41 O ATOM 146 CB ASN A 9 3.114 -14.137 -5.554 1.00 55.42 C ATOM 147 CG ASN A 9 1.951 -15.075 -5.296 1.00 72.42 C ATOM 148 OD1 ASN A 9 1.105 -15.288 -6.166 1.00 3.34 O ATOM 149 ND2 ASN A 9 1.903 -15.642 -4.096 1.00 64.54 N ATOM 0 H ASN A 9 5.297 -13.031 -5.134 1.00 62.12 H new ATOM 0 HA ASN A 9 4.421 -15.758 -5.016 1.00 13.54 H new ATOM 0 HB2 ASN A 9 3.170 -13.403 -4.750 1.00 55.42 H new ATOM 0 HB3 ASN A 9 2.935 -13.586 -6.477 1.00 55.42 H new ATOM 0 HD21 ASN A 9 1.144 -16.283 -3.865 1.00 64.54 H new ATOM 0 HD22 ASN A 9 2.625 -15.437 -3.406 1.00 64.54 H new ATOM 156 N GLY A 10 5.399 -14.519 -7.861 1.00 71.51 N ATOM 157 CA GLY A 10 5.679 -14.857 -9.244 1.00 61.53 C ATOM 158 C GLY A 10 6.944 -15.679 -9.396 1.00 31.15 C ATOM 159 O GLY A 10 7.068 -16.472 -10.329 1.00 10.15 O ATOM 0 H GLY A 10 5.793 -13.632 -7.548 1.00 71.51 H new ATOM 0 HA2 GLY A 10 4.837 -15.412 -9.657 1.00 61.53 H new ATOM 0 HA3 GLY A 10 5.773 -13.941 -9.827 1.00 61.53 H new ATOM 163 N GLN A 11 7.885 -15.488 -8.477 1.00 21.33 N ATOM 164 CA GLN A 11 9.148 -16.217 -8.514 1.00 54.23 C ATOM 165 C GLN A 11 9.006 -17.586 -7.858 1.00 12.05 C ATOM 166 O GLN A 11 9.629 -18.559 -8.284 1.00 0.04 O ATOM 167 CB GLN A 11 10.245 -15.414 -7.814 1.00 43.45 C ATOM 168 CG GLN A 11 10.473 -14.038 -8.420 1.00 72.03 C ATOM 169 CD GLN A 11 11.196 -14.099 -9.751 1.00 44.11 C ATOM 170 OE1 GLN A 11 11.746 -15.135 -10.125 1.00 24.20 O ATOM 171 NE2 GLN A 11 11.200 -12.986 -10.475 1.00 12.52 N ATOM 0 H GLN A 11 7.797 -14.835 -7.698 1.00 21.33 H new ATOM 0 HA GLN A 11 9.424 -16.362 -9.558 1.00 54.23 H new ATOM 0 HB2 GLN A 11 9.985 -15.300 -6.762 1.00 43.45 H new ATOM 0 HB3 GLN A 11 11.177 -15.978 -7.852 1.00 43.45 H new ATOM 0 HG2 GLN A 11 9.512 -13.541 -8.555 1.00 72.03 H new ATOM 0 HG3 GLN A 11 11.051 -13.430 -7.724 1.00 72.03 H new ATOM 0 HE21 GLN A 11 10.732 -12.149 -10.127 1.00 12.52 H new ATOM 0 HE22 GLN A 11 11.672 -12.968 -11.379 1.00 12.52 H new ATOM 180 N THR A 12 8.182 -17.655 -6.816 1.00 72.15 N ATOM 181 CA THR A 12 7.959 -18.904 -6.100 1.00 21.34 C ATOM 182 C THR A 12 7.582 -20.028 -7.058 1.00 32.33 C ATOM 183 O THR A 12 7.903 -21.193 -6.820 1.00 33.12 O ATOM 184 CB THR A 12 6.851 -18.754 -5.040 1.00 71.43 C ATOM 185 OG1 THR A 12 6.742 -19.958 -4.272 1.00 13.31 O ATOM 186 CG2 THR A 12 5.514 -18.442 -5.696 1.00 62.30 C ATOM 0 H THR A 12 7.658 -16.860 -6.450 1.00 72.15 H new ATOM 0 HA THR A 12 8.896 -19.154 -5.602 1.00 21.34 H new ATOM 0 HB THR A 12 7.117 -17.927 -4.382 1.00 71.43 H new ATOM 0 HG1 THR A 12 6.037 -19.854 -3.599 1.00 13.31 H new ATOM 0 HG21 THR A 12 4.747 -18.340 -4.928 1.00 62.30 H new ATOM 0 HG22 THR A 12 5.592 -17.510 -6.256 1.00 62.30 H new ATOM 0 HG23 THR A 12 5.244 -19.251 -6.374 1.00 62.30 H new ATOM 194 N ILE A 13 6.900 -19.672 -8.141 1.00 32.10 N ATOM 195 CA ILE A 13 6.481 -20.652 -9.136 1.00 12.43 C ATOM 196 C ILE A 13 7.517 -20.784 -10.247 1.00 34.31 C ATOM 197 O ILE A 13 7.611 -21.823 -10.902 1.00 11.42 O ATOM 198 CB ILE A 13 5.123 -20.277 -9.758 1.00 15.24 C ATOM 199 CG1 ILE A 13 4.078 -20.059 -8.661 1.00 73.12 C ATOM 200 CG2 ILE A 13 4.666 -21.359 -10.724 1.00 70.24 C ATOM 201 CD1 ILE A 13 2.776 -19.483 -9.173 1.00 32.51 C ATOM 0 H ILE A 13 6.626 -18.713 -8.352 1.00 32.10 H new ATOM 0 HA ILE A 13 6.383 -21.606 -8.618 1.00 12.43 H new ATOM 0 HB ILE A 13 5.239 -19.347 -10.314 1.00 15.24 H new ATOM 0 HG12 ILE A 13 3.876 -21.010 -8.168 1.00 73.12 H new ATOM 0 HG13 ILE A 13 4.490 -19.390 -7.906 1.00 73.12 H new ATOM 0 HG21 ILE A 13 3.705 -21.079 -11.155 1.00 70.24 H new ATOM 0 HG22 ILE A 13 5.402 -21.471 -11.520 1.00 70.24 H new ATOM 0 HG23 ILE A 13 4.563 -22.304 -10.190 1.00 70.24 H new ATOM 0 HD11 ILE A 13 2.083 -19.355 -8.342 1.00 32.51 H new ATOM 0 HD12 ILE A 13 2.965 -18.516 -9.640 1.00 32.51 H new ATOM 0 HD13 ILE A 13 2.341 -20.162 -9.907 1.00 32.51 H new ATOM 213 N PHE A 14 8.294 -19.726 -10.453 1.00 72.32 N ATOM 214 CA PHE A 14 9.324 -19.724 -11.485 1.00 25.32 C ATOM 215 C PHE A 14 10.497 -20.614 -11.084 1.00 22.34 C ATOM 216 O PHE A 14 10.851 -21.552 -11.798 1.00 24.21 O ATOM 217 CB PHE A 14 9.816 -18.298 -11.742 1.00 23.35 C ATOM 218 CG PHE A 14 10.965 -18.225 -12.706 1.00 63.01 C ATOM 219 CD1 PHE A 14 10.912 -18.891 -13.920 1.00 31.33 C ATOM 220 CD2 PHE A 14 12.099 -17.490 -12.399 1.00 21.32 C ATOM 221 CE1 PHE A 14 11.967 -18.826 -14.810 1.00 4.32 C ATOM 222 CE2 PHE A 14 13.157 -17.421 -13.285 1.00 4.41 C ATOM 223 CZ PHE A 14 13.092 -18.090 -14.491 1.00 60.13 C ATOM 0 H PHE A 14 8.230 -18.859 -9.919 1.00 72.32 H new ATOM 0 HA PHE A 14 8.886 -20.120 -12.401 1.00 25.32 H new ATOM 0 HB2 PHE A 14 8.990 -17.701 -12.128 1.00 23.35 H new ATOM 0 HB3 PHE A 14 10.118 -17.850 -10.795 1.00 23.35 H new ATOM 0 HD1 PHE A 14 10.035 -19.468 -14.174 1.00 31.33 H new ATOM 0 HD2 PHE A 14 12.156 -16.965 -11.457 1.00 21.32 H new ATOM 0 HE1 PHE A 14 11.912 -19.349 -15.753 1.00 4.32 H new ATOM 0 HE2 PHE A 14 14.035 -16.844 -13.034 1.00 4.41 H new ATOM 0 HZ PHE A 14 13.919 -18.038 -15.184 1.00 60.13 H new ATOM 233 N SER A 15 11.096 -20.312 -9.936 1.00 31.41 N ATOM 234 CA SER A 15 12.232 -21.081 -9.441 1.00 34.42 C ATOM 235 C SER A 15 11.834 -22.531 -9.182 1.00 23.53 C ATOM 236 O SER A 15 12.555 -23.459 -9.549 1.00 73.01 O ATOM 237 CB SER A 15 12.779 -20.454 -8.158 1.00 1.44 C ATOM 238 OG SER A 15 13.294 -19.157 -8.404 1.00 5.21 O ATOM 0 H SER A 15 10.813 -19.540 -9.332 1.00 31.41 H new ATOM 0 HA SER A 15 13.010 -21.066 -10.204 1.00 34.42 H new ATOM 0 HB2 SER A 15 11.988 -20.399 -7.410 1.00 1.44 H new ATOM 0 HB3 SER A 15 13.564 -21.088 -7.745 1.00 1.44 H new ATOM 0 HG SER A 15 13.636 -18.777 -7.568 1.00 5.21 H new ATOM 244 N ALA A 16 10.682 -22.718 -8.546 1.00 23.12 N ATOM 245 CA ALA A 16 10.187 -24.054 -8.239 1.00 20.14 C ATOM 246 C ALA A 16 10.069 -24.900 -9.502 1.00 41.21 C ATOM 247 O ALA A 16 10.113 -26.128 -9.445 1.00 54.00 O ATOM 248 CB ALA A 16 8.843 -23.969 -7.531 1.00 12.11 C ATOM 0 H ALA A 16 10.074 -21.961 -8.233 1.00 23.12 H new ATOM 0 HA ALA A 16 10.905 -24.537 -7.576 1.00 20.14 H new ATOM 0 HB1 ALA A 16 8.485 -24.974 -7.308 1.00 12.11 H new ATOM 0 HB2 ALA A 16 8.956 -23.409 -6.602 1.00 12.11 H new ATOM 0 HB3 ALA A 16 8.124 -23.463 -8.175 1.00 12.11 H new ATOM 254 N GLY A 17 9.919 -24.234 -10.643 1.00 13.40 N ATOM 255 CA GLY A 17 9.796 -24.941 -11.904 1.00 52.23 C ATOM 256 C GLY A 17 11.001 -25.811 -12.201 1.00 32.44 C ATOM 257 O GLY A 17 10.926 -26.726 -13.020 1.00 61.32 O ATOM 0 H GLY A 17 9.881 -23.217 -10.716 1.00 13.40 H new ATOM 0 HA2 GLY A 17 8.900 -25.561 -11.883 1.00 52.23 H new ATOM 0 HA3 GLY A 17 9.665 -24.219 -12.710 1.00 52.23 H new ATOM 261 N GLN A 18 12.114 -25.525 -11.533 1.00 61.34 N ATOM 262 CA GLN A 18 13.341 -26.288 -11.732 1.00 74.31 C ATOM 263 C GLN A 18 13.386 -27.497 -10.803 1.00 63.12 C ATOM 264 O GLN A 18 13.698 -28.609 -11.229 1.00 25.42 O ATOM 265 CB GLN A 18 14.563 -25.400 -11.493 1.00 60.33 C ATOM 266 CG GLN A 18 14.584 -24.149 -12.356 1.00 53.11 C ATOM 267 CD GLN A 18 14.184 -24.423 -13.792 1.00 74.53 C ATOM 268 OE1 GLN A 18 14.900 -25.101 -14.530 1.00 2.41 O ATOM 269 NE2 GLN A 18 13.033 -23.898 -14.197 1.00 63.05 N ATOM 0 H GLN A 18 12.192 -24.771 -10.850 1.00 61.34 H new ATOM 0 HA GLN A 18 13.356 -26.644 -12.762 1.00 74.31 H new ATOM 0 HB2 GLN A 18 14.590 -25.108 -10.443 1.00 60.33 H new ATOM 0 HB3 GLN A 18 15.466 -25.979 -11.686 1.00 60.33 H new ATOM 0 HG2 GLN A 18 13.908 -23.407 -11.930 1.00 53.11 H new ATOM 0 HG3 GLN A 18 15.584 -23.717 -12.338 1.00 53.11 H new ATOM 0 HE21 GLN A 18 12.471 -23.343 -13.552 1.00 63.05 H new ATOM 0 HE22 GLN A 18 12.711 -24.050 -15.153 1.00 63.05 H new ATOM 278 N LYS A 19 13.073 -27.272 -9.532 1.00 4.04 N ATOM 279 CA LYS A 19 13.077 -28.342 -8.541 1.00 44.02 C ATOM 280 C LYS A 19 11.951 -29.335 -8.808 1.00 71.15 C ATOM 281 O LYS A 19 12.085 -30.529 -8.537 1.00 73.11 O ATOM 282 CB LYS A 19 12.936 -27.761 -7.132 1.00 62.43 C ATOM 283 CG LYS A 19 11.531 -27.283 -6.810 1.00 2.22 C ATOM 284 CD LYS A 19 11.432 -26.766 -5.384 1.00 52.55 C ATOM 285 CE LYS A 19 12.225 -25.480 -5.201 1.00 74.43 C ATOM 286 NZ LYS A 19 13.633 -25.750 -4.799 1.00 33.04 N ATOM 0 H LYS A 19 12.813 -26.357 -9.163 1.00 4.04 H new ATOM 0 HA LYS A 19 14.028 -28.869 -8.616 1.00 44.02 H new ATOM 0 HB2 LYS A 19 13.229 -28.518 -6.405 1.00 62.43 H new ATOM 0 HB3 LYS A 19 13.629 -26.927 -7.021 1.00 62.43 H new ATOM 0 HG2 LYS A 19 11.246 -26.493 -7.505 1.00 2.22 H new ATOM 0 HG3 LYS A 19 10.826 -28.102 -6.951 1.00 2.22 H new ATOM 0 HD2 LYS A 19 10.386 -26.589 -5.132 1.00 52.55 H new ATOM 0 HD3 LYS A 19 11.802 -27.524 -4.694 1.00 52.55 H new ATOM 0 HE2 LYS A 19 12.215 -24.912 -6.131 1.00 74.43 H new ATOM 0 HE3 LYS A 19 11.743 -24.861 -4.444 1.00 74.43 H new ATOM 0 HZ1 LYS A 19 13.837 -25.264 -3.902 1.00 33.04 H new ATOM 0 HZ2 LYS A 19 13.769 -26.774 -4.677 1.00 33.04 H new ATOM 0 HZ3 LYS A 19 14.278 -25.401 -5.537 1.00 33.04 H new ATOM 300 N LEU A 20 10.842 -28.835 -9.343 1.00 23.11 N ATOM 301 CA LEU A 20 9.692 -29.679 -9.649 1.00 23.13 C ATOM 302 C LEU A 20 9.802 -30.261 -11.055 1.00 2.44 C ATOM 303 O LEU A 20 8.863 -30.875 -11.559 1.00 12.35 O ATOM 304 CB LEU A 20 8.397 -28.877 -9.516 1.00 35.10 C ATOM 305 CG LEU A 20 7.976 -28.512 -8.092 1.00 1.21 C ATOM 306 CD1 LEU A 20 6.666 -27.740 -8.104 1.00 0.44 C ATOM 307 CD2 LEU A 20 7.852 -29.763 -7.235 1.00 22.12 C ATOM 0 H LEU A 20 10.715 -27.850 -9.574 1.00 23.11 H new ATOM 0 HA LEU A 20 9.677 -30.503 -8.936 1.00 23.13 H new ATOM 0 HB2 LEU A 20 8.503 -27.956 -10.089 1.00 35.10 H new ATOM 0 HB3 LEU A 20 7.591 -29.448 -9.977 1.00 35.10 H new ATOM 0 HG LEU A 20 8.746 -27.874 -7.658 1.00 1.21 H new ATOM 0 HD11 LEU A 20 6.382 -27.489 -7.082 1.00 0.44 H new ATOM 0 HD12 LEU A 20 6.789 -26.824 -8.682 1.00 0.44 H new ATOM 0 HD13 LEU A 20 5.887 -28.353 -8.557 1.00 0.44 H new ATOM 0 HD21 LEU A 20 7.552 -29.484 -6.225 1.00 22.12 H new ATOM 0 HD22 LEU A 20 7.102 -30.427 -7.666 1.00 22.12 H new ATOM 0 HD23 LEU A 20 8.813 -30.276 -7.199 1.00 22.12 H new