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= -1.68 X(o=-1.7,f=-2) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0492 USER MOD Single : A 18 GLN : amide:sc= -2.18 K(o=-2.2,f=-6.5!) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.0181 (180deg=-0.165) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 7.511 -3.833 -2.879 1.00 53.55 N ATOM 33 CA TRP A 3 7.183 -4.016 -4.289 1.00 1.01 C ATOM 34 C TRP A 3 7.834 -5.280 -4.839 1.00 34.41 C ATOM 35 O TRP A 3 7.223 -6.019 -5.612 1.00 21.33 O ATOM 36 CB TRP A 3 7.634 -2.801 -5.101 1.00 2.21 C ATOM 37 CG TRP A 3 6.642 -1.677 -5.089 1.00 64.13 C ATOM 38 CD1 TRP A 3 6.190 -0.994 -3.996 1.00 65.15 C ATOM 39 CD2 TRP A 3 5.979 -1.108 -6.223 1.00 70.03 C ATOM 40 NE1 TRP A 3 5.286 -0.035 -4.383 1.00 11.42 N ATOM 41 CE2 TRP A 3 5.139 -0.083 -5.744 1.00 25.52 C ATOM 42 CE3 TRP A 3 6.014 -1.363 -7.597 1.00 12.42 C ATOM 43 CZ2 TRP A 3 4.343 0.683 -6.590 1.00 72.14 C ATOM 44 CZ3 TRP A 3 5.222 -0.601 -8.436 1.00 23.34 C ATOM 45 CH2 TRP A 3 4.397 0.412 -7.931 1.00 34.14 C ATOM 0 HA TRP A 3 6.101 -4.120 -4.374 1.00 1.01 H new ATOM 0 HB2 TRP A 3 8.584 -2.442 -4.706 1.00 2.21 H new ATOM 0 HB3 TRP A 3 7.812 -3.108 -6.132 1.00 2.21 H new ATOM 0 HD1 TRP A 3 6.498 -1.180 -2.978 1.00 65.15 H new ATOM 0 HE1 TRP A 3 4.802 0.609 -3.758 1.00 11.42 H new ATOM 0 HE3 TRP A 3 6.648 -2.141 -7.996 1.00 12.42 H new ATOM 0 HZ2 TRP A 3 3.705 1.464 -6.203 1.00 72.14 H new ATOM 0 HZ3 TRP A 3 5.240 -0.790 -9.499 1.00 23.34 H new ATOM 0 HH2 TRP A 3 3.792 0.991 -8.613 1.00 34.14 H new ATOM 56 N LYS A 4 9.076 -5.525 -4.436 1.00 50.31 N ATOM 57 CA LYS A 4 9.810 -6.701 -4.887 1.00 73.22 C ATOM 58 C LYS A 4 9.061 -7.980 -4.528 1.00 74.41 C ATOM 59 O LYS A 4 9.189 -8.997 -5.210 1.00 15.22 O ATOM 60 CB LYS A 4 11.208 -6.725 -4.266 1.00 0.12 C ATOM 61 CG LYS A 4 11.214 -7.103 -2.795 1.00 15.23 C ATOM 62 CD LYS A 4 12.473 -6.616 -2.099 1.00 3.34 C ATOM 63 CE LYS A 4 12.242 -6.405 -0.610 1.00 73.21 C ATOM 64 NZ LYS A 4 12.276 -7.689 0.144 1.00 61.14 N ATOM 0 H LYS A 4 9.596 -4.924 -3.797 1.00 50.31 H new ATOM 0 HA LYS A 4 9.902 -6.647 -5.972 1.00 73.22 H new ATOM 0 HB2 LYS A 4 11.829 -7.432 -4.817 1.00 0.12 H new ATOM 0 HB3 LYS A 4 11.665 -5.742 -4.382 1.00 0.12 H new ATOM 0 HG2 LYS A 4 10.338 -6.677 -2.305 1.00 15.23 H new ATOM 0 HG3 LYS A 4 11.139 -8.186 -2.696 1.00 15.23 H new ATOM 0 HD2 LYS A 4 13.274 -7.341 -2.245 1.00 3.34 H new ATOM 0 HD3 LYS A 4 12.802 -5.681 -2.553 1.00 3.34 H new ATOM 0 HE2 LYS A 4 13.004 -5.732 -0.216 1.00 73.21 H new ATOM 0 HE3 LYS A 4 11.278 -5.920 -0.457 1.00 73.21 H new ATOM 0 HZ1 LYS A 4 12.115 -7.503 1.154 1.00 61.14 H new ATOM 0 HZ2 LYS A 4 11.533 -8.322 -0.214 1.00 61.14 H new ATOM 0 HZ3 LYS A 4 13.205 -8.140 0.019 1.00 61.14 H new ATOM 78 N GLU A 5 8.278 -7.921 -3.455 1.00 23.52 N ATOM 79 CA GLU A 5 7.509 -9.076 -3.007 1.00 74.10 C ATOM 80 C GLU A 5 6.295 -9.302 -3.904 1.00 14.33 C ATOM 81 O GLU A 5 5.864 -10.436 -4.111 1.00 20.31 O ATOM 82 CB GLU A 5 7.057 -8.885 -1.558 1.00 23.15 C ATOM 83 CG GLU A 5 6.675 -10.182 -0.863 1.00 44.51 C ATOM 84 CD GLU A 5 7.883 -10.972 -0.399 1.00 21.32 C ATOM 85 OE1 GLU A 5 8.848 -11.094 -1.182 1.00 25.12 O ATOM 86 OE2 GLU A 5 7.863 -11.469 0.746 1.00 30.44 O ATOM 0 H GLU A 5 8.160 -7.086 -2.881 1.00 23.52 H new ATOM 0 HA GLU A 5 8.152 -9.954 -3.067 1.00 74.10 H new ATOM 0 HB2 GLU A 5 7.858 -8.404 -0.997 1.00 23.15 H new ATOM 0 HB3 GLU A 5 6.203 -8.207 -1.539 1.00 23.15 H new ATOM 0 HG2 GLU A 5 6.041 -9.957 -0.005 1.00 44.51 H new ATOM 0 HG3 GLU A 5 6.084 -10.795 -1.544 1.00 44.51 H new ATOM 93 N VAL A 6 5.747 -8.212 -4.433 1.00 34.41 N ATOM 94 CA VAL A 6 4.583 -8.290 -5.308 1.00 32.03 C ATOM 95 C VAL A 6 4.903 -9.064 -6.581 1.00 61.42 C ATOM 96 O VAL A 6 4.085 -9.844 -7.069 1.00 30.40 O ATOM 97 CB VAL A 6 4.072 -6.888 -5.688 1.00 13.44 C ATOM 98 CG1 VAL A 6 2.847 -6.990 -6.584 1.00 62.11 C ATOM 99 CG2 VAL A 6 3.761 -6.077 -4.438 1.00 65.40 C ATOM 0 H VAL A 6 6.090 -7.265 -4.271 1.00 34.41 H new ATOM 0 HA VAL A 6 3.805 -8.815 -4.753 1.00 32.03 H new ATOM 0 HB VAL A 6 4.857 -6.373 -6.242 1.00 13.44 H new ATOM 0 HG11 VAL A 6 2.500 -5.989 -6.842 1.00 62.11 H new ATOM 0 HG12 VAL A 6 3.106 -7.530 -7.495 1.00 62.11 H new ATOM 0 HG13 VAL A 6 2.055 -7.524 -6.058 1.00 62.11 H new ATOM 0 HG21 VAL A 6 3.401 -5.089 -4.725 1.00 65.40 H new ATOM 0 HG22 VAL A 6 2.994 -6.587 -3.855 1.00 65.40 H new ATOM 0 HG23 VAL A 6 4.665 -5.973 -3.837 1.00 65.40 H new ATOM 109 N VAL A 7 6.100 -8.844 -7.116 1.00 22.42 N ATOM 110 CA VAL A 7 6.530 -9.523 -8.333 1.00 5.25 C ATOM 111 C VAL A 7 6.819 -10.996 -8.067 1.00 64.04 C ATOM 112 O VAL A 7 6.594 -11.847 -8.927 1.00 53.14 O ATOM 113 CB VAL A 7 7.789 -8.863 -8.928 1.00 34.21 C ATOM 114 CG1 VAL A 7 8.128 -9.480 -10.276 1.00 72.13 C ATOM 115 CG2 VAL A 7 7.592 -7.360 -9.054 1.00 65.02 C ATOM 0 H VAL A 7 6.789 -8.201 -6.726 1.00 22.42 H new ATOM 0 HA VAL A 7 5.712 -9.440 -9.049 1.00 5.25 H new ATOM 0 HB VAL A 7 8.626 -9.041 -8.253 1.00 34.21 H new ATOM 0 HG11 VAL A 7 9.020 -9.002 -10.681 1.00 72.13 H new ATOM 0 HG12 VAL A 7 8.313 -10.547 -10.152 1.00 72.13 H new ATOM 0 HG13 VAL A 7 7.294 -9.334 -10.963 1.00 72.13 H new ATOM 0 HG21 VAL A 7 8.490 -6.909 -9.476 1.00 65.02 H new ATOM 0 HG22 VAL A 7 6.743 -7.158 -9.708 1.00 65.02 H new ATOM 0 HG23 VAL A 7 7.401 -6.934 -8.069 1.00 65.02 H new ATOM 125 N GLN A 8 7.320 -11.289 -6.871 1.00 75.44 N ATOM 126 CA GLN A 8 7.640 -12.661 -6.493 1.00 54.22 C ATOM 127 C GLN A 8 6.431 -13.572 -6.677 1.00 33.33 C ATOM 128 O GLN A 8 6.572 -14.745 -7.021 1.00 50.33 O ATOM 129 CB GLN A 8 8.117 -12.713 -5.041 1.00 62.40 C ATOM 130 CG GLN A 8 8.299 -14.127 -4.511 1.00 55.31 C ATOM 131 CD GLN A 8 7.033 -14.684 -3.890 1.00 52.02 C ATOM 132 OE1 GLN A 8 6.296 -13.971 -3.209 1.00 55.31 O ATOM 133 NE2 GLN A 8 6.774 -15.965 -4.123 1.00 33.54 N ATOM 0 H GLN A 8 7.513 -10.596 -6.148 1.00 75.44 H new ATOM 0 HA GLN A 8 8.440 -13.014 -7.144 1.00 54.22 H new ATOM 0 HB2 GLN A 8 9.063 -12.178 -4.959 1.00 62.40 H new ATOM 0 HB3 GLN A 8 7.398 -12.188 -4.412 1.00 62.40 H new ATOM 0 HG2 GLN A 8 8.617 -14.778 -5.325 1.00 55.31 H new ATOM 0 HG3 GLN A 8 9.097 -14.133 -3.768 1.00 55.31 H new ATOM 0 HE21 GLN A 8 7.413 -16.519 -4.694 1.00 33.54 H new ATOM 0 HE22 GLN A 8 5.936 -16.395 -3.732 1.00 33.54 H new ATOM 142 N ASN A 9 5.242 -13.025 -6.444 1.00 2.15 N ATOM 143 CA ASN A 9 4.008 -13.789 -6.582 1.00 61.53 C ATOM 144 C ASN A 9 3.759 -14.161 -8.041 1.00 42.30 C ATOM 145 O ASN A 9 3.125 -15.173 -8.335 1.00 54.35 O ATOM 146 CB ASN A 9 2.823 -12.988 -6.039 1.00 23.10 C ATOM 147 CG ASN A 9 2.640 -13.168 -4.544 1.00 64.13 C ATOM 148 OD1 ASN A 9 2.281 -14.249 -4.077 1.00 62.14 O ATOM 149 ND2 ASN A 9 2.887 -12.106 -3.786 1.00 61.21 N ATOM 0 H ASN A 9 5.107 -12.055 -6.159 1.00 2.15 H new ATOM 0 HA ASN A 9 4.112 -14.707 -6.004 1.00 61.53 H new ATOM 0 HB2 ASN A 9 2.971 -11.931 -6.260 1.00 23.10 H new ATOM 0 HB3 ASN A 9 1.913 -13.297 -6.553 1.00 23.10 H new ATOM 0 HD21 ASN A 9 2.781 -12.167 -2.773 1.00 61.21 H new ATOM 0 HD22 ASN A 9 3.183 -11.230 -4.216 1.00 61.21 H new ATOM 156 N GLY A 10 4.265 -13.334 -8.951 1.00 53.52 N ATOM 157 CA GLY A 10 4.087 -13.592 -10.368 1.00 44.12 C ATOM 158 C GLY A 10 5.184 -14.469 -10.939 1.00 73.13 C ATOM 159 O GLY A 10 4.957 -15.214 -11.892 1.00 61.30 O ATOM 0 H GLY A 10 4.795 -12.490 -8.732 1.00 53.52 H new ATOM 0 HA2 GLY A 10 3.122 -14.072 -10.528 1.00 44.12 H new ATOM 0 HA3 GLY A 10 4.066 -12.645 -10.907 1.00 44.12 H new ATOM 163 N GLN A 11 6.375 -14.379 -10.357 1.00 20.21 N ATOM 164 CA GLN A 11 7.511 -15.170 -10.816 1.00 51.21 C ATOM 165 C GLN A 11 7.505 -16.554 -10.176 1.00 73.23 C ATOM 166 O GLN A 11 8.001 -17.521 -10.756 1.00 5.40 O ATOM 167 CB GLN A 11 8.823 -14.452 -10.494 1.00 14.11 C ATOM 168 CG GLN A 11 9.183 -13.365 -11.494 1.00 30.21 C ATOM 169 CD GLN A 11 10.503 -12.692 -11.174 1.00 11.13 C ATOM 170 OE1 GLN A 11 11.435 -13.329 -10.683 1.00 64.33 O ATOM 171 NE2 GLN A 11 10.589 -11.396 -11.450 1.00 42.12 N ATOM 0 H GLN A 11 6.579 -13.767 -9.567 1.00 20.21 H new ATOM 0 HA GLN A 11 7.426 -15.289 -11.896 1.00 51.21 H new ATOM 0 HB2 GLN A 11 8.751 -14.010 -9.500 1.00 14.11 H new ATOM 0 HB3 GLN A 11 9.630 -15.184 -10.460 1.00 14.11 H new ATOM 0 HG2 GLN A 11 9.233 -13.798 -12.493 1.00 30.21 H new ATOM 0 HG3 GLN A 11 8.392 -12.615 -11.511 1.00 30.21 H new ATOM 0 HE21 GLN A 11 9.792 -10.907 -11.857 1.00 42.12 H new ATOM 0 HE22 GLN A 11 11.453 -10.889 -11.255 1.00 42.12 H new ATOM 180 N THR A 12 6.939 -16.644 -8.976 1.00 42.14 N ATOM 181 CA THR A 12 6.870 -17.909 -8.257 1.00 33.31 C ATOM 182 C THR A 12 6.271 -19.006 -9.130 1.00 61.10 C ATOM 183 O THR A 12 6.623 -20.179 -8.998 1.00 14.24 O ATOM 184 CB THR A 12 6.033 -17.779 -6.970 1.00 54.14 C ATOM 185 OG1 THR A 12 6.126 -18.983 -6.201 1.00 3.32 O ATOM 186 CG2 THR A 12 4.575 -17.494 -7.300 1.00 1.32 C ATOM 0 H THR A 12 6.522 -15.855 -8.482 1.00 42.14 H new ATOM 0 HA THR A 12 7.893 -18.177 -7.991 1.00 33.31 H new ATOM 0 HB THR A 12 6.428 -16.946 -6.389 1.00 54.14 H new ATOM 0 HG1 THR A 12 5.592 -18.891 -5.384 1.00 3.32 H new ATOM 0 HG21 THR A 12 4.003 -17.406 -6.376 1.00 1.32 H new ATOM 0 HG22 THR A 12 4.504 -16.562 -7.860 1.00 1.32 H new ATOM 0 HG23 THR A 12 4.172 -18.310 -7.900 1.00 1.32 H new ATOM 194 N ILE A 13 5.366 -18.618 -10.022 1.00 44.24 N ATOM 195 CA ILE A 13 4.721 -19.569 -10.919 1.00 12.05 C ATOM 196 C ILE A 13 5.711 -20.124 -11.937 1.00 52.42 C ATOM 197 O ILE A 13 5.697 -21.315 -12.248 1.00 14.13 O ATOM 198 CB ILE A 13 3.539 -18.925 -11.666 1.00 53.45 C ATOM 199 CG1 ILE A 13 2.514 -18.377 -10.671 1.00 22.34 C ATOM 200 CG2 ILE A 13 2.890 -19.934 -12.601 1.00 72.43 C ATOM 201 CD1 ILE A 13 1.476 -17.479 -11.305 1.00 14.45 C ATOM 0 H ILE A 13 5.063 -17.652 -10.143 1.00 44.24 H new ATOM 0 HA ILE A 13 4.347 -20.384 -10.299 1.00 12.05 H new ATOM 0 HB ILE A 13 3.916 -18.095 -12.263 1.00 53.45 H new ATOM 0 HG12 ILE A 13 2.011 -19.212 -10.183 1.00 22.34 H new ATOM 0 HG13 ILE A 13 3.037 -17.821 -9.893 1.00 22.34 H new ATOM 0 HG21 ILE A 13 2.056 -19.463 -13.122 1.00 72.43 H new ATOM 0 HG22 ILE A 13 3.624 -20.280 -13.329 1.00 72.43 H new ATOM 0 HG23 ILE A 13 2.524 -20.783 -12.023 1.00 72.43 H new ATOM 0 HD11 ILE A 13 0.783 -17.128 -10.541 1.00 14.45 H new ATOM 0 HD12 ILE A 13 1.969 -16.624 -11.769 1.00 14.45 H new ATOM 0 HD13 ILE A 13 0.927 -18.037 -12.064 1.00 14.45 H new ATOM 213 N PHE A 14 6.571 -19.252 -12.453 1.00 62.11 N ATOM 214 CA PHE A 14 7.570 -19.655 -13.437 1.00 12.54 C ATOM 215 C PHE A 14 8.734 -20.377 -12.765 1.00 42.11 C ATOM 216 O PHE A 14 9.101 -21.484 -13.158 1.00 30.43 O ATOM 217 CB PHE A 14 8.085 -18.433 -14.201 1.00 21.14 C ATOM 218 CG PHE A 14 9.161 -18.759 -15.196 1.00 63.14 C ATOM 219 CD1 PHE A 14 10.497 -18.722 -14.830 1.00 50.21 C ATOM 220 CD2 PHE A 14 8.837 -19.102 -16.499 1.00 61.31 C ATOM 221 CE1 PHE A 14 11.490 -19.022 -15.744 1.00 12.41 C ATOM 222 CE2 PHE A 14 9.825 -19.404 -17.417 1.00 44.50 C ATOM 223 CZ PHE A 14 11.153 -19.362 -17.039 1.00 44.14 C ATOM 0 H PHE A 14 6.597 -18.263 -12.207 1.00 62.11 H new ATOM 0 HA PHE A 14 7.097 -20.341 -14.139 1.00 12.54 H new ATOM 0 HB2 PHE A 14 7.251 -17.961 -14.721 1.00 21.14 H new ATOM 0 HB3 PHE A 14 8.469 -17.704 -13.488 1.00 21.14 H new ATOM 0 HD1 PHE A 14 10.766 -18.456 -13.818 1.00 50.21 H new ATOM 0 HD2 PHE A 14 7.800 -19.134 -16.801 1.00 61.31 H new ATOM 0 HE1 PHE A 14 12.527 -18.990 -15.446 1.00 12.41 H new ATOM 0 HE2 PHE A 14 9.559 -19.673 -18.429 1.00 44.50 H new ATOM 0 HZ PHE A 14 11.927 -19.595 -17.756 1.00 44.14 H new ATOM 233 N SER A 15 9.311 -19.741 -11.751 1.00 4.03 N ATOM 234 CA SER A 15 10.437 -20.320 -11.027 1.00 1.13 C ATOM 235 C SER A 15 10.068 -21.683 -10.448 1.00 50.44 C ATOM 236 O SER A 15 10.930 -22.538 -10.247 1.00 53.23 O ATOM 237 CB SER A 15 10.886 -19.382 -9.905 1.00 10.32 C ATOM 238 OG SER A 15 10.704 -18.025 -10.271 1.00 13.10 O ATOM 0 H SER A 15 9.018 -18.825 -11.412 1.00 4.03 H new ATOM 0 HA SER A 15 11.259 -20.454 -11.730 1.00 1.13 H new ATOM 0 HB2 SER A 15 10.319 -19.597 -8.999 1.00 10.32 H new ATOM 0 HB3 SER A 15 11.936 -19.562 -9.675 1.00 10.32 H new ATOM 0 HG SER A 15 10.997 -17.446 -9.537 1.00 13.10 H new ATOM 244 N ALA A 16 8.780 -21.877 -10.183 1.00 43.40 N ATOM 245 CA ALA A 16 8.295 -23.135 -9.630 1.00 4.12 C ATOM 246 C ALA A 16 8.632 -24.304 -10.549 1.00 34.42 C ATOM 247 O ALA A 16 8.797 -25.436 -10.095 1.00 0.22 O ATOM 248 CB ALA A 16 6.794 -23.063 -9.391 1.00 64.13 C ATOM 0 H ALA A 16 8.054 -21.179 -10.343 1.00 43.40 H new ATOM 0 HA ALA A 16 8.795 -23.301 -8.676 1.00 4.12 H new ATOM 0 HB1 ALA A 16 6.446 -24.010 -8.978 1.00 64.13 H new ATOM 0 HB2 ALA A 16 6.576 -22.258 -8.689 1.00 64.13 H new ATOM 0 HB3 ALA A 16 6.284 -22.869 -10.335 1.00 64.13 H new ATOM 254 N GLY A 17 8.731 -24.024 -11.845 1.00 15.53 N ATOM 255 CA GLY A 17 9.046 -25.063 -12.807 1.00 54.01 C ATOM 256 C GLY A 17 10.294 -25.838 -12.436 1.00 2.05 C ATOM 257 O GLY A 17 10.413 -27.022 -12.749 1.00 33.25 O ATOM 0 H GLY A 17 8.598 -23.095 -12.246 1.00 15.53 H new ATOM 0 HA2 GLY A 17 8.204 -25.751 -12.883 1.00 54.01 H new ATOM 0 HA3 GLY A 17 9.180 -24.614 -13.791 1.00 54.01 H new ATOM 261 N GLN A 18 11.228 -25.168 -11.768 1.00 11.02 N ATOM 262 CA GLN A 18 12.475 -25.802 -11.356 1.00 12.31 C ATOM 263 C GLN A 18 12.341 -26.413 -9.965 1.00 42.00 C ATOM 264 O GLN A 18 12.730 -27.559 -9.739 1.00 2.14 O ATOM 265 CB GLN A 18 13.618 -24.785 -11.372 1.00 34.15 C ATOM 266 CG GLN A 18 13.642 -23.917 -12.619 1.00 2.52 C ATOM 267 CD GLN A 18 12.829 -22.647 -12.462 1.00 4.52 C ATOM 268 OE1 GLN A 18 13.075 -21.846 -11.558 1.00 72.45 O ATOM 269 NE2 GLN A 18 11.855 -22.454 -13.343 1.00 32.41 N ATOM 0 H GLN A 18 11.145 -24.187 -11.501 1.00 11.02 H new ATOM 0 HA GLN A 18 12.699 -26.601 -12.063 1.00 12.31 H new ATOM 0 HB2 GLN A 18 13.535 -24.144 -10.495 1.00 34.15 H new ATOM 0 HB3 GLN A 18 14.567 -25.316 -11.290 1.00 34.15 H new ATOM 0 HG2 GLN A 18 14.674 -23.656 -12.856 1.00 2.52 H new ATOM 0 HG3 GLN A 18 13.256 -24.489 -13.463 1.00 2.52 H new ATOM 0 HE21 GLN A 18 11.686 -23.143 -14.076 1.00 32.41 H new ATOM 0 HE22 GLN A 18 11.276 -21.616 -13.287 1.00 32.41 H new ATOM 278 N LYS A 19 11.789 -25.641 -9.035 1.00 52.25 N ATOM 279 CA LYS A 19 11.602 -26.105 -7.666 1.00 64.40 C ATOM 280 C LYS A 19 10.764 -27.380 -7.633 1.00 45.40 C ATOM 281 O LYS A 19 10.980 -28.255 -6.794 1.00 21.02 O ATOM 282 CB LYS A 19 10.930 -25.018 -6.824 1.00 24.51 C ATOM 283 CG LYS A 19 11.612 -23.665 -6.923 1.00 14.54 C ATOM 284 CD LYS A 19 10.968 -22.648 -5.995 1.00 1.42 C ATOM 285 CE LYS A 19 11.603 -21.274 -6.147 1.00 52.15 C ATOM 286 NZ LYS A 19 13.053 -21.292 -5.808 1.00 14.23 N ATOM 0 H LYS A 19 11.463 -24.690 -9.205 1.00 52.25 H new ATOM 0 HA LYS A 19 12.584 -26.325 -7.247 1.00 64.40 H new ATOM 0 HB2 LYS A 19 9.891 -24.916 -7.139 1.00 24.51 H new ATOM 0 HB3 LYS A 19 10.917 -25.334 -5.781 1.00 24.51 H new ATOM 0 HG2 LYS A 19 12.668 -23.769 -6.674 1.00 14.54 H new ATOM 0 HG3 LYS A 19 11.561 -23.305 -7.951 1.00 14.54 H new ATOM 0 HD2 LYS A 19 9.901 -22.583 -6.209 1.00 1.42 H new ATOM 0 HD3 LYS A 19 11.066 -22.983 -4.962 1.00 1.42 H new ATOM 0 HE2 LYS A 19 11.474 -20.926 -7.172 1.00 52.15 H new ATOM 0 HE3 LYS A 19 11.088 -20.563 -5.501 1.00 52.15 H new ATOM 0 HZ1 LYS A 19 13.406 -20.316 -5.742 1.00 14.23 H new ATOM 0 HZ2 LYS A 19 13.190 -21.772 -4.896 1.00 14.23 H new ATOM 0 HZ3 LYS A 19 13.576 -21.800 -6.549 1.00 14.23 H new ATOM 300 N LEU A 20 9.810 -27.478 -8.551 1.00 74.02 N ATOM 301 CA LEU A 20 8.940 -28.647 -8.628 1.00 51.33 C ATOM 302 C LEU A 20 9.552 -29.723 -9.519 1.00 20.32 C ATOM 303 O LEU A 20 8.908 -30.723 -9.834 1.00 54.44 O ATOM 304 CB LEU A 20 7.563 -28.248 -9.163 1.00 64.23 C ATOM 305 CG LEU A 20 6.550 -27.772 -8.122 1.00 4.14 C ATOM 306 CD1 LEU A 20 6.144 -28.919 -7.209 1.00 52.32 C ATOM 307 CD2 LEU A 20 7.122 -26.619 -7.310 1.00 25.04 C ATOM 0 H LEU A 20 9.619 -26.763 -9.253 1.00 74.02 H new ATOM 0 HA LEU A 20 8.829 -29.054 -7.623 1.00 51.33 H new ATOM 0 HB2 LEU A 20 7.697 -27.455 -9.899 1.00 64.23 H new ATOM 0 HB3 LEU A 20 7.138 -29.103 -9.689 1.00 64.23 H new ATOM 0 HG LEU A 20 5.661 -27.417 -8.644 1.00 4.14 H new ATOM 0 HD11 LEU A 20 5.422 -28.561 -6.474 1.00 52.32 H new ATOM 0 HD12 LEU A 20 5.694 -29.715 -7.803 1.00 52.32 H new ATOM 0 HD13 LEU A 20 7.025 -29.304 -6.695 1.00 52.32 H new ATOM 0 HD21 LEU A 20 6.387 -26.293 -6.574 1.00 25.04 H new ATOM 0 HD22 LEU A 20 8.027 -26.948 -6.799 1.00 25.04 H new ATOM 0 HD23 LEU A 20 7.362 -25.789 -7.975 1.00 25.04 H new