USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 160 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 44 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.8!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.116 F(o=-0.81,f=-0.12) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.0355! F(o=-1.6,f=-0.035!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 43 2.397 1.380 -1.984 1.00 0.00 N ATOM 2 CA ARG A 43 1.586 0.352 -1.356 1.00 0.00 C ATOM 3 C ARG A 43 1.971 -1.029 -1.890 1.00 0.00 C ATOM 4 O ARG A 43 1.788 -1.315 -3.073 1.00 0.00 O ATOM 5 CB ARG A 43 0.096 0.592 -1.613 1.00 0.00 C ATOM 6 CG ARG A 43 -0.612 1.053 -0.337 1.00 0.00 C ATOM 7 CD ARG A 43 -2.125 1.138 -0.551 1.00 0.00 C ATOM 8 NE ARG A 43 -2.482 2.456 -1.124 1.00 0.00 N ATOM 9 CZ ARG A 43 -2.456 2.736 -2.435 1.00 0.00 C ATOM 10 NH1 ARG A 43 -2.092 1.793 -3.315 1.00 0.00 N ATOM 11 NH2 ARG A 43 -2.796 3.959 -2.865 1.00 0.00 N ATOM 0 HA ARG A 43 1.770 0.395 -0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.026 1.344 -2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.366 -0.325 -1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.394 0.359 0.475 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.228 2.028 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.451 0.341 -1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.643 0.992 0.397 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.765 3.196 -0.482 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.835 0.862 -2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.072 2.006 -4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.074 4.676 -2.195 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.776 4.173 -3.862 1.00 0.00 H new ATOM 25 N GLN A 44 2.498 -1.850 -0.994 1.00 0.00 N ATOM 26 CA GLN A 44 2.911 -3.194 -1.360 1.00 0.00 C ATOM 27 C GLN A 44 2.770 -4.137 -0.164 1.00 0.00 C ATOM 28 O GLN A 44 3.449 -5.160 -0.092 1.00 0.00 O ATOM 29 CB GLN A 44 4.344 -3.200 -1.897 1.00 0.00 C ATOM 30 CG GLN A 44 4.357 -3.158 -3.427 1.00 0.00 C ATOM 31 CD GLN A 44 5.703 -3.630 -3.978 1.00 0.00 C ATOM 32 OE1 GLN A 44 6.486 -4.278 -3.302 1.00 0.00 O ATOM 33 NE2 GLN A 44 5.929 -3.271 -5.238 1.00 0.00 N ATOM 0 H GLN A 44 2.649 -1.610 -0.014 1.00 0.00 H new ATOM 0 HA GLN A 44 2.258 -3.549 -2.157 1.00 0.00 H new ATOM 0 HB2 GLN A 44 4.888 -2.342 -1.502 1.00 0.00 H new ATOM 0 HB3 GLN A 44 4.862 -4.094 -1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.559 -3.789 -3.818 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.157 -2.142 -3.768 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.231 -2.729 -5.747 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.800 -3.538 -5.696 1.00 0.00 H new ATOM 42 N ILE A 45 1.885 -3.759 0.746 1.00 0.00 N ATOM 43 CA ILE A 45 1.647 -4.560 1.935 1.00 0.00 C ATOM 44 C ILE A 45 0.238 -5.156 1.870 1.00 0.00 C ATOM 45 O ILE A 45 -0.082 -6.081 2.614 1.00 0.00 O ATOM 46 CB ILE A 45 1.906 -3.734 3.197 1.00 0.00 C ATOM 47 CG1 ILE A 45 3.403 -3.650 3.500 1.00 0.00 C ATOM 48 CG2 ILE A 45 1.111 -4.281 4.384 1.00 0.00 C ATOM 49 CD1 ILE A 45 3.995 -2.335 2.989 1.00 0.00 C ATOM 0 H ILE A 45 1.324 -2.909 0.684 1.00 0.00 H new ATOM 0 HA ILE A 45 2.346 -5.395 1.978 1.00 0.00 H new ATOM 0 HB ILE A 45 1.556 -2.717 3.017 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.565 -3.732 4.575 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.919 -4.490 3.035 1.00 0.00 H new ATOM 0 HG21 ILE A 45 1.314 -3.676 5.268 1.00 0.00 H new ATOM 0 HG22 ILE A 45 0.046 -4.245 4.156 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.406 -5.313 4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 45 5.060 -2.302 3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.853 -2.267 1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.494 -1.497 3.474 1.00 0.00 H new ATOM 61 N LYS A 46 -0.563 -4.602 0.973 1.00 0.00 N ATOM 62 CA LYS A 46 -1.929 -5.068 0.800 1.00 0.00 C ATOM 63 C LYS A 46 -1.988 -6.031 -0.387 1.00 0.00 C ATOM 64 O LYS A 46 -3.003 -6.689 -0.607 1.00 0.00 O ATOM 65 CB LYS A 46 -2.888 -3.882 0.679 1.00 0.00 C ATOM 66 CG LYS A 46 -2.695 -3.155 -0.654 1.00 0.00 C ATOM 67 CD LYS A 46 -3.928 -2.321 -1.006 1.00 0.00 C ATOM 68 CE LYS A 46 -4.604 -2.849 -2.273 1.00 0.00 C ATOM 69 NZ LYS A 46 -6.076 -2.832 -2.120 1.00 0.00 N ATOM 0 H LYS A 46 -0.293 -3.835 0.358 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.256 -5.624 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.917 -4.232 0.761 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.721 -3.189 1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.819 -2.509 -0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.505 -3.881 -1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.635 -2.343 -0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.638 -1.280 -1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.314 -2.239 -3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.265 -3.865 -2.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.519 -3.193 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.348 -3.433 -1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.396 -1.858 -1.948 1.00 0.00 H new ATOM 83 N ILE A 47 -0.886 -6.084 -1.122 1.00 0.00 N ATOM 84 CA ILE A 47 -0.801 -6.956 -2.281 1.00 0.00 C ATOM 85 C ILE A 47 0.040 -8.185 -1.928 1.00 0.00 C ATOM 86 O ILE A 47 0.024 -9.180 -2.650 1.00 0.00 O ATOM 87 CB ILE A 47 -0.282 -6.183 -3.496 1.00 0.00 C ATOM 88 CG1 ILE A 47 0.864 -5.249 -3.101 1.00 0.00 C ATOM 89 CG2 ILE A 47 -1.418 -5.434 -4.195 1.00 0.00 C ATOM 90 CD1 ILE A 47 1.977 -6.017 -2.385 1.00 0.00 C ATOM 0 H ILE A 47 -0.045 -5.537 -0.937 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.791 -7.316 -2.561 1.00 0.00 H new ATOM 0 HB ILE A 47 0.119 -6.900 -4.213 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.266 -4.765 -3.991 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.487 -4.459 -2.451 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.022 -4.893 -5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.172 -6.147 -4.530 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.871 -4.728 -3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 47 2.779 -5.329 -2.116 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.577 -6.480 -1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 47 2.369 -6.790 -3.046 1.00 0.00 H new ATOM 102 N TRP A 48 0.755 -8.074 -0.818 1.00 0.00 N ATOM 103 CA TRP A 48 1.601 -9.163 -0.361 1.00 0.00 C ATOM 104 C TRP A 48 0.766 -10.057 0.558 1.00 0.00 C ATOM 105 O TRP A 48 0.893 -11.280 0.523 1.00 0.00 O ATOM 106 CB TRP A 48 2.866 -8.629 0.314 1.00 0.00 C ATOM 107 CG TRP A 48 4.160 -9.270 -0.194 1.00 0.00 C ATOM 108 CD1 TRP A 48 5.140 -8.697 -0.906 1.00 0.00 C ATOM 109 CD2 TRP A 48 4.576 -10.638 0.001 1.00 0.00 C ATOM 110 NE1 TRP A 48 6.153 -9.592 -1.182 1.00 0.00 N ATOM 111 CE2 TRP A 48 5.799 -10.810 -0.613 1.00 0.00 C ATOM 112 CE3 TRP A 48 3.940 -11.695 0.675 1.00 0.00 C ATOM 113 CZ2 TRP A 48 6.492 -12.026 -0.614 1.00 0.00 C ATOM 114 CZ3 TRP A 48 4.645 -12.905 0.663 1.00 0.00 C ATOM 115 CH2 TRP A 48 5.877 -13.094 0.050 1.00 0.00 C ATOM 0 H TRP A 48 0.766 -7.246 -0.222 1.00 0.00 H new ATOM 0 HA TRP A 48 1.950 -9.759 -1.204 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.921 -7.551 0.159 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.789 -8.793 1.389 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.137 -7.665 -1.224 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.005 -9.396 -1.707 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.983 -11.583 1.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 7.450 -12.135 -1.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 4.199 -13.751 1.166 1.00 0.00 H new ATOM 0 HH2 TRP A 48 6.358 -14.060 0.085 1.00 0.00 H new ATOM 126 N PHE A 49 -0.070 -9.411 1.357 1.00 0.00 N ATOM 127 CA PHE A 49 -0.927 -10.133 2.284 1.00 0.00 C ATOM 128 C PHE A 49 -1.869 -11.079 1.536 1.00 0.00 C ATOM 129 O PHE A 49 -2.194 -12.157 2.033 1.00 0.00 O ATOM 130 CB PHE A 49 -1.758 -9.088 3.030 1.00 0.00 C ATOM 131 CG PHE A 49 -0.998 -8.367 4.145 1.00 0.00 C ATOM 132 CD1 PHE A 49 0.349 -8.515 4.255 1.00 0.00 C ATOM 133 CD2 PHE A 49 -1.669 -7.580 5.027 1.00 0.00 C ATOM 134 CE1 PHE A 49 1.055 -7.846 5.289 1.00 0.00 C ATOM 135 CE2 PHE A 49 -0.964 -6.911 6.062 1.00 0.00 C ATOM 136 CZ PHE A 49 0.384 -7.058 6.172 1.00 0.00 C ATOM 0 H PHE A 49 -0.173 -8.397 1.382 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.320 -10.731 2.964 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -2.120 -8.349 2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -2.635 -9.574 3.458 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.882 -9.142 3.555 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.739 -7.463 4.940 1.00 0.00 H new ATOM 0 HE1 PHE A 49 2.125 -7.963 5.375 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.498 -6.285 6.762 1.00 0.00 H new ATOM 0 HZ PHE A 49 0.921 -6.550 6.959 1.00 0.00 H new ATOM 146 N GLN A 50 -2.280 -10.642 0.356 1.00 0.00 N ATOM 147 CA GLN A 50 -3.178 -11.436 -0.464 1.00 0.00 C ATOM 148 C GLN A 50 -2.440 -12.644 -1.044 1.00 0.00 C ATOM 149 O GLN A 50 -3.029 -13.709 -1.223 1.00 0.00 O ATOM 150 CB GLN A 50 -3.799 -10.588 -1.577 1.00 0.00 C ATOM 151 CG GLN A 50 -4.386 -11.474 -2.679 1.00 0.00 C ATOM 152 CD GLN A 50 -3.487 -11.477 -3.916 1.00 0.00 C ATOM 153 OE1 GLN A 50 -2.760 -12.583 -4.053 1.00 0.00 O flip ATOM 154 NE2 GLN A 50 -3.454 -10.539 -4.694 1.00 0.00 N flip ATOM 0 H GLN A 50 -2.008 -9.748 -0.052 1.00 0.00 H new ATOM 0 HA GLN A 50 -3.989 -11.799 0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.581 -9.952 -1.161 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.043 -9.927 -2.001 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.504 -12.492 -2.308 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.380 -11.116 -2.948 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.038 -9.719 -4.530 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.842 -10.574 -5.509 1.00 0.00 H new ATOM 163 N ASN A 51 -1.161 -12.438 -1.320 1.00 0.00 N ATOM 164 CA ASN A 51 -0.335 -13.498 -1.876 1.00 0.00 C ATOM 165 C ASN A 51 -0.123 -14.581 -0.816 1.00 0.00 C ATOM 166 O ASN A 51 -0.338 -15.763 -1.081 1.00 0.00 O ATOM 167 CB ASN A 51 1.039 -12.966 -2.290 1.00 0.00 C ATOM 168 CG ASN A 51 0.980 -12.315 -3.673 1.00 0.00 C ATOM 169 OD1 ASN A 51 1.491 -13.065 -4.646 1.00 0.00 O flip ATOM 170 ND2 ASN A 51 0.505 -11.205 -3.846 1.00 0.00 N flip ATOM 0 H ASN A 51 -0.676 -11.554 -1.169 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.845 -13.899 -2.752 1.00 0.00 H new ATOM 0 HB2 ASN A 51 1.388 -12.239 -1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 51 1.762 -13.782 -2.299 1.00 0.00 H new ATOM 0 HD21 ASN A 51 0.129 -10.682 -3.055 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.484 -10.800 -4.782 1.00 0.00 H new ATOM 177 N ARG A 52 0.297 -14.140 0.360 1.00 0.00 N ATOM 178 CA ARG A 52 0.540 -15.057 1.460 1.00 0.00 C ATOM 179 C ARG A 52 -0.783 -15.607 1.996 1.00 0.00 C ATOM 180 O ARG A 52 -0.793 -16.502 2.840 1.00 0.00 O ATOM 181 CB ARG A 52 1.295 -14.365 2.598 1.00 0.00 C ATOM 182 CG ARG A 52 0.355 -13.481 3.421 1.00 0.00 C ATOM 183 CD ARG A 52 0.153 -14.055 4.824 1.00 0.00 C ATOM 184 NE ARG A 52 1.175 -13.513 5.745 1.00 0.00 N ATOM 185 CZ ARG A 52 1.521 -14.087 6.906 1.00 0.00 C ATOM 186 NH1 ARG A 52 0.928 -15.224 7.294 1.00 0.00 N ATOM 187 NH2 ARG A 52 2.461 -13.525 7.679 1.00 0.00 N ATOM 0 H ARG A 52 0.475 -13.159 0.575 1.00 0.00 H new ATOM 0 HA ARG A 52 1.150 -15.876 1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.754 -15.114 3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.103 -13.760 2.188 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.766 -12.474 3.492 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.607 -13.398 2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -0.844 -13.806 5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.219 -15.143 4.794 1.00 0.00 H new ATOM 0 HE ARG A 52 1.646 -12.648 5.480 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.213 -15.653 6.706 1.00 0.00 H new ATOM 0 HH12 ARG A 52 1.191 -15.661 8.177 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.914 -12.660 7.384 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.724 -13.962 8.562 1.00 0.00 H new ATOM 201 N ARG A 53 -1.870 -15.048 1.484 1.00 0.00 N ATOM 202 CA ARG A 53 -3.197 -15.470 1.901 1.00 0.00 C ATOM 203 C ARG A 53 -3.593 -16.761 1.180 1.00 0.00 C ATOM 204 O ARG A 53 -4.477 -17.485 1.635 1.00 0.00 O ATOM 205 CB ARG A 53 -4.238 -14.389 1.604 1.00 0.00 C ATOM 206 CG ARG A 53 -4.942 -13.942 2.887 1.00 0.00 C ATOM 207 CD ARG A 53 -5.842 -12.732 2.625 1.00 0.00 C ATOM 208 NE ARG A 53 -6.760 -12.527 3.767 1.00 0.00 N ATOM 209 CZ ARG A 53 -7.865 -11.770 3.717 1.00 0.00 C ATOM 210 NH1 ARG A 53 -8.194 -11.141 2.581 1.00 0.00 N ATOM 211 NH2 ARG A 53 -8.638 -11.641 4.803 1.00 0.00 N ATOM 0 H ARG A 53 -1.859 -14.306 0.784 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.167 -15.644 2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.755 -13.533 1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.973 -14.771 0.895 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.538 -14.764 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.200 -13.691 3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.232 -11.841 2.473 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -6.415 -12.886 1.710 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.538 -12.991 4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.604 -11.238 1.755 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.035 -10.565 2.542 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.386 -12.119 5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.479 -11.065 4.765 1.00 0.00 H new ATOM 225 N MET A 54 -2.920 -17.010 0.066 1.00 0.00 N ATOM 226 CA MET A 54 -3.190 -18.200 -0.722 1.00 0.00 C ATOM 227 C MET A 54 -1.959 -19.105 -0.790 1.00 0.00 C ATOM 228 O MET A 54 -1.764 -19.822 -1.770 1.00 0.00 O ATOM 229 CB MET A 54 -3.603 -17.792 -2.139 1.00 0.00 C ATOM 230 CG MET A 54 -5.124 -17.683 -2.257 1.00 0.00 C ATOM 231 SD MET A 54 -5.614 -17.814 -3.969 1.00 0.00 S ATOM 232 CE MET A 54 -6.794 -19.148 -3.852 1.00 0.00 C ATOM 0 H MET A 54 -2.188 -16.407 -0.309 1.00 0.00 H new ATOM 0 HA MET A 54 -3.998 -18.753 -0.243 1.00 0.00 H new ATOM 0 HB2 MET A 54 -3.146 -16.836 -2.394 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.231 -18.525 -2.855 1.00 0.00 H new ATOM 0 HG2 MET A 54 -5.600 -18.471 -1.673 1.00 0.00 H new ATOM 0 HG3 MET A 54 -5.462 -16.732 -1.845 1.00 0.00 H new ATOM 0 HE1 MET A 54 -7.201 -19.361 -4.840 1.00 0.00 H new ATOM 0 HE2 MET A 54 -6.299 -20.038 -3.463 1.00 0.00 H new ATOM 0 HE3 MET A 54 -7.603 -18.860 -3.181 1.00 0.00 H new ATOM 242 N LYS A 55 -1.159 -19.042 0.265 1.00 0.00 N ATOM 243 CA LYS A 55 0.048 -19.847 0.339 1.00 0.00 C ATOM 244 C LYS A 55 0.030 -20.669 1.628 1.00 0.00 C ATOM 245 O LYS A 55 0.344 -21.859 1.615 1.00 0.00 O ATOM 246 CB LYS A 55 1.289 -18.966 0.187 1.00 0.00 C ATOM 247 CG LYS A 55 2.316 -19.617 -0.741 1.00 0.00 C ATOM 248 CD LYS A 55 3.694 -19.674 -0.081 1.00 0.00 C ATOM 249 CE LYS A 55 4.630 -18.619 -0.674 1.00 0.00 C ATOM 250 NZ LYS A 55 5.544 -19.233 -1.664 1.00 0.00 N ATOM 0 H LYS A 55 -1.324 -18.445 1.076 1.00 0.00 H new ATOM 0 HA LYS A 55 0.085 -20.555 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.001 -17.992 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.737 -18.792 1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.991 -20.625 -0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.378 -19.054 -1.672 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.594 -19.514 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.125 -20.666 -0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.045 -17.832 -1.150 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.209 -18.150 0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.172 -18.503 -2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.115 -19.968 -1.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.988 -19.660 -2.432 1.00 0.00 H new ATOM 264 N TRP A 56 -0.340 -20.003 2.711 1.00 0.00 N ATOM 265 CA TRP A 56 -0.403 -20.658 4.008 1.00 0.00 C ATOM 266 C TRP A 56 -1.228 -21.936 3.851 1.00 0.00 C ATOM 267 O TRP A 56 -0.804 -23.009 4.278 1.00 0.00 O ATOM 268 CB TRP A 56 -0.960 -19.712 5.073 1.00 0.00 C ATOM 269 CG TRP A 56 0.082 -19.228 6.082 1.00 0.00 C ATOM 270 CD1 TRP A 56 1.399 -19.062 5.894 1.00 0.00 C ATOM 271 CD2 TRP A 56 -0.159 -18.850 7.455 1.00 0.00 C ATOM 272 NE1 TRP A 56 2.020 -18.607 7.039 1.00 0.00 N ATOM 273 CE2 TRP A 56 1.044 -18.475 8.018 1.00 0.00 C ATOM 274 CE3 TRP A 56 -1.354 -18.827 8.195 1.00 0.00 C ATOM 275 CZ2 TRP A 56 1.167 -18.049 9.346 1.00 0.00 C ATOM 276 CZ3 TRP A 56 -1.213 -18.399 9.520 1.00 0.00 C ATOM 277 CH2 TRP A 56 -0.010 -18.018 10.103 1.00 0.00 C ATOM 0 H TRP A 56 -0.599 -19.017 2.718 1.00 0.00 H new ATOM 0 HA TRP A 56 0.595 -20.928 4.354 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -1.402 -18.846 4.580 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -1.763 -20.218 5.610 1.00 0.00 H new ATOM 0 HD1 TRP A 56 1.910 -19.260 4.963 1.00 0.00 H new ATOM 0 HE1 TRP A 56 3.014 -18.405 7.147 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -2.306 -19.117 7.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.120 -17.760 9.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -2.102 -18.362 10.133 1.00 0.00 H new ATOM 0 HH2 TRP A 56 0.016 -17.700 11.135 1.00 0.00 H new ATOM 288 N LYS A 57 -2.393 -21.780 3.240 1.00 0.00 N ATOM 289 CA LYS A 57 -3.282 -22.908 3.023 1.00 0.00 C ATOM 290 C LYS A 57 -2.976 -23.538 1.663 1.00 0.00 C ATOM 291 O LYS A 57 -2.711 -24.736 1.574 1.00 0.00 O ATOM 292 CB LYS A 57 -4.742 -22.480 3.189 1.00 0.00 C ATOM 293 CG LYS A 57 -5.680 -23.685 3.097 1.00 0.00 C ATOM 294 CD LYS A 57 -6.450 -23.882 4.404 1.00 0.00 C ATOM 295 CE LYS A 57 -7.646 -24.815 4.201 1.00 0.00 C ATOM 296 NZ LYS A 57 -7.734 -25.794 5.308 1.00 0.00 N ATOM 0 H LYS A 57 -2.742 -20.888 2.888 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.113 -23.677 3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.873 -21.986 4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.001 -21.753 2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.382 -23.542 2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.104 -24.582 2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.786 -24.296 5.163 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.796 -22.917 4.775 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.565 -24.232 4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.548 -25.340 3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.551 -26.419 5.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.864 -26.363 5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.849 -25.289 6.210 1.00 0.00 H new