USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 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 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 157:sc= -0.113 (180deg=-0.628) USER MOD Single : A 50 GLN : amide:sc= -0.381 K(o=-0.38,f=-0.96) USER MOD Single : A 51 ASN : amide:sc= -0.0588 X(o=-0.059,f=-0.37) 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 Single : A 58 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0231) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 43 -0.962 0.811 0.910 1.00 0.00 N ATOM 2 CA ARG A 43 0.480 0.965 0.991 1.00 0.00 C ATOM 3 C ARG A 43 1.177 -0.335 0.585 1.00 0.00 C ATOM 4 O ARG A 43 2.043 -0.830 1.304 1.00 0.00 O ATOM 5 CB ARG A 43 0.915 1.348 2.407 1.00 0.00 C ATOM 6 CG ARG A 43 1.978 2.449 2.375 1.00 0.00 C ATOM 7 CD ARG A 43 1.854 3.364 3.595 1.00 0.00 C ATOM 8 NE ARG A 43 2.687 4.573 3.407 1.00 0.00 N ATOM 9 CZ ARG A 43 3.103 5.362 4.407 1.00 0.00 C ATOM 10 NH1 ARG A 43 2.765 5.074 5.672 1.00 0.00 N ATOM 11 NH2 ARG A 43 3.856 6.438 4.143 1.00 0.00 N ATOM 0 HA ARG A 43 0.766 1.764 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.051 1.688 2.977 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.310 0.471 2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.971 2.000 2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.872 3.036 1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.812 3.649 3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.168 2.832 4.493 1.00 0.00 H new ATOM 0 HE ARG A 43 2.962 4.821 2.457 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.192 4.255 5.873 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.081 5.674 6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.113 6.657 3.180 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.172 7.038 4.905 1.00 0.00 H new ATOM 25 N GLN A 44 0.771 -0.853 -0.565 1.00 0.00 N ATOM 26 CA GLN A 44 1.345 -2.086 -1.075 1.00 0.00 C ATOM 27 C GLN A 44 1.581 -3.075 0.069 1.00 0.00 C ATOM 28 O GLN A 44 2.574 -3.799 0.073 1.00 0.00 O ATOM 29 CB GLN A 44 2.641 -1.813 -1.840 1.00 0.00 C ATOM 30 CG GLN A 44 3.359 -0.583 -1.281 1.00 0.00 C ATOM 31 CD GLN A 44 4.600 -0.247 -2.111 1.00 0.00 C ATOM 32 OE1 GLN A 44 4.649 0.739 -2.828 1.00 0.00 O ATOM 33 NE2 GLN A 44 5.594 -1.119 -1.975 1.00 0.00 N ATOM 0 H GLN A 44 0.051 -0.441 -1.158 1.00 0.00 H new ATOM 0 HA GLN A 44 0.637 -2.531 -1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.296 -2.682 -1.775 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.419 -1.660 -2.896 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.679 0.269 -1.277 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.648 -0.765 -0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.486 -1.923 -1.357 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.465 -0.984 -2.488 1.00 0.00 H new ATOM 42 N ILE A 45 0.651 -3.071 1.013 1.00 0.00 N ATOM 43 CA ILE A 45 0.745 -3.958 2.160 1.00 0.00 C ATOM 44 C ILE A 45 -0.431 -4.937 2.141 1.00 0.00 C ATOM 45 O ILE A 45 -0.478 -5.872 2.938 1.00 0.00 O ATOM 46 CB ILE A 45 0.853 -3.151 3.455 1.00 0.00 C ATOM 47 CG1 ILE A 45 0.561 -4.027 4.674 1.00 0.00 C ATOM 48 CG2 ILE A 45 -0.050 -1.916 3.407 1.00 0.00 C ATOM 49 CD1 ILE A 45 -0.937 -4.053 4.986 1.00 0.00 C ATOM 0 H ILE A 45 -0.171 -2.467 1.007 1.00 0.00 H new ATOM 0 HA ILE A 45 1.656 -4.554 2.107 1.00 0.00 H new ATOM 0 HB ILE A 45 1.879 -2.797 3.552 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.915 -5.041 4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 45 1.109 -3.649 5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.045 -1.359 4.339 1.00 0.00 H new ATOM 0 HG22 ILE A 45 0.247 -1.280 2.573 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -1.086 -2.228 3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.116 -4.683 5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.283 -3.040 5.193 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.480 -4.454 4.130 1.00 0.00 H new ATOM 61 N LYS A 46 -1.353 -4.686 1.222 1.00 0.00 N ATOM 62 CA LYS A 46 -2.526 -5.534 1.089 1.00 0.00 C ATOM 63 C LYS A 46 -2.456 -6.289 -0.239 1.00 0.00 C ATOM 64 O LYS A 46 -3.426 -6.925 -0.647 1.00 0.00 O ATOM 65 CB LYS A 46 -3.804 -4.710 1.261 1.00 0.00 C ATOM 66 CG LYS A 46 -3.934 -3.663 0.151 1.00 0.00 C ATOM 67 CD LYS A 46 -3.963 -2.248 0.733 1.00 0.00 C ATOM 68 CE LYS A 46 -4.524 -1.249 -0.282 1.00 0.00 C ATOM 69 NZ LYS A 46 -5.951 -1.533 -0.554 1.00 0.00 N ATOM 0 H LYS A 46 -1.311 -3.908 0.563 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.547 -6.283 1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.671 -5.370 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.795 -4.216 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.099 -3.758 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.845 -3.844 -0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.573 -2.235 1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.956 -1.950 1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.415 -0.234 0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.953 -1.304 -1.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.415 -0.672 -0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.025 -2.286 -1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.417 -1.841 0.323 1.00 0.00 H new ATOM 83 N ILE A 47 -1.297 -6.196 -0.876 1.00 0.00 N ATOM 84 CA ILE A 47 -1.088 -6.864 -2.150 1.00 0.00 C ATOM 85 C ILE A 47 -0.100 -8.015 -1.960 1.00 0.00 C ATOM 86 O ILE A 47 -0.113 -8.982 -2.722 1.00 0.00 O ATOM 87 CB ILE A 47 -0.661 -5.856 -3.219 1.00 0.00 C ATOM 88 CG1 ILE A 47 0.185 -4.736 -2.610 1.00 0.00 C ATOM 89 CG2 ILE A 47 -1.873 -5.312 -3.976 1.00 0.00 C ATOM 90 CD1 ILE A 47 1.483 -5.288 -2.018 1.00 0.00 C ATOM 0 H ILE A 47 -0.494 -5.669 -0.534 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.020 -7.300 -2.510 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.035 -6.374 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.417 -3.994 -3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.385 -4.226 -1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.541 -4.598 -4.730 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.398 -6.135 -4.462 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.546 -4.815 -3.277 1.00 0.00 H new ATOM 0 HD11 ILE A 47 2.065 -4.471 -1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.248 -6.012 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 47 2.062 -5.776 -2.802 1.00 0.00 H new ATOM 102 N TRP A 48 0.735 -7.876 -0.941 1.00 0.00 N ATOM 103 CA TRP A 48 1.728 -8.893 -0.641 1.00 0.00 C ATOM 104 C TRP A 48 1.068 -9.952 0.244 1.00 0.00 C ATOM 105 O TRP A 48 1.415 -11.130 0.173 1.00 0.00 O ATOM 106 CB TRP A 48 2.972 -8.272 -0.004 1.00 0.00 C ATOM 107 CG TRP A 48 4.287 -8.696 -0.665 1.00 0.00 C ATOM 108 CD1 TRP A 48 5.106 -7.952 -1.420 1.00 0.00 C ATOM 109 CD2 TRP A 48 4.902 -9.999 -0.598 1.00 0.00 C ATOM 110 NE1 TRP A 48 6.201 -8.678 -1.844 1.00 0.00 N ATOM 111 CE2 TRP A 48 6.072 -9.963 -1.328 1.00 0.00 C ATOM 112 CE3 TRP A 48 4.483 -11.171 0.057 1.00 0.00 C ATOM 113 CZ2 TRP A 48 6.921 -11.067 -1.472 1.00 0.00 C ATOM 114 CZ3 TRP A 48 5.342 -12.265 -0.098 1.00 0.00 C ATOM 115 CH2 TRP A 48 6.524 -12.245 -0.829 1.00 0.00 C ATOM 0 H TRP A 48 0.744 -7.073 -0.312 1.00 0.00 H new ATOM 0 HA TRP A 48 2.078 -9.373 -1.555 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.888 -7.186 -0.050 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.003 -8.545 1.051 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.932 -6.915 -1.666 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.964 -8.335 -2.428 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.571 -11.223 0.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 7.833 -11.012 -2.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 5.067 -13.191 0.385 1.00 0.00 H new ATOM 0 HH2 TRP A 48 7.133 -13.134 -0.900 1.00 0.00 H new ATOM 126 N PHE A 49 0.128 -9.495 1.059 1.00 0.00 N ATOM 127 CA PHE A 49 -0.583 -10.389 1.957 1.00 0.00 C ATOM 128 C PHE A 49 -1.415 -11.406 1.174 1.00 0.00 C ATOM 129 O PHE A 49 -1.623 -12.528 1.633 1.00 0.00 O ATOM 130 CB PHE A 49 -1.522 -9.522 2.799 1.00 0.00 C ATOM 131 CG PHE A 49 -0.835 -8.819 3.972 1.00 0.00 C ATOM 132 CD1 PHE A 49 0.504 -8.586 3.935 1.00 0.00 C ATOM 133 CD2 PHE A 49 -1.564 -8.427 5.051 1.00 0.00 C ATOM 134 CE1 PHE A 49 1.141 -7.934 5.024 1.00 0.00 C ATOM 135 CE2 PHE A 49 -0.928 -7.775 6.139 1.00 0.00 C ATOM 136 CZ PHE A 49 0.412 -7.542 6.103 1.00 0.00 C ATOM 0 H PHE A 49 -0.157 -8.517 1.116 1.00 0.00 H new ATOM 0 HA PHE A 49 0.128 -10.939 2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.980 -8.770 2.156 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -2.328 -10.146 3.184 1.00 0.00 H new ATOM 0 HD1 PHE A 49 1.083 -8.897 3.078 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.628 -8.612 5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 49 2.205 -7.749 4.995 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.507 -7.464 6.996 1.00 0.00 H new ATOM 0 HZ PHE A 49 0.897 -7.046 6.931 1.00 0.00 H new ATOM 146 N GLN A 50 -1.865 -10.979 0.004 1.00 0.00 N ATOM 147 CA GLN A 50 -2.669 -11.839 -0.848 1.00 0.00 C ATOM 148 C GLN A 50 -1.818 -12.987 -1.397 1.00 0.00 C ATOM 149 O GLN A 50 -2.307 -14.105 -1.556 1.00 0.00 O ATOM 150 CB GLN A 50 -3.310 -11.040 -1.985 1.00 0.00 C ATOM 151 CG GLN A 50 -4.107 -11.956 -2.918 1.00 0.00 C ATOM 152 CD GLN A 50 -3.964 -11.513 -4.375 1.00 0.00 C ATOM 153 OE1 GLN A 50 -4.877 -10.974 -4.979 1.00 0.00 O ATOM 154 NE2 GLN A 50 -2.771 -11.768 -4.904 1.00 0.00 N ATOM 0 H GLN A 50 -1.688 -10.048 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 50 -3.474 -12.263 -0.247 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.968 -10.275 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -2.536 -10.522 -2.552 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.758 -12.983 -2.811 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.159 -11.945 -2.633 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.051 -12.222 -4.343 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.576 -11.509 -5.871 1.00 0.00 H new ATOM 163 N ASN A 51 -0.562 -12.671 -1.671 1.00 0.00 N ATOM 164 CA ASN A 51 0.361 -13.661 -2.199 1.00 0.00 C ATOM 165 C ASN A 51 0.812 -14.585 -1.066 1.00 0.00 C ATOM 166 O ASN A 51 1.035 -15.775 -1.282 1.00 0.00 O ATOM 167 CB ASN A 51 1.605 -12.995 -2.790 1.00 0.00 C ATOM 168 CG ASN A 51 1.415 -12.705 -4.280 1.00 0.00 C ATOM 169 OD1 ASN A 51 1.012 -13.554 -5.058 1.00 0.00 O ATOM 170 ND2 ASN A 51 1.728 -11.461 -4.633 1.00 0.00 N ATOM 0 H ASN A 51 -0.161 -11.743 -1.537 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.154 -14.220 -2.981 1.00 0.00 H new ATOM 0 HB2 ASN A 51 1.812 -12.066 -2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.470 -13.643 -2.649 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.636 -11.169 -5.606 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.060 -10.800 -3.931 1.00 0.00 H new ATOM 177 N ARG A 52 0.936 -14.002 0.118 1.00 0.00 N ATOM 178 CA ARG A 52 1.356 -14.758 1.284 1.00 0.00 C ATOM 179 C ARG A 52 0.137 -15.222 2.084 1.00 0.00 C ATOM 180 O ARG A 52 0.272 -15.674 3.220 1.00 0.00 O ATOM 181 CB ARG A 52 2.261 -13.917 2.189 1.00 0.00 C ATOM 182 CG ARG A 52 3.690 -14.460 2.193 1.00 0.00 C ATOM 183 CD ARG A 52 3.922 -15.386 3.390 1.00 0.00 C ATOM 184 NE ARG A 52 5.340 -15.808 3.435 1.00 0.00 N ATOM 185 CZ ARG A 52 5.847 -16.816 2.710 1.00 0.00 C ATOM 186 NH1 ARG A 52 5.056 -17.508 1.880 1.00 0.00 N ATOM 187 NH2 ARG A 52 7.145 -17.129 2.816 1.00 0.00 N ATOM 0 H ARG A 52 0.753 -13.014 0.294 1.00 0.00 H new ATOM 0 HA ARG A 52 1.916 -15.625 0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 52 2.263 -12.882 1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.866 -13.916 3.205 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.879 -15.003 1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.398 -13.632 2.227 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.657 -14.873 4.314 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.276 -16.261 3.315 1.00 0.00 H new ATOM 0 HE ARG A 52 5.971 -15.301 4.056 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.068 -17.268 1.799 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.442 -18.275 1.329 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.747 -16.601 3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.531 -17.895 2.265 1.00 0.00 H new ATOM 201 N ARG A 53 -1.024 -15.095 1.459 1.00 0.00 N ATOM 202 CA ARG A 53 -2.266 -15.496 2.098 1.00 0.00 C ATOM 203 C ARG A 53 -2.450 -17.011 1.995 1.00 0.00 C ATOM 204 O ARG A 53 -3.489 -17.485 1.535 1.00 0.00 O ATOM 205 CB ARG A 53 -3.467 -14.799 1.456 1.00 0.00 C ATOM 206 CG ARG A 53 -4.463 -14.333 2.519 1.00 0.00 C ATOM 207 CD ARG A 53 -5.902 -14.620 2.084 1.00 0.00 C ATOM 208 NE ARG A 53 -6.696 -13.370 2.107 1.00 0.00 N ATOM 209 CZ ARG A 53 -7.236 -12.844 3.214 1.00 0.00 C ATOM 210 NH1 ARG A 53 -7.071 -13.453 4.396 1.00 0.00 N ATOM 211 NH2 ARG A 53 -7.941 -11.706 3.139 1.00 0.00 N ATOM 0 H ARG A 53 -1.131 -14.720 0.516 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.209 -15.203 3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.126 -13.944 0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -3.961 -15.481 0.764 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.257 -14.838 3.462 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.339 -13.265 2.696 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.909 -15.047 1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -6.351 -15.358 2.748 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.841 -12.879 1.225 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -6.534 -14.318 4.453 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -7.483 -13.051 5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.066 -11.242 2.239 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -8.353 -11.305 3.982 1.00 0.00 H new ATOM 225 N MET A 54 -1.427 -17.731 2.431 1.00 0.00 N ATOM 226 CA MET A 54 -1.462 -19.184 2.393 1.00 0.00 C ATOM 227 C MET A 54 -2.138 -19.683 1.115 1.00 0.00 C ATOM 228 O MET A 54 -3.132 -20.405 1.174 1.00 0.00 O ATOM 229 CB MET A 54 -2.225 -19.707 3.612 1.00 0.00 C ATOM 230 CG MET A 54 -1.761 -21.116 3.986 1.00 0.00 C ATOM 231 SD MET A 54 -2.904 -21.848 5.144 1.00 0.00 S ATOM 232 CE MET A 54 -1.971 -23.291 5.630 1.00 0.00 C ATOM 0 H MET A 54 -0.568 -17.335 2.813 1.00 0.00 H new ATOM 0 HA MET A 54 -0.437 -19.555 2.407 1.00 0.00 H new ATOM 0 HB2 MET A 54 -2.074 -19.034 4.456 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.294 -19.717 3.400 1.00 0.00 H new ATOM 0 HG2 MET A 54 -1.691 -21.734 3.091 1.00 0.00 H new ATOM 0 HG3 MET A 54 -0.764 -21.075 4.424 1.00 0.00 H new ATOM 0 HE1 MET A 54 -2.544 -23.867 6.357 1.00 0.00 H new ATOM 0 HE2 MET A 54 -1.772 -23.908 4.754 1.00 0.00 H new ATOM 0 HE3 MET A 54 -1.026 -22.980 6.077 1.00 0.00 H new ATOM 242 N LYS A 55 -1.572 -19.277 -0.013 1.00 0.00 N ATOM 243 CA LYS A 55 -2.108 -19.673 -1.304 1.00 0.00 C ATOM 244 C LYS A 55 -3.621 -19.448 -1.315 1.00 0.00 C ATOM 245 O LYS A 55 -4.375 -20.292 -1.796 1.00 0.00 O ATOM 246 CB LYS A 55 -1.698 -21.109 -1.635 1.00 0.00 C ATOM 247 CG LYS A 55 -1.423 -21.270 -3.132 1.00 0.00 C ATOM 248 CD LYS A 55 0.074 -21.166 -3.429 1.00 0.00 C ATOM 249 CE LYS A 55 0.323 -20.446 -4.756 1.00 0.00 C ATOM 250 NZ LYS A 55 0.769 -21.406 -5.791 1.00 0.00 N ATOM 0 H LYS A 55 -0.748 -18.678 -0.059 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.688 -19.054 -2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.807 -21.377 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.488 -21.796 -1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.799 -22.235 -3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.962 -20.503 -3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.572 -20.629 -2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.511 -22.164 -3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.590 -19.948 -5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.078 -19.672 -4.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.933 -20.901 -6.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.651 -21.863 -5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.036 -22.130 -5.932 1.00 0.00 H new ATOM 264 N TRP A 56 -4.020 -18.304 -0.778 1.00 0.00 N ATOM 265 CA TRP A 56 -5.430 -17.957 -0.720 1.00 0.00 C ATOM 266 C TRP A 56 -6.127 -18.959 0.203 1.00 0.00 C ATOM 267 O TRP A 56 -7.272 -19.337 -0.035 1.00 0.00 O ATOM 268 CB TRP A 56 -6.042 -17.911 -2.121 1.00 0.00 C ATOM 269 CG TRP A 56 -5.733 -16.627 -2.894 1.00 0.00 C ATOM 270 CD1 TRP A 56 -4.531 -16.119 -3.201 1.00 0.00 C ATOM 271 CD2 TRP A 56 -6.693 -15.704 -3.448 1.00 0.00 C ATOM 272 NE1 TRP A 56 -4.647 -14.940 -3.909 1.00 0.00 N ATOM 273 CE2 TRP A 56 -6.004 -14.681 -4.064 1.00 0.00 C ATOM 274 CE3 TRP A 56 -8.099 -15.733 -3.428 1.00 0.00 C ATOM 275 CZ2 TRP A 56 -6.636 -13.609 -4.707 1.00 0.00 C ATOM 276 CZ3 TRP A 56 -8.715 -14.656 -4.075 1.00 0.00 C ATOM 277 CH2 TRP A 56 -8.035 -13.617 -4.700 1.00 0.00 C ATOM 0 H TRP A 56 -3.392 -17.606 -0.379 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.563 -16.955 -0.311 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -5.678 -18.764 -2.694 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.123 -18.021 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -3.591 -16.575 -2.929 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -3.879 -14.365 -4.255 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -8.659 -16.524 -2.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.074 -12.819 -5.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -9.795 -14.630 -4.090 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -8.584 -12.819 -5.178 1.00 0.00 H new ATOM 288 N LYS A 57 -5.404 -19.362 1.239 1.00 0.00 N ATOM 289 CA LYS A 57 -5.938 -20.313 2.199 1.00 0.00 C ATOM 290 C LYS A 57 -6.672 -21.427 1.452 1.00 0.00 C ATOM 291 O LYS A 57 -7.895 -21.530 1.529 1.00 0.00 O ATOM 292 CB LYS A 57 -6.802 -19.597 3.239 1.00 0.00 C ATOM 293 CG LYS A 57 -6.238 -19.789 4.648 1.00 0.00 C ATOM 294 CD LYS A 57 -5.305 -18.637 5.028 1.00 0.00 C ATOM 295 CE LYS A 57 -5.914 -17.783 6.141 1.00 0.00 C ATOM 296 NZ LYS A 57 -5.147 -16.529 6.310 1.00 0.00 N ATOM 0 H LYS A 57 -4.454 -19.047 1.434 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.130 -20.783 2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.852 -18.533 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -7.821 -19.981 3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -7.056 -19.851 5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.696 -20.733 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.344 -19.035 5.354 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.112 -18.017 4.153 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.952 -17.552 5.903 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.918 -18.343 7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.574 -15.961 7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.163 -16.755 6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.165 -15.989 5.422 1.00 0.00 H new ATOM 310 N LYS A 58 -5.894 -22.234 0.746 1.00 0.00 N ATOM 311 CA LYS A 58 -6.456 -23.338 -0.015 1.00 0.00 C ATOM 312 C LYS A 58 -5.332 -24.291 -0.429 1.00 0.00 C ATOM 313 O LYS A 58 -4.340 -24.433 0.285 1.00 0.00 O ATOM 314 CB LYS A 58 -7.281 -22.813 -1.191 1.00 0.00 C ATOM 315 CG LYS A 58 -8.777 -23.020 -0.947 1.00 0.00 C ATOM 316 CD LYS A 58 -9.592 -21.866 -1.535 1.00 0.00 C ATOM 317 CE LYS A 58 -11.094 -22.125 -1.386 1.00 0.00 C ATOM 318 NZ LYS A 58 -11.504 -21.990 0.030 1.00 0.00 N ATOM 0 H LYS A 58 -4.880 -22.146 0.685 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.150 -23.911 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -7.076 -21.753 -1.339 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -6.984 -23.326 -2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.096 -23.961 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.968 -23.096 0.123 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -9.328 -20.936 -1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.344 -21.740 -2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -11.654 -21.421 -2.002 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -11.334 -23.125 -1.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.537 -22.085 0.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -11.047 -22.733 0.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.216 -21.057 0.387 1.00 0.00 H new TER 332 LYS A 58