USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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 1 ARG N :NH3+ 150:sc= -0.184 (180deg=-1.51!) USER MOD Single : A 2 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.036) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.131 (180deg=-0.557) USER MOD Single : A 8 GLN : amide:sc= -3.44! C(o=-3.4!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.956 X(o=-0.96,f=-1.2) USER MOD Single : A 12 MET CE :methyl -119:sc= -0.03 (180deg=-0.249) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -2.43 (180deg=-3.71!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.979 15.881 -2.931 1.00 0.00 N ATOM 2 CA ARG A 1 3.723 14.853 -3.983 1.00 0.00 C ATOM 3 C ARG A 1 3.070 13.621 -3.373 1.00 0.00 C ATOM 4 O ARG A 1 2.694 13.609 -2.217 1.00 0.00 O ATOM 5 CB ARG A 1 5.092 14.513 -4.568 1.00 0.00 C ATOM 6 CG ARG A 1 6.035 14.091 -3.447 1.00 0.00 C ATOM 7 CD ARG A 1 7.381 13.692 -4.043 1.00 0.00 C ATOM 8 NE ARG A 1 7.995 14.969 -4.498 1.00 0.00 N ATOM 9 CZ ARG A 1 9.254 15.004 -4.836 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.658 14.400 -5.920 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.113 15.644 -4.089 1.00 0.00 N ATOM 0 H1 ARG A 1 4.816 16.442 -3.190 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.153 16.508 -2.850 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.147 15.410 -2.019 1.00 0.00 H new ATOM 0 HA ARG A 1 3.043 15.219 -4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.997 13.710 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.499 15.377 -5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.166 14.910 -2.739 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.608 13.255 -2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 1 8.008 13.194 -3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.255 12.997 -4.873 1.00 0.00 H new ATOM 0 HE ARG A 1 7.431 15.817 -4.546 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.989 13.899 -6.505 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.643 14.429 -6.183 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.799 16.116 -3.241 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.098 15.671 -4.353 1.00 0.00 H new ATOM 27 N GLN A 2 2.891 12.599 -4.158 1.00 0.00 N ATOM 28 CA GLN A 2 2.217 11.384 -3.654 1.00 0.00 C ATOM 29 C GLN A 2 3.021 10.127 -3.961 1.00 0.00 C ATOM 30 O GLN A 2 4.213 10.162 -4.190 1.00 0.00 O ATOM 31 CB GLN A 2 0.905 11.371 -4.425 1.00 0.00 C ATOM 32 CG GLN A 2 0.134 12.655 -4.131 1.00 0.00 C ATOM 33 CD GLN A 2 -0.424 12.587 -2.715 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.210 13.479 -1.917 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.139 11.556 -2.371 1.00 0.00 N ATOM 0 H GLN A 2 3.186 12.557 -5.133 1.00 0.00 H new ATOM 0 HA GLN A 2 2.091 11.396 -2.571 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.099 11.287 -5.494 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.311 10.503 -4.139 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.789 13.520 -4.236 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.676 12.780 -4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.316 10.810 -3.044 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.523 11.493 -1.428 1.00 0.00 H new ATOM 44 N ILE A 3 2.349 9.019 -3.934 1.00 0.00 N ATOM 45 CA ILE A 3 2.984 7.704 -4.180 1.00 0.00 C ATOM 46 C ILE A 3 3.934 7.346 -3.020 1.00 0.00 C ATOM 47 O ILE A 3 4.983 6.766 -3.207 1.00 0.00 O ATOM 48 CB ILE A 3 3.714 7.773 -5.530 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.709 7.490 -6.653 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.802 6.693 -5.595 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.422 8.278 -6.426 1.00 0.00 C ATOM 0 H ILE A 3 1.348 8.970 -3.744 1.00 0.00 H new ATOM 0 HA ILE A 3 2.236 6.913 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 3 4.160 8.761 -5.640 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.144 7.760 -7.615 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.488 6.423 -6.692 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.314 6.750 -6.556 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.521 6.852 -4.791 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.345 5.709 -5.485 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.719 8.066 -7.232 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.980 7.987 -5.473 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.646 9.345 -6.411 1.00 0.00 H new ATOM 63 N LYS A 4 3.547 7.637 -1.809 1.00 0.00 N ATOM 64 CA LYS A 4 4.413 7.245 -0.654 1.00 0.00 C ATOM 65 C LYS A 4 3.637 6.241 0.176 1.00 0.00 C ATOM 66 O LYS A 4 4.124 5.191 0.546 1.00 0.00 O ATOM 67 CB LYS A 4 4.712 8.498 0.185 1.00 0.00 C ATOM 68 CG LYS A 4 3.967 9.702 -0.357 1.00 0.00 C ATOM 69 CD LYS A 4 4.741 10.230 -1.554 1.00 0.00 C ATOM 70 CE LYS A 4 6.004 10.907 -1.040 1.00 0.00 C ATOM 71 NZ LYS A 4 6.919 10.972 -2.214 1.00 0.00 N ATOM 0 H LYS A 4 2.683 8.122 -1.568 1.00 0.00 H new ATOM 0 HA LYS A 4 5.354 6.809 -0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.424 8.324 1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.784 8.696 0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.954 9.424 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.877 10.472 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.995 9.415 -2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.133 10.937 -2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.787 11.903 -0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.451 10.339 -0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.710 11.613 -2.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.288 10.022 -2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.398 11.327 -3.041 1.00 0.00 H new ATOM 85 N ILE A 5 2.409 6.569 0.445 1.00 0.00 N ATOM 86 CA ILE A 5 1.533 5.673 1.224 1.00 0.00 C ATOM 87 C ILE A 5 0.281 5.338 0.408 1.00 0.00 C ATOM 88 O ILE A 5 -0.479 4.460 0.752 1.00 0.00 O ATOM 89 CB ILE A 5 1.175 6.472 2.474 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.482 7.782 2.077 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.446 6.789 3.265 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.949 7.485 1.618 1.00 0.00 C ATOM 0 H ILE A 5 1.970 7.441 0.149 1.00 0.00 H new ATOM 0 HA ILE A 5 2.009 4.725 1.475 1.00 0.00 H new ATOM 0 HB ILE A 5 0.499 5.880 3.092 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.469 8.469 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.037 8.272 1.277 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.187 7.360 4.157 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.934 5.859 3.558 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.124 7.374 2.644 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.441 8.416 1.336 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.924 6.813 0.760 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.502 7.014 2.431 1.00 0.00 H new ATOM 104 N TRP A 6 0.073 6.048 -0.663 1.00 0.00 N ATOM 105 CA TRP A 6 -1.096 5.843 -1.540 1.00 0.00 C ATOM 106 C TRP A 6 -1.416 4.364 -1.746 1.00 0.00 C ATOM 107 O TRP A 6 -2.026 3.727 -0.913 1.00 0.00 O ATOM 108 CB TRP A 6 -0.635 6.504 -2.847 1.00 0.00 C ATOM 109 CG TRP A 6 0.626 5.845 -3.362 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.783 5.613 -2.678 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.842 5.305 -4.686 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.690 5.009 -3.532 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.146 4.788 -4.779 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.020 5.236 -5.793 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.618 4.219 -5.955 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.475 4.658 -6.991 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.781 4.150 -7.069 1.00 0.00 C ATOM 0 H TRP A 6 0.697 6.793 -0.973 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.017 6.259 -1.131 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.423 6.429 -3.596 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.454 7.566 -2.680 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.962 5.860 -1.642 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.644 4.758 -3.271 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.984 5.630 -5.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.625 3.833 -6.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.179 4.605 -7.849 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.137 3.707 -7.988 1.00 0.00 H new ATOM 128 N PHE A 7 -1.003 3.811 -2.846 1.00 0.00 N ATOM 129 CA PHE A 7 -1.256 2.391 -3.113 1.00 0.00 C ATOM 130 C PHE A 7 -0.699 1.552 -1.961 1.00 0.00 C ATOM 131 O PHE A 7 -1.002 0.393 -1.834 1.00 0.00 O ATOM 132 CB PHE A 7 -0.567 2.146 -4.459 1.00 0.00 C ATOM 133 CG PHE A 7 0.931 2.004 -4.336 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.622 2.508 -3.232 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.628 1.366 -5.364 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.007 2.372 -3.162 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.014 1.229 -5.294 1.00 0.00 C ATOM 138 CZ PHE A 7 3.706 1.733 -4.192 1.00 0.00 C ATOM 0 H PHE A 7 -0.491 4.300 -3.580 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.308 2.114 -3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.976 1.243 -4.912 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.794 2.972 -5.133 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.085 3.001 -2.435 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.092 0.977 -6.217 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.543 2.761 -2.309 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.550 0.734 -6.090 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.780 1.630 -4.134 1.00 0.00 H new ATOM 148 N GLN A 8 0.063 2.164 -1.080 1.00 0.00 N ATOM 149 CA GLN A 8 0.568 1.438 0.099 1.00 0.00 C ATOM 150 C GLN A 8 -0.640 1.226 0.994 1.00 0.00 C ATOM 151 O GLN A 8 -0.799 0.206 1.632 1.00 0.00 O ATOM 152 CB GLN A 8 1.590 2.379 0.732 1.00 0.00 C ATOM 153 CG GLN A 8 1.339 2.487 2.231 1.00 0.00 C ATOM 154 CD GLN A 8 1.601 1.144 2.910 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.674 0.585 2.793 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.652 0.601 3.624 1.00 0.00 N ATOM 0 H GLN A 8 0.350 3.141 -1.141 1.00 0.00 H new ATOM 0 HA GLN A 8 1.034 0.474 -0.104 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.599 2.009 0.549 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.523 3.365 0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.986 3.252 2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.311 2.800 2.413 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.247 1.073 3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.810 -0.295 4.086 1.00 0.00 H new ATOM 165 N ASN A 9 -1.518 2.196 1.000 1.00 0.00 N ATOM 166 CA ASN A 9 -2.757 2.065 1.812 1.00 0.00 C ATOM 167 C ASN A 9 -3.696 1.097 1.109 1.00 0.00 C ATOM 168 O ASN A 9 -4.535 0.464 1.711 1.00 0.00 O ATOM 169 CB ASN A 9 -3.351 3.460 1.884 1.00 0.00 C ATOM 170 CG ASN A 9 -2.759 4.223 3.065 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.438 4.495 4.034 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.512 4.578 3.021 1.00 0.00 N ATOM 0 H ASN A 9 -1.428 3.068 0.479 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.574 1.678 2.814 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.150 3.997 0.957 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.434 3.397 1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.099 5.087 3.802 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.945 4.348 2.205 1.00 0.00 H new ATOM 179 N ARG A 10 -3.503 0.952 -0.157 1.00 0.00 N ATOM 180 CA ARG A 10 -4.291 -0.019 -0.946 1.00 0.00 C ATOM 181 C ARG A 10 -3.460 -1.304 -0.965 1.00 0.00 C ATOM 182 O ARG A 10 -3.935 -2.385 -1.252 1.00 0.00 O ATOM 183 CB ARG A 10 -4.412 0.654 -2.314 1.00 0.00 C ATOM 184 CG ARG A 10 -3.464 0.015 -3.337 1.00 0.00 C ATOM 185 CD ARG A 10 -3.630 0.724 -4.682 1.00 0.00 C ATOM 186 NE ARG A 10 -4.926 0.224 -5.221 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.997 -0.964 -5.760 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.337 -1.223 -6.855 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.731 -1.891 -5.204 1.00 0.00 N ATOM 0 H ARG A 10 -2.815 1.478 -0.696 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.283 -0.275 -0.574 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.439 0.577 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.186 1.716 -2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.432 0.094 -2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.684 -1.047 -3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.645 1.807 -4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.806 0.491 -5.356 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.759 0.810 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.766 -0.498 -7.290 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.392 -2.150 -7.276 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.249 -1.687 -4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.786 -2.818 -5.625 1.00 0.00 H new ATOM 203 N ARG A 11 -2.211 -1.156 -0.604 1.00 0.00 N ATOM 204 CA ARG A 11 -1.278 -2.300 -0.519 1.00 0.00 C ATOM 205 C ARG A 11 -1.508 -2.984 0.804 1.00 0.00 C ATOM 206 O ARG A 11 -1.617 -4.185 0.891 1.00 0.00 O ATOM 207 CB ARG A 11 0.114 -1.668 -0.524 1.00 0.00 C ATOM 208 CG ARG A 11 1.054 -2.487 -1.398 1.00 0.00 C ATOM 209 CD ARG A 11 2.495 -2.083 -1.109 1.00 0.00 C ATOM 210 NE ARG A 11 2.689 -0.820 -1.872 1.00 0.00 N ATOM 211 CZ ARG A 11 3.895 -0.371 -2.093 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.554 -0.763 -3.151 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.443 0.468 -1.255 1.00 0.00 N ATOM 0 H ARG A 11 -1.795 -0.258 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.403 -3.023 -1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.057 -0.645 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.503 -1.616 0.493 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.917 -3.550 -1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.823 -2.325 -2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.658 -1.931 -0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.195 -2.853 -1.432 1.00 0.00 H new ATOM 0 HE ARG A 11 1.881 -0.306 -2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.126 -1.420 -3.804 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.496 -0.412 -3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.929 0.772 -0.428 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.385 0.819 -1.427 1.00 0.00 H new ATOM 227 N MET A 12 -1.602 -2.202 1.844 1.00 0.00 N ATOM 228 CA MET A 12 -1.849 -2.778 3.180 1.00 0.00 C ATOM 229 C MET A 12 -3.042 -3.729 3.080 1.00 0.00 C ATOM 230 O MET A 12 -3.141 -4.727 3.767 1.00 0.00 O ATOM 231 CB MET A 12 -2.158 -1.576 4.065 1.00 0.00 C ATOM 232 CG MET A 12 -3.526 -1.049 3.701 1.00 0.00 C ATOM 233 SD MET A 12 -3.888 0.442 4.661 1.00 0.00 S ATOM 234 CE MET A 12 -4.330 -0.391 6.206 1.00 0.00 C ATOM 0 H MET A 12 -1.517 -1.186 1.818 1.00 0.00 H new ATOM 0 HA MET A 12 -1.012 -3.350 3.580 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.131 -1.863 5.116 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.405 -0.801 3.927 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.567 -0.824 2.635 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.282 -1.810 3.896 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.362 -0.154 6.465 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.225 -1.469 6.081 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.669 -0.052 7.004 1.00 0.00 H new ATOM 244 N LYS A 13 -3.932 -3.406 2.185 1.00 0.00 N ATOM 245 CA LYS A 13 -5.140 -4.246 1.941 1.00 0.00 C ATOM 246 C LYS A 13 -4.754 -5.472 1.116 1.00 0.00 C ATOM 247 O LYS A 13 -5.397 -5.792 0.133 1.00 0.00 O ATOM 248 CB LYS A 13 -6.059 -3.346 1.120 1.00 0.00 C ATOM 249 CG LYS A 13 -6.197 -2.010 1.829 1.00 0.00 C ATOM 250 CD LYS A 13 -6.582 -2.236 3.298 1.00 0.00 C ATOM 251 CE LYS A 13 -7.988 -2.817 3.375 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.807 -4.289 3.519 1.00 0.00 N ATOM 0 H LYS A 13 -3.872 -2.574 1.597 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.604 -4.599 2.862 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.651 -3.202 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.037 -3.813 1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.259 -1.459 1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.955 -1.402 1.335 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.871 -2.914 3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.536 -1.294 3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.536 -2.405 4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.560 -2.578 2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.655 -4.702 3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.659 -4.714 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.980 -4.480 4.120 1.00 0.00 H new ATOM 266 N TRP A 14 -3.673 -6.120 1.455 1.00 0.00 N ATOM 267 CA TRP A 14 -3.218 -7.258 0.641 1.00 0.00 C ATOM 268 C TRP A 14 -3.237 -8.597 1.367 1.00 0.00 C ATOM 269 O TRP A 14 -3.808 -8.767 2.426 1.00 0.00 O ATOM 270 CB TRP A 14 -1.781 -6.898 0.334 1.00 0.00 C ATOM 271 CG TRP A 14 -1.659 -6.573 -1.074 1.00 0.00 C ATOM 272 CD1 TRP A 14 -2.042 -5.449 -1.659 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.117 -7.416 -2.059 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.732 -5.543 -3.017 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.149 -6.775 -3.301 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.600 -8.683 -1.951 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.655 -7.411 -4.441 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.108 -9.341 -3.065 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.130 -8.710 -4.324 1.00 0.00 C ATOM 0 H TRP A 14 -3.091 -5.902 2.264 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.872 -7.396 -0.220 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.468 -6.050 0.943 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.124 -7.730 0.585 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.512 -4.607 -1.172 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.908 -4.811 -3.705 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.577 -9.171 -0.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.676 -6.913 -5.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.293 -10.339 -2.969 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.254 -9.221 -5.194 1.00 0.00 H new ATOM 290 N LYS A 15 -2.577 -9.541 0.754 1.00 0.00 N ATOM 291 CA LYS A 15 -2.463 -10.913 1.297 1.00 0.00 C ATOM 292 C LYS A 15 -0.983 -11.313 1.277 1.00 0.00 C ATOM 293 O LYS A 15 -0.642 -12.477 1.186 1.00 0.00 O ATOM 294 CB LYS A 15 -3.264 -11.816 0.343 1.00 0.00 C ATOM 295 CG LYS A 15 -3.323 -11.204 -1.062 1.00 0.00 C ATOM 296 CD LYS A 15 -4.305 -10.026 -1.072 1.00 0.00 C ATOM 297 CE LYS A 15 -5.539 -10.391 -1.895 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.385 -9.648 -3.178 1.00 0.00 N ATOM 0 H LYS A 15 -2.096 -9.405 -0.135 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.838 -10.994 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.803 -12.803 0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.275 -11.954 0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.332 -10.866 -1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.637 -11.958 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.597 -9.775 -0.052 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.824 -9.143 -1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.594 -11.466 -2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.455 -10.103 -1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.197 -9.850 -3.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.342 -8.627 -2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.508 -9.948 -3.650 1.00 0.00 H new ATOM 312 N LYS A 16 -0.104 -10.339 1.328 1.00 0.00 N ATOM 313 CA LYS A 16 1.363 -10.627 1.278 1.00 0.00 C ATOM 314 C LYS A 16 1.774 -11.600 2.387 1.00 0.00 C ATOM 315 O LYS A 16 2.965 -11.809 2.551 1.00 0.00 O ATOM 316 CB LYS A 16 2.046 -9.276 1.476 1.00 0.00 C ATOM 317 CG LYS A 16 1.603 -8.305 0.378 1.00 0.00 C ATOM 318 CD LYS A 16 2.320 -8.616 -0.942 1.00 0.00 C ATOM 319 CE LYS A 16 3.817 -8.317 -0.792 1.00 0.00 C ATOM 320 NZ LYS A 16 4.503 -9.628 -0.985 1.00 0.00 N ATOM 321 OXT LYS A 16 0.894 -12.116 3.057 1.00 0.00 O ATOM 0 H LYS A 16 -0.344 -9.350 1.403 1.00 0.00 H new ATOM 0 HA LYS A 16 1.644 -11.097 0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.794 -8.871 2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.129 -9.398 1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.524 -8.375 0.237 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.819 -7.281 0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.172 -9.662 -1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.897 -8.016 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.148 -7.588 -1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.038 -7.899 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.531 -9.498 -0.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.175 -10.301 -0.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.282 -10.000 -1.931 1.00 0.00 H new TER 335 LYS A 16