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+ -122:sc= -0.0265 (180deg=-0.559) USER MOD Single : A 2 GLN : amide:sc= -0.156 X(o=-0.16,f=-0.056) USER MOD Single : A 4 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.344) USER MOD Single : A 8 GLN : amide:sc= -3.51! C(o=-3.5!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.969 X(o=-0.97,f=-1.2) USER MOD Single : A 12 MET CE :methyl -155:sc= -0.0578 (180deg=-0.515) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -2.26 (180deg=-3.5!) 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 4.227 15.782 -2.996 1.00 0.00 N ATOM 2 CA ARG A 1 3.664 14.882 -4.042 1.00 0.00 C ATOM 3 C ARG A 1 3.025 13.654 -3.404 1.00 0.00 C ATOM 4 O ARG A 1 2.666 13.658 -2.242 1.00 0.00 O ATOM 5 CB ARG A 1 4.852 14.497 -4.925 1.00 0.00 C ATOM 6 CG ARG A 1 5.724 13.474 -4.203 1.00 0.00 C ATOM 7 CD ARG A 1 7.098 13.420 -4.863 1.00 0.00 C ATOM 8 NE ARG A 1 7.778 14.679 -4.450 1.00 0.00 N ATOM 9 CZ ARG A 1 8.958 14.970 -4.925 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.858 14.035 -5.056 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.238 16.197 -5.268 1.00 0.00 N ATOM 0 H1 ARG A 1 3.791 16.723 -3.076 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.029 15.387 -2.055 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.255 15.865 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 1 2.879 15.366 -4.622 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.496 14.083 -5.869 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.439 15.383 -5.166 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.824 13.743 -3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.254 12.491 -4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.658 12.544 -4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.012 13.356 -5.948 1.00 0.00 H new ATOM 0 HE ARG A 1 7.321 15.314 -3.796 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.640 13.076 -4.787 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.780 14.263 -5.427 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.535 16.929 -5.165 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.160 16.425 -5.639 1.00 0.00 H new ATOM 27 N GLN A 2 2.841 12.620 -4.171 1.00 0.00 N ATOM 28 CA GLN A 2 2.183 11.408 -3.639 1.00 0.00 C ATOM 29 C GLN A 2 2.987 10.153 -3.952 1.00 0.00 C ATOM 30 O GLN A 2 4.178 10.190 -4.184 1.00 0.00 O ATOM 31 CB GLN A 2 0.852 11.386 -4.377 1.00 0.00 C ATOM 32 CG GLN A 2 0.082 12.666 -4.064 1.00 0.00 C ATOM 33 CD GLN A 2 -0.445 12.595 -2.636 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.175 13.461 -1.827 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.191 11.586 -2.292 1.00 0.00 N ATOM 0 H GLN A 2 3.122 12.566 -5.150 1.00 0.00 H new ATOM 0 HA GLN A 2 2.081 11.427 -2.554 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.020 11.302 -5.451 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.270 10.515 -4.076 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.731 13.534 -4.182 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.744 12.788 -4.764 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.415 10.862 -2.974 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.552 11.520 -1.340 1.00 0.00 H new ATOM 44 N ILE A 3 2.318 9.042 -3.928 1.00 0.00 N ATOM 45 CA ILE A 3 2.956 7.729 -4.183 1.00 0.00 C ATOM 46 C ILE A 3 3.907 7.366 -3.026 1.00 0.00 C ATOM 47 O ILE A 3 4.954 6.784 -3.217 1.00 0.00 O ATOM 48 CB ILE A 3 3.688 7.806 -5.531 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.685 7.532 -6.655 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.775 6.726 -5.602 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.404 8.329 -6.424 1.00 0.00 C ATOM 0 H ILE A 3 1.318 8.989 -3.735 1.00 0.00 H new ATOM 0 HA ILE A 3 2.207 6.938 -4.234 1.00 0.00 H new ATOM 0 HB ILE A 3 4.136 8.794 -5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.122 7.803 -7.616 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.457 6.467 -6.697 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.288 6.789 -6.562 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.493 6.879 -4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.318 5.742 -5.499 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.699 8.126 -7.230 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.961 8.038 -5.472 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.636 9.394 -6.405 1.00 0.00 H new ATOM 63 N LYS A 4 3.523 7.655 -1.813 1.00 0.00 N ATOM 64 CA LYS A 4 4.393 7.258 -0.663 1.00 0.00 C ATOM 65 C LYS A 4 3.618 6.254 0.167 1.00 0.00 C ATOM 66 O LYS A 4 4.103 5.198 0.528 1.00 0.00 O ATOM 67 CB LYS A 4 4.700 8.509 0.175 1.00 0.00 C ATOM 68 CG LYS A 4 3.949 9.713 -0.357 1.00 0.00 C ATOM 69 CD LYS A 4 4.715 10.244 -1.556 1.00 0.00 C ATOM 70 CE LYS A 4 5.989 10.908 -1.050 1.00 0.00 C ATOM 71 NZ LYS A 4 6.929 10.880 -2.206 1.00 0.00 N ATOM 0 H LYS A 4 2.660 8.140 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 4 5.331 6.820 -1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.423 8.333 1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.772 8.708 0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.935 9.435 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.863 10.480 0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.956 9.433 -2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.107 10.960 -2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.797 11.930 -0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.400 10.371 -0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.664 11.604 -2.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.374 9.942 -2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.406 11.074 -3.084 1.00 0.00 H new ATOM 85 N ILE A 5 2.395 6.587 0.446 1.00 0.00 N ATOM 86 CA ILE A 5 1.520 5.691 1.227 1.00 0.00 C ATOM 87 C ILE A 5 0.269 5.349 0.410 1.00 0.00 C ATOM 88 O ILE A 5 -0.486 4.467 0.752 1.00 0.00 O ATOM 89 CB ILE A 5 1.159 6.493 2.476 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.453 7.794 2.074 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.430 6.824 3.262 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.977 7.480 1.629 1.00 0.00 C ATOM 0 H ILE A 5 1.959 7.463 0.158 1.00 0.00 H new ATOM 0 HA ILE A 5 1.998 4.745 1.481 1.00 0.00 H new ATOM 0 HB ILE A 5 0.491 5.899 3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.440 8.488 2.914 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.998 8.282 1.266 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.169 7.396 4.152 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.926 5.900 3.557 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.102 7.412 2.637 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.480 8.404 1.343 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.952 6.801 0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.519 7.011 2.450 1.00 0.00 H new ATOM 104 N TRP A 6 0.058 6.059 -0.660 1.00 0.00 N ATOM 105 CA TRP A 6 -1.111 5.847 -1.538 1.00 0.00 C ATOM 106 C TRP A 6 -1.418 4.364 -1.747 1.00 0.00 C ATOM 107 O TRP A 6 -2.032 3.723 -0.921 1.00 0.00 O ATOM 108 CB TRP A 6 -0.655 6.514 -2.844 1.00 0.00 C ATOM 109 CG TRP A 6 0.607 5.861 -3.362 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.764 5.628 -2.679 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.824 5.330 -4.689 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.672 5.031 -3.535 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.130 4.817 -4.784 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.005 5.266 -5.799 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.605 4.257 -5.961 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.463 4.696 -6.997 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.771 4.192 -7.077 1.00 0.00 C ATOM 0 H TRP A 6 0.678 6.808 -0.969 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.035 6.255 -1.129 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.444 6.438 -3.592 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.478 7.576 -2.674 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.942 5.870 -1.642 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.626 4.780 -3.274 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.999 5.659 -5.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.614 3.874 -6.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.190 4.645 -7.856 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.129 3.756 -7.998 1.00 0.00 H new ATOM 128 N PHE A 7 -0.990 3.816 -2.845 1.00 0.00 N ATOM 129 CA PHE A 7 -1.231 2.395 -3.117 1.00 0.00 C ATOM 130 C PHE A 7 -0.665 1.557 -1.968 1.00 0.00 C ATOM 131 O PHE A 7 -0.952 0.393 -1.847 1.00 0.00 O ATOM 132 CB PHE A 7 -0.543 2.164 -4.466 1.00 0.00 C ATOM 133 CG PHE A 7 0.954 2.022 -4.349 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.648 2.516 -3.241 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.650 1.395 -5.385 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.032 2.381 -3.176 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.035 1.258 -5.319 1.00 0.00 C ATOM 138 CZ PHE A 7 3.728 1.752 -4.214 1.00 0.00 C ATOM 0 H PHE A 7 -0.475 4.310 -3.573 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.280 2.106 -3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.952 1.265 -4.927 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.772 2.996 -5.131 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.112 3.001 -2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.112 1.015 -6.241 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.570 2.763 -2.321 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.570 0.771 -6.121 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.802 1.649 -4.160 1.00 0.00 H new ATOM 148 N GLN A 8 0.086 2.176 -1.084 1.00 0.00 N ATOM 149 CA GLN A 8 0.597 1.454 0.094 1.00 0.00 C ATOM 150 C GLN A 8 -0.608 1.230 0.987 1.00 0.00 C ATOM 151 O GLN A 8 -0.761 0.206 1.620 1.00 0.00 O ATOM 152 CB GLN A 8 1.610 2.404 0.729 1.00 0.00 C ATOM 153 CG GLN A 8 1.362 2.504 2.228 1.00 0.00 C ATOM 154 CD GLN A 8 1.639 1.160 2.901 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.721 0.618 2.787 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.694 0.597 3.604 1.00 0.00 N ATOM 0 H GLN A 8 0.360 3.157 -1.142 1.00 0.00 H new ATOM 0 HA GLN A 8 1.073 0.495 -0.110 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.623 2.046 0.543 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.531 3.391 0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.002 3.273 2.659 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.331 2.806 2.414 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.213 1.054 3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.863 -0.300 4.059 1.00 0.00 H new ATOM 165 N ASN A 9 -1.495 2.192 0.993 1.00 0.00 N ATOM 166 CA ASN A 9 -2.734 2.049 1.803 1.00 0.00 C ATOM 167 C ASN A 9 -3.661 1.073 1.099 1.00 0.00 C ATOM 168 O ASN A 9 -4.494 0.430 1.699 1.00 0.00 O ATOM 169 CB ASN A 9 -3.344 3.440 1.870 1.00 0.00 C ATOM 170 CG ASN A 9 -2.756 4.213 3.046 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.444 4.518 3.998 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.501 4.543 3.015 1.00 0.00 N ATOM 0 H ASN A 9 -1.412 3.066 0.473 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.548 1.665 2.806 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.152 3.975 0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.426 3.366 1.978 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.090 5.060 3.792 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.926 4.285 2.213 1.00 0.00 H new ATOM 179 N ARG A 10 -3.466 0.928 -0.168 1.00 0.00 N ATOM 180 CA ARG A 10 -4.243 -0.052 -0.957 1.00 0.00 C ATOM 181 C ARG A 10 -3.406 -1.333 -0.963 1.00 0.00 C ATOM 182 O ARG A 10 -3.872 -2.418 -1.251 1.00 0.00 O ATOM 183 CB ARG A 10 -4.356 0.611 -2.332 1.00 0.00 C ATOM 184 CG ARG A 10 -3.397 -0.032 -3.342 1.00 0.00 C ATOM 185 CD ARG A 10 -3.529 0.680 -4.688 1.00 0.00 C ATOM 186 NE ARG A 10 -4.762 0.117 -5.303 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.670 -0.718 -6.302 1.00 0.00 C ATOM 188 NH1 ARG A 10 -3.778 -1.670 -6.278 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.469 -0.600 -7.328 1.00 0.00 N ATOM 0 H ARG A 10 -2.783 1.461 -0.707 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.237 -0.309 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.380 0.527 -2.695 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.135 1.675 -2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.371 0.036 -2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.626 -1.092 -3.454 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.611 1.759 -4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.657 0.500 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.679 0.384 -4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.152 -1.762 -5.478 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.707 -2.322 -7.059 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.165 0.145 -7.349 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.397 -1.253 -8.108 1.00 0.00 H new ATOM 203 N ARG A 11 -2.161 -1.177 -0.591 1.00 0.00 N ATOM 204 CA ARG A 11 -1.219 -2.313 -0.493 1.00 0.00 C ATOM 205 C ARG A 11 -1.449 -2.990 0.833 1.00 0.00 C ATOM 206 O ARG A 11 -1.544 -4.194 0.926 1.00 0.00 O ATOM 207 CB ARG A 11 0.168 -1.666 -0.499 1.00 0.00 C ATOM 208 CG ARG A 11 1.121 -2.477 -1.366 1.00 0.00 C ATOM 209 CD ARG A 11 2.556 -2.054 -1.070 1.00 0.00 C ATOM 210 NE ARG A 11 2.701 -0.737 -1.747 1.00 0.00 N ATOM 211 CZ ARG A 11 3.890 -0.269 -2.015 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.545 -0.705 -3.055 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.424 0.635 -1.239 1.00 0.00 N ATOM 0 H ARG A 11 -1.754 -0.275 -0.345 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.334 -3.045 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.100 -0.646 -0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.553 -1.604 0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.995 -3.541 -1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.894 -2.321 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.733 -1.971 0.002 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.272 -2.780 -1.456 1.00 0.00 H new ATOM 0 HE ARG A 11 1.872 -0.200 -2.002 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.128 -1.413 -3.660 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.474 -0.338 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.912 0.975 -0.425 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.353 1.002 -1.447 1.00 0.00 H new ATOM 227 N MET A 12 -1.560 -2.204 1.867 1.00 0.00 N ATOM 228 CA MET A 12 -1.809 -2.776 3.204 1.00 0.00 C ATOM 229 C MET A 12 -3.004 -3.728 3.102 1.00 0.00 C ATOM 230 O MET A 12 -3.109 -4.718 3.799 1.00 0.00 O ATOM 231 CB MET A 12 -2.119 -1.570 4.083 1.00 0.00 C ATOM 232 CG MET A 12 -3.489 -1.048 3.722 1.00 0.00 C ATOM 233 SD MET A 12 -3.843 0.459 4.660 1.00 0.00 S ATOM 234 CE MET A 12 -4.136 -0.332 6.261 1.00 0.00 C ATOM 0 H MET A 12 -1.488 -1.187 1.836 1.00 0.00 H new ATOM 0 HA MET A 12 -0.974 -3.347 3.610 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.087 -1.851 5.136 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.368 -0.793 3.938 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.538 -0.841 2.653 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.244 -1.805 3.935 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.781 0.303 6.868 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.618 -1.297 6.107 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.185 -0.479 6.774 1.00 0.00 H new ATOM 244 N LYS A 13 -3.885 -3.414 2.194 1.00 0.00 N ATOM 245 CA LYS A 13 -5.095 -4.253 1.947 1.00 0.00 C ATOM 246 C LYS A 13 -4.716 -5.462 1.093 1.00 0.00 C ATOM 247 O LYS A 13 -5.369 -5.762 0.111 1.00 0.00 O ATOM 248 CB LYS A 13 -6.026 -3.342 1.156 1.00 0.00 C ATOM 249 CG LYS A 13 -6.141 -2.014 1.879 1.00 0.00 C ATOM 250 CD LYS A 13 -6.503 -2.251 3.351 1.00 0.00 C ATOM 251 CE LYS A 13 -7.913 -2.819 3.446 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.744 -4.294 3.578 1.00 0.00 N ATOM 0 H LYS A 13 -3.816 -2.590 1.597 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.546 -4.625 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.639 -3.191 0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.009 -3.803 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.199 -1.470 1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.902 -1.396 1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.791 -2.941 3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.439 -1.316 3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.444 -2.407 4.304 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.497 -2.569 2.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.603 -4.706 3.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.581 -4.710 2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.930 -4.497 4.192 1.00 0.00 H new ATOM 266 N TRP A 14 -3.636 -6.121 1.411 1.00 0.00 N ATOM 267 CA TRP A 14 -3.195 -7.247 0.570 1.00 0.00 C ATOM 268 C TRP A 14 -3.319 -8.604 1.252 1.00 0.00 C ATOM 269 O TRP A 14 -4.018 -8.785 2.229 1.00 0.00 O ATOM 270 CB TRP A 14 -1.733 -6.933 0.325 1.00 0.00 C ATOM 271 CG TRP A 14 -1.557 -6.559 -1.068 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.928 -5.418 -1.634 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.972 -7.367 -2.058 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.567 -5.469 -2.980 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.964 -6.687 -3.280 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.447 -8.631 -1.972 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.424 -7.282 -4.421 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.092 -9.250 -3.089 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.109 -8.578 -4.326 1.00 0.00 C ATOM 0 H TRP A 14 -3.046 -5.922 2.219 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.807 -7.332 -0.328 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.408 -6.122 0.977 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.117 -7.800 0.563 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.422 -4.595 -1.140 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.723 -4.718 -3.652 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.454 -9.149 -1.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.416 -6.754 -5.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.499 -10.247 -3.010 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.530 -9.057 -5.198 1.00 0.00 H new ATOM 290 N LYS A 15 -2.621 -9.560 0.699 1.00 0.00 N ATOM 291 CA LYS A 15 -2.637 -10.944 1.234 1.00 0.00 C ATOM 292 C LYS A 15 -1.205 -11.383 1.570 1.00 0.00 C ATOM 293 O LYS A 15 -0.976 -12.486 2.026 1.00 0.00 O ATOM 294 CB LYS A 15 -3.211 -11.830 0.110 1.00 0.00 C ATOM 295 CG LYS A 15 -3.088 -11.147 -1.261 1.00 0.00 C ATOM 296 CD LYS A 15 -4.110 -10.008 -1.374 1.00 0.00 C ATOM 297 CE LYS A 15 -5.196 -10.386 -2.384 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.330 -9.197 -3.271 1.00 0.00 N ATOM 0 H LYS A 15 -2.028 -9.431 -0.121 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.234 -11.019 2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.684 -12.784 0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.259 -12.049 0.316 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.079 -10.756 -1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.253 -11.875 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.558 -9.811 -0.400 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.613 -9.090 -1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.915 -11.272 -2.952 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.138 -10.613 -1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.058 -9.381 -3.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.605 -8.370 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.420 -9.009 -3.739 1.00 0.00 H new ATOM 312 N LYS A 16 -0.237 -10.525 1.335 1.00 0.00 N ATOM 313 CA LYS A 16 1.185 -10.882 1.625 1.00 0.00 C ATOM 314 C LYS A 16 1.321 -11.472 3.033 1.00 0.00 C ATOM 315 O LYS A 16 2.195 -12.301 3.225 1.00 0.00 O ATOM 316 CB LYS A 16 1.954 -9.561 1.523 1.00 0.00 C ATOM 317 CG LYS A 16 2.794 -9.551 0.239 1.00 0.00 C ATOM 318 CD LYS A 16 2.242 -8.507 -0.736 1.00 0.00 C ATOM 319 CE LYS A 16 3.220 -7.333 -0.841 1.00 0.00 C ATOM 320 NZ LYS A 16 2.770 -6.562 -2.032 1.00 0.00 N ATOM 321 OXT LYS A 16 0.548 -11.084 3.894 1.00 0.00 O ATOM 0 H LYS A 16 -0.375 -9.589 0.953 1.00 0.00 H new ATOM 0 HA LYS A 16 1.564 -11.635 0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.257 -8.723 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.599 -9.436 2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.834 -9.326 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.779 -10.538 -0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.091 -8.956 -1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.269 -8.154 -0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.197 -6.718 0.059 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.245 -7.683 -0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.393 -5.740 -2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.809 -7.170 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.793 -6.236 -1.886 1.00 0.00 H new TER 335 LYS A 16