USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 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+ -148:sc= 0.0445 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.023) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.36! C(o=-3.4!,f=-3.2!) USER MOD Single : A 9 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.2) USER MOD Single : A 12 MET CE :methyl -105:sc= -0.261 (180deg=-2.2!) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -2.26 (180deg=-3.47!) 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 3.950 15.905 -3.022 1.00 0.00 N ATOM 2 CA ARG A 1 3.622 14.885 -4.061 1.00 0.00 C ATOM 3 C ARG A 1 3.006 13.652 -3.417 1.00 0.00 C ATOM 4 O ARG A 1 2.703 13.635 -2.240 1.00 0.00 O ATOM 5 CB ARG A 1 4.958 14.545 -4.724 1.00 0.00 C ATOM 6 CG ARG A 1 4.720 14.143 -6.180 1.00 0.00 C ATOM 7 CD ARG A 1 5.937 14.535 -7.010 1.00 0.00 C ATOM 8 NE ARG A 1 6.958 13.489 -6.726 1.00 0.00 N ATOM 9 CZ ARG A 1 8.098 13.500 -7.361 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.120 13.603 -8.662 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.217 13.410 -6.696 1.00 0.00 N ATOM 0 H1 ARG A 1 3.844 16.858 -3.425 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.304 15.798 -2.214 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.930 15.771 -2.702 1.00 0.00 H new ATOM 0 HA ARG A 1 2.896 15.254 -4.785 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.627 15.404 -4.678 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.446 13.732 -4.187 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.547 13.069 -6.250 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.827 14.636 -6.565 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.694 14.570 -8.072 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.300 15.525 -6.733 1.00 0.00 H new ATOM 0 HE ARG A 1 6.766 12.764 -6.035 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.246 13.675 -9.183 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.011 13.612 -9.158 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.201 13.331 -5.679 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.108 13.419 -7.193 1.00 0.00 H new ATOM 27 N GLN A 2 2.778 12.632 -4.195 1.00 0.00 N ATOM 28 CA GLN A 2 2.137 11.414 -3.657 1.00 0.00 C ATOM 29 C GLN A 2 2.959 10.168 -3.960 1.00 0.00 C ATOM 30 O GLN A 2 4.152 10.221 -4.183 1.00 0.00 O ATOM 31 CB GLN A 2 0.807 11.368 -4.396 1.00 0.00 C ATOM 32 CG GLN A 2 0.029 12.649 -4.111 1.00 0.00 C ATOM 33 CD GLN A 2 -0.526 12.590 -2.694 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.310 13.485 -1.901 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.239 11.559 -2.341 1.00 0.00 N ATOM 0 H GLN A 2 3.012 12.595 -5.187 1.00 0.00 H new ATOM 0 HA GLN A 2 2.034 11.439 -2.572 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.976 11.262 -5.468 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.230 10.500 -4.077 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.679 13.517 -4.225 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.783 12.763 -4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.418 10.810 -3.010 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.618 11.501 -1.396 1.00 0.00 H new ATOM 44 N ILE A 3 2.306 9.049 -3.936 1.00 0.00 N ATOM 45 CA ILE A 3 2.965 7.745 -4.180 1.00 0.00 C ATOM 46 C ILE A 3 3.911 7.402 -3.014 1.00 0.00 C ATOM 47 O ILE A 3 4.967 6.831 -3.194 1.00 0.00 O ATOM 48 CB ILE A 3 3.705 7.826 -5.523 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.715 7.532 -6.653 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.809 6.762 -5.580 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.418 8.307 -6.434 1.00 0.00 C ATOM 0 H ILE A 3 1.305 8.982 -3.750 1.00 0.00 H new ATOM 0 HA ILE A 3 2.229 6.943 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 3 4.139 8.820 -5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.154 7.808 -7.612 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.506 6.463 -6.694 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.328 6.827 -6.536 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.518 6.930 -4.770 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.366 5.772 -5.475 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.723 8.089 -7.245 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.973 8.010 -5.484 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.631 9.376 -6.417 1.00 0.00 H new ATOM 63 N LYS A 4 3.516 7.692 -1.806 1.00 0.00 N ATOM 64 CA LYS A 4 4.382 7.315 -0.648 1.00 0.00 C ATOM 65 C LYS A 4 3.616 6.301 0.181 1.00 0.00 C ATOM 66 O LYS A 4 4.115 5.257 0.553 1.00 0.00 O ATOM 67 CB LYS A 4 4.663 8.574 0.188 1.00 0.00 C ATOM 68 CG LYS A 4 3.891 9.763 -0.348 1.00 0.00 C ATOM 69 CD LYS A 4 4.648 10.307 -1.547 1.00 0.00 C ATOM 70 CE LYS A 4 5.890 11.024 -1.036 1.00 0.00 C ATOM 71 NZ LYS A 4 6.786 11.148 -2.220 1.00 0.00 N ATOM 0 H LYS A 4 2.645 8.167 -1.569 1.00 0.00 H new ATOM 0 HA LYS A 4 5.330 6.891 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.387 8.395 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.731 8.793 0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.883 9.465 -0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.790 10.530 0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.926 9.497 -2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.019 10.993 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.639 12.003 -0.628 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.370 10.459 -0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.663 11.633 -1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.015 10.201 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.307 11.697 -2.962 1.00 0.00 H new ATOM 85 N ILE A 5 2.385 6.616 0.447 1.00 0.00 N ATOM 86 CA ILE A 5 1.517 5.710 1.224 1.00 0.00 C ATOM 87 C ILE A 5 0.274 5.354 0.401 1.00 0.00 C ATOM 88 O ILE A 5 -0.476 4.466 0.741 1.00 0.00 O ATOM 89 CB ILE A 5 1.140 6.510 2.470 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.427 7.806 2.063 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.403 6.852 3.263 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.998 7.481 1.607 1.00 0.00 C ATOM 0 H ILE A 5 1.938 7.483 0.150 1.00 0.00 H new ATOM 0 HA ILE A 5 2.005 4.770 1.482 1.00 0.00 H new ATOM 0 HB ILE A 5 0.472 5.911 3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.402 8.500 2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.974 8.298 1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.132 7.423 4.151 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.905 5.932 3.562 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.073 7.445 2.641 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.506 8.401 1.317 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.961 6.803 0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.542 7.008 2.424 1.00 0.00 H new ATOM 104 N TRP A 6 0.063 6.059 -0.673 1.00 0.00 N ATOM 105 CA TRP A 6 -1.098 5.833 -1.557 1.00 0.00 C ATOM 106 C TRP A 6 -1.393 4.349 -1.763 1.00 0.00 C ATOM 107 O TRP A 6 -2.011 3.709 -0.939 1.00 0.00 O ATOM 108 CB TRP A 6 -0.640 6.501 -2.862 1.00 0.00 C ATOM 109 CG TRP A 6 0.632 5.855 -3.369 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.786 5.636 -2.678 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.861 5.320 -4.692 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.705 5.042 -3.528 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.171 4.818 -4.777 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.048 5.244 -5.806 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.658 4.257 -5.950 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.519 4.672 -7.000 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.831 4.179 -7.070 1.00 0.00 C ATOM 0 H TRP A 6 0.678 6.812 -0.981 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.028 6.234 -1.154 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.423 6.417 -3.615 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.473 7.565 -2.694 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.956 5.884 -1.641 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.659 4.800 -3.261 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.960 5.628 -5.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.670 3.884 -5.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.128 4.612 -7.863 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.198 3.741 -7.987 1.00 0.00 H new ATOM 128 N PHE A 7 -0.950 3.799 -2.852 1.00 0.00 N ATOM 129 CA PHE A 7 -1.179 2.374 -3.120 1.00 0.00 C ATOM 130 C PHE A 7 -0.614 1.544 -1.966 1.00 0.00 C ATOM 131 O PHE A 7 -0.884 0.376 -1.849 1.00 0.00 O ATOM 132 CB PHE A 7 -0.483 2.144 -4.465 1.00 0.00 C ATOM 133 CG PHE A 7 1.015 2.019 -4.338 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.696 2.521 -3.225 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.725 1.400 -5.370 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.081 2.401 -3.152 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.111 1.280 -5.295 1.00 0.00 C ATOM 138 CZ PHE A 7 3.792 1.781 -4.187 1.00 0.00 C ATOM 0 H PHE A 7 -0.430 4.293 -3.577 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.226 2.077 -3.183 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.880 1.239 -4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.718 2.970 -5.136 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.150 3.000 -2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.197 1.013 -6.229 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.610 2.788 -2.293 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.657 0.800 -6.094 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.867 1.691 -4.127 1.00 0.00 H new ATOM 148 N GLN A 8 0.117 2.172 -1.073 1.00 0.00 N ATOM 149 CA GLN A 8 0.624 1.457 0.109 1.00 0.00 C ATOM 150 C GLN A 8 -0.588 1.230 0.993 1.00 0.00 C ATOM 151 O GLN A 8 -0.741 0.206 1.629 1.00 0.00 O ATOM 152 CB GLN A 8 1.626 2.416 0.748 1.00 0.00 C ATOM 153 CG GLN A 8 1.367 2.518 2.244 1.00 0.00 C ATOM 154 CD GLN A 8 1.647 1.177 2.924 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.732 0.641 2.821 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.699 0.613 3.622 1.00 0.00 N ATOM 0 H GLN A 8 0.378 3.157 -1.126 1.00 0.00 H new ATOM 0 HA GLN A 8 1.108 0.500 -0.087 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.642 2.065 0.570 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.543 3.401 0.288 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.000 3.292 2.678 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.333 2.815 2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.211 1.066 3.706 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.868 -0.281 4.083 1.00 0.00 H new ATOM 165 N ASN A 9 -1.479 2.187 0.988 1.00 0.00 N ATOM 166 CA ASN A 9 -2.725 2.043 1.787 1.00 0.00 C ATOM 167 C ASN A 9 -3.643 1.062 1.078 1.00 0.00 C ATOM 168 O ASN A 9 -4.475 0.416 1.674 1.00 0.00 O ATOM 169 CB ASN A 9 -3.339 3.430 1.846 1.00 0.00 C ATOM 170 CG ASN A 9 -2.761 4.209 3.023 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.457 4.511 3.973 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.510 4.547 2.997 1.00 0.00 N ATOM 0 H ASN A 9 -1.395 3.059 0.465 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.547 1.663 2.793 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.143 3.963 0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.422 3.353 1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.106 5.068 3.775 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.929 4.292 2.198 1.00 0.00 H new ATOM 179 N ARG A 10 -3.439 0.917 -0.187 1.00 0.00 N ATOM 180 CA ARG A 10 -4.209 -0.069 -0.977 1.00 0.00 C ATOM 181 C ARG A 10 -3.375 -1.351 -0.963 1.00 0.00 C ATOM 182 O ARG A 10 -3.841 -2.438 -1.241 1.00 0.00 O ATOM 183 CB ARG A 10 -4.302 0.582 -2.359 1.00 0.00 C ATOM 184 CG ARG A 10 -3.311 -0.053 -3.342 1.00 0.00 C ATOM 185 CD ARG A 10 -3.441 0.635 -4.700 1.00 0.00 C ATOM 186 NE ARG A 10 -4.700 0.098 -5.283 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.730 -1.111 -5.773 1.00 0.00 C ATOM 188 NH1 ARG A 10 -3.790 -1.508 -6.585 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.699 -1.923 -5.448 1.00 0.00 N ATOM 0 H ARG A 10 -2.755 1.452 -0.723 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.207 -0.321 -0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.316 0.479 -2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.100 1.650 -2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.293 0.047 -2.966 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.511 -1.120 -3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.487 1.719 -4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.585 0.415 -5.338 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.541 0.675 -5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.032 -0.874 -6.837 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.813 -2.453 -6.968 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.433 -1.612 -4.811 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.723 -2.868 -5.831 1.00 0.00 H new ATOM 203 N ARG A 11 -2.132 -1.191 -0.587 1.00 0.00 N ATOM 204 CA ARG A 11 -1.192 -2.328 -0.469 1.00 0.00 C ATOM 205 C ARG A 11 -1.437 -2.997 0.859 1.00 0.00 C ATOM 206 O ARG A 11 -1.532 -4.200 0.958 1.00 0.00 O ATOM 207 CB ARG A 11 0.193 -1.680 -0.461 1.00 0.00 C ATOM 208 CG ARG A 11 1.157 -2.498 -1.309 1.00 0.00 C ATOM 209 CD ARG A 11 2.591 -2.131 -0.936 1.00 0.00 C ATOM 210 NE ARG A 11 2.731 -0.710 -1.356 1.00 0.00 N ATOM 211 CZ ARG A 11 3.862 -0.087 -1.171 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.155 0.399 0.004 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.703 0.045 -2.160 1.00 0.00 N ATOM 0 H ARG A 11 -1.724 -0.286 -0.351 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.299 -3.066 -1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.130 -0.663 -0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.565 -1.610 0.561 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.988 -3.563 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.983 -2.304 -2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.766 -2.248 0.134 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.311 -2.769 -1.448 1.00 0.00 H new ATOM 0 HE ARG A 11 1.944 -0.225 -1.787 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.500 0.292 0.778 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.039 0.886 0.148 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.476 -0.339 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.587 0.532 -2.016 1.00 0.00 H new ATOM 227 N MET A 12 -1.556 -2.205 1.885 1.00 0.00 N ATOM 228 CA MET A 12 -1.818 -2.770 3.223 1.00 0.00 C ATOM 229 C MET A 12 -3.018 -3.715 3.119 1.00 0.00 C ATOM 230 O MET A 12 -3.138 -4.696 3.826 1.00 0.00 O ATOM 231 CB MET A 12 -2.121 -1.561 4.097 1.00 0.00 C ATOM 232 CG MET A 12 -3.487 -1.030 3.729 1.00 0.00 C ATOM 233 SD MET A 12 -3.837 0.481 4.664 1.00 0.00 S ATOM 234 CE MET A 12 -4.884 -0.275 5.931 1.00 0.00 C ATOM 0 H MET A 12 -1.482 -1.188 1.849 1.00 0.00 H new ATOM 0 HA MET A 12 -0.989 -3.346 3.635 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.095 -1.840 5.150 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.364 -0.790 3.952 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.530 -0.824 2.660 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.247 -1.782 3.940 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.927 -0.026 5.737 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.759 -1.358 5.908 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.597 0.102 6.913 1.00 0.00 H new ATOM 244 N LYS A 13 -3.889 -3.403 2.201 1.00 0.00 N ATOM 245 CA LYS A 13 -5.103 -4.237 1.954 1.00 0.00 C ATOM 246 C LYS A 13 -4.730 -5.457 1.115 1.00 0.00 C ATOM 247 O LYS A 13 -5.373 -5.755 0.127 1.00 0.00 O ATOM 248 CB LYS A 13 -6.024 -3.328 1.148 1.00 0.00 C ATOM 249 CG LYS A 13 -6.132 -1.991 1.856 1.00 0.00 C ATOM 250 CD LYS A 13 -6.505 -2.211 3.329 1.00 0.00 C ATOM 251 CE LYS A 13 -7.921 -2.764 3.421 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.766 -4.239 3.569 1.00 0.00 N ATOM 0 H LYS A 13 -3.810 -2.586 1.596 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.561 -4.596 2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.632 -3.191 0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.010 -3.783 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.185 -1.455 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.885 -1.371 1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.803 -2.904 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.435 -1.271 3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.454 -2.338 4.272 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.497 -2.518 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.625 -4.637 4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.618 -4.668 2.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.947 -4.443 4.177 1.00 0.00 H new ATOM 266 N TRP A 14 -3.662 -6.125 1.451 1.00 0.00 N ATOM 267 CA TRP A 14 -3.225 -7.260 0.621 1.00 0.00 C ATOM 268 C TRP A 14 -3.341 -8.615 1.309 1.00 0.00 C ATOM 269 O TRP A 14 -3.988 -8.784 2.322 1.00 0.00 O ATOM 270 CB TRP A 14 -1.765 -6.952 0.368 1.00 0.00 C ATOM 271 CG TRP A 14 -1.594 -6.608 -1.029 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.937 -5.466 -1.610 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.051 -7.450 -2.012 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.594 -5.551 -2.960 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.035 -6.794 -3.246 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.568 -8.729 -1.907 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.529 -7.430 -4.381 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.065 -9.387 -3.016 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.039 -8.741 -4.267 1.00 0.00 C ATOM 0 H TRP A 14 -3.080 -5.928 2.265 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.847 -7.350 -0.270 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.438 -6.128 1.002 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.148 -7.814 0.622 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.400 -4.620 -1.124 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.733 -4.806 -3.643 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.580 -9.228 -0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.515 -6.921 -5.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.308 -10.396 -2.922 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.355 -9.251 -5.134 1.00 0.00 H new ATOM 290 N LYS A 15 -2.691 -9.579 0.714 1.00 0.00 N ATOM 291 CA LYS A 15 -2.697 -10.967 1.238 1.00 0.00 C ATOM 292 C LYS A 15 -1.252 -11.461 1.378 1.00 0.00 C ATOM 293 O LYS A 15 -1.004 -12.637 1.563 1.00 0.00 O ATOM 294 CB LYS A 15 -3.440 -11.816 0.191 1.00 0.00 C ATOM 295 CG LYS A 15 -3.375 -11.161 -1.196 1.00 0.00 C ATOM 296 CD LYS A 15 -4.327 -9.962 -1.247 1.00 0.00 C ATOM 297 CE LYS A 15 -5.506 -10.281 -2.165 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.063 -9.862 -3.523 1.00 0.00 N ATOM 0 H LYS A 15 -2.142 -9.454 -0.137 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.177 -11.031 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.000 -12.812 0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.481 -11.940 0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.356 -10.838 -1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.646 -11.886 -1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.687 -9.728 -0.245 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.799 -9.081 -1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.749 -11.343 -2.140 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.402 -9.741 -1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.822 -10.050 -4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.845 -8.845 -3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.213 -10.397 -3.791 1.00 0.00 H new ATOM 312 N LYS A 16 -0.294 -10.567 1.270 1.00 0.00 N ATOM 313 CA LYS A 16 1.143 -10.968 1.375 1.00 0.00 C ATOM 314 C LYS A 16 1.365 -11.901 2.571 1.00 0.00 C ATOM 315 O LYS A 16 1.632 -13.070 2.343 1.00 0.00 O ATOM 316 CB LYS A 16 1.910 -9.661 1.575 1.00 0.00 C ATOM 317 CG LYS A 16 1.738 -8.749 0.350 1.00 0.00 C ATOM 318 CD LYS A 16 2.065 -9.499 -0.949 1.00 0.00 C ATOM 319 CE LYS A 16 3.438 -10.169 -0.836 1.00 0.00 C ATOM 320 NZ LYS A 16 3.598 -10.935 -2.104 1.00 0.00 N ATOM 321 OXT LYS A 16 1.264 -11.431 3.692 1.00 0.00 O ATOM 0 H LYS A 16 -0.450 -9.571 1.113 1.00 0.00 H new ATOM 0 HA LYS A 16 1.474 -11.510 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.549 -9.153 2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.967 -9.873 1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.714 -8.377 0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.389 -7.880 0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.300 -10.250 -1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.057 -8.806 -1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.230 -9.429 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.486 -10.827 0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.517 -11.423 -2.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.834 -11.636 -2.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.555 -10.282 -2.912 1.00 0.00 H new