USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 196 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 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.235 K(o=-0.24,f=-3.3!) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= 1.04 (180deg=0.218) USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= -0.0289 (180deg=-0.24) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 1.74 (180deg=1.37) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0143 (180deg=-0.197) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= 1.26 (180deg=1.21) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -16.000 0.063 -5.093 1.00 0.00 N ATOM 2 CA PRO A 1 -15.108 1.173 -4.818 1.00 0.00 C ATOM 3 C PRO A 1 -14.162 0.797 -3.697 1.00 0.00 C ATOM 4 O PRO A 1 -14.583 0.229 -2.696 1.00 0.00 O ATOM 5 CB PRO A 1 -15.941 2.381 -4.410 1.00 0.00 C ATOM 6 CG PRO A 1 -17.288 1.803 -4.086 1.00 0.00 C ATOM 7 CD PRO A 1 -17.432 0.543 -4.917 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.806 -0.713 -4.461 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.855 -0.282 -6.042 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.525 1.412 -5.707 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -15.509 2.891 -3.549 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -16.004 3.112 -5.216 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -17.366 1.577 -3.023 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -18.081 2.514 -4.320 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -18.045 -0.203 -4.411 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -17.907 0.748 -5.877 1.00 0.00 H new ATOM 17 N MET A 2 -12.892 1.106 -3.859 1.00 0.00 N ATOM 18 CA MET A 2 -11.894 0.766 -2.857 1.00 0.00 C ATOM 19 C MET A 2 -11.980 1.718 -1.677 1.00 0.00 C ATOM 20 O MET A 2 -11.731 2.915 -1.817 1.00 0.00 O ATOM 21 CB MET A 2 -10.480 0.792 -3.453 1.00 0.00 C ATOM 22 CG MET A 2 -10.215 -0.258 -4.523 1.00 0.00 C ATOM 23 SD MET A 2 -10.401 -1.955 -3.915 1.00 0.00 S ATOM 24 CE MET A 2 -9.929 -2.877 -5.381 1.00 0.00 C ATOM 0 H MET A 2 -12.523 1.593 -4.676 1.00 0.00 H new ATOM 0 HA MET A 2 -12.100 -0.247 -2.511 1.00 0.00 H new ATOM 0 HB2 MET A 2 -10.300 1.778 -3.880 1.00 0.00 H new ATOM 0 HB3 MET A 2 -9.759 0.658 -2.646 1.00 0.00 H new ATOM 0 HG2 MET A 2 -10.900 -0.100 -5.356 1.00 0.00 H new ATOM 0 HG3 MET A 2 -9.205 -0.126 -4.911 1.00 0.00 H new ATOM 0 HE1 MET A 2 -9.990 -3.945 -5.174 1.00 0.00 H new ATOM 0 HE2 MET A 2 -10.603 -2.627 -6.201 1.00 0.00 H new ATOM 0 HE3 MET A 2 -8.907 -2.619 -5.660 1.00 0.00 H new ATOM 34 N ALA A 3 -12.359 1.203 -0.540 1.00 0.00 N ATOM 35 CA ALA A 3 -12.475 2.007 0.666 1.00 0.00 C ATOM 36 C ALA A 3 -11.798 1.301 1.820 1.00 0.00 C ATOM 37 O ALA A 3 -10.996 1.900 2.550 1.00 0.00 O ATOM 38 CB ALA A 3 -13.935 2.286 0.989 1.00 0.00 C ATOM 0 H ALA A 3 -12.597 0.219 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.980 2.964 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -13.998 2.889 1.895 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -14.394 2.826 0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -14.460 1.343 1.143 1.00 0.00 H new ATOM 44 N ARG A 4 -12.110 0.017 1.963 1.00 0.00 N ATOM 45 CA ARG A 4 -11.527 -0.831 3.002 1.00 0.00 C ATOM 46 C ARG A 4 -10.099 -1.165 2.607 1.00 0.00 C ATOM 47 O ARG A 4 -9.207 -1.343 3.451 1.00 0.00 O ATOM 48 CB ARG A 4 -12.355 -2.114 3.154 1.00 0.00 C ATOM 49 CG ARG A 4 -13.805 -1.869 3.559 1.00 0.00 C ATOM 50 CD ARG A 4 -14.619 -3.156 3.573 1.00 0.00 C ATOM 51 NE ARG A 4 -14.071 -4.159 4.495 1.00 0.00 N ATOM 52 CZ ARG A 4 -14.602 -5.370 4.730 1.00 0.00 C ATOM 53 NH1 ARG A 4 -15.772 -5.711 4.186 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 -13.971 -6.228 5.533 1.00 0.00 N ATOM 0 H ARG A 4 -12.776 -0.468 1.361 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.529 -0.308 3.959 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -12.339 -2.659 2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -11.883 -2.753 3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -13.833 -1.412 4.548 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -14.260 -1.160 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -15.646 -2.929 3.857 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -14.652 -3.572 2.566 1.00 0.00 H new ATOM 0 HE ARG A 4 -13.217 -3.916 4.998 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -16.268 -5.050 3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -16.170 -6.632 4.368 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.087 -5.964 5.967 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.373 -7.148 5.713 1.00 0.00 H new ATOM 68 N ASN A 5 -9.909 -1.245 1.325 1.00 0.00 N ATOM 69 CA ASN A 5 -8.626 -1.441 0.719 1.00 0.00 C ATOM 70 C ASN A 5 -8.234 -0.114 0.148 1.00 0.00 C ATOM 71 O ASN A 5 -8.977 0.460 -0.656 1.00 0.00 O ATOM 72 CB ASN A 5 -8.731 -2.486 -0.404 1.00 0.00 C ATOM 73 CG ASN A 5 -7.408 -2.829 -1.102 1.00 0.00 C ATOM 74 OD1 ASN A 5 -6.504 -2.015 -1.236 1.00 0.00 O ATOM 75 ND2 ASN A 5 -7.291 -4.056 -1.541 1.00 0.00 N ATOM 0 H ASN A 5 -10.669 -1.173 0.648 1.00 0.00 H new ATOM 0 HA ASN A 5 -7.891 -1.801 1.440 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.152 -3.401 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.435 -2.122 -1.153 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.433 -4.352 -2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.058 -4.717 -1.418 1.00 0.00 H new ATOM 82 N LYS A 6 -7.152 0.415 0.615 1.00 0.00 N ATOM 83 CA LYS A 6 -6.654 1.658 0.146 1.00 0.00 C ATOM 84 C LYS A 6 -5.356 1.413 -0.610 1.00 0.00 C ATOM 85 O LYS A 6 -4.276 1.506 -0.028 1.00 0.00 O ATOM 86 CB LYS A 6 -6.414 2.555 1.344 1.00 0.00 C ATOM 87 CG LYS A 6 -7.619 2.637 2.258 1.00 0.00 C ATOM 88 CD LYS A 6 -7.318 3.453 3.470 1.00 0.00 C ATOM 89 CE LYS A 6 -8.536 3.597 4.366 1.00 0.00 C ATOM 90 NZ LYS A 6 -9.694 4.181 3.653 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.583 -0.014 1.345 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.365 2.138 -0.526 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.559 2.182 1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.155 3.556 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.459 3.076 1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.922 1.633 2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.507 2.987 4.030 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.970 4.441 3.167 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.811 2.619 4.761 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.283 4.226 5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.299 4.688 4.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.356 4.844 2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.242 3.422 3.201 1.00 0.00 H new ATOM 104 N PRO A 7 -5.434 1.087 -1.921 1.00 0.00 N ATOM 105 CA PRO A 7 -4.265 0.688 -2.711 1.00 0.00 C ATOM 106 C PRO A 7 -3.189 1.755 -2.755 1.00 0.00 C ATOM 107 O PRO A 7 -1.991 1.441 -2.737 1.00 0.00 O ATOM 108 CB PRO A 7 -4.831 0.432 -4.115 1.00 0.00 C ATOM 109 CG PRO A 7 -6.140 1.140 -4.143 1.00 0.00 C ATOM 110 CD PRO A 7 -6.662 1.095 -2.743 1.00 0.00 C ATOM 0 HA PRO A 7 -3.774 -0.182 -2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.161 0.813 -4.885 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.956 -0.635 -4.301 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.020 2.169 -4.482 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.831 0.656 -4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.289 1.958 -2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.268 0.206 -2.568 1.00 0.00 H new ATOM 118 N LYS A 8 -3.615 3.014 -2.751 1.00 0.00 N ATOM 119 CA LYS A 8 -2.698 4.132 -2.833 1.00 0.00 C ATOM 120 C LYS A 8 -1.794 4.149 -1.622 1.00 0.00 C ATOM 121 O LYS A 8 -0.580 4.143 -1.748 1.00 0.00 O ATOM 122 CB LYS A 8 -3.451 5.463 -2.909 1.00 0.00 C ATOM 123 CG LYS A 8 -4.436 5.575 -4.057 1.00 0.00 C ATOM 124 CD LYS A 8 -3.756 5.510 -5.407 1.00 0.00 C ATOM 125 CE LYS A 8 -4.774 5.587 -6.532 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.571 6.842 -6.495 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.598 3.281 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.107 4.010 -3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.988 5.614 -1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.724 6.271 -2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.169 4.772 -3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.983 6.514 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.043 6.330 -5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.188 4.583 -5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.258 5.516 -7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.446 4.732 -6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.101 6.943 -7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.237 6.807 -5.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.933 7.655 -6.378 1.00 0.00 H new ATOM 140 N ILE A 9 -2.403 4.096 -0.463 1.00 0.00 N ATOM 141 CA ILE A 9 -1.685 4.203 0.790 1.00 0.00 C ATOM 142 C ILE A 9 -0.978 2.891 1.120 1.00 0.00 C ATOM 143 O ILE A 9 0.219 2.885 1.461 1.00 0.00 O ATOM 144 CB ILE A 9 -2.649 4.586 1.950 1.00 0.00 C ATOM 145 CG1 ILE A 9 -3.412 5.877 1.597 1.00 0.00 C ATOM 146 CG2 ILE A 9 -1.873 4.763 3.260 1.00 0.00 C ATOM 147 CD1 ILE A 9 -4.443 6.300 2.625 1.00 0.00 C ATOM 0 H ILE A 9 -3.411 3.977 -0.358 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.939 4.990 0.680 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.369 3.779 2.087 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.692 6.686 1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.910 5.739 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.564 5.031 4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.369 3.830 3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.133 5.554 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.931 7.217 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.188 5.513 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.952 6.475 3.582 1.00 0.00 H new ATOM 159 N LEU A 10 -1.708 1.787 0.966 1.00 0.00 N ATOM 160 CA LEU A 10 -1.221 0.469 1.307 1.00 0.00 C ATOM 161 C LEU A 10 0.009 0.118 0.486 1.00 0.00 C ATOM 162 O LEU A 10 1.045 -0.207 1.058 1.00 0.00 O ATOM 163 CB LEU A 10 -2.365 -0.574 1.145 1.00 0.00 C ATOM 164 CG LEU A 10 -2.156 -2.024 1.662 1.00 0.00 C ATOM 165 CD1 LEU A 10 -1.200 -2.830 0.796 1.00 0.00 C ATOM 166 CD2 LEU A 10 -1.691 -2.023 3.113 1.00 0.00 C ATOM 0 H LEU A 10 -2.659 1.792 0.598 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.909 0.456 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.246 -0.173 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.602 -0.637 0.083 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.127 -2.515 1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.094 -3.834 1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.594 -2.893 -0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.226 -2.341 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.552 -3.050 3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.747 -1.484 3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.441 -1.535 3.735 1.00 0.00 H new ATOM 178 N LYS A 11 -0.077 0.229 -0.845 1.00 0.00 N ATOM 179 CA LYS A 11 1.057 -0.136 -1.674 1.00 0.00 C ATOM 180 C LYS A 11 2.232 0.809 -1.468 1.00 0.00 C ATOM 181 O LYS A 11 3.355 0.396 -1.579 1.00 0.00 O ATOM 182 CB LYS A 11 0.697 -0.308 -3.171 1.00 0.00 C ATOM 183 CG LYS A 11 1.900 -0.631 -4.087 1.00 0.00 C ATOM 184 CD LYS A 11 2.666 -1.890 -3.646 1.00 0.00 C ATOM 185 CE LYS A 11 3.948 -2.068 -4.455 1.00 0.00 C ATOM 186 NZ LYS A 11 4.753 -3.233 -4.012 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.898 0.560 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 11 1.371 -1.124 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.040 -1.106 -3.265 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.222 0.607 -3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.546 -0.766 -5.109 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.582 0.219 -4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.909 -1.818 -2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.031 -2.767 -3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.693 -2.188 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.551 -1.164 -4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.406 -3.513 -4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.298 -2.976 -3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.120 -4.028 -3.789 1.00 0.00 H new ATOM 200 N ARG A 12 1.976 2.062 -1.133 1.00 0.00 N ATOM 201 CA ARG A 12 3.077 2.975 -0.855 1.00 0.00 C ATOM 202 C ARG A 12 3.860 2.542 0.371 1.00 0.00 C ATOM 203 O ARG A 12 5.072 2.320 0.282 1.00 0.00 O ATOM 204 CB ARG A 12 2.627 4.414 -0.725 1.00 0.00 C ATOM 205 CG ARG A 12 2.315 5.078 -2.045 1.00 0.00 C ATOM 206 CD ARG A 12 1.889 6.513 -1.839 1.00 0.00 C ATOM 207 NE ARG A 12 2.906 7.293 -1.121 1.00 0.00 N ATOM 208 CZ ARG A 12 2.838 8.597 -0.870 1.00 0.00 C ATOM 209 NH1 ARG A 12 1.813 9.318 -1.332 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 3.804 9.186 -0.172 1.00 0.00 N ATOM 0 H ARG A 12 1.043 2.465 -1.048 1.00 0.00 H new ATOM 0 HA ARG A 12 3.738 2.927 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.741 4.452 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.406 4.984 -0.218 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.193 5.044 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.523 4.529 -2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.694 6.975 -2.807 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.953 6.536 -1.280 1.00 0.00 H new ATOM 0 HE ARG A 12 3.731 6.794 -0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.079 8.869 -1.879 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.764 10.318 -1.137 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.594 8.638 0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.755 10.186 0.023 1.00 0.00 H new ATOM 224 N ILE A 13 3.162 2.358 1.490 1.00 0.00 N ATOM 225 CA ILE A 13 3.794 1.908 2.739 1.00 0.00 C ATOM 226 C ILE A 13 4.462 0.548 2.513 1.00 0.00 C ATOM 227 O ILE A 13 5.606 0.306 2.935 1.00 0.00 O ATOM 228 CB ILE A 13 2.755 1.806 3.901 1.00 0.00 C ATOM 229 CG1 ILE A 13 2.120 3.181 4.203 1.00 0.00 C ATOM 230 CG2 ILE A 13 3.382 1.217 5.165 1.00 0.00 C ATOM 231 CD1 ILE A 13 3.108 4.252 4.648 1.00 0.00 C ATOM 0 H ILE A 13 2.156 2.513 1.562 1.00 0.00 H new ATOM 0 HA ILE A 13 4.544 2.645 3.027 1.00 0.00 H new ATOM 0 HB ILE A 13 1.967 1.129 3.571 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.602 3.531 3.310 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.366 3.055 4.980 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.630 1.161 5.952 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.759 0.217 4.952 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.204 1.853 5.493 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.574 5.183 4.838 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.609 3.928 5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.849 4.412 3.865 1.00 0.00 H new ATOM 243 N LEU A 14 3.772 -0.300 1.781 1.00 0.00 N ATOM 244 CA LEU A 14 4.281 -1.599 1.452 1.00 0.00 C ATOM 245 C LEU A 14 5.494 -1.491 0.534 1.00 0.00 C ATOM 246 O LEU A 14 6.378 -2.295 0.628 1.00 0.00 O ATOM 247 CB LEU A 14 3.194 -2.468 0.807 1.00 0.00 C ATOM 248 CG LEU A 14 3.586 -3.902 0.432 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.986 -4.702 1.660 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.447 -4.584 -0.292 1.00 0.00 C ATOM 0 H LEU A 14 2.846 -0.102 1.402 1.00 0.00 H new ATOM 0 HA LEU A 14 4.595 -2.079 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.347 -2.516 1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.847 -1.964 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 14 4.449 -3.853 -0.232 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.259 -5.714 1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.838 -4.224 2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.149 -4.742 2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.739 -5.601 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.570 -4.612 0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.210 -4.031 -1.201 1.00 0.00 H new ATOM 262 N ALA A 15 5.566 -0.436 -0.290 1.00 0.00 N ATOM 263 CA ALA A 15 6.655 -0.280 -1.260 1.00 0.00 C ATOM 264 C ALA A 15 7.935 0.105 -0.577 1.00 0.00 C ATOM 265 O ALA A 15 9.007 0.041 -1.169 1.00 0.00 O ATOM 266 CB ALA A 15 6.313 0.735 -2.342 1.00 0.00 C ATOM 0 H ALA A 15 4.882 0.321 -0.303 1.00 0.00 H new ATOM 0 HA ALA A 15 6.791 -1.249 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.147 0.819 -3.039 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.423 0.408 -2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.124 1.706 -1.884 1.00 0.00 H new ATOM 272 N LYS A 16 7.824 0.544 0.656 1.00 0.00 N ATOM 273 CA LYS A 16 8.983 0.878 1.436 1.00 0.00 C ATOM 274 C LYS A 16 9.759 -0.402 1.733 1.00 0.00 C ATOM 275 O LYS A 16 10.991 -0.447 1.621 1.00 0.00 O ATOM 276 CB LYS A 16 8.575 1.595 2.733 1.00 0.00 C ATOM 277 CG LYS A 16 7.700 2.838 2.512 1.00 0.00 C ATOM 278 CD LYS A 16 8.374 3.882 1.618 1.00 0.00 C ATOM 279 CE LYS A 16 9.607 4.490 2.271 1.00 0.00 C ATOM 280 NZ LYS A 16 9.266 5.248 3.487 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.935 0.677 1.138 1.00 0.00 H new ATOM 0 HA LYS A 16 9.621 1.562 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.037 0.893 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.476 1.889 3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.754 2.536 2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.465 3.288 3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.657 3.420 0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.661 4.673 1.385 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.313 3.698 2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.107 5.149 1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.082 5.823 3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.456 5.870 3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.019 4.587 4.251 1.00 0.00 H new ATOM 294 N ILE A 17 9.038 -1.445 2.099 1.00 0.00 N ATOM 295 CA ILE A 17 9.663 -2.736 2.349 1.00 0.00 C ATOM 296 C ILE A 17 9.656 -3.653 1.107 1.00 0.00 C ATOM 297 O ILE A 17 10.687 -4.190 0.721 1.00 0.00 O ATOM 298 CB ILE A 17 9.087 -3.472 3.595 1.00 0.00 C ATOM 299 CG1 ILE A 17 7.556 -3.623 3.510 1.00 0.00 C ATOM 300 CG2 ILE A 17 9.497 -2.745 4.873 1.00 0.00 C ATOM 301 CD1 ILE A 17 6.949 -4.406 4.655 1.00 0.00 C ATOM 0 H ILE A 17 8.027 -1.428 2.230 1.00 0.00 H new ATOM 0 HA ILE A 17 10.703 -2.503 2.577 1.00 0.00 H new ATOM 0 HB ILE A 17 9.507 -4.478 3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.105 -2.631 3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.301 -4.116 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 17 9.088 -3.269 5.737 1.00 0.00 H new ATOM 0 HG22 ILE A 17 10.584 -2.720 4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 17 9.112 -1.726 4.851 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.869 -4.467 4.522 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.370 -5.411 4.672 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.170 -3.904 5.597 1.00 0.00 H new ATOM 313 N PHE A 18 8.520 -3.774 0.469 1.00 0.00 N ATOM 314 CA PHE A 18 8.339 -4.658 -0.660 1.00 0.00 C ATOM 315 C PHE A 18 8.048 -3.843 -1.918 1.00 0.00 C ATOM 316 O PHE A 18 6.927 -3.332 -2.111 1.00 0.00 O ATOM 317 CB PHE A 18 7.197 -5.649 -0.375 1.00 0.00 C ATOM 318 CG PHE A 18 6.975 -6.678 -1.451 1.00 0.00 C ATOM 319 CD1 PHE A 18 7.809 -7.772 -1.555 1.00 0.00 C ATOM 320 CD2 PHE A 18 5.928 -6.554 -2.347 1.00 0.00 C ATOM 321 CE1 PHE A 18 7.610 -8.723 -2.531 1.00 0.00 C ATOM 322 CE2 PHE A 18 5.723 -7.502 -3.327 1.00 0.00 C ATOM 323 CZ PHE A 18 6.566 -8.587 -3.419 1.00 0.00 C ATOM 0 H PHE A 18 7.680 -3.254 0.721 1.00 0.00 H new ATOM 0 HA PHE A 18 9.255 -5.227 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.406 -6.163 0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.274 -5.087 -0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 18 8.629 -7.884 -0.861 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.264 -5.705 -2.278 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.271 -9.574 -2.600 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.903 -7.394 -4.021 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.409 -9.330 -4.187 1.00 0.00 H new ATOM 333 N LYS A 19 9.046 -3.709 -2.748 1.00 0.00 N ATOM 334 CA LYS A 19 8.949 -2.931 -3.949 1.00 0.00 C ATOM 335 C LYS A 19 8.213 -3.700 -5.011 1.00 0.00 C ATOM 336 O LYS A 19 7.065 -3.339 -5.310 1.00 0.00 O ATOM 337 CB LYS A 19 10.330 -2.476 -4.449 1.00 0.00 C ATOM 338 CG LYS A 19 11.025 -1.415 -3.575 1.00 0.00 C ATOM 339 CD LYS A 19 11.400 -1.904 -2.174 1.00 0.00 C ATOM 340 CE LYS A 19 12.495 -2.951 -2.217 1.00 0.00 C ATOM 341 NZ LYS A 19 12.823 -3.473 -0.872 1.00 0.00 N1+ ATOM 342 OXT LYS A 19 8.749 -4.705 -5.510 1.00 0.00 O ATOM 0 H LYS A 19 9.959 -4.142 -2.606 1.00 0.00 H new ATOM 0 HA LYS A 19 8.382 -2.029 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.979 -3.349 -4.519 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.221 -2.078 -5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.928 -1.077 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.368 -0.550 -3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.729 -1.058 -1.570 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.518 -2.320 -1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.182 -3.775 -2.858 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.390 -2.520 -2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.540 -4.222 -0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.195 -2.702 -0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.965 -3.863 -0.432 1.00 0.00 H new TER 356 LYS A 19