USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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+ -126:sc= 0.0344 (180deg=-0.332) USER MOD Single : A 2 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.12) USER MOD Single : A 4 LYS NZ :NH3+ 146:sc= 0 (180deg=-1.19) USER MOD Single : A 8 GLN : amide:sc= -3.55! C(o=-3.6!,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= -0.161 (180deg=-1.06) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.25 (180deg=-3.44!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.0655 (180deg=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.106 15.813 -2.919 1.00 0.00 N ATOM 2 CA ARG A 1 3.619 14.894 -3.990 1.00 0.00 C ATOM 3 C ARG A 1 2.979 13.652 -3.379 1.00 0.00 C ATOM 4 O ARG A 1 2.588 13.643 -2.228 1.00 0.00 O ATOM 5 CB ARG A 1 4.860 14.540 -4.813 1.00 0.00 C ATOM 6 CG ARG A 1 5.698 13.500 -4.073 1.00 0.00 C ATOM 7 CD ARG A 1 7.118 13.508 -4.629 1.00 0.00 C ATOM 8 NE ARG A 1 7.702 14.798 -4.170 1.00 0.00 N ATOM 9 CZ ARG A 1 8.992 14.988 -4.229 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.661 14.606 -5.281 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.613 15.561 -3.233 1.00 0.00 N ATOM 0 H1 ARG A 1 3.703 16.761 -3.065 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.811 15.451 -1.990 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.144 15.869 -2.955 1.00 0.00 H new ATOM 0 HA ARG A 1 2.851 15.355 -4.611 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.562 14.153 -5.787 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.454 15.436 -4.994 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.712 13.720 -3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.256 12.511 -4.189 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.693 12.660 -4.257 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.117 13.440 -5.717 1.00 0.00 H new ATOM 0 HE ARG A 1 7.094 15.533 -3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.176 14.158 -6.059 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.669 14.755 -5.326 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.090 15.860 -2.410 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.621 15.710 -3.278 1.00 0.00 H new ATOM 27 N GLN A 2 2.827 12.621 -4.159 1.00 0.00 N ATOM 28 CA GLN A 2 2.169 11.400 -3.652 1.00 0.00 C ATOM 29 C GLN A 2 2.985 10.150 -3.961 1.00 0.00 C ATOM 30 O GLN A 2 4.177 10.197 -4.186 1.00 0.00 O ATOM 31 CB GLN A 2 0.853 11.376 -4.417 1.00 0.00 C ATOM 32 CG GLN A 2 0.065 12.645 -4.104 1.00 0.00 C ATOM 33 CD GLN A 2 -0.473 12.562 -2.682 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.217 13.426 -1.866 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.215 11.546 -2.350 1.00 0.00 N ATOM 0 H GLN A 2 3.134 12.577 -5.131 1.00 0.00 H new ATOM 0 HA GLN A 2 2.049 11.409 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.043 11.307 -5.488 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.273 10.496 -4.139 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.705 13.521 -4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.757 12.761 -4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.427 10.823 -3.038 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.584 11.472 -1.402 1.00 0.00 H new ATOM 44 N ILE A 3 2.324 9.035 -3.935 1.00 0.00 N ATOM 45 CA ILE A 3 2.971 7.724 -4.181 1.00 0.00 C ATOM 46 C ILE A 3 3.920 7.371 -3.020 1.00 0.00 C ATOM 47 O ILE A 3 4.974 6.800 -3.206 1.00 0.00 O ATOM 48 CB ILE A 3 3.707 7.797 -5.527 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.708 7.516 -6.654 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.795 6.718 -5.589 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.424 8.311 -6.433 1.00 0.00 C ATOM 0 H ILE A 3 1.323 8.976 -3.746 1.00 0.00 H new ATOM 0 HA ILE A 3 2.226 6.930 -4.230 1.00 0.00 H new ATOM 0 HB ILE A 3 4.153 8.786 -5.633 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.148 7.783 -7.615 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.482 6.450 -6.692 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.312 6.777 -6.547 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.509 6.875 -4.781 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.338 5.734 -5.483 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.723 8.102 -7.241 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.977 8.023 -5.481 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.654 9.376 -6.419 1.00 0.00 H new ATOM 63 N LYS A 4 3.528 7.657 -1.810 1.00 0.00 N ATOM 64 CA LYS A 4 4.395 7.270 -0.655 1.00 0.00 C ATOM 65 C LYS A 4 3.625 6.260 0.174 1.00 0.00 C ATOM 66 O LYS A 4 4.113 5.208 0.535 1.00 0.00 O ATOM 67 CB LYS A 4 4.688 8.525 0.182 1.00 0.00 C ATOM 68 CG LYS A 4 3.928 9.722 -0.354 1.00 0.00 C ATOM 69 CD LYS A 4 4.691 10.258 -1.553 1.00 0.00 C ATOM 70 CE LYS A 4 5.948 10.950 -1.043 1.00 0.00 C ATOM 71 NZ LYS A 4 6.873 10.994 -2.209 1.00 0.00 N ATOM 0 H LYS A 4 2.659 8.134 -1.569 1.00 0.00 H new ATOM 0 HA LYS A 4 5.338 6.839 -0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.409 8.348 1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.758 8.733 0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.917 9.435 -0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.835 10.490 0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.952 9.446 -2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.073 10.958 -2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.725 11.953 -0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.389 10.401 -0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.438 11.866 -2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.506 10.170 -2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.321 10.977 -3.091 1.00 0.00 H new ATOM 85 N ILE A 5 2.399 6.587 0.449 1.00 0.00 N ATOM 86 CA ILE A 5 1.526 5.686 1.227 1.00 0.00 C ATOM 87 C ILE A 5 0.277 5.345 0.409 1.00 0.00 C ATOM 88 O ILE A 5 -0.478 4.461 0.748 1.00 0.00 O ATOM 89 CB ILE A 5 1.162 6.482 2.478 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.459 7.786 2.081 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.431 6.808 3.268 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.969 7.477 1.628 1.00 0.00 C ATOM 0 H ILE A 5 1.959 7.461 0.159 1.00 0.00 H new ATOM 0 HA ILE A 5 2.007 4.741 1.478 1.00 0.00 H new ATOM 0 HB ILE A 5 0.491 5.886 3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.443 8.475 2.926 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.008 8.278 1.278 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.168 7.376 4.160 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.926 5.882 3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.104 7.399 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.470 8.403 1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.941 6.804 0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.515 7.004 2.444 1.00 0.00 H new ATOM 104 N TRP A 6 0.066 6.055 -0.662 1.00 0.00 N ATOM 105 CA TRP A 6 -1.100 5.843 -1.542 1.00 0.00 C ATOM 106 C TRP A 6 -1.409 4.362 -1.751 1.00 0.00 C ATOM 107 O TRP A 6 -2.027 3.722 -0.925 1.00 0.00 O ATOM 108 CB TRP A 6 -0.640 6.508 -2.847 1.00 0.00 C ATOM 109 CG TRP A 6 0.623 5.854 -3.360 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.777 5.622 -2.673 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.844 5.322 -4.686 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.689 5.023 -3.526 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.151 4.808 -4.776 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.028 5.256 -5.798 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.629 4.246 -5.952 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.491 4.684 -6.995 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.798 4.180 -7.070 1.00 0.00 C ATOM 0 H TRP A 6 0.686 6.804 -0.970 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.024 6.252 -1.135 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.427 6.431 -3.598 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.463 7.570 -2.678 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.951 5.865 -1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.642 4.772 -3.261 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.977 5.648 -5.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.637 3.863 -6.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.159 4.632 -7.856 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.159 3.743 -7.989 1.00 0.00 H new ATOM 128 N PHE A 7 -0.979 3.811 -2.846 1.00 0.00 N ATOM 129 CA PHE A 7 -1.221 2.389 -3.116 1.00 0.00 C ATOM 130 C PHE A 7 -0.660 1.553 -1.966 1.00 0.00 C ATOM 131 O PHE A 7 -0.951 0.390 -1.844 1.00 0.00 O ATOM 132 CB PHE A 7 -0.532 2.155 -4.464 1.00 0.00 C ATOM 133 CG PHE A 7 0.965 2.012 -4.342 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.656 2.512 -3.236 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.662 1.379 -5.373 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.040 2.376 -3.166 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.048 1.242 -5.304 1.00 0.00 C ATOM 138 CZ PHE A 7 3.739 1.741 -4.200 1.00 0.00 C ATOM 0 H PHE A 7 -0.461 4.303 -3.574 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.271 2.101 -3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.941 1.256 -4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.759 2.986 -5.131 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.119 3.002 -2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.125 0.994 -6.228 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.576 2.762 -2.311 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.584 0.751 -6.103 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.813 1.638 -4.143 1.00 0.00 H new ATOM 148 N GLN A 8 0.092 2.171 -1.081 1.00 0.00 N ATOM 149 CA GLN A 8 0.599 1.449 0.097 1.00 0.00 C ATOM 150 C GLN A 8 -0.611 1.228 0.987 1.00 0.00 C ATOM 151 O GLN A 8 -0.769 0.205 1.621 1.00 0.00 O ATOM 152 CB GLN A 8 1.612 2.397 0.735 1.00 0.00 C ATOM 153 CG GLN A 8 1.360 2.499 2.232 1.00 0.00 C ATOM 154 CD GLN A 8 1.626 1.156 2.910 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.706 0.609 2.803 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.675 0.600 3.610 1.00 0.00 N ATOM 0 H GLN A 8 0.369 3.151 -1.139 1.00 0.00 H new ATOM 0 HA GLN A 8 1.074 0.489 -0.105 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.624 2.037 0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.537 3.383 0.277 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.003 3.265 2.664 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.331 2.808 2.414 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.230 1.062 3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.837 -0.296 4.069 1.00 0.00 H new ATOM 165 N ASN A 9 -1.495 2.192 0.988 1.00 0.00 N ATOM 166 CA ASN A 9 -2.738 2.053 1.793 1.00 0.00 C ATOM 167 C ASN A 9 -3.664 1.078 1.087 1.00 0.00 C ATOM 168 O ASN A 9 -4.498 0.436 1.686 1.00 0.00 O ATOM 169 CB ASN A 9 -3.345 3.446 1.857 1.00 0.00 C ATOM 170 CG ASN A 9 -2.760 4.217 3.036 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.453 4.519 3.988 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.507 4.547 3.010 1.00 0.00 N ATOM 0 H ASN A 9 -1.408 3.065 0.467 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.558 1.670 2.797 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.147 3.981 0.928 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.428 3.375 1.960 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.099 5.062 3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.929 4.292 2.209 1.00 0.00 H new ATOM 179 N ARG A 10 -3.468 0.934 -0.179 1.00 0.00 N ATOM 180 CA ARG A 10 -4.247 -0.047 -0.968 1.00 0.00 C ATOM 181 C ARG A 10 -3.412 -1.330 -0.969 1.00 0.00 C ATOM 182 O ARG A 10 -3.879 -2.414 -1.257 1.00 0.00 O ATOM 183 CB ARG A 10 -4.354 0.612 -2.344 1.00 0.00 C ATOM 184 CG ARG A 10 -3.393 -0.035 -3.351 1.00 0.00 C ATOM 185 CD ARG A 10 -3.512 0.682 -4.695 1.00 0.00 C ATOM 186 NE ARG A 10 -4.778 0.171 -5.292 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.810 -1.013 -5.839 1.00 0.00 C ATOM 188 NH1 ARG A 10 -3.931 -1.336 -6.748 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.722 -1.874 -5.477 1.00 0.00 N ATOM 0 H ARG A 10 -2.785 1.466 -0.718 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.242 -0.301 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.377 0.529 -2.710 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.131 1.676 -2.258 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.369 0.025 -2.983 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.629 -1.093 -3.468 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.545 1.764 -4.564 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.657 0.465 -5.336 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.620 0.747 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.219 -0.663 -7.031 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.956 -2.262 -7.176 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.409 -1.621 -4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.748 -2.800 -5.904 1.00 0.00 H new ATOM 203 N ARG A 11 -2.168 -1.176 -0.595 1.00 0.00 N ATOM 204 CA ARG A 11 -1.229 -2.314 -0.492 1.00 0.00 C ATOM 205 C ARG A 11 -1.464 -2.988 0.835 1.00 0.00 C ATOM 206 O ARG A 11 -1.560 -4.192 0.930 1.00 0.00 O ATOM 207 CB ARG A 11 0.158 -1.670 -0.494 1.00 0.00 C ATOM 208 CG ARG A 11 1.113 -2.484 -1.358 1.00 0.00 C ATOM 209 CD ARG A 11 2.547 -2.063 -1.061 1.00 0.00 C ATOM 210 NE ARG A 11 2.705 -0.762 -1.766 1.00 0.00 N ATOM 211 CZ ARG A 11 3.898 -0.302 -2.023 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.550 -0.731 -3.069 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.440 0.586 -1.237 1.00 0.00 N ATOM 0 H ARG A 11 -1.759 -0.274 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.344 -3.047 -1.291 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.093 -0.650 -0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.540 -1.608 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.986 -3.548 -1.157 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.888 -2.329 -2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.716 -1.957 0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.261 -2.801 -1.425 1.00 0.00 H new ATOM 0 HE ARG A 11 1.881 -0.231 -2.048 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.126 -1.425 -3.685 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.483 -0.372 -3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.931 0.922 -0.420 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.373 0.945 -1.440 1.00 0.00 H new ATOM 227 N MET A 12 -1.576 -2.200 1.866 1.00 0.00 N ATOM 228 CA MET A 12 -1.830 -2.768 3.204 1.00 0.00 C ATOM 229 C MET A 12 -3.025 -3.718 3.103 1.00 0.00 C ATOM 230 O MET A 12 -3.133 -4.708 3.799 1.00 0.00 O ATOM 231 CB MET A 12 -2.137 -1.562 4.081 1.00 0.00 C ATOM 232 CG MET A 12 -3.506 -1.035 3.716 1.00 0.00 C ATOM 233 SD MET A 12 -3.858 0.473 4.652 1.00 0.00 S ATOM 234 CE MET A 12 -3.972 -0.296 6.286 1.00 0.00 C ATOM 0 H MET A 12 -1.501 -1.183 1.833 1.00 0.00 H new ATOM 0 HA MET A 12 -0.997 -3.340 3.612 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.108 -1.843 5.134 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.383 -0.788 3.937 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.552 -0.828 2.647 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.264 -1.790 3.928 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.596 0.319 6.935 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.414 -1.288 6.191 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.975 -0.383 6.718 1.00 0.00 H new ATOM 244 N LYS A 13 -3.906 -3.403 2.194 1.00 0.00 N ATOM 245 CA LYS A 13 -5.116 -4.243 1.948 1.00 0.00 C ATOM 246 C LYS A 13 -4.731 -5.462 1.111 1.00 0.00 C ATOM 247 O LYS A 13 -5.371 -5.767 0.123 1.00 0.00 O ATOM 248 CB LYS A 13 -6.040 -3.338 1.138 1.00 0.00 C ATOM 249 CG LYS A 13 -6.160 -2.002 1.846 1.00 0.00 C ATOM 250 CD LYS A 13 -6.526 -2.222 3.320 1.00 0.00 C ATOM 251 CE LYS A 13 -7.940 -2.779 3.419 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.781 -4.255 3.561 1.00 0.00 N ATOM 0 H LYS A 13 -3.837 -2.579 1.597 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.576 -4.603 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.644 -3.198 0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.022 -3.799 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.219 -1.457 1.774 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.921 -1.391 1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.820 -2.912 3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.456 -1.282 3.867 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.468 -2.358 4.274 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.522 -2.531 2.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.614 -4.649 4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.689 -4.686 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.929 -4.460 4.121 1.00 0.00 H new ATOM 266 N TRP A 14 -3.657 -6.119 1.449 1.00 0.00 N ATOM 267 CA TRP A 14 -3.206 -7.251 0.623 1.00 0.00 C ATOM 268 C TRP A 14 -3.297 -8.605 1.317 1.00 0.00 C ATOM 269 O TRP A 14 -3.940 -8.783 2.332 1.00 0.00 O ATOM 270 CB TRP A 14 -1.752 -6.922 0.363 1.00 0.00 C ATOM 271 CG TRP A 14 -1.591 -6.581 -1.036 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.955 -5.447 -1.621 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.035 -7.417 -2.017 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.614 -5.531 -2.971 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.034 -6.766 -3.254 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.530 -8.687 -1.907 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.521 -7.397 -4.388 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.017 -9.341 -3.016 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.007 -8.700 -4.269 1.00 0.00 C ATOM 0 H TRP A 14 -3.078 -5.914 2.263 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.831 -7.354 -0.264 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.435 -6.090 0.993 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.121 -7.773 0.618 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.431 -4.607 -1.137 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.768 -4.791 -3.656 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.532 -9.182 -0.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.519 -6.892 -5.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.375 -10.343 -2.919 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.394 -9.207 -5.135 1.00 0.00 H new ATOM 290 N LYS A 15 -2.627 -9.559 0.728 1.00 0.00 N ATOM 291 CA LYS A 15 -2.603 -10.943 1.257 1.00 0.00 C ATOM 292 C LYS A 15 -1.145 -11.407 1.389 1.00 0.00 C ATOM 293 O LYS A 15 -0.872 -12.578 1.567 1.00 0.00 O ATOM 294 CB LYS A 15 -3.333 -11.811 0.218 1.00 0.00 C ATOM 295 CG LYS A 15 -3.284 -11.162 -1.171 1.00 0.00 C ATOM 296 CD LYS A 15 -4.261 -9.980 -1.225 1.00 0.00 C ATOM 297 CE LYS A 15 -5.437 -10.320 -2.141 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.472 -9.225 -3.150 1.00 0.00 N ATOM 0 H LYS A 15 -2.081 -9.426 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.077 -11.013 2.236 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.875 -12.799 0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.370 -11.952 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.272 -10.820 -1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.543 -11.895 -1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.623 -9.750 -0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.749 -9.090 -1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.298 -11.291 -2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.371 -10.370 -1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.255 -9.390 -3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.612 -8.314 -2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.573 -9.206 -3.672 1.00 0.00 H new ATOM 312 N LYS A 16 -0.209 -10.492 1.283 1.00 0.00 N ATOM 313 CA LYS A 16 1.238 -10.861 1.380 1.00 0.00 C ATOM 314 C LYS A 16 1.488 -11.788 2.574 1.00 0.00 C ATOM 315 O LYS A 16 2.467 -12.514 2.542 1.00 0.00 O ATOM 316 CB LYS A 16 1.977 -9.538 1.575 1.00 0.00 C ATOM 317 CG LYS A 16 1.770 -8.628 0.354 1.00 0.00 C ATOM 318 CD LYS A 16 2.124 -9.361 -0.949 1.00 0.00 C ATOM 319 CE LYS A 16 3.532 -9.959 -0.847 1.00 0.00 C ATOM 320 NZ LYS A 16 4.433 -8.793 -0.627 1.00 0.00 N ATOM 321 OXT LYS A 16 0.694 -11.754 3.501 1.00 0.00 O ATOM 0 H LYS A 16 -0.388 -9.499 1.132 1.00 0.00 H new ATOM 0 HA LYS A 16 1.575 -11.396 0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.614 -9.040 2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.041 -9.726 1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.733 -8.294 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.388 -7.736 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.397 -10.151 -1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.073 -8.670 -1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.600 -10.670 -0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.799 -10.497 -1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.404 -9.049 -0.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.112 -7.992 -1.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.412 -8.523 0.377 1.00 0.00 H new