USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 173 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+ 145:sc= -0.185 (180deg=-1.52!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -149:sc= -0.1 (180deg=-0.376) USER MOD Single : A 8 GLN :FLIP amide:sc= -0.472 F(o=-2.7,f=-0.47) USER MOD Single : A 9 ASN : amide:sc= -0.305 K(o=-0.3,f=-3.5!) USER MOD Single : A 12 MET CE :methyl -131:sc= -5.35! (180deg=-12.3!) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= -0.0157 (180deg=-0.0306) USER MOD Single : A 15 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.477) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.921 9.158 1.986 1.00 15.00 N ATOM 2 CA ARG A 1 -6.399 8.648 0.666 1.00 15.00 C ATOM 3 C ARG A 1 -6.416 7.118 0.665 1.00 15.00 C ATOM 4 O ARG A 1 -6.345 6.488 1.703 1.00 15.00 O ATOM 5 CB ARG A 1 -5.394 9.178 -0.360 1.00 15.00 C ATOM 6 CG ARG A 1 -3.984 8.701 -0.001 1.00 15.00 C ATOM 7 CD ARG A 1 -2.977 9.288 -0.991 1.00 15.00 C ATOM 8 NE ARG A 1 -2.701 10.663 -0.488 1.00 15.00 N ATOM 9 CZ ARG A 1 -1.479 11.018 -0.199 1.00 15.00 C ATOM 10 NH1 ARG A 1 -0.747 10.268 0.578 1.00 15.00 N ATOM 11 NH2 ARG A 1 -0.988 12.125 -0.688 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.366 10.026 1.843 1.00 15.00 H new ATOM 0 H2 ARG A 1 -6.738 9.367 2.594 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.326 8.437 2.442 1.00 15.00 H new ATOM 0 HA ARG A 1 -7.414 8.976 0.442 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -5.662 8.831 -1.358 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -5.424 10.267 -0.383 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -3.733 9.008 1.014 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -3.940 7.612 -0.025 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -2.066 8.691 -1.028 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -3.384 9.312 -2.002 1.00 15.00 H new ATOM 0 HE ARG A 1 -3.467 11.326 -0.370 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -1.130 9.403 0.960 1.00 15.00 H new ATOM 0 HH12 ARG A 1 0.208 10.546 0.803 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -1.560 12.712 -1.296 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -0.033 12.403 -0.462 1.00 15.00 H new ATOM 27 N GLN A 2 -6.513 6.517 -0.491 1.00 15.00 N ATOM 28 CA GLN A 2 -6.541 5.037 -0.562 1.00 15.00 C ATOM 29 C GLN A 2 -5.721 4.534 -1.743 1.00 15.00 C ATOM 30 O GLN A 2 -5.037 3.547 -1.642 1.00 15.00 O ATOM 31 CB GLN A 2 -7.996 4.678 -0.757 1.00 15.00 C ATOM 32 CG GLN A 2 -8.717 4.692 0.589 1.00 15.00 C ATOM 33 CD GLN A 2 -10.086 4.025 0.443 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.401 3.094 1.157 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.919 4.464 -0.460 1.00 15.00 N ATOM 0 H GLN A 2 -6.574 6.994 -1.390 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.116 4.586 0.335 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.466 5.386 -1.439 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.079 3.692 -1.214 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.123 4.167 1.337 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.836 5.717 0.939 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.655 5.246 -1.060 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.834 4.026 -0.566 1.00 15.00 H new ATOM 44 N ILE A 3 -5.784 5.191 -2.869 1.00 15.00 N ATOM 45 CA ILE A 3 -4.992 4.724 -4.041 1.00 15.00 C ATOM 46 C ILE A 3 -3.638 4.192 -3.576 1.00 15.00 C ATOM 47 O ILE A 3 -3.173 3.161 -4.023 1.00 15.00 O ATOM 48 CB ILE A 3 -4.809 5.931 -4.950 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.732 7.204 -4.116 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.992 6.024 -5.915 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.635 8.108 -4.666 1.00 15.00 C ATOM 0 H ILE A 3 -6.347 6.027 -3.027 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.499 3.915 -4.568 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.883 5.818 -5.514 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.690 7.723 -4.137 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.526 6.957 -3.075 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.863 6.888 -6.567 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.041 5.118 -6.519 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.916 6.133 -5.348 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.580 9.018 -4.069 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.678 7.587 -4.622 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.861 8.366 -5.701 1.00 15.00 H new ATOM 63 N LYS A 4 -3.021 4.878 -2.654 1.00 15.00 N ATOM 64 CA LYS A 4 -1.720 4.410 -2.125 1.00 15.00 C ATOM 65 C LYS A 4 -1.934 3.131 -1.340 1.00 15.00 C ATOM 66 O LYS A 4 -1.111 2.249 -1.352 1.00 15.00 O ATOM 67 CB LYS A 4 -1.233 5.529 -1.207 1.00 15.00 C ATOM 68 CG LYS A 4 -0.444 6.535 -2.024 1.00 15.00 C ATOM 69 CD LYS A 4 -1.375 7.188 -3.026 1.00 15.00 C ATOM 70 CE LYS A 4 -0.721 8.453 -3.589 1.00 15.00 C ATOM 71 NZ LYS A 4 -0.176 8.048 -4.915 1.00 15.00 N ATOM 0 H LYS A 4 -3.368 5.746 -2.246 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.996 4.198 -2.912 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.081 6.017 -0.727 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.610 5.119 -0.412 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.003 7.289 -1.371 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.379 6.040 -2.540 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.600 6.493 -3.835 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.322 7.438 -2.548 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.446 9.261 -3.690 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.069 8.815 -2.931 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.677 8.605 -5.125 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.067 7.037 -4.896 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.891 8.219 -5.651 1.00 15.00 H new ATOM 85 N ILE A 5 -3.047 3.009 -0.681 1.00 15.00 N ATOM 86 CA ILE A 5 -3.331 1.770 0.082 1.00 15.00 C ATOM 87 C ILE A 5 -3.116 0.595 -0.855 1.00 15.00 C ATOM 88 O ILE A 5 -2.691 -0.473 -0.464 1.00 15.00 O ATOM 89 CB ILE A 5 -4.796 1.898 0.475 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.927 2.868 1.652 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.347 0.530 0.891 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.812 3.926 1.637 1.00 15.00 C ATOM 0 H ILE A 5 -3.777 3.720 -0.638 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.700 1.624 0.958 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.361 2.273 -0.379 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.898 3.361 1.612 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.890 2.312 2.589 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.396 0.630 1.171 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.259 -0.167 0.057 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.779 0.152 1.741 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.936 4.598 2.486 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.842 3.433 1.703 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.866 4.498 0.711 1.00 15.00 H new ATOM 104 N PHE A 6 -3.382 0.823 -2.109 1.00 15.00 N ATOM 105 CA PHE A 6 -3.168 -0.249 -3.121 1.00 15.00 C ATOM 106 C PHE A 6 -1.663 -0.422 -3.317 1.00 15.00 C ATOM 107 O PHE A 6 -1.160 -1.516 -3.471 1.00 15.00 O ATOM 108 CB PHE A 6 -3.836 0.259 -4.401 1.00 15.00 C ATOM 109 CG PHE A 6 -4.707 -0.828 -4.983 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.785 -1.331 -4.245 1.00 15.00 C ATOM 111 CD2 PHE A 6 -4.435 -1.333 -6.261 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.593 -2.340 -4.786 1.00 15.00 C ATOM 113 CE2 PHE A 6 -5.243 -2.342 -6.800 1.00 15.00 C ATOM 114 CZ PHE A 6 -6.321 -2.845 -6.063 1.00 15.00 C ATOM 0 H PHE A 6 -3.738 1.705 -2.478 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.584 -1.213 -2.828 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.436 1.143 -4.184 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.078 0.558 -5.125 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.994 -0.942 -3.259 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -3.603 -0.945 -6.830 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.425 -2.728 -4.218 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -5.034 -2.732 -7.785 1.00 15.00 H new ATOM 0 HZ PHE A 6 -6.943 -3.623 -6.480 1.00 15.00 H new ATOM 124 N PHE A 7 -0.945 0.669 -3.280 1.00 15.00 N ATOM 125 CA PHE A 7 0.536 0.613 -3.426 1.00 15.00 C ATOM 126 C PHE A 7 1.160 0.382 -2.053 1.00 15.00 C ATOM 127 O PHE A 7 2.010 -0.466 -1.883 1.00 15.00 O ATOM 128 CB PHE A 7 0.929 1.987 -3.972 1.00 15.00 C ATOM 129 CG PHE A 7 1.805 1.820 -5.191 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.979 1.061 -5.110 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.443 2.425 -6.400 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.791 0.907 -6.241 1.00 15.00 C ATOM 133 CE2 PHE A 7 2.255 2.270 -7.530 1.00 15.00 C ATOM 134 CZ PHE A 7 3.429 1.511 -7.451 1.00 15.00 C ATOM 0 H PHE A 7 -1.327 1.606 -3.153 1.00 15.00 H new ATOM 0 HA PHE A 7 0.872 -0.190 -4.082 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.035 2.556 -4.230 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.459 2.555 -3.207 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.258 0.595 -4.177 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.538 3.011 -6.461 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.697 0.322 -6.180 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.976 2.736 -8.463 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.055 1.392 -8.323 1.00 15.00 H new ATOM 144 N GLN A 8 0.721 1.120 -1.068 1.00 15.00 N ATOM 145 CA GLN A 8 1.250 0.934 0.309 1.00 15.00 C ATOM 146 C GLN A 8 1.137 -0.537 0.678 1.00 15.00 C ATOM 147 O GLN A 8 1.991 -1.096 1.329 1.00 15.00 O ATOM 148 CB GLN A 8 0.347 1.785 1.201 1.00 15.00 C ATOM 149 CG GLN A 8 0.562 3.260 0.867 1.00 15.00 C ATOM 150 CD GLN A 8 0.169 4.121 2.069 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.934 4.818 2.028 1.00 15.00 O flip ATOM 152 NE2 GLN A 8 0.872 4.159 3.059 1.00 15.00 N flip ATOM 0 H GLN A 8 0.013 1.848 -1.162 1.00 15.00 H new ATOM 0 HA GLN A 8 2.295 1.226 0.411 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.697 1.513 1.048 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.574 1.600 2.251 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.606 3.436 0.607 1.00 15.00 H new ATOM 0 HG3 GLN A 8 -0.034 3.537 -0.002 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.734 3.615 3.093 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.600 4.735 3.856 1.00 15.00 H new ATOM 161 N ASN A 9 0.105 -1.179 0.210 1.00 15.00 N ATOM 162 CA ASN A 9 -0.059 -2.631 0.479 1.00 15.00 C ATOM 163 C ASN A 9 1.118 -3.391 -0.136 1.00 15.00 C ATOM 164 O ASN A 9 1.285 -4.577 0.065 1.00 15.00 O ATOM 165 CB ASN A 9 -1.355 -3.018 -0.227 1.00 15.00 C ATOM 166 CG ASN A 9 -1.636 -4.507 -0.010 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.164 -5.093 0.944 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.391 -5.147 -0.860 1.00 15.00 N ATOM 0 H ASN A 9 -0.635 -0.757 -0.350 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.090 -2.862 1.544 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.182 -2.422 0.158 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.278 -2.804 -1.293 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.585 -6.139 -0.724 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.787 -4.655 -1.661 1.00 15.00 H new ATOM 175 N ARG A 10 1.923 -2.703 -0.902 1.00 15.00 N ATOM 176 CA ARG A 10 3.083 -3.353 -1.563 1.00 15.00 C ATOM 177 C ARG A 10 4.352 -2.526 -1.346 1.00 15.00 C ATOM 178 O ARG A 10 5.386 -2.811 -1.919 1.00 15.00 O ATOM 179 CB ARG A 10 2.734 -3.364 -3.045 1.00 15.00 C ATOM 180 CG ARG A 10 1.318 -3.896 -3.237 1.00 15.00 C ATOM 181 CD ARG A 10 1.275 -5.392 -2.894 1.00 15.00 C ATOM 182 NE ARG A 10 1.490 -6.118 -4.175 1.00 15.00 N ATOM 183 CZ ARG A 10 2.355 -5.684 -5.057 1.00 15.00 C ATOM 184 NH1 ARG A 10 3.627 -5.931 -4.899 1.00 15.00 N ATOM 185 NH2 ARG A 10 1.945 -5.005 -6.092 1.00 15.00 N ATOM 0 H ARG A 10 1.821 -1.707 -1.097 1.00 15.00 H new ATOM 0 HA ARG A 10 3.269 -4.351 -1.166 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.813 -2.357 -3.454 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.443 -3.986 -3.591 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.624 -3.347 -2.601 1.00 15.00 H new ATOM 0 HG3 ARG A 10 0.997 -3.740 -4.267 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.047 -5.647 -2.168 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.317 -5.662 -2.450 1.00 15.00 H new ATOM 0 HE ARG A 10 0.956 -6.965 -4.369 1.00 15.00 H new ATOM 0 HH11 ARG A 10 3.947 -6.462 -4.089 1.00 15.00 H new ATOM 0 HH12 ARG A 10 4.301 -5.593 -5.586 1.00 15.00 H new ATOM 0 HH21 ARG A 10 0.951 -4.812 -6.214 1.00 15.00 H new ATOM 0 HH22 ARG A 10 2.618 -4.667 -6.779 1.00 15.00 H new ATOM 199 N ARG A 11 4.287 -1.488 -0.546 1.00 15.00 N ATOM 200 CA ARG A 11 5.485 -0.652 -0.332 1.00 15.00 C ATOM 201 C ARG A 11 5.863 -0.686 1.139 1.00 15.00 C ATOM 202 O ARG A 11 7.019 -0.732 1.495 1.00 15.00 O ATOM 203 CB ARG A 11 5.043 0.746 -0.804 1.00 15.00 C ATOM 204 CG ARG A 11 4.603 1.630 0.352 1.00 15.00 C ATOM 205 CD ARG A 11 5.722 2.603 0.725 1.00 15.00 C ATOM 206 NE ARG A 11 6.960 1.792 0.840 1.00 15.00 N ATOM 207 CZ ARG A 11 7.758 1.952 1.860 1.00 15.00 C ATOM 208 NH1 ARG A 11 7.322 1.734 3.069 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.992 2.331 1.670 1.00 15.00 N ATOM 0 H ARG A 11 3.453 -1.193 -0.038 1.00 15.00 H new ATOM 0 HA ARG A 11 6.372 -0.985 -0.872 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.866 1.226 -1.333 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.223 0.645 -1.515 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.706 2.184 0.075 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.344 1.014 1.213 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.833 3.377 -0.035 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.500 3.109 1.665 1.00 15.00 H new ATOM 0 HE ARG A 11 7.188 1.107 0.119 1.00 15.00 H new ATOM 0 HH11 ARG A 11 6.357 1.438 3.218 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.946 1.859 3.866 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.333 2.502 0.724 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.616 2.456 2.467 1.00 15.00 H new ATOM 223 N MET A 12 4.884 -0.693 1.987 1.00 15.00 N ATOM 224 CA MET A 12 5.169 -0.757 3.447 1.00 15.00 C ATOM 225 C MET A 12 4.917 -2.183 3.908 1.00 15.00 C ATOM 226 O MET A 12 5.627 -2.712 4.739 1.00 15.00 O ATOM 227 CB MET A 12 4.240 0.243 4.137 1.00 15.00 C ATOM 228 CG MET A 12 2.917 0.327 3.401 1.00 15.00 C ATOM 229 SD MET A 12 1.623 0.954 4.508 1.00 15.00 S ATOM 230 CE MET A 12 1.854 -0.215 5.873 1.00 15.00 C ATOM 0 H MET A 12 3.896 -0.657 1.737 1.00 15.00 H new ATOM 0 HA MET A 12 6.200 -0.499 3.689 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.071 -0.061 5.170 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.710 1.226 4.167 1.00 15.00 H new ATOM 0 HG2 MET A 12 3.015 0.983 2.536 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.639 -0.657 3.025 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.889 -0.632 6.162 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.517 -1.020 5.555 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.295 0.303 6.725 1.00 15.00 H new ATOM 240 N LYS A 13 3.955 -2.840 3.312 1.00 15.00 N ATOM 241 CA LYS A 13 3.719 -4.262 3.653 1.00 15.00 C ATOM 242 C LYS A 13 4.880 -5.053 3.056 1.00 15.00 C ATOM 243 O LYS A 13 5.138 -6.191 3.398 1.00 15.00 O ATOM 244 CB LYS A 13 2.416 -4.651 2.963 1.00 15.00 C ATOM 245 CG LYS A 13 1.340 -3.572 3.131 1.00 15.00 C ATOM 246 CD LYS A 13 1.338 -2.964 4.538 1.00 15.00 C ATOM 247 CE LYS A 13 0.501 -3.840 5.474 1.00 15.00 C ATOM 248 NZ LYS A 13 1.331 -3.995 6.701 1.00 15.00 N ATOM 0 H LYS A 13 3.329 -2.450 2.608 1.00 15.00 H new ATOM 0 HA LYS A 13 3.654 -4.448 4.725 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.602 -4.817 1.902 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.054 -5.593 3.374 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.503 -2.783 2.397 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.361 -4.003 2.923 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.359 -2.885 4.913 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.931 -1.953 4.508 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.457 -3.372 5.702 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.283 -4.807 5.020 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.773 -4.467 7.440 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.171 -4.568 6.482 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.630 -3.058 7.039 1.00 15.00 H new ATOM 262 N PHE A 14 5.588 -4.414 2.161 1.00 15.00 N ATOM 263 CA PHE A 14 6.758 -5.031 1.500 1.00 15.00 C ATOM 264 C PHE A 14 7.909 -5.098 2.498 1.00 15.00 C ATOM 265 O PHE A 14 8.866 -5.826 2.316 1.00 15.00 O ATOM 266 CB PHE A 14 7.079 -4.065 0.353 1.00 15.00 C ATOM 267 CG PHE A 14 7.211 -4.833 -0.940 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.165 -5.655 -1.376 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.378 -4.721 -1.705 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.287 -6.366 -2.576 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.500 -5.431 -2.905 1.00 15.00 C ATOM 272 CZ PHE A 14 7.454 -6.254 -3.340 1.00 15.00 C ATOM 0 H PHE A 14 5.390 -3.461 1.857 1.00 15.00 H new ATOM 0 HA PHE A 14 6.583 -6.046 1.142 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.291 -3.317 0.264 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.004 -3.529 0.565 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.264 -5.741 -0.787 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.185 -4.086 -1.369 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.480 -7.001 -2.912 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.400 -5.344 -3.495 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.548 -6.803 -4.266 1.00 15.00 H new ATOM 282 N LYS A 15 7.813 -4.342 3.559 1.00 15.00 N ATOM 283 CA LYS A 15 8.886 -4.354 4.585 1.00 15.00 C ATOM 284 C LYS A 15 8.269 -4.271 5.980 1.00 15.00 C ATOM 285 O LYS A 15 8.955 -4.087 6.968 1.00 15.00 O ATOM 286 CB LYS A 15 9.735 -3.114 4.302 1.00 15.00 C ATOM 287 CG LYS A 15 8.838 -1.880 4.153 1.00 15.00 C ATOM 288 CD LYS A 15 9.226 -1.116 2.887 1.00 15.00 C ATOM 289 CE LYS A 15 10.700 -0.705 2.955 1.00 15.00 C ATOM 290 NZ LYS A 15 11.038 -0.255 1.576 1.00 15.00 N ATOM 0 H LYS A 15 7.033 -3.715 3.757 1.00 15.00 H new ATOM 0 HA LYS A 15 9.482 -5.266 4.546 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.447 -2.959 5.113 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.316 -3.262 3.392 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.792 -2.182 4.102 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.941 -1.235 5.026 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.054 -1.739 2.009 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.598 -0.232 2.779 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.854 0.094 3.680 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.329 -1.540 3.263 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.790 0.462 1.619 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.366 -1.068 1.016 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.194 0.155 1.128 1.00 15.00 H new ATOM 304 N LYS A 16 6.974 -4.394 6.060 1.00 15.00 N ATOM 305 CA LYS A 16 6.285 -4.312 7.363 1.00 15.00 C ATOM 306 C LYS A 16 6.836 -5.356 8.338 1.00 15.00 C ATOM 307 O LYS A 16 7.604 -6.199 7.902 1.00 15.00 O ATOM 308 CB LYS A 16 4.812 -4.551 7.022 1.00 15.00 C ATOM 309 CG LYS A 16 4.631 -5.927 6.376 1.00 15.00 C ATOM 310 CD LYS A 16 4.849 -7.012 7.422 1.00 15.00 C ATOM 311 CE LYS A 16 3.767 -8.086 7.292 1.00 15.00 C ATOM 312 NZ LYS A 16 4.023 -9.028 8.417 1.00 15.00 N ATOM 313 OXT LYS A 16 6.480 -5.296 9.503 1.00 15.00 O ATOM 0 H LYS A 16 6.360 -4.550 5.261 1.00 15.00 H new ATOM 0 HA LYS A 16 6.430 -3.355 7.865 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.207 -4.484 7.926 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.458 -3.774 6.344 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.631 -6.012 5.951 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.338 -6.051 5.555 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.835 -7.459 7.295 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.823 -6.577 8.421 1.00 15.00 H new ATOM 0 HE2 LYS A 16 2.770 -7.652 7.360 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.829 -8.594 6.330 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.320 -9.794 8.395 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 4.977 -9.431 8.322 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 3.951 -8.518 9.320 1.00 15.00 H new TER 327 LYS A 16