USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 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 Set 1.1: A 8 GLN : amide:sc= -1.99! C(o=-7.9!,f=-10!) USER MOD Set 1.2: A 12 MET CE :methyl -105:sc= -5.89! (180deg=-10.6!) USER MOD Single : A 1 ARG N :NH3+ 141:sc= -0.386 (180deg=-2.32!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.19) USER MOD Single : A 9 ASN : amide:sc= -0.0538 X(o=-0.054,f=-0.054) USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00779) 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 -3.660 8.919 0.879 1.00 15.00 N ATOM 2 CA ARG A 1 -5.118 8.604 0.967 1.00 15.00 C ATOM 3 C ARG A 1 -5.344 7.087 0.811 1.00 15.00 C ATOM 4 O ARG A 1 -4.852 6.307 1.603 1.00 15.00 O ATOM 5 CB ARG A 1 -5.782 9.406 -0.164 1.00 15.00 C ATOM 6 CG ARG A 1 -5.101 9.110 -1.505 1.00 15.00 C ATOM 7 CD ARG A 1 -4.843 10.421 -2.251 1.00 15.00 C ATOM 8 NE ARG A 1 -5.929 10.503 -3.268 1.00 15.00 N ATOM 9 CZ ARG A 1 -5.728 11.138 -4.390 1.00 15.00 C ATOM 10 NH1 ARG A 1 -5.089 12.275 -4.392 1.00 15.00 N ATOM 11 NH2 ARG A 1 -6.169 10.636 -5.512 1.00 15.00 N ATOM 0 H1 ARG A 1 -3.527 9.802 0.346 1.00 15.00 H new ATOM 0 H2 ARG A 1 -3.270 9.030 1.837 1.00 15.00 H new ATOM 0 H3 ARG A 1 -3.166 8.144 0.392 1.00 15.00 H new ATOM 0 HA ARG A 1 -5.546 8.875 1.932 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -6.841 9.153 -0.224 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -5.721 10.472 0.054 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -4.161 8.584 -1.339 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -5.731 8.455 -2.107 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -4.872 11.274 -1.573 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -3.860 10.421 -2.722 1.00 15.00 H new ATOM 0 HE ARG A 1 -6.831 10.062 -3.087 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -4.746 12.669 -3.516 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -4.932 12.770 -5.270 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -6.670 9.748 -5.511 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -6.012 11.132 -6.389 1.00 15.00 H new ATOM 27 N GLN A 2 -6.081 6.657 -0.186 1.00 15.00 N ATOM 28 CA GLN A 2 -6.320 5.200 -0.357 1.00 15.00 C ATOM 29 C GLN A 2 -5.573 4.673 -1.571 1.00 15.00 C ATOM 30 O GLN A 2 -4.914 3.665 -1.499 1.00 15.00 O ATOM 31 CB GLN A 2 -7.814 5.056 -0.563 1.00 15.00 C ATOM 32 CG GLN A 2 -8.548 5.355 0.745 1.00 15.00 C ATOM 33 CD GLN A 2 -10.045 5.096 0.565 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.557 4.093 1.018 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.772 5.965 -0.081 1.00 15.00 N ATOM 0 H GLN A 2 -6.524 7.255 -0.884 1.00 15.00 H new ATOM 0 HA GLN A 2 -5.969 4.634 0.505 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.150 5.738 -1.344 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.048 4.046 -0.900 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.154 4.729 1.546 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.381 6.391 1.039 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.341 6.808 -0.462 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.771 5.802 -0.206 1.00 15.00 H new ATOM 44 N ILE A 3 -5.665 5.335 -2.689 1.00 15.00 N ATOM 45 CA ILE A 3 -4.935 4.856 -3.898 1.00 15.00 C ATOM 46 C ILE A 3 -3.594 4.254 -3.485 1.00 15.00 C ATOM 47 O ILE A 3 -3.179 3.224 -3.979 1.00 15.00 O ATOM 48 CB ILE A 3 -4.716 6.075 -4.780 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.628 7.331 -3.919 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.882 6.209 -5.762 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.487 8.214 -4.407 1.00 15.00 C ATOM 0 H ILE A 3 -6.213 6.186 -2.820 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.498 4.087 -4.427 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.784 5.955 -5.332 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.569 7.880 -3.963 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.467 7.057 -2.876 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.726 7.083 -6.395 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.938 5.316 -6.384 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.813 6.324 -5.207 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.429 9.109 -3.788 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.548 7.665 -4.339 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.666 8.500 -5.443 1.00 15.00 H new ATOM 63 N LYS A 4 -2.933 4.885 -2.553 1.00 15.00 N ATOM 64 CA LYS A 4 -1.640 4.354 -2.065 1.00 15.00 C ATOM 65 C LYS A 4 -1.884 3.053 -1.324 1.00 15.00 C ATOM 66 O LYS A 4 -1.100 2.140 -1.391 1.00 15.00 O ATOM 67 CB LYS A 4 -1.106 5.423 -1.113 1.00 15.00 C ATOM 68 CG LYS A 4 -0.290 6.429 -1.905 1.00 15.00 C ATOM 69 CD LYS A 4 -1.218 7.186 -2.837 1.00 15.00 C ATOM 70 CE LYS A 4 -0.527 8.464 -3.324 1.00 15.00 C ATOM 71 NZ LYS A 4 0.525 7.995 -4.268 1.00 15.00 N ATOM 0 H LYS A 4 -3.240 5.751 -2.109 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.935 4.147 -2.870 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.932 5.923 -0.608 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.490 4.964 -0.340 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.214 7.121 -1.230 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.486 5.919 -2.477 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.487 6.559 -3.687 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.145 7.436 -2.320 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.233 9.131 -3.819 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.093 9.020 -2.493 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.905 8.807 -4.796 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.293 7.540 -3.734 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 0.113 7.311 -4.934 1.00 15.00 H new ATOM 85 N ILE A 5 -2.983 2.956 -0.641 1.00 15.00 N ATOM 86 CA ILE A 5 -3.305 1.704 0.084 1.00 15.00 C ATOM 87 C ILE A 5 -3.168 0.555 -0.899 1.00 15.00 C ATOM 88 O ILE A 5 -2.782 -0.544 -0.559 1.00 15.00 O ATOM 89 CB ILE A 5 -4.751 1.888 0.522 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.805 2.830 1.727 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.356 0.536 0.915 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.646 3.839 1.706 1.00 15.00 C ATOM 0 H ILE A 5 -3.678 3.697 -0.553 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.659 1.494 0.937 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.320 2.312 -0.305 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.755 3.365 1.729 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.765 2.248 2.647 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.391 0.677 1.227 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.324 -0.139 0.060 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.784 0.107 1.738 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.716 4.492 2.576 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.697 3.303 1.730 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.702 4.438 0.797 1.00 15.00 H new ATOM 104 N PHE A 6 -3.454 0.843 -2.137 1.00 15.00 N ATOM 105 CA PHE A 6 -3.310 -0.197 -3.192 1.00 15.00 C ATOM 106 C PHE A 6 -1.820 -0.442 -3.410 1.00 15.00 C ATOM 107 O PHE A 6 -1.375 -1.559 -3.586 1.00 15.00 O ATOM 108 CB PHE A 6 -3.955 0.403 -4.444 1.00 15.00 C ATOM 109 CG PHE A 6 -4.466 -0.708 -5.331 1.00 15.00 C ATOM 110 CD1 PHE A 6 -3.562 -1.571 -5.962 1.00 15.00 C ATOM 111 CD2 PHE A 6 -5.843 -0.875 -5.520 1.00 15.00 C ATOM 112 CE1 PHE A 6 -4.037 -2.600 -6.784 1.00 15.00 C ATOM 113 CE2 PHE A 6 -6.316 -1.905 -6.342 1.00 15.00 C ATOM 114 CZ PHE A 6 -5.414 -2.767 -6.974 1.00 15.00 C ATOM 0 H PHE A 6 -3.781 1.752 -2.464 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.778 -1.147 -2.935 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.775 1.064 -4.162 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.229 1.009 -4.985 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -2.500 -1.443 -5.815 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.540 -0.210 -5.032 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -3.340 -3.266 -7.272 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -7.378 -2.034 -6.488 1.00 15.00 H new ATOM 0 HZ PHE A 6 -5.780 -3.561 -7.608 1.00 15.00 H new ATOM 124 N PHE A 7 -1.047 0.609 -3.360 1.00 15.00 N ATOM 125 CA PHE A 7 0.426 0.477 -3.521 1.00 15.00 C ATOM 126 C PHE A 7 1.046 0.183 -2.161 1.00 15.00 C ATOM 127 O PHE A 7 1.770 -0.775 -2.006 1.00 15.00 O ATOM 128 CB PHE A 7 0.896 1.835 -4.051 1.00 15.00 C ATOM 129 CG PHE A 7 1.577 1.659 -5.391 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.517 0.635 -5.575 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.270 2.522 -6.450 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.146 0.476 -6.815 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.900 2.363 -7.690 1.00 15.00 C ATOM 134 CZ PHE A 7 2.838 1.340 -7.872 1.00 15.00 C ATOM 0 H PHE A 7 -1.379 1.562 -3.213 1.00 15.00 H new ATOM 0 HA PHE A 7 0.711 -0.330 -4.196 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.046 2.510 -4.152 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.584 2.293 -3.341 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.756 -0.031 -4.759 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.546 3.311 -6.310 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.869 -0.314 -6.956 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.662 3.029 -8.506 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.324 1.217 -8.829 1.00 15.00 H new ATOM 144 N GLN A 8 0.749 0.989 -1.170 1.00 15.00 N ATOM 145 CA GLN A 8 1.290 0.749 0.198 1.00 15.00 C ATOM 146 C GLN A 8 1.155 -0.735 0.529 1.00 15.00 C ATOM 147 O GLN A 8 1.998 -1.323 1.169 1.00 15.00 O ATOM 148 CB GLN A 8 0.414 1.598 1.118 1.00 15.00 C ATOM 149 CG GLN A 8 0.640 3.080 0.809 1.00 15.00 C ATOM 150 CD GLN A 8 0.105 3.930 1.964 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.772 3.505 2.690 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.599 5.120 2.167 1.00 15.00 N ATOM 0 H GLN A 8 0.149 1.809 -1.255 1.00 15.00 H new ATOM 0 HA GLN A 8 2.343 1.012 0.300 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.636 1.342 0.977 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.655 1.392 2.161 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.703 3.274 0.663 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.136 3.350 -0.119 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.335 5.477 1.558 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.249 5.693 2.935 1.00 15.00 H new ATOM 161 N ASN A 9 0.121 -1.357 0.029 1.00 15.00 N ATOM 162 CA ASN A 9 -0.058 -2.819 0.254 1.00 15.00 C ATOM 163 C ASN A 9 1.146 -3.567 -0.327 1.00 15.00 C ATOM 164 O ASN A 9 1.316 -4.754 -0.129 1.00 15.00 O ATOM 165 CB ASN A 9 -1.331 -3.182 -0.513 1.00 15.00 C ATOM 166 CG ASN A 9 -1.663 -4.657 -0.282 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.604 -5.456 -1.196 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.015 -5.055 0.910 1.00 15.00 N ATOM 0 H ASN A 9 -0.609 -0.913 -0.527 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.134 -3.081 1.309 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.159 -2.556 -0.181 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.194 -2.992 -1.577 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.240 -6.036 1.074 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.065 -4.385 1.677 1.00 15.00 H new ATOM 175 N ARG A 10 1.978 -2.865 -1.053 1.00 15.00 N ATOM 176 CA ARG A 10 3.175 -3.495 -1.672 1.00 15.00 C ATOM 177 C ARG A 10 4.429 -2.667 -1.358 1.00 15.00 C ATOM 178 O ARG A 10 5.516 -2.980 -1.800 1.00 15.00 O ATOM 179 CB ARG A 10 2.905 -3.467 -3.170 1.00 15.00 C ATOM 180 CG ARG A 10 1.513 -4.025 -3.448 1.00 15.00 C ATOM 181 CD ARG A 10 1.499 -5.534 -3.185 1.00 15.00 C ATOM 182 NE ARG A 10 0.546 -6.085 -4.155 1.00 15.00 N ATOM 183 CZ ARG A 10 0.151 -7.325 -4.064 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.017 -8.271 -3.826 1.00 15.00 N ATOM 185 NH2 ARG A 10 -1.113 -7.618 -4.208 1.00 15.00 N ATOM 0 H ARG A 10 1.874 -1.868 -1.244 1.00 15.00 H new ATOM 0 HA ARG A 10 3.345 -4.505 -1.298 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.980 -2.446 -3.545 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.656 -4.056 -3.696 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.779 -3.529 -2.814 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.230 -3.824 -4.481 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.491 -5.966 -3.318 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.191 -5.753 -2.163 1.00 15.00 H new ATOM 0 HE ARG A 10 0.190 -5.494 -4.906 1.00 15.00 H new ATOM 0 HH11 ARG A 10 2.004 -8.042 -3.711 1.00 15.00 H new ATOM 0 HH12 ARG A 10 0.707 -9.240 -3.755 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.790 -6.878 -4.391 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -1.423 -8.587 -4.137 1.00 15.00 H new ATOM 199 N ARG A 11 4.277 -1.604 -0.609 1.00 15.00 N ATOM 200 CA ARG A 11 5.438 -0.740 -0.272 1.00 15.00 C ATOM 201 C ARG A 11 5.681 -0.824 1.213 1.00 15.00 C ATOM 202 O ARG A 11 6.769 -1.095 1.668 1.00 15.00 O ATOM 203 CB ARG A 11 5.009 0.686 -0.636 1.00 15.00 C ATOM 204 CG ARG A 11 4.032 0.662 -1.795 1.00 15.00 C ATOM 205 CD ARG A 11 4.499 1.630 -2.875 1.00 15.00 C ATOM 206 NE ARG A 11 4.437 2.961 -2.231 1.00 15.00 N ATOM 207 CZ ARG A 11 3.854 3.958 -2.838 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.339 4.413 -3.961 1.00 15.00 N ATOM 209 NH2 ARG A 11 2.783 4.499 -2.323 1.00 15.00 N ATOM 0 H ARG A 11 3.387 -1.299 -0.215 1.00 15.00 H new ATOM 0 HA ARG A 11 6.346 -1.036 -0.798 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.548 1.166 0.227 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.884 1.280 -0.901 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.960 -0.346 -2.202 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.036 0.939 -1.450 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.511 1.396 -3.207 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.856 1.584 -3.754 1.00 15.00 H new ATOM 0 HE ARG A 11 4.851 3.099 -1.309 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.174 3.989 -4.365 1.00 15.00 H new ATOM 0 HH12 ARG A 11 3.883 5.192 -4.435 1.00 15.00 H new ATOM 0 HH21 ARG A 11 2.402 4.142 -1.446 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.327 5.278 -2.797 1.00 15.00 H new ATOM 223 N MET A 12 4.651 -0.611 1.970 1.00 15.00 N ATOM 224 CA MET A 12 4.808 -0.694 3.452 1.00 15.00 C ATOM 225 C MET A 12 4.689 -2.148 3.879 1.00 15.00 C ATOM 226 O MET A 12 5.404 -2.608 4.743 1.00 15.00 O ATOM 227 CB MET A 12 3.717 0.167 4.087 1.00 15.00 C ATOM 228 CG MET A 12 2.398 -0.052 3.387 1.00 15.00 C ATOM 229 SD MET A 12 1.041 0.419 4.495 1.00 15.00 S ATOM 230 CE MET A 12 -0.315 -0.291 3.527 1.00 15.00 C ATOM 0 H MET A 12 3.713 -0.385 1.638 1.00 15.00 H new ATOM 0 HA MET A 12 5.783 -0.327 3.774 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.620 -0.080 5.144 1.00 15.00 H new ATOM 0 HB3 MET A 12 3.996 1.219 4.029 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.357 0.539 2.472 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.298 -1.098 3.096 1.00 15.00 H new ATOM 0 HE1 MET A 12 -0.862 0.508 3.027 1.00 15.00 H new ATOM 0 HE2 MET A 12 0.090 -0.975 2.781 1.00 15.00 H new ATOM 0 HE3 MET A 12 -0.990 -0.834 4.189 1.00 15.00 H new ATOM 240 N LYS A 13 3.827 -2.890 3.239 1.00 15.00 N ATOM 241 CA LYS A 13 3.710 -4.333 3.569 1.00 15.00 C ATOM 242 C LYS A 13 4.954 -5.035 3.030 1.00 15.00 C ATOM 243 O LYS A 13 5.270 -6.154 3.385 1.00 15.00 O ATOM 244 CB LYS A 13 2.464 -4.824 2.843 1.00 15.00 C ATOM 245 CG LYS A 13 1.299 -3.836 2.994 1.00 15.00 C ATOM 246 CD LYS A 13 1.222 -3.243 4.408 1.00 15.00 C ATOM 247 CE LYS A 13 0.210 -4.035 5.242 1.00 15.00 C ATOM 248 NZ LYS A 13 1.032 -4.835 6.192 1.00 15.00 N ATOM 0 H LYS A 13 3.202 -2.558 2.505 1.00 15.00 H new ATOM 0 HA LYS A 13 3.633 -4.526 4.639 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.689 -4.964 1.786 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.171 -5.797 3.238 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.412 -3.030 2.269 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.362 -4.343 2.763 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.203 -3.276 4.881 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.927 -2.195 4.358 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.470 -3.369 5.773 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.402 -4.679 4.611 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.406 -5.379 6.820 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.641 -5.489 5.659 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.624 -4.197 6.761 1.00 15.00 H new ATOM 262 N PHE A 14 5.665 -4.349 2.179 1.00 15.00 N ATOM 263 CA PHE A 14 6.907 -4.894 1.589 1.00 15.00 C ATOM 264 C PHE A 14 8.018 -4.829 2.632 1.00 15.00 C ATOM 265 O PHE A 14 9.035 -5.486 2.522 1.00 15.00 O ATOM 266 CB PHE A 14 7.196 -3.950 0.422 1.00 15.00 C ATOM 267 CG PHE A 14 7.516 -4.751 -0.818 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.522 -5.526 -1.427 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.808 -4.719 -1.357 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.820 -6.268 -2.576 1.00 15.00 C ATOM 271 CE2 PHE A 14 9.106 -5.461 -2.505 1.00 15.00 C ATOM 272 CZ PHE A 14 8.112 -6.235 -3.116 1.00 15.00 C ATOM 0 H PHE A 14 5.425 -3.409 1.863 1.00 15.00 H new ATOM 0 HA PHE A 14 6.829 -5.932 1.267 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.334 -3.309 0.239 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.032 -3.297 0.670 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.526 -5.551 -1.011 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.575 -4.121 -0.886 1.00 15.00 H new ATOM 0 HE1 PHE A 14 6.053 -6.866 -3.046 1.00 15.00 H new ATOM 0 HE2 PHE A 14 10.103 -5.437 -2.920 1.00 15.00 H new ATOM 0 HZ PHE A 14 8.341 -6.806 -4.003 1.00 15.00 H new ATOM 282 N LYS A 15 7.817 -4.041 3.655 1.00 15.00 N ATOM 283 CA LYS A 15 8.843 -3.927 4.727 1.00 15.00 C ATOM 284 C LYS A 15 8.159 -3.859 6.091 1.00 15.00 C ATOM 285 O LYS A 15 8.781 -3.597 7.101 1.00 15.00 O ATOM 286 CB LYS A 15 9.606 -2.628 4.443 1.00 15.00 C ATOM 287 CG LYS A 15 8.635 -1.490 4.116 1.00 15.00 C ATOM 288 CD LYS A 15 9.081 -0.797 2.830 1.00 15.00 C ATOM 289 CE LYS A 15 10.480 -0.200 3.017 1.00 15.00 C ATOM 290 NZ LYS A 15 10.261 1.271 3.130 1.00 15.00 N ATOM 0 H LYS A 15 6.983 -3.470 3.793 1.00 15.00 H new ATOM 0 HA LYS A 15 9.516 -4.785 4.740 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.211 -2.359 5.309 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.292 -2.778 3.609 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.624 -1.882 4.000 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.607 -0.774 4.937 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.088 -1.510 2.006 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.373 -0.011 2.566 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.962 -0.597 3.910 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.127 -0.439 2.173 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.175 1.749 3.260 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.807 1.622 2.263 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.648 1.469 3.946 1.00 15.00 H new ATOM 304 N LYS A 16 6.876 -4.083 6.116 1.00 15.00 N ATOM 305 CA LYS A 16 6.121 -4.028 7.383 1.00 15.00 C ATOM 306 C LYS A 16 6.725 -4.978 8.422 1.00 15.00 C ATOM 307 O LYS A 16 6.297 -4.926 9.563 1.00 15.00 O ATOM 308 CB LYS A 16 4.695 -4.427 6.989 1.00 15.00 C ATOM 309 CG LYS A 16 4.685 -5.826 6.367 1.00 15.00 C ATOM 310 CD LYS A 16 4.975 -6.863 7.445 1.00 15.00 C ATOM 311 CE LYS A 16 4.015 -8.048 7.301 1.00 15.00 C ATOM 312 NZ LYS A 16 4.866 -9.177 6.834 1.00 15.00 N ATOM 313 OXT LYS A 16 7.604 -5.740 8.058 1.00 15.00 O ATOM 0 H LYS A 16 6.315 -4.305 5.294 1.00 15.00 H new ATOM 0 HA LYS A 16 6.148 -3.044 7.852 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.049 -4.408 7.867 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.291 -3.704 6.280 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.717 -6.024 5.907 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.432 -5.889 5.576 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.006 -7.207 7.363 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.867 -6.414 8.432 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.533 -8.283 8.250 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.222 -7.829 6.586 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.279 -10.027 6.712 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.307 -8.927 5.926 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.608 -9.367 7.538 1.00 15.00 H new TER 327 LYS A 16