USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=5 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= -2.93 K(o=-3,f=-5.8!) USER MOD Set 1.2: A 12 MET CE :methyl 157:sc= -0.0406 (180deg=-0.859) USER MOD Single : A 1 ARG N :NH3+ 133:sc= -0.189 (180deg=-1.96!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -149:sc= -0.102 (180deg=-0.545) USER MOD Single : A 9 ASN : amide:sc= -0.37 K(o=-0.37,f=-4!) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc=-0.00616 (180deg=-0.172) USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= -0.0842 (180deg=-0.273) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.304 9.141 2.324 1.00 15.00 N ATOM 2 CA ARG A 1 -5.759 8.731 0.961 1.00 15.00 C ATOM 3 C ARG A 1 -5.948 7.213 0.903 1.00 15.00 C ATOM 4 O ARG A 1 -5.903 6.535 1.911 1.00 15.00 O ATOM 5 CB ARG A 1 -4.641 9.173 0.010 1.00 15.00 C ATOM 6 CG ARG A 1 -3.332 8.473 0.388 1.00 15.00 C ATOM 7 CD ARG A 1 -2.159 9.178 -0.295 1.00 15.00 C ATOM 8 NE ARG A 1 -2.064 10.508 0.371 1.00 15.00 N ATOM 9 CZ ARG A 1 -1.063 11.301 0.103 1.00 15.00 C ATOM 10 NH1 ARG A 1 0.113 11.068 0.619 1.00 15.00 N ATOM 11 NH2 ARG A 1 -1.238 12.329 -0.683 1.00 15.00 N ATOM 0 H1 ARG A 1 -4.502 9.798 2.239 1.00 15.00 H new ATOM 0 H2 ARG A 1 -6.085 9.611 2.824 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.007 8.300 2.859 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.715 9.181 0.694 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -4.909 8.932 -1.019 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -4.514 10.254 0.061 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -3.199 8.488 1.470 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -3.367 7.426 0.086 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -1.236 8.611 -0.177 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -2.333 9.285 -1.366 1.00 15.00 H new ATOM 0 HE ARG A 1 -2.781 10.798 1.036 1.00 15.00 H new ATOM 0 HH11 ARG A 1 0.251 10.265 1.233 1.00 15.00 H new ATOM 0 HH12 ARG A 1 0.894 11.689 0.408 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -2.157 12.512 -1.087 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -0.456 12.949 -0.893 1.00 15.00 H new ATOM 27 N GLN A 2 -6.161 6.676 -0.268 1.00 15.00 N ATOM 28 CA GLN A 2 -6.354 5.214 -0.397 1.00 15.00 C ATOM 29 C GLN A 2 -5.603 4.679 -1.609 1.00 15.00 C ATOM 30 O GLN A 2 -4.984 3.646 -1.544 1.00 15.00 O ATOM 31 CB GLN A 2 -7.840 5.024 -0.585 1.00 15.00 C ATOM 32 CG GLN A 2 -8.557 5.174 0.758 1.00 15.00 C ATOM 33 CD GLN A 2 -10.039 4.833 0.588 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.514 3.851 1.123 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.795 5.608 -0.141 1.00 15.00 N ATOM 0 H GLN A 2 -6.209 7.196 -1.144 1.00 15.00 H new ATOM 0 HA GLN A 2 -5.977 4.680 0.475 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.222 5.757 -1.295 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.039 4.038 -1.006 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.104 4.515 1.499 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.448 6.193 1.128 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.397 6.433 -0.590 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.784 5.389 -0.261 1.00 15.00 H new ATOM 44 N ILE A 3 -5.651 5.365 -2.716 1.00 15.00 N ATOM 45 CA ILE A 3 -4.919 4.876 -3.918 1.00 15.00 C ATOM 46 C ILE A 3 -3.586 4.267 -3.494 1.00 15.00 C ATOM 47 O ILE A 3 -3.175 3.233 -3.981 1.00 15.00 O ATOM 48 CB ILE A 3 -4.695 6.087 -4.810 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.521 7.338 -3.955 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.896 6.266 -5.739 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.389 8.188 -4.515 1.00 15.00 C ATOM 0 H ILE A 3 -6.162 6.239 -2.841 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.481 4.106 -4.447 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.794 5.932 -5.404 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.447 7.912 -3.941 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.303 7.058 -2.924 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.735 7.134 -6.378 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.013 5.376 -6.358 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.797 6.415 -5.144 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.267 9.081 -3.902 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.463 7.613 -4.506 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.625 8.480 -5.538 1.00 15.00 H new ATOM 63 N LYS A 4 -2.927 4.894 -2.560 1.00 15.00 N ATOM 64 CA LYS A 4 -1.642 4.352 -2.063 1.00 15.00 C ATOM 65 C LYS A 4 -1.900 3.053 -1.322 1.00 15.00 C ATOM 66 O LYS A 4 -1.122 2.132 -1.384 1.00 15.00 O ATOM 67 CB LYS A 4 -1.106 5.413 -1.106 1.00 15.00 C ATOM 68 CG LYS A 4 -0.279 6.415 -1.889 1.00 15.00 C ATOM 69 CD LYS A 4 -1.206 7.230 -2.768 1.00 15.00 C ATOM 70 CE LYS A 4 -0.517 8.537 -3.170 1.00 15.00 C ATOM 71 NZ LYS A 4 0.033 8.282 -4.531 1.00 15.00 N ATOM 0 H LYS A 4 -3.229 5.763 -2.120 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.935 4.141 -2.865 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.931 5.918 -0.603 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.498 4.947 -0.331 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.267 7.068 -1.208 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.462 5.899 -2.499 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.474 6.660 -3.658 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.133 7.445 -2.236 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.222 9.368 -3.179 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.274 8.798 -2.467 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.900 8.840 -4.665 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.253 7.271 -4.633 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.670 8.557 -5.247 1.00 15.00 H new ATOM 85 N ILE A 5 -3.000 2.966 -0.641 1.00 15.00 N ATOM 86 CA ILE A 5 -3.332 1.719 0.088 1.00 15.00 C ATOM 87 C ILE A 5 -3.209 0.561 -0.885 1.00 15.00 C ATOM 88 O ILE A 5 -2.843 -0.543 -0.533 1.00 15.00 O ATOM 89 CB ILE A 5 -4.774 1.921 0.526 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.817 2.872 1.725 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.391 0.578 0.931 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.621 3.840 1.728 1.00 15.00 C ATOM 0 H ILE A 5 -3.690 3.712 -0.557 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.684 1.506 0.939 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.340 2.345 -0.304 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.746 3.442 1.704 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.819 2.293 2.649 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.424 0.732 1.243 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.366 -0.105 0.082 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.822 0.150 1.757 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.688 4.498 2.594 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.693 3.271 1.775 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.634 4.437 0.816 1.00 15.00 H new ATOM 104 N PHE A 6 -3.486 0.840 -2.125 1.00 15.00 N ATOM 105 CA PHE A 6 -3.356 -0.217 -3.168 1.00 15.00 C ATOM 106 C PHE A 6 -1.868 -0.462 -3.408 1.00 15.00 C ATOM 107 O PHE A 6 -1.429 -1.578 -3.608 1.00 15.00 O ATOM 108 CB PHE A 6 -4.031 0.354 -4.420 1.00 15.00 C ATOM 109 CG PHE A 6 -5.265 -0.453 -4.742 1.00 15.00 C ATOM 110 CD1 PHE A 6 -6.377 -0.402 -3.892 1.00 15.00 C ATOM 111 CD2 PHE A 6 -5.299 -1.253 -5.890 1.00 15.00 C ATOM 112 CE1 PHE A 6 -7.522 -1.149 -4.191 1.00 15.00 C ATOM 113 CE2 PHE A 6 -6.444 -2.001 -6.189 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.556 -1.950 -5.339 1.00 15.00 C ATOM 0 H PHE A 6 -3.796 1.751 -2.463 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.816 -1.164 -2.886 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.299 1.398 -4.257 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.339 0.330 -5.262 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.351 0.214 -3.005 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -4.442 -1.293 -6.545 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -8.380 -1.108 -3.536 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -6.470 -2.618 -7.075 1.00 15.00 H new ATOM 0 HZ PHE A 6 -8.439 -2.528 -5.569 1.00 15.00 H new ATOM 124 N PHE A 7 -1.090 0.584 -3.351 1.00 15.00 N ATOM 125 CA PHE A 7 0.382 0.448 -3.532 1.00 15.00 C ATOM 126 C PHE A 7 1.017 0.169 -2.177 1.00 15.00 C ATOM 127 O PHE A 7 1.746 -0.785 -2.019 1.00 15.00 O ATOM 128 CB PHE A 7 0.843 1.799 -4.083 1.00 15.00 C ATOM 129 CG PHE A 7 1.470 1.606 -5.445 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.484 0.657 -5.624 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.035 2.378 -6.529 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.063 0.482 -6.887 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.614 2.201 -7.792 1.00 15.00 C ATOM 134 CZ PHE A 7 2.628 1.253 -7.971 1.00 15.00 C ATOM 0 H PHE A 7 -1.415 1.536 -3.185 1.00 15.00 H new ATOM 0 HA PHE A 7 0.660 -0.366 -4.202 1.00 15.00 H new ATOM 0 HB2 PHE A 7 -0.004 2.481 -4.155 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.562 2.254 -3.402 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.819 0.060 -4.789 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.253 3.110 -6.391 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.846 -0.249 -7.025 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.278 2.796 -8.628 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.074 1.117 -8.945 1.00 15.00 H new ATOM 144 N GLN A 8 0.727 0.984 -1.192 1.00 15.00 N ATOM 145 CA GLN A 8 1.280 0.759 0.175 1.00 15.00 C ATOM 146 C GLN A 8 1.170 -0.723 0.513 1.00 15.00 C ATOM 147 O GLN A 8 2.035 -1.301 1.132 1.00 15.00 O ATOM 148 CB GLN A 8 0.388 1.591 1.095 1.00 15.00 C ATOM 149 CG GLN A 8 0.603 3.079 0.802 1.00 15.00 C ATOM 150 CD GLN A 8 -0.054 3.918 1.902 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.718 3.391 2.773 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.105 5.213 1.899 1.00 15.00 N ATOM 0 H GLN A 8 0.125 1.803 -1.280 1.00 15.00 H new ATOM 0 HA GLN A 8 2.328 1.042 0.269 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.658 1.326 0.942 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.622 1.377 2.138 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.669 3.300 0.750 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.177 3.335 -0.168 1.00 15.00 H new ATOM 0 HE21 GLN A 8 0.662 5.657 1.169 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.328 5.782 2.627 1.00 15.00 H new ATOM 161 N ASN A 9 0.126 -1.352 0.044 1.00 15.00 N ATOM 162 CA ASN A 9 -0.042 -2.814 0.274 1.00 15.00 C ATOM 163 C ASN A 9 1.169 -3.556 -0.301 1.00 15.00 C ATOM 164 O ASN A 9 1.357 -4.738 -0.085 1.00 15.00 O ATOM 165 CB ASN A 9 -1.311 -3.188 -0.494 1.00 15.00 C ATOM 166 CG ASN A 9 -1.628 -4.667 -0.272 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.105 -5.522 -0.958 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.470 -5.008 0.666 1.00 15.00 N ATOM 0 H ASN A 9 -0.622 -0.912 -0.492 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.117 -3.073 1.330 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.146 -2.573 -0.159 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.176 -2.990 -1.557 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.688 -5.992 0.822 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.909 -4.290 1.242 1.00 15.00 H new ATOM 175 N ARG A 10 1.986 -2.854 -1.042 1.00 15.00 N ATOM 176 CA ARG A 10 3.189 -3.474 -1.658 1.00 15.00 C ATOM 177 C ARG A 10 4.438 -2.640 -1.342 1.00 15.00 C ATOM 178 O ARG A 10 5.524 -2.946 -1.787 1.00 15.00 O ATOM 179 CB ARG A 10 2.917 -3.446 -3.156 1.00 15.00 C ATOM 180 CG ARG A 10 1.540 -4.040 -3.432 1.00 15.00 C ATOM 181 CD ARG A 10 1.564 -5.548 -3.150 1.00 15.00 C ATOM 182 NE ARG A 10 0.178 -6.037 -3.383 1.00 15.00 N ATOM 183 CZ ARG A 10 -0.555 -5.547 -4.349 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.303 -5.869 -5.588 1.00 15.00 N ATOM 185 NH2 ARG A 10 -1.539 -4.735 -4.073 1.00 15.00 N ATOM 0 H ARG A 10 1.866 -1.862 -1.248 1.00 15.00 H new ATOM 0 HA ARG A 10 3.368 -4.482 -1.284 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.964 -2.422 -3.526 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.682 -4.012 -3.686 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.791 -3.555 -2.806 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.255 -3.858 -4.468 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.271 -6.055 -3.806 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.880 -5.747 -2.126 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.206 -6.765 -2.781 1.00 15.00 H new ATOM 0 HH11 ARG A 10 0.466 -6.503 -5.804 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -0.875 -5.486 -6.341 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.736 -4.483 -3.104 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -2.111 -4.352 -4.826 1.00 15.00 H new ATOM 199 N ARG A 11 4.283 -1.575 -0.596 1.00 15.00 N ATOM 200 CA ARG A 11 5.439 -0.700 -0.262 1.00 15.00 C ATOM 201 C ARG A 11 5.680 -0.759 1.229 1.00 15.00 C ATOM 202 O ARG A 11 6.782 -0.973 1.695 1.00 15.00 O ATOM 203 CB ARG A 11 4.999 0.716 -0.651 1.00 15.00 C ATOM 204 CG ARG A 11 4.025 0.662 -1.815 1.00 15.00 C ATOM 205 CD ARG A 11 4.513 1.578 -2.935 1.00 15.00 C ATOM 206 NE ARG A 11 4.593 2.923 -2.317 1.00 15.00 N ATOM 207 CZ ARG A 11 4.084 3.958 -2.927 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.284 4.125 -4.206 1.00 15.00 N ATOM 209 NH2 ARG A 11 3.373 4.825 -2.258 1.00 15.00 N ATOM 0 H ARG A 11 3.392 -1.274 -0.201 1.00 15.00 H new ATOM 0 HA ARG A 11 6.353 -1.000 -0.775 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.530 1.206 0.202 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.869 1.313 -0.923 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.936 -0.361 -2.181 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.032 0.970 -1.486 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.484 1.258 -3.313 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.824 1.571 -3.780 1.00 15.00 H new ATOM 0 HE ARG A 11 5.048 3.040 -1.411 1.00 15.00 H new ATOM 0 HH11 ARG A 11 4.838 3.446 -4.728 1.00 15.00 H new ATOM 0 HH12 ARG A 11 3.886 4.934 -4.683 1.00 15.00 H new ATOM 0 HH21 ARG A 11 3.216 4.693 -1.259 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.975 5.634 -2.734 1.00 15.00 H new ATOM 223 N MET A 12 4.635 -0.587 1.980 1.00 15.00 N ATOM 224 CA MET A 12 4.784 -0.652 3.462 1.00 15.00 C ATOM 225 C MET A 12 4.650 -2.099 3.904 1.00 15.00 C ATOM 226 O MET A 12 5.299 -2.542 4.830 1.00 15.00 O ATOM 227 CB MET A 12 3.692 0.213 4.080 1.00 15.00 C ATOM 228 CG MET A 12 2.382 -0.011 3.366 1.00 15.00 C ATOM 229 SD MET A 12 1.011 0.445 4.459 1.00 15.00 S ATOM 230 CE MET A 12 1.458 2.187 4.665 1.00 15.00 C ATOM 0 H MET A 12 3.690 -0.406 1.640 1.00 15.00 H new ATOM 0 HA MET A 12 5.759 -0.284 3.783 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.583 -0.027 5.138 1.00 15.00 H new ATOM 0 HB3 MET A 12 3.973 1.264 4.019 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.347 0.584 2.454 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.292 -1.056 3.069 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.574 2.758 4.948 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.215 2.279 5.444 1.00 15.00 H new ATOM 0 HE3 MET A 12 1.855 2.574 3.727 1.00 15.00 H new ATOM 240 N LYS A 13 3.852 -2.857 3.214 1.00 15.00 N ATOM 241 CA LYS A 13 3.730 -4.291 3.554 1.00 15.00 C ATOM 242 C LYS A 13 4.953 -5.006 2.986 1.00 15.00 C ATOM 243 O LYS A 13 5.201 -6.167 3.244 1.00 15.00 O ATOM 244 CB LYS A 13 2.460 -4.772 2.865 1.00 15.00 C ATOM 245 CG LYS A 13 1.326 -3.750 3.009 1.00 15.00 C ATOM 246 CD LYS A 13 1.264 -3.153 4.422 1.00 15.00 C ATOM 247 CE LYS A 13 0.499 -4.103 5.346 1.00 15.00 C ATOM 248 NZ LYS A 13 1.341 -4.213 6.570 1.00 15.00 N ATOM 0 H LYS A 13 3.280 -2.543 2.430 1.00 15.00 H new ATOM 0 HA LYS A 13 3.679 -4.480 4.626 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.662 -4.948 1.808 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.150 -5.725 3.294 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.466 -2.949 2.283 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.375 -4.229 2.776 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.272 -2.991 4.804 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.773 -2.180 4.396 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.491 -3.712 5.582 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.354 -5.077 4.878 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.767 -4.584 7.354 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.136 -4.858 6.388 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.709 -3.274 6.824 1.00 15.00 H new ATOM 262 N PHE A 14 5.722 -4.285 2.215 1.00 15.00 N ATOM 263 CA PHE A 14 6.946 -4.844 1.605 1.00 15.00 C ATOM 264 C PHE A 14 8.041 -4.919 2.656 1.00 15.00 C ATOM 265 O PHE A 14 8.984 -5.677 2.543 1.00 15.00 O ATOM 266 CB PHE A 14 7.314 -3.821 0.530 1.00 15.00 C ATOM 267 CG PHE A 14 7.961 -4.497 -0.669 1.00 15.00 C ATOM 268 CD1 PHE A 14 8.458 -5.809 -0.577 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.070 -3.799 -1.880 1.00 15.00 C ATOM 270 CE1 PHE A 14 9.055 -6.413 -1.691 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.667 -4.405 -2.991 1.00 15.00 C ATOM 272 CZ PHE A 14 9.159 -5.712 -2.897 1.00 15.00 C ATOM 0 H PHE A 14 5.542 -3.309 1.982 1.00 15.00 H new ATOM 0 HA PHE A 14 6.812 -5.848 1.201 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.420 -3.286 0.211 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.997 -3.081 0.947 1.00 15.00 H new ATOM 0 HD1 PHE A 14 8.379 -6.352 0.353 1.00 15.00 H new ATOM 0 HD2 PHE A 14 7.692 -2.790 -1.956 1.00 15.00 H new ATOM 0 HE1 PHE A 14 9.435 -7.421 -1.619 1.00 15.00 H new ATOM 0 HE2 PHE A 14 8.748 -3.864 -3.922 1.00 15.00 H new ATOM 0 HZ PHE A 14 9.619 -6.179 -3.755 1.00 15.00 H new ATOM 282 N LYS A 15 7.918 -4.122 3.676 1.00 15.00 N ATOM 283 CA LYS A 15 8.945 -4.120 4.750 1.00 15.00 C ATOM 284 C LYS A 15 8.254 -4.087 6.110 1.00 15.00 C ATOM 285 O LYS A 15 8.882 -3.945 7.141 1.00 15.00 O ATOM 286 CB LYS A 15 9.768 -2.845 4.526 1.00 15.00 C ATOM 287 CG LYS A 15 8.950 -1.827 3.727 1.00 15.00 C ATOM 288 CD LYS A 15 7.824 -1.295 4.597 1.00 15.00 C ATOM 289 CE LYS A 15 7.895 0.234 4.659 1.00 15.00 C ATOM 290 NZ LYS A 15 7.034 0.613 5.814 1.00 15.00 N ATOM 0 H LYS A 15 7.147 -3.469 3.813 1.00 15.00 H new ATOM 0 HA LYS A 15 9.578 -5.007 4.727 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.059 -2.417 5.485 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.687 -3.085 3.992 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.589 -1.008 3.398 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.543 -2.294 2.830 1.00 15.00 H new ATOM 0 HD2 LYS A 15 6.861 -1.607 4.193 1.00 15.00 H new ATOM 0 HD3 LYS A 15 7.899 -1.713 5.601 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.920 0.576 4.802 1.00 15.00 H new ATOM 0 HE3 LYS A 15 7.535 0.684 3.734 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 6.672 1.578 5.675 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 6.235 -0.050 5.884 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 7.593 0.575 6.690 1.00 15.00 H new ATOM 304 N LYS A 16 6.955 -4.209 6.108 1.00 15.00 N ATOM 305 CA LYS A 16 6.186 -4.179 7.368 1.00 15.00 C ATOM 306 C LYS A 16 6.765 -5.162 8.392 1.00 15.00 C ATOM 307 O LYS A 16 6.346 -5.108 9.537 1.00 15.00 O ATOM 308 CB LYS A 16 4.764 -4.554 6.941 1.00 15.00 C ATOM 309 CG LYS A 16 4.751 -5.926 6.260 1.00 15.00 C ATOM 310 CD LYS A 16 5.053 -7.008 7.289 1.00 15.00 C ATOM 311 CE LYS A 16 4.105 -8.193 7.092 1.00 15.00 C ATOM 312 NZ LYS A 16 4.121 -8.918 8.393 1.00 15.00 N ATOM 313 OXT LYS A 16 7.616 -5.949 8.014 1.00 15.00 O ATOM 0 H LYS A 16 6.391 -4.330 5.267 1.00 15.00 H new ATOM 0 HA LYS A 16 6.218 -3.209 7.865 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.109 -4.568 7.812 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.372 -3.799 6.259 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.779 -6.107 5.801 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.491 -5.954 5.460 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.087 -7.338 7.190 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.942 -6.606 8.296 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.099 -7.857 6.840 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.440 -8.836 6.278 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.493 -9.745 8.337 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.090 -9.232 8.604 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 3.791 -8.284 9.148 1.00 15.00 H new TER 327 LYS A 16