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 Set 1.1: A 8 GLN : amide:sc= -2.55 K(o=-2.7,f=-5.2!) USER MOD Set 1.2: A 12 MET CE :methyl 150:sc= -0.155 (180deg=-0.953) USER MOD Single : A 1 ARG N :NH3+ 150:sc= -0.583 (180deg=-1.72!) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.011 F(o=-0.84,f=-0.011) USER MOD Single : A 4 LYS NZ :NH3+ -110:sc=-0.00144 (180deg=-0.106) USER MOD Single : A 9 ASN : amide:sc= 0.497 K(o=0.5,f=-2.8!) USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= -0.107 (180deg=-0.207) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.0235) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.005 7.983 1.152 1.00 15.00 N ATOM 2 CA ARG A 1 -6.309 7.457 1.660 1.00 15.00 C ATOM 3 C ARG A 1 -6.585 6.059 1.098 1.00 15.00 C ATOM 4 O ARG A 1 -7.027 5.176 1.806 1.00 15.00 O ATOM 5 CB ARG A 1 -7.369 8.456 1.182 1.00 15.00 C ATOM 6 CG ARG A 1 -7.324 8.581 -0.342 1.00 15.00 C ATOM 7 CD ARG A 1 -8.240 9.723 -0.788 1.00 15.00 C ATOM 8 NE ARG A 1 -9.622 9.219 -0.557 1.00 15.00 N ATOM 9 CZ ARG A 1 -10.345 8.811 -1.564 1.00 15.00 C ATOM 10 NH1 ARG A 1 -10.885 9.680 -2.375 1.00 15.00 N ATOM 11 NH2 ARG A 1 -10.529 7.534 -1.761 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.049 9.020 1.092 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.242 7.706 1.802 1.00 15.00 H new ATOM 0 H3 ARG A 1 -4.816 7.590 0.208 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.310 7.360 2.746 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -8.359 8.127 1.499 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.195 9.430 1.640 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -6.302 8.770 -0.672 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -7.640 7.646 -0.804 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -8.049 10.630 -0.214 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -8.080 9.971 -1.837 1.00 15.00 H new ATOM 0 HE ARG A 1 -10.004 9.193 0.389 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -10.742 10.678 -2.222 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -11.450 9.361 -3.162 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -10.108 6.854 -1.128 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -11.094 7.216 -2.548 1.00 15.00 H new ATOM 27 N GLN A 2 -6.335 5.853 -0.165 1.00 15.00 N ATOM 28 CA GLN A 2 -6.586 4.525 -0.767 1.00 15.00 C ATOM 29 C GLN A 2 -5.597 4.240 -1.892 1.00 15.00 C ATOM 30 O GLN A 2 -4.867 3.274 -1.852 1.00 15.00 O ATOM 31 CB GLN A 2 -7.968 4.623 -1.344 1.00 15.00 C ATOM 32 CG GLN A 2 -9.005 4.428 -0.242 1.00 15.00 C ATOM 33 CD GLN A 2 -10.350 4.047 -0.864 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.734 4.629 -1.967 1.00 15.00 O flip ATOM 35 NE2 GLN A 2 -11.060 3.210 -0.341 1.00 15.00 N flip ATOM 0 H GLN A 2 -5.965 6.555 -0.806 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.481 3.727 -0.032 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.106 5.595 -1.817 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.102 3.869 -2.119 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.677 3.649 0.446 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.108 5.344 0.340 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.761 2.754 0.521 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.955 2.963 -0.764 1.00 15.00 H new ATOM 44 N ILE A 3 -5.588 5.062 -2.911 1.00 15.00 N ATOM 45 CA ILE A 3 -4.656 4.832 -4.048 1.00 15.00 C ATOM 46 C ILE A 3 -3.315 4.328 -3.527 1.00 15.00 C ATOM 47 O ILE A 3 -2.780 3.347 -4.004 1.00 15.00 O ATOM 48 CB ILE A 3 -4.490 6.165 -4.764 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.577 7.317 -3.770 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.593 6.317 -5.814 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.527 8.368 -4.121 1.00 15.00 C ATOM 0 H ILE A 3 -6.188 5.882 -3.001 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.046 4.079 -4.732 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.512 6.188 -5.245 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.573 7.759 -3.795 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.416 6.950 -2.756 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.477 7.271 -6.328 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.522 5.504 -6.537 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.567 6.285 -5.326 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.587 9.193 -3.412 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.534 7.920 -4.074 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.709 8.742 -5.129 1.00 15.00 H new ATOM 63 N LYS A 4 -2.792 4.972 -2.520 1.00 15.00 N ATOM 64 CA LYS A 4 -1.514 4.505 -1.939 1.00 15.00 C ATOM 65 C LYS A 4 -1.775 3.205 -1.213 1.00 15.00 C ATOM 66 O LYS A 4 -1.013 2.273 -1.289 1.00 15.00 O ATOM 67 CB LYS A 4 -1.086 5.586 -0.950 1.00 15.00 C ATOM 68 CG LYS A 4 -0.322 6.666 -1.693 1.00 15.00 C ATOM 69 CD LYS A 4 -1.276 7.374 -2.633 1.00 15.00 C ATOM 70 CE LYS A 4 -0.712 8.747 -3.005 1.00 15.00 C ATOM 71 NZ LYS A 4 -1.091 9.638 -1.874 1.00 15.00 N ATOM 0 H LYS A 4 -3.197 5.798 -2.080 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.742 4.338 -2.690 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.960 6.014 -0.459 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.461 5.154 -0.168 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.111 7.376 -0.988 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.505 6.228 -2.252 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.426 6.776 -3.532 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.251 7.487 -2.159 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.370 8.708 -3.132 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.130 9.104 -3.946 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -1.817 10.311 -2.191 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.468 9.065 -1.092 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.253 10.161 -1.548 1.00 15.00 H new ATOM 85 N ILE A 5 -2.877 3.133 -0.536 1.00 15.00 N ATOM 86 CA ILE A 5 -3.236 1.882 0.182 1.00 15.00 C ATOM 87 C ILE A 5 -3.178 0.737 -0.809 1.00 15.00 C ATOM 88 O ILE A 5 -2.882 -0.390 -0.470 1.00 15.00 O ATOM 89 CB ILE A 5 -4.664 2.124 0.663 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.717 3.419 1.492 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.119 0.945 1.526 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.373 3.671 2.185 1.00 15.00 C ATOM 0 H ILE A 5 -3.553 3.892 -0.446 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.574 1.635 1.012 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.325 2.220 -0.199 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.963 4.261 0.845 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.509 3.348 2.237 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.139 1.118 1.870 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.085 0.028 0.937 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.458 0.848 2.387 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.430 4.591 2.766 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.143 2.837 2.848 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.588 3.764 1.434 1.00 15.00 H new ATOM 104 N PHE A 6 -3.419 1.043 -2.048 1.00 15.00 N ATOM 105 CA PHE A 6 -3.333 -0.008 -3.099 1.00 15.00 C ATOM 106 C PHE A 6 -1.854 -0.312 -3.335 1.00 15.00 C ATOM 107 O PHE A 6 -1.460 -1.439 -3.564 1.00 15.00 O ATOM 108 CB PHE A 6 -3.978 0.603 -4.346 1.00 15.00 C ATOM 109 CG PHE A 6 -5.125 -0.267 -4.802 1.00 15.00 C ATOM 110 CD1 PHE A 6 -4.868 -1.478 -5.456 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.445 0.138 -4.571 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.931 -2.284 -5.880 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.509 -0.670 -4.995 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.251 -1.880 -5.648 1.00 15.00 C ATOM 0 H PHE A 6 -3.672 1.973 -2.381 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.834 -0.937 -2.829 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.336 1.609 -4.127 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.239 0.694 -5.142 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -3.849 -1.790 -5.633 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.643 1.072 -4.067 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.733 -3.217 -6.386 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.528 -0.359 -4.818 1.00 15.00 H new ATOM 0 HZ PHE A 6 -8.071 -2.503 -5.973 1.00 15.00 H new ATOM 124 N PHE A 7 -1.033 0.700 -3.242 1.00 15.00 N ATOM 125 CA PHE A 7 0.434 0.514 -3.415 1.00 15.00 C ATOM 126 C PHE A 7 1.055 0.245 -2.051 1.00 15.00 C ATOM 127 O PHE A 7 1.750 -0.727 -1.870 1.00 15.00 O ATOM 128 CB PHE A 7 0.938 1.839 -3.990 1.00 15.00 C ATOM 129 CG PHE A 7 1.537 1.609 -5.359 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.478 0.589 -5.554 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.151 2.418 -6.435 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.029 0.380 -6.824 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.702 2.208 -7.703 1.00 15.00 C ATOM 134 CZ PHE A 7 2.643 1.189 -7.898 1.00 15.00 C ATOM 0 H PHE A 7 -1.322 1.659 -3.051 1.00 15.00 H new ATOM 0 HA PHE A 7 0.688 -0.321 -4.067 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.117 2.552 -4.058 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.684 2.274 -3.325 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.778 -0.035 -4.725 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.427 3.205 -6.285 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.753 -0.407 -6.975 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.402 2.832 -8.532 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.070 1.028 -8.877 1.00 15.00 H new ATOM 144 N GLN A 8 0.793 1.088 -1.082 1.00 15.00 N ATOM 145 CA GLN A 8 1.340 0.861 0.284 1.00 15.00 C ATOM 146 C GLN A 8 1.166 -0.614 0.639 1.00 15.00 C ATOM 147 O GLN A 8 2.012 -1.225 1.252 1.00 15.00 O ATOM 148 CB GLN A 8 0.492 1.747 1.197 1.00 15.00 C ATOM 149 CG GLN A 8 0.766 3.221 0.880 1.00 15.00 C ATOM 150 CD GLN A 8 0.286 4.091 2.042 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.687 3.769 2.695 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.933 5.187 2.332 1.00 15.00 N ATOM 0 H GLN A 8 0.221 1.926 -1.183 1.00 15.00 H new ATOM 0 HA GLN A 8 2.400 1.100 0.374 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.566 1.525 1.056 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.725 1.539 2.241 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.832 3.376 0.712 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.254 3.508 -0.038 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.750 5.457 1.784 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.622 5.773 3.107 1.00 15.00 H new ATOM 161 N ASN A 9 0.093 -1.203 0.181 1.00 15.00 N ATOM 162 CA ASN A 9 -0.136 -2.657 0.423 1.00 15.00 C ATOM 163 C ASN A 9 1.018 -3.456 -0.193 1.00 15.00 C ATOM 164 O ASN A 9 1.150 -4.646 0.010 1.00 15.00 O ATOM 165 CB ASN A 9 -1.443 -2.979 -0.304 1.00 15.00 C ATOM 166 CG ASN A 9 -1.839 -4.429 -0.025 1.00 15.00 C ATOM 167 OD1 ASN A 9 -2.027 -5.207 -0.940 1.00 15.00 O ATOM 168 ND2 ASN A 9 -1.975 -4.830 1.210 1.00 15.00 N ATOM 0 H ASN A 9 -0.639 -0.736 -0.354 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.189 -2.905 1.483 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.232 -2.305 0.029 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.323 -2.824 -1.376 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.239 -5.795 1.407 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -1.817 -4.178 1.978 1.00 15.00 H new ATOM 175 N ARG A 10 1.845 -2.791 -0.957 1.00 15.00 N ATOM 176 CA ARG A 10 2.992 -3.467 -1.619 1.00 15.00 C ATOM 177 C ARG A 10 4.287 -2.680 -1.369 1.00 15.00 C ATOM 178 O ARG A 10 5.345 -3.047 -1.843 1.00 15.00 O ATOM 179 CB ARG A 10 2.665 -3.473 -3.123 1.00 15.00 C ATOM 180 CG ARG A 10 1.192 -3.138 -3.355 1.00 15.00 C ATOM 181 CD ARG A 10 0.764 -3.624 -4.744 1.00 15.00 C ATOM 182 NE ARG A 10 0.216 -4.996 -4.555 1.00 15.00 N ATOM 183 CZ ARG A 10 0.764 -5.827 -3.705 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.825 -6.504 -4.046 1.00 15.00 N ATOM 185 NH2 ARG A 10 0.248 -5.978 -2.515 1.00 15.00 N ATOM 0 H ARG A 10 1.770 -1.792 -1.151 1.00 15.00 H new ATOM 0 HA ARG A 10 3.139 -4.475 -1.232 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.294 -2.749 -3.640 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.892 -4.452 -3.546 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.577 -3.610 -2.589 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.036 -2.062 -3.272 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.013 -2.961 -5.174 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.611 -3.634 -5.430 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.597 -5.292 -5.095 1.00 15.00 H new ATOM 0 HH11 ARG A 10 2.228 -6.386 -4.975 1.00 15.00 H new ATOM 0 HH12 ARG A 10 2.252 -7.151 -3.383 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -0.582 -5.448 -2.248 1.00 15.00 H new ATOM 0 HH22 ARG A 10 0.675 -6.626 -1.852 1.00 15.00 H new ATOM 199 N ARG A 11 4.211 -1.598 -0.636 1.00 15.00 N ATOM 200 CA ARG A 11 5.424 -0.782 -0.361 1.00 15.00 C ATOM 201 C ARG A 11 5.728 -0.858 1.115 1.00 15.00 C ATOM 202 O ARG A 11 6.823 -1.169 1.526 1.00 15.00 O ATOM 203 CB ARG A 11 5.051 0.661 -0.725 1.00 15.00 C ATOM 204 CG ARG A 11 4.014 0.676 -1.832 1.00 15.00 C ATOM 205 CD ARG A 11 4.471 1.604 -2.954 1.00 15.00 C ATOM 206 NE ARG A 11 4.662 2.921 -2.302 1.00 15.00 N ATOM 207 CZ ARG A 11 4.110 3.990 -2.806 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.271 4.274 -4.070 1.00 15.00 N ATOM 209 NH2 ARG A 11 3.396 4.776 -2.047 1.00 15.00 N ATOM 0 H ARG A 11 3.352 -1.245 -0.215 1.00 15.00 H new ATOM 0 HA ARG A 11 6.291 -1.128 -0.924 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.662 1.175 0.154 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.941 1.204 -1.044 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.867 -0.332 -2.219 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.054 1.010 -1.439 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.396 1.250 -3.408 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.727 1.660 -3.749 1.00 15.00 H new ATOM 0 HE ARG A 11 5.227 2.992 -1.456 1.00 15.00 H new ATOM 0 HH11 ARG A 11 4.829 3.660 -4.664 1.00 15.00 H new ATOM 0 HH12 ARG A 11 3.839 5.110 -4.464 1.00 15.00 H new ATOM 0 HH21 ARG A 11 3.270 4.554 -1.059 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.965 5.612 -2.441 1.00 15.00 H new ATOM 223 N MET A 12 4.742 -0.590 1.914 1.00 15.00 N ATOM 224 CA MET A 12 4.960 -0.658 3.390 1.00 15.00 C ATOM 225 C MET A 12 4.779 -2.096 3.850 1.00 15.00 C ATOM 226 O MET A 12 5.499 -2.579 4.699 1.00 15.00 O ATOM 227 CB MET A 12 3.944 0.270 4.050 1.00 15.00 C ATOM 228 CG MET A 12 2.588 0.102 3.411 1.00 15.00 C ATOM 229 SD MET A 12 1.302 0.630 4.571 1.00 15.00 S ATOM 230 CE MET A 12 1.748 2.383 4.623 1.00 15.00 C ATOM 0 H MET A 12 3.801 -0.329 1.620 1.00 15.00 H new ATOM 0 HA MET A 12 5.967 -0.342 3.664 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.881 0.051 5.116 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.272 1.305 3.956 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.530 0.691 2.496 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.433 -0.940 3.130 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.856 2.980 4.811 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.472 2.551 5.420 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.185 2.676 3.668 1.00 15.00 H new ATOM 240 N LYS A 13 3.858 -2.801 3.256 1.00 15.00 N ATOM 241 CA LYS A 13 3.675 -4.228 3.618 1.00 15.00 C ATOM 242 C LYS A 13 4.856 -5.004 3.038 1.00 15.00 C ATOM 243 O LYS A 13 5.121 -6.138 3.386 1.00 15.00 O ATOM 244 CB LYS A 13 2.376 -4.662 2.950 1.00 15.00 C ATOM 245 CG LYS A 13 1.276 -3.607 3.125 1.00 15.00 C ATOM 246 CD LYS A 13 1.281 -2.991 4.532 1.00 15.00 C ATOM 247 CE LYS A 13 0.449 -3.862 5.478 1.00 15.00 C ATOM 248 NZ LYS A 13 1.355 -4.167 6.619 1.00 15.00 N ATOM 0 H LYS A 13 3.226 -2.449 2.537 1.00 15.00 H new ATOM 0 HA LYS A 13 3.630 -4.399 4.694 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.551 -4.834 1.888 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.045 -5.609 3.376 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.410 -2.818 2.385 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.304 -4.062 2.933 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.304 -2.910 4.901 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.873 -1.981 4.499 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.445 -3.337 5.814 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.116 -4.775 4.984 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.798 -4.239 7.495 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.843 -5.069 6.444 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.058 -3.407 6.717 1.00 15.00 H new ATOM 262 N PHE A 14 5.573 -4.361 2.156 1.00 15.00 N ATOM 263 CA PHE A 14 6.760 -4.975 1.522 1.00 15.00 C ATOM 264 C PHE A 14 7.919 -4.951 2.514 1.00 15.00 C ATOM 265 O PHE A 14 8.902 -5.650 2.362 1.00 15.00 O ATOM 266 CB PHE A 14 7.040 -4.063 0.326 1.00 15.00 C ATOM 267 CG PHE A 14 7.211 -4.894 -0.923 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.199 -5.774 -1.322 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.382 -4.783 -1.682 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.357 -6.544 -2.480 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.541 -5.553 -2.840 1.00 15.00 C ATOM 272 CZ PHE A 14 7.529 -6.434 -3.240 1.00 15.00 C ATOM 0 H PHE A 14 5.374 -3.410 1.845 1.00 15.00 H new ATOM 0 HA PHE A 14 6.618 -6.013 1.222 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.219 -3.358 0.195 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.939 -3.475 0.508 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.296 -5.859 -0.736 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.163 -4.103 -1.374 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.576 -7.223 -2.788 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.445 -5.468 -3.425 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.652 -7.028 -4.133 1.00 15.00 H new ATOM 282 N LYS A 15 7.795 -4.154 3.542 1.00 15.00 N ATOM 283 CA LYS A 15 8.868 -4.078 4.567 1.00 15.00 C ATOM 284 C LYS A 15 8.243 -3.990 5.957 1.00 15.00 C ATOM 285 O LYS A 15 8.913 -3.746 6.942 1.00 15.00 O ATOM 286 CB LYS A 15 9.661 -2.806 4.253 1.00 15.00 C ATOM 287 CG LYS A 15 8.711 -1.629 4.003 1.00 15.00 C ATOM 288 CD LYS A 15 9.102 -0.930 2.701 1.00 15.00 C ATOM 289 CE LYS A 15 10.540 -0.412 2.801 1.00 15.00 C ATOM 290 NZ LYS A 15 10.828 0.184 1.467 1.00 15.00 N ATOM 0 H LYS A 15 6.991 -3.550 3.714 1.00 15.00 H new ATOM 0 HA LYS A 15 9.512 -4.957 4.551 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.328 -2.572 5.083 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.287 -2.968 3.376 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.682 -1.984 3.944 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.758 -0.926 4.835 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.013 -1.623 1.865 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.421 -0.102 2.503 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.638 0.329 3.594 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.235 -1.219 3.031 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.797 0.561 1.457 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.733 -0.546 0.733 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.155 0.954 1.278 1.00 15.00 H new ATOM 304 N LYS A 16 6.955 -4.176 6.036 1.00 15.00 N ATOM 305 CA LYS A 16 6.255 -4.099 7.333 1.00 15.00 C ATOM 306 C LYS A 16 6.851 -5.091 8.335 1.00 15.00 C ATOM 307 O LYS A 16 7.717 -5.854 7.940 1.00 15.00 O ATOM 308 CB LYS A 16 4.797 -4.421 6.991 1.00 15.00 C ATOM 309 CG LYS A 16 4.691 -5.813 6.363 1.00 15.00 C ATOM 310 CD LYS A 16 4.953 -6.871 7.427 1.00 15.00 C ATOM 311 CE LYS A 16 3.907 -7.984 7.323 1.00 15.00 C ATOM 312 NZ LYS A 16 4.332 -8.801 6.153 1.00 15.00 N ATOM 313 OXT LYS A 16 6.430 -5.072 9.480 1.00 15.00 O ATOM 0 H LYS A 16 6.354 -4.381 5.238 1.00 15.00 H new ATOM 0 HA LYS A 16 6.349 -3.124 7.812 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.187 -4.374 7.893 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.405 -3.673 6.302 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.700 -5.954 5.931 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.411 -5.913 5.550 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.953 -7.287 7.301 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.919 -6.419 8.418 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.876 -8.583 8.233 1.00 15.00 H new ATOM 0 HE3 LYS A 16 2.908 -7.574 7.177 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.553 -8.856 5.466 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.159 -8.359 5.703 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.581 -9.759 6.471 1.00 15.00 H new TER 327 LYS A 16