USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 hydrogens (2 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 6 LYS NZ :NH3+ -138:sc= -0.23 (180deg=-2.41!) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 143:sc= -0.905 (180deg=-3.1!) USER MOD Single : A 1 LYS N :NH3+ 169:sc= -1.63! (180deg=-2.33!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -123:sc= -0.0361 (180deg=-0.504) USER MOD Single : A 12 HIS : no HD1:sc=-0.00106 X(o=-0.0011,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 LYS A 1 8.426 2.994 3.843 1.00 0.00 N ATOM 2 CA LYS A 1 9.520 3.638 3.059 1.00 0.00 C ATOM 3 C LYS A 1 10.603 2.610 2.717 1.00 0.00 C ATOM 4 O LYS A 1 11.729 2.707 3.160 1.00 0.00 O ATOM 5 CB LYS A 1 10.080 4.722 3.980 1.00 0.00 C ATOM 6 CG LYS A 1 10.615 5.881 3.139 1.00 0.00 C ATOM 7 CD LYS A 1 11.392 6.848 4.036 1.00 0.00 C ATOM 8 CE LYS A 1 10.413 7.635 4.910 1.00 0.00 C ATOM 9 NZ LYS A 1 11.092 7.764 6.230 1.00 0.00 N ATOM 0 H1 LYS A 1 7.796 3.727 4.227 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.882 2.360 3.224 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.836 2.446 4.626 1.00 0.00 H new ATOM 0 HA LYS A 1 9.165 4.049 2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.302 5.078 4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.877 4.311 4.600 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.263 5.502 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.790 6.402 2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.092 6.296 4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.982 7.532 3.426 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.198 8.613 4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.461 7.113 5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.481 8.293 6.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.278 6.817 6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.992 8.271 6.109 1.00 0.00 H new ATOM 25 N TRP A 2 10.266 1.627 1.927 1.00 0.00 N ATOM 26 CA TRP A 2 11.268 0.589 1.548 1.00 0.00 C ATOM 27 C TRP A 2 10.837 -0.101 0.252 1.00 0.00 C ATOM 28 O TRP A 2 11.138 0.356 -0.834 1.00 0.00 O ATOM 29 CB TRP A 2 11.270 -0.403 2.713 1.00 0.00 C ATOM 30 CG TRP A 2 12.115 -1.588 2.361 1.00 0.00 C ATOM 31 CD1 TRP A 2 11.662 -2.858 2.238 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.545 -1.636 2.087 1.00 0.00 C ATOM 33 NE1 TRP A 2 12.725 -3.681 1.909 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.906 -2.975 1.805 1.00 0.00 C ATOM 35 CE3 TRP A 2 14.554 -0.657 2.059 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.221 -3.329 1.503 1.00 0.00 C ATOM 37 CZ3 TRP A 2 15.879 -1.010 1.755 1.00 0.00 C ATOM 38 CH2 TRP A 2 16.212 -2.344 1.479 1.00 0.00 C ATOM 0 H TRP A 2 9.337 1.497 1.526 1.00 0.00 H new ATOM 0 HA TRP A 2 12.259 1.009 1.373 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.656 0.077 3.612 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.252 -0.722 2.934 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.639 -3.177 2.374 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.645 -4.687 1.761 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.309 0.373 2.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.472 -4.358 1.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 16.646 -0.250 1.734 1.00 0.00 H new ATOM 0 HH2 TRP A 2 17.233 -2.610 1.248 1.00 0.00 H new ATOM 49 N LYS A 3 10.126 -1.190 0.352 1.00 0.00 N ATOM 50 CA LYS A 3 9.671 -1.895 -0.877 1.00 0.00 C ATOM 51 C LYS A 3 8.302 -1.360 -1.304 1.00 0.00 C ATOM 52 O LYS A 3 7.806 -0.396 -0.756 1.00 0.00 O ATOM 53 CB LYS A 3 9.571 -3.367 -0.477 1.00 0.00 C ATOM 54 CG LYS A 3 9.986 -4.248 -1.655 1.00 0.00 C ATOM 55 CD LYS A 3 11.369 -4.843 -1.385 1.00 0.00 C ATOM 56 CE LYS A 3 12.394 -4.199 -2.322 1.00 0.00 C ATOM 57 NZ LYS A 3 12.361 -5.028 -3.560 1.00 0.00 N ATOM 0 H LYS A 3 9.841 -1.621 1.231 1.00 0.00 H new ATOM 0 HA LYS A 3 10.350 -1.750 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.212 -3.565 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.551 -3.604 -0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.257 -5.046 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.004 -3.661 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.653 -4.673 -0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.348 -5.922 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.136 -3.162 -2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.389 -4.195 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.039 -4.647 -4.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.617 -6.009 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.404 -5.007 -3.966 1.00 0.00 H new ATOM 71 N LEU A 4 7.684 -1.980 -2.269 1.00 0.00 N ATOM 72 CA LEU A 4 6.345 -1.506 -2.719 1.00 0.00 C ATOM 73 C LEU A 4 5.277 -1.927 -1.706 1.00 0.00 C ATOM 74 O LEU A 4 4.101 -1.673 -1.886 1.00 0.00 O ATOM 75 CB LEU A 4 6.108 -2.191 -4.065 1.00 0.00 C ATOM 76 CG LEU A 4 7.327 -1.997 -4.969 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.045 -2.609 -6.341 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.614 -0.502 -5.128 1.00 0.00 C ATOM 0 H LEU A 4 8.047 -2.794 -2.766 1.00 0.00 H new ATOM 0 HA LEU A 4 6.297 -0.421 -2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.922 -3.254 -3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.220 -1.776 -4.543 1.00 0.00 H new ATOM 0 HG LEU A 4 8.192 -2.487 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.913 -2.471 -6.986 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.841 -3.674 -6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.180 -2.119 -6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.483 -0.365 -5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.750 -0.011 -5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.815 -0.064 -4.150 1.00 0.00 H new ATOM 90 N PHE A 5 5.675 -2.571 -0.642 1.00 0.00 N ATOM 91 CA PHE A 5 4.681 -3.007 0.378 1.00 0.00 C ATOM 92 C PHE A 5 3.937 -1.799 0.936 1.00 0.00 C ATOM 93 O PHE A 5 2.771 -1.870 1.273 1.00 0.00 O ATOM 94 CB PHE A 5 5.499 -3.690 1.473 1.00 0.00 C ATOM 95 CG PHE A 5 4.822 -4.981 1.864 1.00 0.00 C ATOM 96 CD1 PHE A 5 3.426 -5.068 1.840 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.588 -6.090 2.246 1.00 0.00 C ATOM 98 CE1 PHE A 5 2.793 -6.263 2.197 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.953 -7.286 2.605 1.00 0.00 C ATOM 100 CZ PHE A 5 3.557 -7.372 2.580 1.00 0.00 C ATOM 0 H PHE A 5 6.644 -2.813 -0.436 1.00 0.00 H new ATOM 0 HA PHE A 5 3.930 -3.677 -0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.510 -3.888 1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.588 -3.035 2.340 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.837 -4.212 1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.666 -6.023 2.264 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.715 -6.330 2.177 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.541 -8.142 2.901 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.068 -8.295 2.856 1.00 0.00 H new ATOM 110 N LYS A 6 4.602 -0.690 1.027 1.00 0.00 N ATOM 111 CA LYS A 6 3.939 0.533 1.553 1.00 0.00 C ATOM 112 C LYS A 6 2.848 0.978 0.592 1.00 0.00 C ATOM 113 O LYS A 6 2.010 1.796 0.914 1.00 0.00 O ATOM 114 CB LYS A 6 5.043 1.584 1.639 1.00 0.00 C ATOM 115 CG LYS A 6 5.123 2.094 3.073 1.00 0.00 C ATOM 116 CD LYS A 6 5.380 3.601 3.074 1.00 0.00 C ATOM 117 CE LYS A 6 4.883 4.201 4.392 1.00 0.00 C ATOM 118 NZ LYS A 6 3.399 4.067 4.341 1.00 0.00 N ATOM 0 H LYS A 6 5.579 -0.574 0.760 1.00 0.00 H new ATOM 0 HA LYS A 6 3.468 0.367 2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.998 1.154 1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.834 2.408 0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.194 1.874 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.922 1.579 3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.445 3.800 2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.868 4.069 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.298 3.670 5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.182 5.245 4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.959 4.938 4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.098 3.907 3.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.103 3.262 4.929 1.00 0.00 H new ATOM 132 N LYS A 7 2.849 0.438 -0.589 1.00 0.00 N ATOM 133 CA LYS A 7 1.809 0.817 -1.577 1.00 0.00 C ATOM 134 C LYS A 7 0.686 -0.222 -1.571 1.00 0.00 C ATOM 135 O LYS A 7 -0.326 -0.066 -2.224 1.00 0.00 O ATOM 136 CB LYS A 7 2.529 0.832 -2.926 1.00 0.00 C ATOM 137 CG LYS A 7 1.742 1.686 -3.922 1.00 0.00 C ATOM 138 CD LYS A 7 2.641 2.045 -5.108 1.00 0.00 C ATOM 139 CE LYS A 7 1.928 3.062 -6.001 1.00 0.00 C ATOM 140 NZ LYS A 7 2.032 4.354 -5.269 1.00 0.00 N ATOM 0 H LYS A 7 3.527 -0.251 -0.914 1.00 0.00 H new ATOM 0 HA LYS A 7 1.352 1.782 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.536 1.231 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.632 -0.185 -3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.864 1.142 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.384 2.593 -3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.584 2.458 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.881 1.149 -5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.399 3.125 -6.982 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.887 2.783 -6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.080 4.739 -5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.503 4.198 -4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.587 5.029 -5.833 1.00 0.00 H new ATOM 154 N ILE A 8 0.863 -1.284 -0.834 1.00 0.00 N ATOM 155 CA ILE A 8 -0.185 -2.343 -0.774 1.00 0.00 C ATOM 156 C ILE A 8 -1.233 -2.000 0.282 1.00 0.00 C ATOM 157 O ILE A 8 -2.409 -1.889 -0.003 1.00 0.00 O ATOM 158 CB ILE A 8 0.569 -3.621 -0.401 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.296 -4.157 -1.639 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.417 -4.674 0.114 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.289 -4.811 -2.590 1.00 0.00 C ATOM 0 H ILE A 8 1.692 -1.465 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.721 -2.448 -1.717 1.00 0.00 H new ATOM 0 HB ILE A 8 1.294 -3.400 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.815 -3.344 -2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.053 -4.882 -1.342 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.125 -5.582 0.378 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.932 -4.290 0.994 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.147 -4.900 -0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.811 -5.190 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.210 -5.635 -2.081 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.452 -4.073 -2.899 1.00 0.00 H new ATOM 173 N LYS A 9 -0.812 -1.837 1.497 1.00 0.00 N ATOM 174 CA LYS A 9 -1.777 -1.506 2.585 1.00 0.00 C ATOM 175 C LYS A 9 -2.599 -0.275 2.197 1.00 0.00 C ATOM 176 O LYS A 9 -3.682 -0.049 2.700 1.00 0.00 O ATOM 177 CB LYS A 9 -0.911 -1.263 3.838 1.00 0.00 C ATOM 178 CG LYS A 9 -0.721 0.238 4.106 1.00 0.00 C ATOM 179 CD LYS A 9 0.195 0.840 3.041 1.00 0.00 C ATOM 180 CE LYS A 9 1.211 1.770 3.710 1.00 0.00 C ATOM 181 NZ LYS A 9 1.827 0.954 4.793 1.00 0.00 N ATOM 0 H LYS A 9 0.161 -1.918 1.791 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.499 -2.302 2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.380 -1.732 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.062 -1.737 3.707 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.686 0.744 4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.291 0.389 5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.712 0.047 2.500 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.394 1.393 2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.962 2.112 2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.726 2.659 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.838 1.187 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.353 1.160 5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.721 -0.056 4.570 1.00 0.00 H new ATOM 195 N PHE A 10 -2.093 0.510 1.296 1.00 0.00 N ATOM 196 CA PHE A 10 -2.839 1.723 0.855 1.00 0.00 C ATOM 197 C PHE A 10 -3.754 1.358 -0.308 1.00 0.00 C ATOM 198 O PHE A 10 -4.732 2.024 -0.587 1.00 0.00 O ATOM 199 CB PHE A 10 -1.763 2.718 0.412 1.00 0.00 C ATOM 200 CG PHE A 10 -2.391 3.801 -0.436 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.079 4.856 0.172 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.285 3.746 -1.831 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.662 5.858 -0.616 1.00 0.00 C ATOM 204 CE2 PHE A 10 -2.866 4.746 -2.619 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.554 5.802 -2.011 1.00 0.00 C ATOM 0 H PHE A 10 -1.191 0.367 0.841 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.466 2.142 1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.280 3.159 1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.988 2.202 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.161 4.899 1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.754 2.931 -2.300 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.194 6.673 -0.148 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.783 4.703 -3.695 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.002 6.575 -2.618 1.00 0.00 H new ATOM 215 N LEU A 11 -3.442 0.290 -0.976 1.00 0.00 N ATOM 216 CA LEU A 11 -4.285 -0.153 -2.120 1.00 0.00 C ATOM 217 C LEU A 11 -5.369 -1.107 -1.620 1.00 0.00 C ATOM 218 O LEU A 11 -6.298 -1.440 -2.328 1.00 0.00 O ATOM 219 CB LEU A 11 -3.323 -0.874 -3.064 1.00 0.00 C ATOM 220 CG LEU A 11 -2.767 0.118 -4.089 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.788 -0.603 -5.018 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.919 0.698 -4.914 1.00 0.00 C ATOM 0 H LEU A 11 -2.634 -0.301 -0.780 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.790 0.676 -2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.507 -1.321 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.839 -1.687 -3.574 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.249 0.924 -3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.392 0.103 -5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.968 -1.017 -4.432 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.306 -1.409 -5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.524 1.404 -5.644 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.437 -0.109 -5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.617 1.212 -4.253 1.00 0.00 H new ATOM 234 N HIS A 12 -5.252 -1.544 -0.399 1.00 0.00 N ATOM 235 CA HIS A 12 -6.262 -2.470 0.170 1.00 0.00 C ATOM 236 C HIS A 12 -7.361 -1.674 0.866 1.00 0.00 C ATOM 237 O HIS A 12 -8.524 -2.021 0.828 1.00 0.00 O ATOM 238 CB HIS A 12 -5.480 -3.304 1.179 1.00 0.00 C ATOM 239 CG HIS A 12 -4.857 -4.485 0.485 1.00 0.00 C ATOM 240 ND1 HIS A 12 -4.711 -5.717 1.103 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.331 -4.634 -0.775 1.00 0.00 C ATOM 242 CE1 HIS A 12 -4.121 -6.545 0.223 1.00 0.00 C ATOM 243 NE2 HIS A 12 -3.868 -5.936 -0.938 1.00 0.00 N ATOM 0 H HIS A 12 -4.491 -1.295 0.234 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.749 -3.086 -0.586 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.706 -2.695 1.647 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.142 -3.645 1.975 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.284 -3.858 -1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.881 -7.577 0.430 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.430 -6.339 -1.766 1.00 0.00 H new ATOM 251 N SER A 13 -6.986 -0.605 1.497 1.00 0.00 N ATOM 252 CA SER A 13 -7.988 0.241 2.207 1.00 0.00 C ATOM 253 C SER A 13 -8.739 1.116 1.210 1.00 0.00 C ATOM 254 O SER A 13 -9.946 1.243 1.257 1.00 0.00 O ATOM 255 CB SER A 13 -7.172 1.103 3.170 1.00 0.00 C ATOM 256 OG SER A 13 -7.618 0.873 4.500 1.00 0.00 O ATOM 0 H SER A 13 -6.023 -0.274 1.555 1.00 0.00 H new ATOM 0 HA SER A 13 -8.734 -0.356 2.731 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.112 0.862 3.083 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.282 2.157 2.915 1.00 0.00 H new ATOM 0 HG SER A 13 -7.095 1.423 5.120 1.00 0.00 H new ATOM 262 N ALA A 14 -8.026 1.713 0.311 1.00 0.00 N ATOM 263 CA ALA A 14 -8.676 2.589 -0.709 1.00 0.00 C ATOM 264 C ALA A 14 -9.157 1.756 -1.901 1.00 0.00 C ATOM 265 O ALA A 14 -9.292 2.256 -3.001 1.00 0.00 O ATOM 266 CB ALA A 14 -7.585 3.567 -1.144 1.00 0.00 C ATOM 0 H ALA A 14 -7.012 1.637 0.231 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.551 3.103 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.985 4.247 -1.896 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.244 4.139 -0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.747 3.013 -1.566 1.00 0.00 H new ATOM 272 N LYS A 15 -9.414 0.493 -1.697 1.00 0.00 N ATOM 273 CA LYS A 15 -9.882 -0.360 -2.825 1.00 0.00 C ATOM 274 C LYS A 15 -11.042 0.319 -3.558 1.00 0.00 C ATOM 275 O LYS A 15 -11.712 1.178 -3.020 1.00 0.00 O ATOM 276 CB LYS A 15 -10.349 -1.660 -2.173 1.00 0.00 C ATOM 277 CG LYS A 15 -10.027 -2.835 -3.095 1.00 0.00 C ATOM 278 CD LYS A 15 -9.110 -3.817 -2.366 1.00 0.00 C ATOM 279 CE LYS A 15 -8.623 -4.886 -3.346 1.00 0.00 C ATOM 280 NZ LYS A 15 -7.196 -5.117 -2.985 1.00 0.00 N ATOM 0 H LYS A 15 -9.320 0.016 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.098 -0.533 -3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.857 -1.794 -1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.421 -1.618 -1.980 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.946 -3.336 -3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.544 -2.476 -4.004 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.259 -3.287 -1.938 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.644 -4.284 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.207 -5.802 -3.254 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.720 -4.549 -4.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.791 -5.839 -3.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.664 -4.230 -3.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.136 -5.444 -1.999 1.00 0.00 H new ATOM 294 N LYS A 16 -11.282 -0.061 -4.783 1.00 0.00 N ATOM 295 CA LYS A 16 -12.400 0.561 -5.548 1.00 0.00 C ATOM 296 C LYS A 16 -13.713 -0.155 -5.226 1.00 0.00 C ATOM 297 O LYS A 16 -13.990 -1.224 -5.733 1.00 0.00 O ATOM 298 CB LYS A 16 -12.030 0.371 -7.020 1.00 0.00 C ATOM 299 CG LYS A 16 -10.769 1.179 -7.335 1.00 0.00 C ATOM 300 CD LYS A 16 -10.453 1.072 -8.828 1.00 0.00 C ATOM 301 CE LYS A 16 -9.477 2.182 -9.225 1.00 0.00 C ATOM 302 NZ LYS A 16 -8.141 1.525 -9.259 1.00 0.00 N ATOM 0 H LYS A 16 -10.754 -0.774 -5.286 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.539 1.613 -5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.861 -0.685 -7.231 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.852 0.695 -7.658 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.915 2.223 -7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.930 0.807 -6.747 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.020 0.096 -9.050 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.370 1.154 -9.411 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.734 2.605 -10.196 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.496 3.001 -8.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.417 2.223 -9.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.921 1.138 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.151 0.754 -9.957 1.00 0.00 H new ATOM 316 N PHE A 17 -14.522 0.426 -4.384 1.00 0.00 N ATOM 317 CA PHE A 17 -15.815 -0.222 -4.029 1.00 0.00 C ATOM 318 C PHE A 17 -16.898 0.192 -5.029 1.00 0.00 C ATOM 319 O PHE A 17 -17.895 -0.485 -5.186 1.00 0.00 O ATOM 320 CB PHE A 17 -16.147 0.299 -2.632 1.00 0.00 C ATOM 321 CG PHE A 17 -17.070 -0.673 -1.939 1.00 0.00 C ATOM 322 CD1 PHE A 17 -16.567 -1.874 -1.428 1.00 0.00 C ATOM 323 CD2 PHE A 17 -18.431 -0.370 -1.806 1.00 0.00 C ATOM 324 CE1 PHE A 17 -17.425 -2.775 -0.783 1.00 0.00 C ATOM 325 CE2 PHE A 17 -19.288 -1.270 -1.163 1.00 0.00 C ATOM 326 CZ PHE A 17 -18.785 -2.472 -0.651 1.00 0.00 C ATOM 0 H PHE A 17 -14.344 1.320 -3.927 1.00 0.00 H new ATOM 0 HA PHE A 17 -15.756 -1.310 -4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.233 0.425 -2.052 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.619 1.279 -2.700 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -15.517 -2.107 -1.531 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -18.819 0.558 -2.200 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -17.037 -3.702 -0.388 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -20.338 -1.037 -1.062 1.00 0.00 H new ATOM 0 HZ PHE A 17 -19.447 -3.166 -0.154 1.00 0.00 H new HETATM 336 N NH2 A 18 -16.741 1.286 -5.721 1.00 0.00 N TER 339 NH2 A 18