USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 Single : A 1 ILE N :NH3+ -142:sc=-0.00701 (180deg=-0.602) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.989 3.436 3.875 1.00 0.00 N ATOM 2 CA ILE A 1 -7.607 2.079 3.837 1.00 0.00 C ATOM 3 C ILE A 1 -8.334 1.865 2.506 1.00 0.00 C ATOM 4 O ILE A 1 -8.524 2.787 1.738 1.00 0.00 O ATOM 5 CB ILE A 1 -8.602 2.063 4.997 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.843 2.184 6.321 1.00 0.00 C ATOM 7 CG2 ILE A 1 -9.384 0.749 4.979 1.00 0.00 C ATOM 8 CD1 ILE A 1 -8.325 3.427 7.073 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.066 3.384 4.351 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.858 3.785 2.904 1.00 0.00 H new ATOM 0 H3 ILE A 1 -7.611 4.086 4.396 1.00 0.00 H new ATOM 0 HA ILE A 1 -6.864 1.286 3.925 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.293 2.900 4.895 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.005 1.293 6.928 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.771 2.252 6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -10.094 0.737 5.806 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -9.924 0.660 4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -8.693 -0.087 5.082 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.785 3.514 8.016 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -8.141 4.314 6.466 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -9.393 3.340 7.273 1.00 0.00 H new ATOM 22 N LEU A 2 -8.740 0.656 2.229 1.00 0.00 N ATOM 23 CA LEU A 2 -9.452 0.385 0.948 1.00 0.00 C ATOM 24 C LEU A 2 -8.521 0.643 -0.236 1.00 0.00 C ATOM 25 O LEU A 2 -8.330 1.765 -0.660 1.00 0.00 O ATOM 26 CB LEU A 2 -10.629 1.360 0.931 1.00 0.00 C ATOM 27 CG LEU A 2 -11.870 0.654 0.381 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.791 0.266 1.540 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.614 1.597 -0.566 1.00 0.00 C ATOM 0 H LEU A 2 -8.610 -0.155 2.834 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.784 -0.650 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.824 1.729 1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.388 2.227 0.315 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.569 -0.243 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.675 -0.237 1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.261 -0.405 2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.093 1.163 2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.498 1.095 -0.959 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.916 2.493 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.959 1.876 -1.391 1.00 0.00 H new ATOM 41 N LYS A 3 -7.942 -0.393 -0.772 1.00 0.00 N ATOM 42 CA LYS A 3 -7.019 -0.218 -1.930 1.00 0.00 C ATOM 43 C LYS A 3 -6.432 -1.569 -2.350 1.00 0.00 C ATOM 44 O LYS A 3 -5.272 -1.845 -2.119 1.00 0.00 O ATOM 45 CB LYS A 3 -5.916 0.712 -1.423 1.00 0.00 C ATOM 46 CG LYS A 3 -5.455 0.250 -0.040 1.00 0.00 C ATOM 47 CD LYS A 3 -4.424 1.238 0.510 1.00 0.00 C ATOM 48 CE LYS A 3 -3.028 0.845 0.020 1.00 0.00 C ATOM 49 NZ LYS A 3 -2.587 1.984 -0.832 1.00 0.00 N ATOM 0 H LYS A 3 -8.067 -1.356 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.527 0.192 -2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.076 0.710 -2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.285 1.737 -1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.308 0.184 0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.020 -0.748 -0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.664 2.250 0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.451 1.240 1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.345 0.689 0.855 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.056 -0.085 -0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.636 1.790 -1.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.252 2.104 -1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.564 2.854 -0.263 1.00 0.00 H new ATOM 63 N LYS A 4 -7.229 -2.399 -2.980 1.00 0.00 N ATOM 64 CA LYS A 4 -6.754 -3.724 -3.441 1.00 0.00 C ATOM 65 C LYS A 4 -5.706 -4.285 -2.488 1.00 0.00 C ATOM 66 O LYS A 4 -4.551 -4.445 -2.828 1.00 0.00 O ATOM 67 CB LYS A 4 -6.174 -3.468 -4.825 1.00 0.00 C ATOM 68 CG LYS A 4 -7.010 -2.420 -5.570 1.00 0.00 C ATOM 69 CD LYS A 4 -7.242 -2.883 -7.010 1.00 0.00 C ATOM 70 CE LYS A 4 -8.740 -2.849 -7.322 1.00 0.00 C ATOM 71 NZ LYS A 4 -8.867 -3.482 -8.664 1.00 0.00 N ATOM 0 H LYS A 4 -8.207 -2.201 -3.194 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.553 -4.465 -3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.143 -3.124 -4.736 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.152 -4.397 -5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.965 -2.275 -5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.497 -1.458 -5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.701 -2.238 -7.702 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.854 -3.893 -7.146 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.312 -3.395 -6.572 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.119 -1.827 -7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.867 -3.496 -8.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.317 -2.937 -9.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.505 -4.456 -8.624 1.00 0.00 H new ATOM 85 N TRP A 5 -6.116 -4.582 -1.293 1.00 0.00 N ATOM 86 CA TRP A 5 -5.167 -5.139 -0.288 1.00 0.00 C ATOM 87 C TRP A 5 -3.948 -4.224 -0.150 1.00 0.00 C ATOM 88 O TRP A 5 -3.099 -4.183 -1.019 1.00 0.00 O ATOM 89 CB TRP A 5 -4.754 -6.500 -0.843 1.00 0.00 C ATOM 90 CG TRP A 5 -5.688 -7.550 -0.338 1.00 0.00 C ATOM 91 CD1 TRP A 5 -6.535 -8.274 -1.104 1.00 0.00 C ATOM 92 CD2 TRP A 5 -5.884 -8.007 1.031 1.00 0.00 C ATOM 93 NE1 TRP A 5 -7.239 -9.145 -0.292 1.00 0.00 N ATOM 94 CE2 TRP A 5 -6.872 -9.018 1.034 1.00 0.00 C ATOM 95 CE3 TRP A 5 -5.304 -7.641 2.258 1.00 0.00 C ATOM 96 CZ2 TRP A 5 -7.271 -9.647 2.214 1.00 0.00 C ATOM 97 CZ3 TRP A 5 -5.702 -8.273 3.448 1.00 0.00 C ATOM 98 CH2 TRP A 5 -6.684 -9.273 3.425 1.00 0.00 C ATOM 0 H TRP A 5 -7.074 -4.464 -0.963 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.616 -5.223 0.702 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.768 -6.479 -1.933 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -3.732 -6.732 -0.542 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.644 -8.187 -2.175 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -7.943 -9.801 -0.631 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.548 -6.870 2.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -8.028 -10.417 2.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.249 -7.987 4.386 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.987 -9.754 4.343 1.00 0.00 H new ATOM 109 N PRO A 6 -3.902 -3.519 0.946 1.00 0.00 N ATOM 110 CA PRO A 6 -2.776 -2.591 1.210 1.00 0.00 C ATOM 111 C PRO A 6 -1.507 -3.375 1.548 1.00 0.00 C ATOM 112 O PRO A 6 -1.170 -3.569 2.699 1.00 0.00 O ATOM 113 CB PRO A 6 -3.252 -1.782 2.411 1.00 0.00 C ATOM 114 CG PRO A 6 -4.255 -2.656 3.096 1.00 0.00 C ATOM 115 CD PRO A 6 -4.887 -3.519 2.034 1.00 0.00 C ATOM 0 HA PRO A 6 -2.527 -1.965 0.354 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.423 -1.537 3.075 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.699 -0.838 2.099 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.775 -3.271 3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.009 -2.054 3.602 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.078 -4.528 2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.844 -3.113 1.706 1.00 0.00 H new ATOM 123 N TRP A 7 -0.802 -3.828 0.549 1.00 0.00 N ATOM 124 CA TRP A 7 0.446 -4.602 0.805 1.00 0.00 C ATOM 125 C TRP A 7 1.619 -3.975 0.053 1.00 0.00 C ATOM 126 O TRP A 7 2.277 -4.615 -0.743 1.00 0.00 O ATOM 127 CB TRP A 7 0.161 -6.002 0.274 1.00 0.00 C ATOM 128 CG TRP A 7 0.063 -6.960 1.417 1.00 0.00 C ATOM 129 CD1 TRP A 7 -1.091 -7.372 1.988 1.00 0.00 C ATOM 130 CD2 TRP A 7 1.138 -7.631 2.136 1.00 0.00 C ATOM 131 NE1 TRP A 7 -0.793 -8.253 3.012 1.00 0.00 N ATOM 132 CE2 TRP A 7 0.568 -8.444 3.143 1.00 0.00 C ATOM 133 CE3 TRP A 7 2.540 -7.611 2.013 1.00 0.00 C ATOM 134 CZ2 TRP A 7 1.359 -9.213 3.997 1.00 0.00 C ATOM 135 CZ3 TRP A 7 3.339 -8.384 2.872 1.00 0.00 C ATOM 136 CH2 TRP A 7 2.750 -9.183 3.862 1.00 0.00 C ATOM 0 H TRP A 7 -1.036 -3.696 -0.435 1.00 0.00 H new ATOM 0 HA TRP A 7 0.714 -4.614 1.862 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.768 -6.004 -0.296 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.954 -6.312 -0.407 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.083 -7.064 1.693 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.493 -8.706 3.599 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.004 -6.998 1.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.900 -9.827 4.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.414 -8.363 2.769 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.370 -9.774 4.519 1.00 0.00 H new ATOM 147 N TRP A 8 1.879 -2.728 0.304 1.00 0.00 N ATOM 148 CA TRP A 8 3.005 -2.042 -0.385 1.00 0.00 C ATOM 149 C TRP A 8 4.078 -1.639 0.630 1.00 0.00 C ATOM 150 O TRP A 8 3.858 -0.774 1.455 1.00 0.00 O ATOM 151 CB TRP A 8 2.383 -0.803 -1.028 1.00 0.00 C ATOM 152 CG TRP A 8 3.223 -0.371 -2.187 1.00 0.00 C ATOM 153 CD1 TRP A 8 4.010 0.729 -2.209 1.00 0.00 C ATOM 154 CD2 TRP A 8 3.374 -1.010 -3.487 1.00 0.00 C ATOM 155 NE1 TRP A 8 4.635 0.806 -3.443 1.00 0.00 N ATOM 156 CE2 TRP A 8 4.273 -0.244 -4.264 1.00 0.00 C ATOM 157 CE3 TRP A 8 2.822 -2.169 -4.061 1.00 0.00 C ATOM 158 CZ2 TRP A 8 4.614 -0.615 -5.565 1.00 0.00 C ATOM 159 CZ3 TRP A 8 3.161 -2.545 -5.371 1.00 0.00 C ATOM 160 CH2 TRP A 8 4.056 -1.769 -6.122 1.00 0.00 C ATOM 0 H TRP A 8 1.357 -2.148 0.961 1.00 0.00 H new ATOM 0 HA TRP A 8 3.489 -2.683 -1.122 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.369 -1.023 -1.362 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.310 0.002 -0.297 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.131 1.432 -1.398 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.283 1.547 -3.712 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.133 -2.774 -3.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.305 -0.014 -6.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.730 -3.436 -5.802 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.314 -2.063 -7.129 1.00 0.00 H new ATOM 171 N PRO A 9 5.209 -2.284 0.534 1.00 0.00 N ATOM 172 CA PRO A 9 6.333 -1.996 1.450 1.00 0.00 C ATOM 173 C PRO A 9 7.174 -0.830 0.928 1.00 0.00 C ATOM 174 O PRO A 9 8.362 -0.749 1.168 1.00 0.00 O ATOM 175 CB PRO A 9 7.132 -3.292 1.436 1.00 0.00 C ATOM 176 CG PRO A 9 6.813 -3.952 0.124 1.00 0.00 C ATOM 177 CD PRO A 9 5.544 -3.337 -0.423 1.00 0.00 C ATOM 0 HA PRO A 9 6.009 -1.704 2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.200 -3.094 1.525 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.855 -3.932 2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.635 -3.815 -0.579 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.686 -5.026 0.261 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.698 -2.931 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.745 -4.075 -0.498 1.00 0.00 H new ATOM 185 N TRP A 10 6.563 0.067 0.215 1.00 0.00 N ATOM 186 CA TRP A 10 7.309 1.229 -0.330 1.00 0.00 C ATOM 187 C TRP A 10 6.917 2.507 0.410 1.00 0.00 C ATOM 188 O TRP A 10 7.753 3.289 0.817 1.00 0.00 O ATOM 189 CB TRP A 10 6.882 1.304 -1.792 1.00 0.00 C ATOM 190 CG TRP A 10 8.088 1.386 -2.661 1.00 0.00 C ATOM 191 CD1 TRP A 10 8.929 2.443 -2.743 1.00 0.00 C ATOM 192 CD2 TRP A 10 8.597 0.385 -3.573 1.00 0.00 C ATOM 193 NE1 TRP A 10 9.928 2.144 -3.656 1.00 0.00 N ATOM 194 CE2 TRP A 10 9.764 0.881 -4.195 1.00 0.00 C ATOM 195 CE3 TRP A 10 8.154 -0.900 -3.911 1.00 0.00 C ATOM 196 CZ2 TRP A 10 10.472 0.123 -5.128 1.00 0.00 C ATOM 197 CZ3 TRP A 10 8.862 -1.670 -4.851 1.00 0.00 C ATOM 198 CH2 TRP A 10 10.018 -1.158 -5.459 1.00 0.00 C ATOM 0 H TRP A 10 5.570 0.045 -0.016 1.00 0.00 H new ATOM 0 HA TRP A 10 8.388 1.122 -0.219 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.291 0.426 -2.054 1.00 0.00 H new ATOM 0 HB3 TRP A 10 6.247 2.175 -1.952 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.837 3.366 -2.189 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.690 2.777 -3.900 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.265 -1.301 -3.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.363 0.522 -5.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 8.514 -2.660 -5.106 1.00 0.00 H new ATOM 0 HH2 TRP A 10 10.557 -1.752 -6.182 1.00 0.00 H new ATOM 209 N ARG A 11 5.646 2.721 0.589 1.00 0.00 N ATOM 210 CA ARG A 11 5.182 3.942 1.302 1.00 0.00 C ATOM 211 C ARG A 11 4.430 3.547 2.570 1.00 0.00 C ATOM 212 O ARG A 11 3.266 3.854 2.741 1.00 0.00 O ATOM 213 CB ARG A 11 4.253 4.651 0.318 1.00 0.00 C ATOM 214 CG ARG A 11 5.004 5.797 -0.359 1.00 0.00 C ATOM 215 CD ARG A 11 4.720 7.104 0.387 1.00 0.00 C ATOM 216 NE ARG A 11 4.970 8.179 -0.613 1.00 0.00 N ATOM 217 CZ ARG A 11 4.126 9.166 -0.733 1.00 0.00 C ATOM 218 NH1 ARG A 11 3.376 9.509 0.278 1.00 0.00 N ATOM 219 NH2 ARG A 11 4.033 9.812 -1.862 1.00 0.00 N ATOM 0 H ARG A 11 4.903 2.099 0.270 1.00 0.00 H new ATOM 0 HA ARG A 11 6.007 4.585 1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.893 3.946 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.377 5.035 0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.075 5.593 -0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.693 5.885 -1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.693 7.135 0.752 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.370 7.213 1.255 1.00 0.00 H new ATOM 0 HE ARG A 11 5.801 8.143 -1.204 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.450 9.005 1.162 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.716 10.281 0.185 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.621 9.545 -2.652 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.373 10.584 -1.955 1.00 0.00 H new ATOM 233 N ARG A 12 5.094 2.869 3.457 1.00 0.00 N ATOM 234 CA ARG A 12 4.435 2.443 4.724 1.00 0.00 C ATOM 235 C ARG A 12 5.423 1.658 5.594 1.00 0.00 C ATOM 236 O ARG A 12 5.374 0.447 5.668 1.00 0.00 O ATOM 237 CB ARG A 12 3.276 1.546 4.287 1.00 0.00 C ATOM 238 CG ARG A 12 2.083 1.762 5.220 1.00 0.00 C ATOM 239 CD ARG A 12 1.021 2.600 4.507 1.00 0.00 C ATOM 240 NE ARG A 12 0.105 3.059 5.587 1.00 0.00 N ATOM 241 CZ ARG A 12 -0.088 4.336 5.779 1.00 0.00 C ATOM 242 NH1 ARG A 12 -0.713 5.044 4.878 1.00 0.00 N ATOM 243 NH2 ARG A 12 0.340 4.903 6.873 1.00 0.00 N ATOM 0 H ARG A 12 6.070 2.588 3.362 1.00 0.00 H new ATOM 0 HA ARG A 12 4.092 3.291 5.317 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.993 1.774 3.259 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.583 0.500 4.309 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.663 0.801 5.519 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.407 2.265 6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.470 3.445 3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.488 2.010 3.761 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.371 2.376 6.177 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.051 4.600 4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.864 6.042 5.028 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.825 4.349 7.578 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.189 5.901 7.023 1.00 0.00 H new ATOM 257 N LYS A 13 6.319 2.341 6.253 1.00 0.00 N ATOM 258 CA LYS A 13 7.308 1.635 7.115 1.00 0.00 C ATOM 259 C LYS A 13 6.818 1.605 8.565 1.00 0.00 C ATOM 260 O LYS A 13 7.601 1.694 9.491 1.00 0.00 O ATOM 261 CB LYS A 13 8.593 2.457 6.999 1.00 0.00 C ATOM 262 CG LYS A 13 8.997 2.566 5.528 1.00 0.00 C ATOM 263 CD LYS A 13 10.506 2.798 5.428 1.00 0.00 C ATOM 264 CE LYS A 13 10.791 3.850 4.354 1.00 0.00 C ATOM 265 NZ LYS A 13 12.249 3.725 4.071 1.00 0.00 N ATOM 0 H LYS A 13 6.409 3.357 6.232 1.00 0.00 H new ATOM 0 HA LYS A 13 7.458 0.600 6.809 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.441 3.451 7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.391 1.986 7.573 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.723 1.655 4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.460 3.387 5.052 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.898 3.129 6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.013 1.865 5.181 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.198 3.670 3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.541 4.851 4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.522 4.415 3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.788 3.908 4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.456 2.764 3.732 1.00 0.00 H new HETATM 279 N NH2 A 14 5.541 1.482 8.804 1.00 0.00 N TER 282 NH2 A 14