USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 Single : A 2 MET CE :methyl -161:sc= -0.103 (180deg=-0.546) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= 1.25 (180deg=1.05) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc=-0.00995 (180deg=-0.197) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= 1.23 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -12.901 14.539 -0.757 1.00 0.00 N ATOM 2 CA PRO A 1 -12.064 13.820 -1.684 1.00 0.00 C ATOM 3 C PRO A 1 -12.671 12.460 -1.958 1.00 0.00 C ATOM 4 O PRO A 1 -13.714 12.121 -1.404 1.00 0.00 O ATOM 5 CB PRO A 1 -10.675 13.656 -1.074 1.00 0.00 C ATOM 6 CG PRO A 1 -10.826 14.149 0.332 1.00 0.00 C ATOM 7 CD PRO A 1 -12.013 15.096 0.328 1.00 0.00 C ATOM 0 H2 PRO A 1 -13.607 13.920 -0.359 1.00 0.00 H new ATOM 0 H3 PRO A 1 -13.398 15.291 -1.234 1.00 0.00 H new ATOM 0 HA PRO A 1 -11.986 14.371 -2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -10.351 12.616 -1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -9.930 14.235 -1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -10.993 13.319 1.019 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -9.922 14.660 0.664 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -12.519 15.110 1.293 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -11.709 16.120 0.112 1.00 0.00 H new ATOM 17 N MET A 2 -12.048 11.706 -2.836 1.00 0.00 N ATOM 18 CA MET A 2 -12.497 10.370 -3.162 1.00 0.00 C ATOM 19 C MET A 2 -11.605 9.365 -2.472 1.00 0.00 C ATOM 20 O MET A 2 -10.430 9.216 -2.853 1.00 0.00 O ATOM 21 CB MET A 2 -12.463 10.140 -4.678 1.00 0.00 C ATOM 22 CG MET A 2 -13.382 11.059 -5.467 1.00 0.00 C ATOM 23 SD MET A 2 -13.308 10.775 -7.256 1.00 0.00 S ATOM 24 CE MET A 2 -11.589 11.185 -7.607 1.00 0.00 C ATOM 0 H MET A 2 -11.215 12.002 -3.345 1.00 0.00 H new ATOM 0 HA MET A 2 -13.525 10.249 -2.821 1.00 0.00 H new ATOM 0 HB2 MET A 2 -11.441 10.275 -5.032 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.738 9.105 -4.884 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.407 10.918 -5.125 1.00 0.00 H new ATOM 0 HG3 MET A 2 -13.116 12.095 -5.258 1.00 0.00 H new ATOM 0 HE1 MET A 2 -11.473 11.387 -8.672 1.00 0.00 H new ATOM 0 HE2 MET A 2 -11.302 12.068 -7.037 1.00 0.00 H new ATOM 0 HE3 MET A 2 -10.950 10.348 -7.325 1.00 0.00 H new ATOM 34 N ALA A 3 -12.153 8.715 -1.446 1.00 0.00 N ATOM 35 CA ALA A 3 -11.466 7.718 -0.613 1.00 0.00 C ATOM 36 C ALA A 3 -10.356 8.351 0.227 1.00 0.00 C ATOM 37 O ALA A 3 -9.362 8.874 -0.306 1.00 0.00 O ATOM 38 CB ALA A 3 -10.943 6.534 -1.433 1.00 0.00 C ATOM 0 H ALA A 3 -13.119 8.870 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.212 7.320 0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.444 5.826 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.777 6.040 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -10.236 6.893 -2.180 1.00 0.00 H new ATOM 44 N ARG A 4 -10.533 8.331 1.529 1.00 0.00 N ATOM 45 CA ARG A 4 -9.548 8.883 2.437 1.00 0.00 C ATOM 46 C ARG A 4 -8.339 7.995 2.482 1.00 0.00 C ATOM 47 O ARG A 4 -7.231 8.397 2.091 1.00 0.00 O ATOM 48 CB ARG A 4 -10.124 9.086 3.839 1.00 0.00 C ATOM 49 CG ARG A 4 -11.190 10.165 3.920 1.00 0.00 C ATOM 50 CD ARG A 4 -11.692 10.341 5.340 1.00 0.00 C ATOM 51 NE ARG A 4 -10.611 10.717 6.270 1.00 0.00 N ATOM 52 CZ ARG A 4 -10.766 10.913 7.588 1.00 0.00 C ATOM 53 NH1 ARG A 4 -11.977 10.824 8.143 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 -9.707 11.187 8.346 1.00 0.00 N ATOM 0 H ARG A 4 -11.355 7.936 1.987 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.255 9.864 2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.548 8.144 4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.312 9.340 4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.783 11.109 3.557 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -12.023 9.905 3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.467 11.107 5.357 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.154 9.413 5.678 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.675 10.837 5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.788 10.606 7.564 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.091 10.974 9.146 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.780 11.248 7.925 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.822 11.336 9.348 1.00 0.00 H new ATOM 68 N ASN A 5 -8.549 6.794 2.896 1.00 0.00 N ATOM 69 CA ASN A 5 -7.491 5.835 2.959 1.00 0.00 C ATOM 70 C ASN A 5 -7.503 5.041 1.679 1.00 0.00 C ATOM 71 O ASN A 5 -8.212 4.037 1.534 1.00 0.00 O ATOM 72 CB ASN A 5 -7.604 4.938 4.199 1.00 0.00 C ATOM 73 CG ASN A 5 -6.424 3.986 4.364 1.00 0.00 C ATOM 74 OD1 ASN A 5 -6.456 2.838 3.918 1.00 0.00 O ATOM 75 ND2 ASN A 5 -5.372 4.457 4.984 1.00 0.00 N ATOM 0 H ASN A 5 -9.457 6.444 3.201 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.534 6.348 3.059 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.683 5.565 5.087 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.524 4.357 4.136 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.548 3.869 5.109 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.376 5.412 5.342 1.00 0.00 H new ATOM 82 N LYS A 6 -6.810 5.569 0.714 1.00 0.00 N ATOM 83 CA LYS A 6 -6.722 4.985 -0.598 1.00 0.00 C ATOM 84 C LYS A 6 -5.871 3.731 -0.568 1.00 0.00 C ATOM 85 O LYS A 6 -4.956 3.626 0.252 1.00 0.00 O ATOM 86 CB LYS A 6 -6.101 5.990 -1.562 1.00 0.00 C ATOM 87 CG LYS A 6 -6.936 7.227 -1.798 1.00 0.00 C ATOM 88 CD LYS A 6 -6.195 8.208 -2.680 1.00 0.00 C ATOM 89 CE LYS A 6 -7.053 9.404 -3.048 1.00 0.00 C ATOM 90 NZ LYS A 6 -7.521 10.151 -1.868 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.279 6.434 0.815 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.727 4.722 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.128 6.292 -1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.925 5.497 -2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.881 6.951 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.177 7.697 -0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.297 8.551 -2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.869 7.703 -3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.481 10.072 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.914 9.065 -3.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.784 11.117 -2.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.349 9.672 -1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.761 10.192 -1.159 1.00 0.00 H new ATOM 104 N PRO A 7 -6.133 2.768 -1.473 1.00 0.00 N ATOM 105 CA PRO A 7 -5.319 1.546 -1.588 1.00 0.00 C ATOM 106 C PRO A 7 -3.863 1.888 -1.899 1.00 0.00 C ATOM 107 O PRO A 7 -2.935 1.133 -1.575 1.00 0.00 O ATOM 108 CB PRO A 7 -5.958 0.781 -2.759 1.00 0.00 C ATOM 109 CG PRO A 7 -6.797 1.786 -3.476 1.00 0.00 C ATOM 110 CD PRO A 7 -7.258 2.757 -2.433 1.00 0.00 C ATOM 0 HA PRO A 7 -5.303 0.967 -0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.197 0.363 -3.418 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.563 -0.052 -2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.223 2.291 -4.253 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.645 1.308 -3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.440 3.746 -2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.187 2.435 -1.963 1.00 0.00 H new ATOM 118 N LYS A 8 -3.672 3.064 -2.479 1.00 0.00 N ATOM 119 CA LYS A 8 -2.368 3.583 -2.803 1.00 0.00 C ATOM 120 C LYS A 8 -1.543 3.789 -1.531 1.00 0.00 C ATOM 121 O LYS A 8 -0.348 3.648 -1.559 1.00 0.00 O ATOM 122 CB LYS A 8 -2.509 4.899 -3.562 1.00 0.00 C ATOM 123 CG LYS A 8 -1.206 5.471 -4.102 1.00 0.00 C ATOM 124 CD LYS A 8 -1.467 6.741 -4.883 1.00 0.00 C ATOM 125 CE LYS A 8 -0.197 7.304 -5.493 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.465 8.539 -6.255 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.436 3.688 -2.738 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.849 2.862 -3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.196 4.749 -4.395 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.966 5.636 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.524 5.678 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.718 4.737 -4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.190 6.539 -5.673 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.914 7.486 -4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.526 7.512 -4.704 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.253 6.560 -6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.424 8.898 -6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.136 8.335 -7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.872 9.256 -5.621 1.00 0.00 H new ATOM 140 N ILE A 9 -2.206 4.075 -0.410 1.00 0.00 N ATOM 141 CA ILE A 9 -1.515 4.300 0.865 1.00 0.00 C ATOM 142 C ILE A 9 -0.862 2.992 1.329 1.00 0.00 C ATOM 143 O ILE A 9 0.322 2.965 1.742 1.00 0.00 O ATOM 144 CB ILE A 9 -2.496 4.830 1.961 1.00 0.00 C ATOM 145 CG1 ILE A 9 -3.156 6.162 1.524 1.00 0.00 C ATOM 146 CG2 ILE A 9 -1.799 4.994 3.312 1.00 0.00 C ATOM 147 CD1 ILE A 9 -2.181 7.299 1.253 1.00 0.00 C ATOM 0 H ILE A 9 -3.221 4.157 -0.357 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.749 5.060 0.712 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.279 4.082 2.080 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.742 5.982 0.623 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.853 6.477 2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.513 5.364 4.047 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.408 4.031 3.639 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.978 5.704 3.214 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.734 8.189 0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.611 7.513 2.157 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.498 7.010 0.454 1.00 0.00 H new ATOM 159 N LEU A 10 -1.610 1.909 1.196 1.00 0.00 N ATOM 160 CA LEU A 10 -1.123 0.589 1.563 1.00 0.00 C ATOM 161 C LEU A 10 -0.079 0.114 0.578 1.00 0.00 C ATOM 162 O LEU A 10 0.841 -0.617 0.941 1.00 0.00 O ATOM 163 CB LEU A 10 -2.263 -0.447 1.682 1.00 0.00 C ATOM 164 CG LEU A 10 -3.181 -0.357 2.917 1.00 0.00 C ATOM 165 CD1 LEU A 10 -2.375 -0.456 4.199 1.00 0.00 C ATOM 166 CD2 LEU A 10 -4.029 0.905 2.906 1.00 0.00 C ATOM 0 H LEU A 10 -2.564 1.919 0.834 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.667 0.681 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.887 -0.364 0.792 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.817 -1.441 1.666 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.864 -1.205 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.045 -0.390 5.056 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.847 -1.409 4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.653 0.360 4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.660 0.927 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.379 1.780 2.901 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.656 0.914 2.015 1.00 0.00 H new ATOM 178 N LYS A 11 -0.226 0.534 -0.668 1.00 0.00 N ATOM 179 CA LYS A 11 0.730 0.214 -1.713 1.00 0.00 C ATOM 180 C LYS A 11 2.043 0.949 -1.433 1.00 0.00 C ATOM 181 O LYS A 11 3.121 0.383 -1.539 1.00 0.00 O ATOM 182 CB LYS A 11 0.163 0.623 -3.078 1.00 0.00 C ATOM 183 CG LYS A 11 1.023 0.225 -4.258 1.00 0.00 C ATOM 184 CD LYS A 11 0.407 0.683 -5.568 1.00 0.00 C ATOM 185 CE LYS A 11 1.245 0.240 -6.756 1.00 0.00 C ATOM 186 NZ LYS A 11 2.621 0.780 -6.703 1.00 0.00 N1+ ATOM 0 H LYS A 11 -1.010 1.105 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 11 0.919 -0.859 -1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.824 0.176 -3.196 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.027 1.704 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.017 0.659 -4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.148 -0.858 -4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.601 0.278 -5.660 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.315 1.769 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.285 -0.849 -6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.764 0.565 -7.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.090 0.626 -7.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.586 1.799 -6.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.156 0.295 -5.954 1.00 0.00 H new ATOM 200 N ARG A 12 1.918 2.206 -1.046 1.00 0.00 N ATOM 201 CA ARG A 12 3.043 3.050 -0.678 1.00 0.00 C ATOM 202 C ARG A 12 3.873 2.437 0.418 1.00 0.00 C ATOM 203 O ARG A 12 5.056 2.152 0.208 1.00 0.00 O ATOM 204 CB ARG A 12 2.558 4.429 -0.273 1.00 0.00 C ATOM 205 CG ARG A 12 2.218 5.313 -1.451 1.00 0.00 C ATOM 206 CD ARG A 12 1.438 6.535 -1.018 1.00 0.00 C ATOM 207 NE ARG A 12 2.043 7.215 0.130 1.00 0.00 N ATOM 208 CZ ARG A 12 1.911 8.518 0.401 1.00 0.00 C ATOM 209 NH1 ARG A 12 1.475 9.361 -0.535 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 2.278 8.984 1.586 1.00 0.00 N ATOM 0 H ARG A 12 1.016 2.678 -0.977 1.00 0.00 H new ATOM 0 HA ARG A 12 3.684 3.143 -1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.677 4.325 0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.327 4.915 0.327 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.135 5.624 -1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.635 4.746 -2.177 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.370 7.232 -1.853 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.420 6.240 -0.765 1.00 0.00 H new ATOM 0 HE ARG A 12 2.606 6.654 0.769 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.240 9.013 -1.465 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.377 10.354 -0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.660 8.350 2.288 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.179 9.977 1.796 1.00 0.00 H new ATOM 224 N ILE A 13 3.257 2.171 1.568 1.00 0.00 N ATOM 225 CA ILE A 13 3.999 1.590 2.694 1.00 0.00 C ATOM 226 C ILE A 13 4.570 0.205 2.314 1.00 0.00 C ATOM 227 O ILE A 13 5.654 -0.184 2.759 1.00 0.00 O ATOM 228 CB ILE A 13 3.150 1.523 4.014 1.00 0.00 C ATOM 229 CG1 ILE A 13 3.989 1.019 5.202 1.00 0.00 C ATOM 230 CG2 ILE A 13 1.908 0.669 3.844 1.00 0.00 C ATOM 231 CD1 ILE A 13 5.167 1.912 5.544 1.00 0.00 C ATOM 0 H ILE A 13 2.268 2.342 1.747 1.00 0.00 H new ATOM 0 HA ILE A 13 4.833 2.259 2.907 1.00 0.00 H new ATOM 0 HB ILE A 13 2.829 2.542 4.231 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.346 0.931 6.078 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.357 0.018 4.976 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.349 0.649 4.780 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.282 1.089 3.057 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.199 -0.346 3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.709 1.491 6.391 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.833 1.980 4.684 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.806 2.907 5.803 1.00 0.00 H new ATOM 243 N LEU A 14 3.877 -0.482 1.422 1.00 0.00 N ATOM 244 CA LEU A 14 4.328 -1.764 0.932 1.00 0.00 C ATOM 245 C LEU A 14 5.558 -1.583 0.049 1.00 0.00 C ATOM 246 O LEU A 14 6.444 -2.400 0.065 1.00 0.00 O ATOM 247 CB LEU A 14 3.224 -2.473 0.148 1.00 0.00 C ATOM 248 CG LEU A 14 3.551 -3.879 -0.350 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.754 -4.831 0.821 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.461 -4.381 -1.275 1.00 0.00 C ATOM 0 H LEU A 14 2.993 -0.166 1.022 1.00 0.00 H new ATOM 0 HA LEU A 14 4.588 -2.383 1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.337 -2.530 0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.964 -1.856 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 14 4.483 -3.837 -0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.986 -5.827 0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.578 -4.476 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.843 -4.872 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.710 -5.384 -1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.512 -4.407 -0.739 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.375 -3.713 -2.132 1.00 0.00 H new ATOM 262 N ALA A 15 5.629 -0.470 -0.666 1.00 0.00 N ATOM 263 CA ALA A 15 6.743 -0.198 -1.570 1.00 0.00 C ATOM 264 C ALA A 15 7.976 0.225 -0.781 1.00 0.00 C ATOM 265 O ALA A 15 9.107 0.257 -1.304 1.00 0.00 O ATOM 266 CB ALA A 15 6.355 0.869 -2.584 1.00 0.00 C ATOM 0 H ALA A 15 4.924 0.266 -0.639 1.00 0.00 H new ATOM 0 HA ALA A 15 6.984 -1.112 -2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.196 1.060 -3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.501 0.524 -3.167 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.090 1.788 -2.062 1.00 0.00 H new ATOM 272 N LYS A 16 7.751 0.577 0.469 1.00 0.00 N ATOM 273 CA LYS A 16 8.815 0.969 1.346 1.00 0.00 C ATOM 274 C LYS A 16 9.529 -0.283 1.858 1.00 0.00 C ATOM 275 O LYS A 16 10.757 -0.358 1.854 1.00 0.00 O ATOM 276 CB LYS A 16 8.262 1.782 2.527 1.00 0.00 C ATOM 277 CG LYS A 16 9.333 2.470 3.377 1.00 0.00 C ATOM 278 CD LYS A 16 10.067 3.570 2.597 1.00 0.00 C ATOM 279 CE LYS A 16 9.129 4.712 2.227 1.00 0.00 C ATOM 280 NZ LYS A 16 9.787 5.755 1.417 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.825 0.597 0.896 1.00 0.00 H new ATOM 0 HA LYS A 16 9.521 1.595 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.578 2.539 2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.678 1.120 3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.870 2.902 4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.053 1.728 3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.892 3.955 3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.502 3.147 1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.278 4.313 1.675 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.735 5.161 3.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.102 6.506 1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.583 6.159 1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.141 5.337 0.533 1.00 0.00 H new ATOM 294 N ILE A 17 8.739 -1.269 2.257 1.00 0.00 N ATOM 295 CA ILE A 17 9.256 -2.519 2.815 1.00 0.00 C ATOM 296 C ILE A 17 9.556 -3.558 1.727 1.00 0.00 C ATOM 297 O ILE A 17 10.466 -4.380 1.867 1.00 0.00 O ATOM 298 CB ILE A 17 8.275 -3.124 3.862 1.00 0.00 C ATOM 299 CG1 ILE A 17 6.867 -3.308 3.249 1.00 0.00 C ATOM 300 CG2 ILE A 17 8.221 -2.241 5.105 1.00 0.00 C ATOM 301 CD1 ILE A 17 5.842 -3.927 4.171 1.00 0.00 C ATOM 0 H ILE A 17 7.721 -1.229 2.205 1.00 0.00 H new ATOM 0 HA ILE A 17 10.193 -2.267 3.312 1.00 0.00 H new ATOM 0 HB ILE A 17 8.641 -4.108 4.157 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.499 -2.335 2.924 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.954 -3.930 2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.532 -2.675 5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 17 9.215 -2.172 5.546 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.877 -1.244 4.829 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.889 -4.014 3.649 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.179 -4.917 4.478 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.718 -3.297 5.052 1.00 0.00 H new ATOM 313 N PHE A 18 8.795 -3.533 0.671 1.00 0.00 N ATOM 314 CA PHE A 18 8.966 -4.445 -0.425 1.00 0.00 C ATOM 315 C PHE A 18 9.327 -3.651 -1.664 1.00 0.00 C ATOM 316 O PHE A 18 8.467 -3.000 -2.284 1.00 0.00 O ATOM 317 CB PHE A 18 7.689 -5.284 -0.635 1.00 0.00 C ATOM 318 CG PHE A 18 7.774 -6.298 -1.741 1.00 0.00 C ATOM 319 CD1 PHE A 18 7.046 -6.130 -2.903 1.00 0.00 C ATOM 320 CD2 PHE A 18 8.581 -7.414 -1.617 1.00 0.00 C ATOM 321 CE1 PHE A 18 7.120 -7.054 -3.922 1.00 0.00 C ATOM 322 CE2 PHE A 18 8.659 -8.344 -2.633 1.00 0.00 C ATOM 323 CZ PHE A 18 7.929 -8.164 -3.787 1.00 0.00 C ATOM 0 H PHE A 18 8.029 -2.871 0.544 1.00 0.00 H new ATOM 0 HA PHE A 18 9.773 -5.145 -0.208 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.454 -5.801 0.295 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.858 -4.609 -0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.411 -5.263 -3.014 1.00 0.00 H new ATOM 0 HD2 PHE A 18 9.157 -7.559 -0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.546 -6.910 -4.825 1.00 0.00 H new ATOM 0 HE2 PHE A 18 9.292 -9.212 -2.524 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.990 -8.890 -4.584 1.00 0.00 H new ATOM 333 N LYS A 19 10.606 -3.661 -1.973 1.00 0.00 N ATOM 334 CA LYS A 19 11.156 -2.921 -3.083 1.00 0.00 C ATOM 335 C LYS A 19 10.643 -3.509 -4.377 1.00 0.00 C ATOM 336 O LYS A 19 11.157 -4.564 -4.803 1.00 0.00 O ATOM 337 CB LYS A 19 12.693 -2.984 -3.077 1.00 0.00 C ATOM 338 CG LYS A 19 13.362 -2.702 -1.734 1.00 0.00 C ATOM 339 CD LYS A 19 12.932 -1.385 -1.124 1.00 0.00 C ATOM 340 CE LYS A 19 13.716 -1.112 0.145 1.00 0.00 C ATOM 341 NZ LYS A 19 13.279 0.112 0.825 1.00 0.00 N1+ ATOM 342 OXT LYS A 19 9.735 -2.928 -4.991 1.00 0.00 O ATOM 0 H LYS A 19 11.302 -4.193 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 19 10.848 -1.879 -2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.999 -3.975 -3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.070 -2.268 -3.807 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.128 -3.510 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.444 -2.699 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.090 -0.577 -1.838 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.865 -1.410 -0.902 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.609 -1.958 0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.776 -1.030 -0.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.064 0.495 1.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.985 0.816 0.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.478 -0.106 1.451 1.00 0.00 H new TER 356 LYS A 19