USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 191 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 -172:sc=-0.00665 (180deg=-0.154) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.0331 (180deg=-0.302) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.0188 (180deg=-0.134) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 15.943 0.632 2.403 1.00 0.00 N ATOM 2 CA PRO A 1 15.383 -0.049 1.262 1.00 0.00 C ATOM 3 C PRO A 1 14.113 0.642 0.843 1.00 0.00 C ATOM 4 O PRO A 1 13.208 0.824 1.655 1.00 0.00 O ATOM 5 CB PRO A 1 15.111 -1.498 1.632 1.00 0.00 C ATOM 6 CG PRO A 1 15.793 -1.666 2.955 1.00 0.00 C ATOM 7 CD PRO A 1 15.833 -0.290 3.592 1.00 0.00 C ATOM 0 H2 PRO A 1 15.443 1.504 2.579 1.00 0.00 H new ATOM 0 H3 PRO A 1 16.918 0.877 2.230 1.00 0.00 H new ATOM 0 HA PRO A 1 16.083 -0.025 0.427 1.00 0.00 H new ATOM 0 HB2 PRO A 1 14.042 -1.698 1.705 1.00 0.00 H new ATOM 0 HB3 PRO A 1 15.513 -2.183 0.886 1.00 0.00 H new ATOM 0 HG2 PRO A 1 15.250 -2.370 3.585 1.00 0.00 H new ATOM 0 HG3 PRO A 1 16.800 -2.064 2.826 1.00 0.00 H new ATOM 0 HD2 PRO A 1 14.935 -0.090 4.176 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.683 -0.182 4.266 1.00 0.00 H new ATOM 17 N MET A 2 14.023 0.982 -0.427 1.00 0.00 N ATOM 18 CA MET A 2 12.901 1.747 -0.954 1.00 0.00 C ATOM 19 C MET A 2 11.637 0.927 -1.004 1.00 0.00 C ATOM 20 O MET A 2 10.538 1.471 -0.978 1.00 0.00 O ATOM 21 CB MET A 2 13.210 2.333 -2.332 1.00 0.00 C ATOM 22 CG MET A 2 14.425 3.247 -2.354 1.00 0.00 C ATOM 23 SD MET A 2 14.386 4.506 -1.050 1.00 0.00 S ATOM 24 CE MET A 2 12.860 5.369 -1.436 1.00 0.00 C ATOM 0 H MET A 2 14.724 0.738 -1.127 1.00 0.00 H new ATOM 0 HA MET A 2 12.739 2.574 -0.263 1.00 0.00 H new ATOM 0 HB2 MET A 2 13.369 1.516 -3.036 1.00 0.00 H new ATOM 0 HB3 MET A 2 12.341 2.891 -2.682 1.00 0.00 H new ATOM 0 HG2 MET A 2 15.327 2.646 -2.244 1.00 0.00 H new ATOM 0 HG3 MET A 2 14.486 3.739 -3.325 1.00 0.00 H new ATOM 0 HE1 MET A 2 12.775 6.256 -0.808 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.865 5.666 -2.485 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.012 4.710 -1.250 1.00 0.00 H new ATOM 34 N LYS A 3 11.801 -0.388 -1.032 1.00 0.00 N ATOM 35 CA LYS A 3 10.675 -1.329 -1.045 1.00 0.00 C ATOM 36 C LYS A 3 9.756 -1.120 0.154 1.00 0.00 C ATOM 37 O LYS A 3 8.549 -1.290 0.060 1.00 0.00 O ATOM 38 CB LYS A 3 11.180 -2.767 -1.064 1.00 0.00 C ATOM 39 CG LYS A 3 11.975 -3.112 -2.300 1.00 0.00 C ATOM 40 CD LYS A 3 12.430 -4.554 -2.285 1.00 0.00 C ATOM 41 CE LYS A 3 13.205 -4.879 -3.542 1.00 0.00 C ATOM 42 NZ LYS A 3 13.681 -6.272 -3.559 1.00 0.00 N1+ ATOM 0 H LYS A 3 12.716 -0.839 -1.046 1.00 0.00 H new ATOM 0 HA LYS A 3 10.101 -1.138 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.800 -2.937 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.328 -3.443 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.367 -2.931 -3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.843 -2.457 -2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.053 -4.735 -1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.566 -5.213 -2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.573 -4.703 -4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.057 -4.205 -3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.206 -6.449 -4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.306 -6.435 -2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.867 -6.918 -3.506 1.00 0.00 H new ATOM 56 N LEU A 4 10.335 -0.692 1.262 1.00 0.00 N ATOM 57 CA LEU A 4 9.583 -0.471 2.478 1.00 0.00 C ATOM 58 C LEU A 4 8.664 0.745 2.315 1.00 0.00 C ATOM 59 O LEU A 4 7.533 0.761 2.818 1.00 0.00 O ATOM 60 CB LEU A 4 10.529 -0.260 3.662 1.00 0.00 C ATOM 61 CG LEU A 4 11.611 -1.329 3.884 1.00 0.00 C ATOM 62 CD1 LEU A 4 12.413 -1.010 5.122 1.00 0.00 C ATOM 63 CD2 LEU A 4 11.017 -2.729 3.980 1.00 0.00 C ATOM 0 H LEU A 4 11.332 -0.490 1.341 1.00 0.00 H new ATOM 0 HA LEU A 4 8.973 -1.353 2.674 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.024 0.703 3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.928 -0.191 4.569 1.00 0.00 H new ATOM 0 HG LEU A 4 12.271 -1.315 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.176 -1.775 5.268 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.891 -0.038 5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.752 -0.987 5.988 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.816 -3.453 4.137 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.319 -2.772 4.816 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.490 -2.965 3.056 1.00 0.00 H new ATOM 75 N LEU A 5 9.139 1.733 1.572 1.00 0.00 N ATOM 76 CA LEU A 5 8.387 2.956 1.317 1.00 0.00 C ATOM 77 C LEU A 5 7.302 2.688 0.288 1.00 0.00 C ATOM 78 O LEU A 5 6.231 3.296 0.324 1.00 0.00 O ATOM 79 CB LEU A 5 9.295 4.122 0.842 1.00 0.00 C ATOM 80 CG LEU A 5 10.315 4.717 1.849 1.00 0.00 C ATOM 81 CD1 LEU A 5 9.643 5.183 3.128 1.00 0.00 C ATOM 82 CD2 LEU A 5 11.458 3.766 2.148 1.00 0.00 C ATOM 0 H LEU A 5 10.057 1.711 1.128 1.00 0.00 H new ATOM 0 HA LEU A 5 7.936 3.264 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.851 3.777 -0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.648 4.932 0.507 1.00 0.00 H new ATOM 0 HG LEU A 5 10.746 5.592 1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.393 5.592 3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.908 5.952 2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.145 4.339 3.606 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.142 4.231 2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.062 2.845 2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.992 3.537 1.226 1.00 0.00 H new ATOM 94 N LYS A 6 7.578 1.746 -0.613 1.00 0.00 N ATOM 95 CA LYS A 6 6.607 1.325 -1.624 1.00 0.00 C ATOM 96 C LYS A 6 5.357 0.772 -0.947 1.00 0.00 C ATOM 97 O LYS A 6 4.230 0.990 -1.411 1.00 0.00 O ATOM 98 CB LYS A 6 7.188 0.251 -2.552 1.00 0.00 C ATOM 99 CG LYS A 6 8.382 0.672 -3.395 1.00 0.00 C ATOM 100 CD LYS A 6 8.078 1.891 -4.249 1.00 0.00 C ATOM 101 CE LYS A 6 9.152 2.114 -5.304 1.00 0.00 C ATOM 102 NZ LYS A 6 9.157 1.035 -6.329 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.472 1.257 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 6 6.355 2.201 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.481 -0.605 -1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.398 -0.089 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.227 0.889 -2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.681 -0.156 -4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.110 1.764 -4.734 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.003 2.773 -3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.989 3.076 -5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.129 2.162 -4.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.669 1.361 -7.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.627 0.192 -5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.178 0.798 -6.588 1.00 0.00 H new ATOM 116 N ARG A 7 5.571 0.086 0.164 1.00 0.00 N ATOM 117 CA ARG A 7 4.493 -0.503 0.951 1.00 0.00 C ATOM 118 C ARG A 7 3.587 0.569 1.521 1.00 0.00 C ATOM 119 O ARG A 7 2.400 0.353 1.691 1.00 0.00 O ATOM 120 CB ARG A 7 5.045 -1.328 2.097 1.00 0.00 C ATOM 121 CG ARG A 7 5.978 -2.431 1.673 1.00 0.00 C ATOM 122 CD ARG A 7 6.432 -3.244 2.856 1.00 0.00 C ATOM 123 NE ARG A 7 7.027 -2.414 3.916 1.00 0.00 N ATOM 124 CZ ARG A 7 7.649 -2.902 4.990 1.00 0.00 C ATOM 125 NH1 ARG A 7 7.804 -4.215 5.130 1.00 0.00 N1+ ATOM 126 NH2 ARG A 7 8.126 -2.077 5.911 1.00 0.00 N ATOM 0 H ARG A 7 6.501 -0.080 0.549 1.00 0.00 H new ATOM 0 HA ARG A 7 3.922 -1.145 0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.572 -0.667 2.785 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.213 -1.764 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.477 -3.079 0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.844 -2.004 1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.583 -3.793 3.263 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.161 -3.984 2.526 1.00 0.00 H new ATOM 0 HE ARG A 7 6.959 -1.400 3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.447 -4.850 4.416 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.280 -4.588 5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.017 -1.069 5.798 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.602 -2.450 6.733 1.00 0.00 H new ATOM 140 N LEU A 8 4.145 1.737 1.789 1.00 0.00 N ATOM 141 CA LEU A 8 3.374 2.839 2.341 1.00 0.00 C ATOM 142 C LEU A 8 2.390 3.342 1.299 1.00 0.00 C ATOM 143 O LEU A 8 1.269 3.747 1.625 1.00 0.00 O ATOM 144 CB LEU A 8 4.286 3.973 2.813 1.00 0.00 C ATOM 145 CG LEU A 8 5.312 3.618 3.898 1.00 0.00 C ATOM 146 CD1 LEU A 8 6.155 4.826 4.239 1.00 0.00 C ATOM 147 CD2 LEU A 8 4.622 3.089 5.146 1.00 0.00 C ATOM 0 H LEU A 8 5.131 1.947 1.633 1.00 0.00 H new ATOM 0 HA LEU A 8 2.824 2.478 3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.824 4.361 1.948 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.659 4.782 3.188 1.00 0.00 H new ATOM 0 HG LEU A 8 5.961 2.834 3.508 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.878 4.559 5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.683 5.165 3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.512 5.626 4.606 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.371 2.845 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.947 3.849 5.538 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.054 2.193 4.896 1.00 0.00 H new ATOM 159 N GLY A 9 2.807 3.280 0.049 1.00 0.00 N ATOM 160 CA GLY A 9 1.946 3.646 -1.044 1.00 0.00 C ATOM 161 C GLY A 9 0.951 2.550 -1.328 1.00 0.00 C ATOM 162 O GLY A 9 -0.182 2.809 -1.747 1.00 0.00 O ATOM 0 H GLY A 9 3.741 2.978 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.419 4.570 -0.805 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.543 3.841 -1.934 1.00 0.00 H new ATOM 166 N LYS A 10 1.362 1.320 -1.074 1.00 0.00 N ATOM 167 CA LYS A 10 0.509 0.174 -1.280 1.00 0.00 C ATOM 168 C LYS A 10 -0.610 0.135 -0.231 1.00 0.00 C ATOM 169 O LYS A 10 -1.734 -0.251 -0.538 1.00 0.00 O ATOM 170 CB LYS A 10 1.317 -1.136 -1.295 1.00 0.00 C ATOM 171 CG LYS A 10 0.473 -2.365 -1.602 1.00 0.00 C ATOM 172 CD LYS A 10 1.304 -3.631 -1.680 1.00 0.00 C ATOM 173 CE LYS A 10 0.415 -4.838 -1.940 1.00 0.00 C ATOM 174 NZ LYS A 10 1.183 -6.089 -2.066 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.292 1.093 -0.721 1.00 0.00 H new ATOM 0 HA LYS A 10 0.045 0.273 -2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.111 -1.056 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.798 -1.268 -0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.289 -2.481 -0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.049 -2.217 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.044 -3.539 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.853 -3.770 -0.749 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.304 -4.937 -1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.157 -4.674 -2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.531 -6.880 -2.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.851 -6.008 -2.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.709 -6.263 -1.186 1.00 0.00 H new ATOM 188 N LYS A 11 -0.320 0.573 1.000 1.00 0.00 N ATOM 189 CA LYS A 11 -1.358 0.630 2.044 1.00 0.00 C ATOM 190 C LYS A 11 -2.501 1.541 1.618 1.00 0.00 C ATOM 191 O LYS A 11 -3.652 1.329 2.005 1.00 0.00 O ATOM 192 CB LYS A 11 -0.823 1.112 3.399 1.00 0.00 C ATOM 193 CG LYS A 11 0.224 0.220 4.052 1.00 0.00 C ATOM 194 CD LYS A 11 0.473 0.632 5.507 1.00 0.00 C ATOM 195 CE LYS A 11 0.922 2.081 5.633 1.00 0.00 C ATOM 196 NZ LYS A 11 1.044 2.506 7.042 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.604 0.888 1.297 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.712 -0.393 2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.395 2.106 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.664 1.215 4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.106 -0.818 4.017 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.156 0.278 3.490 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.440 0.486 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.232 -0.019 5.941 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.882 2.207 5.133 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.209 2.727 5.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.352 3.499 7.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.122 2.411 7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.744 1.908 7.526 1.00 0.00 H new ATOM 210 N ILE A 12 -2.174 2.530 0.794 1.00 0.00 N ATOM 211 CA ILE A 12 -3.144 3.476 0.276 1.00 0.00 C ATOM 212 C ILE A 12 -4.180 2.751 -0.592 1.00 0.00 C ATOM 213 O ILE A 12 -5.386 2.912 -0.396 1.00 0.00 O ATOM 214 CB ILE A 12 -2.455 4.603 -0.549 1.00 0.00 C ATOM 215 CG1 ILE A 12 -1.443 5.366 0.327 1.00 0.00 C ATOM 216 CG2 ILE A 12 -3.488 5.562 -1.133 1.00 0.00 C ATOM 217 CD1 ILE A 12 -0.677 6.453 -0.408 1.00 0.00 C ATOM 0 H ILE A 12 -1.222 2.695 0.467 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.646 3.938 1.126 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.919 4.140 -1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.973 5.815 1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.731 4.654 0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.981 6.339 -1.704 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.165 5.013 -1.788 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.058 6.020 -0.324 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.013 6.940 0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.116 6.010 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.378 7.189 -0.801 1.00 0.00 H new ATOM 229 N ARG A 13 -3.712 1.906 -1.518 1.00 0.00 N ATOM 230 CA ARG A 13 -4.641 1.176 -2.388 1.00 0.00 C ATOM 231 C ARG A 13 -5.455 0.152 -1.600 1.00 0.00 C ATOM 232 O ARG A 13 -6.602 -0.132 -1.940 1.00 0.00 O ATOM 233 CB ARG A 13 -3.971 0.527 -3.615 1.00 0.00 C ATOM 234 CG ARG A 13 -2.905 -0.509 -3.317 1.00 0.00 C ATOM 235 CD ARG A 13 -2.538 -1.286 -4.564 1.00 0.00 C ATOM 236 NE ARG A 13 -3.690 -2.037 -5.059 1.00 0.00 N ATOM 237 CZ ARG A 13 -3.821 -2.583 -6.268 1.00 0.00 C ATOM 238 NH1 ARG A 13 -2.852 -2.480 -7.171 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 -4.932 -3.241 -6.567 1.00 0.00 N ATOM 0 H ARG A 13 -2.724 1.714 -1.682 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.320 1.930 -2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.746 0.059 -4.222 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.524 1.316 -4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.018 -0.018 -2.916 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.264 -1.195 -2.550 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.185 -0.601 -5.335 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.718 -1.970 -4.345 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.472 -2.155 -4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.994 -1.978 -6.943 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.966 -2.903 -8.092 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.676 -3.326 -5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.043 -3.663 -7.489 1.00 0.00 H new ATOM 253 N LEU A 14 -4.866 -0.397 -0.544 1.00 0.00 N ATOM 254 CA LEU A 14 -5.592 -1.311 0.338 1.00 0.00 C ATOM 255 C LEU A 14 -6.681 -0.572 1.095 1.00 0.00 C ATOM 256 O LEU A 14 -7.770 -1.093 1.293 1.00 0.00 O ATOM 257 CB LEU A 14 -4.665 -2.051 1.332 1.00 0.00 C ATOM 258 CG LEU A 14 -3.981 -3.351 0.858 1.00 0.00 C ATOM 259 CD1 LEU A 14 -5.014 -4.396 0.481 1.00 0.00 C ATOM 260 CD2 LEU A 14 -3.028 -3.107 -0.291 1.00 0.00 C ATOM 0 H LEU A 14 -3.896 -0.229 -0.277 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.043 -2.067 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.884 -1.356 1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.250 -2.287 2.221 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.392 -3.726 1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.509 -5.304 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.636 -4.622 1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.640 -4.014 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.570 -4.050 -0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.575 -2.685 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.251 -2.410 0.023 1.00 0.00 H new ATOM 272 N ALA A 15 -6.390 0.648 1.489 1.00 0.00 N ATOM 273 CA ALA A 15 -7.336 1.462 2.229 1.00 0.00 C ATOM 274 C ALA A 15 -8.483 1.909 1.332 1.00 0.00 C ATOM 275 O ALA A 15 -9.660 1.839 1.720 1.00 0.00 O ATOM 276 CB ALA A 15 -6.630 2.661 2.836 1.00 0.00 C ATOM 0 H ALA A 15 -5.496 1.105 1.308 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.756 0.860 3.035 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.349 3.265 3.389 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.847 2.318 3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.186 3.262 2.042 1.00 0.00 H new ATOM 282 N ALA A 16 -8.143 2.331 0.131 1.00 0.00 N ATOM 283 CA ALA A 16 -9.117 2.810 -0.839 1.00 0.00 C ATOM 284 C ALA A 16 -10.001 1.684 -1.369 1.00 0.00 C ATOM 285 O ALA A 16 -11.146 1.908 -1.751 1.00 0.00 O ATOM 286 CB ALA A 16 -8.412 3.505 -1.981 1.00 0.00 C ATOM 0 H ALA A 16 -7.180 2.353 -0.205 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.768 3.520 -0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.149 3.860 -2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.844 4.352 -1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.734 2.805 -2.470 1.00 0.00 H new ATOM 292 N ALA A 17 -9.473 0.482 -1.402 1.00 0.00 N ATOM 293 CA ALA A 17 -10.237 -0.659 -1.867 1.00 0.00 C ATOM 294 C ALA A 17 -11.086 -1.229 -0.748 1.00 0.00 C ATOM 295 O ALA A 17 -12.100 -1.891 -0.996 1.00 0.00 O ATOM 296 CB ALA A 17 -9.325 -1.725 -2.436 1.00 0.00 C ATOM 0 H ALA A 17 -8.519 0.266 -1.113 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.900 -0.318 -2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.922 -2.570 -2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.764 -1.314 -3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.631 -2.059 -1.665 1.00 0.00 H new ATOM 302 N PHE A 18 -10.663 -0.984 0.478 1.00 0.00 N ATOM 303 CA PHE A 18 -11.364 -1.473 1.645 1.00 0.00 C ATOM 304 C PHE A 18 -12.706 -0.774 1.807 1.00 0.00 C ATOM 305 O PHE A 18 -13.706 -1.413 2.123 1.00 0.00 O ATOM 306 CB PHE A 18 -10.498 -1.313 2.904 1.00 0.00 C ATOM 307 CG PHE A 18 -11.130 -1.827 4.169 1.00 0.00 C ATOM 308 CD1 PHE A 18 -11.491 -3.158 4.284 1.00 0.00 C ATOM 309 CD2 PHE A 18 -11.353 -0.985 5.243 1.00 0.00 C ATOM 310 CE1 PHE A 18 -12.062 -3.640 5.439 1.00 0.00 C ATOM 311 CE2 PHE A 18 -11.924 -1.459 6.404 1.00 0.00 C ATOM 312 CZ PHE A 18 -12.280 -2.789 6.499 1.00 0.00 C ATOM 0 H PHE A 18 -9.826 -0.442 0.690 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.560 -2.536 1.505 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.553 -1.834 2.748 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.262 -0.257 3.035 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -11.322 -3.828 3.454 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.076 0.056 5.171 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -12.338 -4.681 5.514 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.092 -0.792 7.237 1.00 0.00 H new ATOM 0 HZ PHE A 18 -12.730 -3.163 7.407 1.00 0.00 H new ATOM 322 N LYS A 19 -12.735 0.526 1.580 1.00 0.00 N ATOM 323 CA LYS A 19 -13.950 1.265 1.684 1.00 0.00 C ATOM 324 C LYS A 19 -14.846 1.027 0.465 1.00 0.00 C ATOM 325 O LYS A 19 -14.726 1.733 -0.548 1.00 0.00 O ATOM 326 CB LYS A 19 -13.628 2.730 1.907 1.00 0.00 C ATOM 327 CG LYS A 19 -12.602 3.272 0.935 1.00 0.00 C ATOM 328 CD LYS A 19 -12.180 4.651 1.287 1.00 0.00 C ATOM 329 CE LYS A 19 -13.322 5.641 1.201 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.871 5.773 -0.173 1.00 0.00 N1+ ATOM 331 OXT LYS A 19 -15.663 0.096 0.507 1.00 0.00 O ATOM 0 H LYS A 19 -11.920 1.082 1.322 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.521 0.917 2.544 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.544 3.314 1.820 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.260 2.863 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.731 2.617 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.018 3.266 -0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.772 4.657 2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.379 4.965 0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.118 5.329 1.876 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.977 6.616 1.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.515 6.588 -0.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.091 5.915 -0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.392 4.908 -0.423 1.00 0.00 H new TER 345 LYS A 19