USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=2 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 -168:sc= -0.0129 (180deg=-0.23) USER MOD Single : A 3 LYS NZ :NH3+ -109:sc= 0.118 (180deg=0.0275) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 13.518 5.736 0.185 1.00 0.00 N ATOM 2 CA PRO A 1 13.574 4.302 0.260 1.00 0.00 C ATOM 3 C PRO A 1 12.369 3.740 -0.461 1.00 0.00 C ATOM 4 O PRO A 1 11.258 3.756 0.078 1.00 0.00 O ATOM 5 CB PRO A 1 13.574 3.884 1.723 1.00 0.00 C ATOM 6 CG PRO A 1 13.477 5.182 2.480 1.00 0.00 C ATOM 7 CD PRO A 1 12.978 6.226 1.495 1.00 0.00 C ATOM 0 H2 PRO A 1 12.919 6.033 -0.585 1.00 0.00 H new ATOM 0 H3 PRO A 1 14.445 6.124 0.009 1.00 0.00 H new ATOM 0 HA PRO A 1 14.481 3.921 -0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.734 3.228 1.949 1.00 0.00 H new ATOM 0 HB3 PRO A 1 14.482 3.340 1.981 1.00 0.00 H new ATOM 0 HG2 PRO A 1 12.793 5.088 3.324 1.00 0.00 H new ATOM 0 HG3 PRO A 1 14.448 5.466 2.887 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.890 6.286 1.486 1.00 0.00 H new ATOM 0 HD3 PRO A 1 13.350 7.221 1.738 1.00 0.00 H new ATOM 17 N MET A 2 12.573 3.244 -1.664 1.00 0.00 N ATOM 18 CA MET A 2 11.462 2.846 -2.525 1.00 0.00 C ATOM 19 C MET A 2 10.731 1.625 -1.994 1.00 0.00 C ATOM 20 O MET A 2 9.514 1.550 -2.071 1.00 0.00 O ATOM 21 CB MET A 2 11.907 2.629 -3.992 1.00 0.00 C ATOM 22 CG MET A 2 12.775 1.390 -4.258 1.00 0.00 C ATOM 23 SD MET A 2 14.378 1.404 -3.418 1.00 0.00 S ATOM 24 CE MET A 2 15.194 2.773 -4.251 1.00 0.00 C ATOM 0 H MET A 2 13.496 3.104 -2.074 1.00 0.00 H new ATOM 0 HA MET A 2 10.759 3.679 -2.514 1.00 0.00 H new ATOM 0 HB2 MET A 2 11.015 2.563 -4.615 1.00 0.00 H new ATOM 0 HB3 MET A 2 12.459 3.511 -4.317 1.00 0.00 H new ATOM 0 HG2 MET A 2 12.224 0.502 -3.948 1.00 0.00 H new ATOM 0 HG3 MET A 2 12.942 1.302 -5.332 1.00 0.00 H new ATOM 0 HE1 MET A 2 16.254 2.772 -3.999 1.00 0.00 H new ATOM 0 HE2 MET A 2 15.077 2.664 -5.329 1.00 0.00 H new ATOM 0 HE3 MET A 2 14.745 3.713 -3.931 1.00 0.00 H new ATOM 34 N LYS A 3 11.466 0.709 -1.397 1.00 0.00 N ATOM 35 CA LYS A 3 10.894 -0.531 -0.900 1.00 0.00 C ATOM 36 C LYS A 3 10.002 -0.270 0.302 1.00 0.00 C ATOM 37 O LYS A 3 8.949 -0.896 0.466 1.00 0.00 O ATOM 38 CB LYS A 3 12.009 -1.497 -0.551 1.00 0.00 C ATOM 39 CG LYS A 3 12.928 -1.777 -1.719 1.00 0.00 C ATOM 40 CD LYS A 3 14.133 -2.577 -1.302 1.00 0.00 C ATOM 41 CE LYS A 3 15.044 -2.840 -2.482 1.00 0.00 C ATOM 42 NZ LYS A 3 15.530 -1.587 -3.121 1.00 0.00 N1+ ATOM 0 H LYS A 3 12.470 0.799 -1.242 1.00 0.00 H new ATOM 0 HA LYS A 3 10.273 -0.975 -1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.592 -1.089 0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.576 -2.434 -0.202 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.381 -2.319 -2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.252 -0.835 -2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.681 -2.040 -0.528 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.813 -3.524 -0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.899 -3.430 -2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.511 -3.437 -3.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.074 -1.471 -4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.295 -0.775 -2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.561 -1.639 -3.246 1.00 0.00 H new ATOM 56 N LEU A 4 10.393 0.691 1.114 1.00 0.00 N ATOM 57 CA LEU A 4 9.613 1.051 2.284 1.00 0.00 C ATOM 58 C LEU A 4 8.393 1.855 1.870 1.00 0.00 C ATOM 59 O LEU A 4 7.340 1.796 2.513 1.00 0.00 O ATOM 60 CB LEU A 4 10.466 1.809 3.299 1.00 0.00 C ATOM 61 CG LEU A 4 11.684 1.044 3.841 1.00 0.00 C ATOM 62 CD1 LEU A 4 12.465 1.903 4.805 1.00 0.00 C ATOM 63 CD2 LEU A 4 11.259 -0.259 4.516 1.00 0.00 C ATOM 0 H LEU A 4 11.245 1.237 0.987 1.00 0.00 H new ATOM 0 HA LEU A 4 9.270 0.138 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.815 2.733 2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.833 2.093 4.140 1.00 0.00 H new ATOM 0 HG LEU A 4 12.326 0.796 2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.323 1.344 5.178 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.811 2.801 4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.825 2.186 5.641 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.141 -0.779 4.890 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.589 -0.037 5.347 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.743 -0.892 3.794 1.00 0.00 H new ATOM 75 N LEU A 5 8.519 2.580 0.769 1.00 0.00 N ATOM 76 CA LEU A 5 7.392 3.300 0.215 1.00 0.00 C ATOM 77 C LEU A 5 6.427 2.325 -0.433 1.00 0.00 C ATOM 78 O LEU A 5 5.242 2.584 -0.512 1.00 0.00 O ATOM 79 CB LEU A 5 7.828 4.375 -0.779 1.00 0.00 C ATOM 80 CG LEU A 5 8.664 5.526 -0.210 1.00 0.00 C ATOM 81 CD1 LEU A 5 9.021 6.497 -1.307 1.00 0.00 C ATOM 82 CD2 LEU A 5 7.919 6.244 0.911 1.00 0.00 C ATOM 0 H LEU A 5 9.389 2.683 0.246 1.00 0.00 H new ATOM 0 HA LEU A 5 6.888 3.814 1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.401 3.895 -1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.935 4.796 -1.241 1.00 0.00 H new ATOM 0 HG LEU A 5 9.580 5.109 0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.615 7.312 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.597 5.982 -2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.109 6.900 -1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.536 7.056 1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.984 6.650 0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.704 5.539 1.714 1.00 0.00 H new ATOM 94 N LYS A 6 6.942 1.188 -0.879 1.00 0.00 N ATOM 95 CA LYS A 6 6.097 0.137 -1.415 1.00 0.00 C ATOM 96 C LYS A 6 5.284 -0.509 -0.317 1.00 0.00 C ATOM 97 O LYS A 6 4.196 -0.999 -0.569 1.00 0.00 O ATOM 98 CB LYS A 6 6.894 -0.908 -2.203 1.00 0.00 C ATOM 99 CG LYS A 6 7.466 -0.396 -3.515 1.00 0.00 C ATOM 100 CD LYS A 6 6.361 0.052 -4.459 1.00 0.00 C ATOM 101 CE LYS A 6 6.920 0.572 -5.764 1.00 0.00 C ATOM 102 NZ LYS A 6 5.849 0.984 -6.690 1.00 0.00 N1+ ATOM 0 H LYS A 6 7.939 0.972 -0.879 1.00 0.00 H new ATOM 0 HA LYS A 6 5.411 0.605 -2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.712 -1.271 -1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.248 -1.761 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.141 0.437 -3.320 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.056 -1.181 -3.988 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.690 -0.784 -4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.767 0.831 -3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.577 1.419 -5.567 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.529 -0.201 -6.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.270 1.335 -7.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.237 0.169 -6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.283 1.739 -6.252 1.00 0.00 H new ATOM 116 N ARG A 7 5.803 -0.490 0.900 1.00 0.00 N ATOM 117 CA ARG A 7 5.057 -0.998 2.042 1.00 0.00 C ATOM 118 C ARG A 7 3.984 0.004 2.430 1.00 0.00 C ATOM 119 O ARG A 7 2.861 -0.372 2.784 1.00 0.00 O ATOM 120 CB ARG A 7 5.977 -1.309 3.228 1.00 0.00 C ATOM 121 CG ARG A 7 6.954 -2.453 2.975 1.00 0.00 C ATOM 122 CD ARG A 7 6.220 -3.760 2.663 1.00 0.00 C ATOM 123 NE ARG A 7 5.340 -4.168 3.762 1.00 0.00 N ATOM 124 CZ ARG A 7 4.374 -5.097 3.701 1.00 0.00 C ATOM 125 NH1 ARG A 7 4.091 -5.723 2.551 1.00 0.00 N1+ ATOM 126 NH2 ARG A 7 3.681 -5.379 4.793 1.00 0.00 N ATOM 0 H ARG A 7 6.731 -0.131 1.123 1.00 0.00 H new ATOM 0 HA ARG A 7 4.584 -1.938 1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.542 -0.412 3.481 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.364 -1.554 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.610 -2.195 2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.589 -2.591 3.850 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.632 -3.638 1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.948 -4.548 2.469 1.00 0.00 H new ATOM 0 HE ARG A 7 5.475 -3.701 4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.613 -5.496 1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.353 -6.427 2.522 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.884 -4.892 5.666 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.944 -6.083 4.761 1.00 0.00 H new ATOM 140 N LEU A 8 4.331 1.277 2.325 1.00 0.00 N ATOM 141 CA LEU A 8 3.394 2.364 2.558 1.00 0.00 C ATOM 142 C LEU A 8 2.279 2.293 1.526 1.00 0.00 C ATOM 143 O LEU A 8 1.100 2.235 1.875 1.00 0.00 O ATOM 144 CB LEU A 8 4.117 3.720 2.471 1.00 0.00 C ATOM 145 CG LEU A 8 3.238 4.978 2.569 1.00 0.00 C ATOM 146 CD1 LEU A 8 2.500 5.036 3.894 1.00 0.00 C ATOM 147 CD2 LEU A 8 4.074 6.229 2.361 1.00 0.00 C ATOM 0 H LEU A 8 5.271 1.586 2.076 1.00 0.00 H new ATOM 0 HA LEU A 8 2.969 2.267 3.557 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.860 3.761 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.660 3.757 1.526 1.00 0.00 H new ATOM 0 HG LEU A 8 2.490 4.927 1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.888 5.937 3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.860 4.159 3.993 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.221 5.054 4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.436 7.109 2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.850 6.279 3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.537 6.197 1.375 1.00 0.00 H new ATOM 159 N GLY A 9 2.675 2.245 0.265 1.00 0.00 N ATOM 160 CA GLY A 9 1.742 2.159 -0.826 1.00 0.00 C ATOM 161 C GLY A 9 0.855 0.952 -0.708 1.00 0.00 C ATOM 162 O GLY A 9 -0.326 1.041 -0.937 1.00 0.00 O ATOM 0 H GLY A 9 3.653 2.265 -0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.129 3.060 -0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.288 2.118 -1.769 1.00 0.00 H new ATOM 166 N LYS A 10 1.439 -0.160 -0.278 1.00 0.00 N ATOM 167 CA LYS A 10 0.745 -1.434 -0.084 1.00 0.00 C ATOM 168 C LYS A 10 -0.507 -1.248 0.788 1.00 0.00 C ATOM 169 O LYS A 10 -1.602 -1.708 0.426 1.00 0.00 O ATOM 170 CB LYS A 10 1.741 -2.447 0.555 1.00 0.00 C ATOM 171 CG LYS A 10 1.282 -3.907 0.724 1.00 0.00 C ATOM 172 CD LYS A 10 0.259 -4.123 1.842 1.00 0.00 C ATOM 173 CE LYS A 10 0.791 -3.718 3.218 1.00 0.00 C ATOM 174 NZ LYS A 10 -0.157 -4.082 4.296 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.432 -0.205 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 10 0.405 -1.822 -1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.647 -2.450 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.016 -2.068 1.539 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.852 -4.251 -0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.155 -4.529 0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.640 -3.548 1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.032 -5.173 1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.750 -4.205 3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.970 -2.643 3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.235 -3.793 5.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.064 -3.598 4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.309 -5.111 4.292 1.00 0.00 H new ATOM 188 N LYS A 11 -0.356 -0.562 1.911 1.00 0.00 N ATOM 189 CA LYS A 11 -1.474 -0.390 2.820 1.00 0.00 C ATOM 190 C LYS A 11 -2.440 0.675 2.315 1.00 0.00 C ATOM 191 O LYS A 11 -3.663 0.538 2.472 1.00 0.00 O ATOM 192 CB LYS A 11 -1.015 -0.102 4.263 1.00 0.00 C ATOM 193 CG LYS A 11 -0.270 1.205 4.467 1.00 0.00 C ATOM 194 CD LYS A 11 0.126 1.373 5.915 1.00 0.00 C ATOM 195 CE LYS A 11 0.817 2.700 6.164 1.00 0.00 C ATOM 196 NZ LYS A 11 1.205 2.857 7.582 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.515 -0.123 2.210 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.011 -1.338 2.847 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.891 -0.105 4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.374 -0.920 4.591 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.619 1.225 3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.899 2.040 4.157 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.761 1.302 6.544 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.789 0.558 6.207 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.704 2.772 5.534 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.154 3.515 5.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.674 3.776 7.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.356 2.813 8.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.858 2.093 7.850 1.00 0.00 H new ATOM 210 N ILE A 12 -1.899 1.707 1.670 1.00 0.00 N ATOM 211 CA ILE A 12 -2.719 2.779 1.119 1.00 0.00 C ATOM 212 C ILE A 12 -3.585 2.227 -0.014 1.00 0.00 C ATOM 213 O ILE A 12 -4.755 2.564 -0.127 1.00 0.00 O ATOM 214 CB ILE A 12 -1.858 3.982 0.620 1.00 0.00 C ATOM 215 CG1 ILE A 12 -1.020 4.581 1.773 1.00 0.00 C ATOM 216 CG2 ILE A 12 -2.729 5.062 -0.020 1.00 0.00 C ATOM 217 CD1 ILE A 12 -1.831 5.094 2.956 1.00 0.00 C ATOM 0 H ILE A 12 -0.897 1.822 1.517 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.358 3.159 1.916 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.176 3.601 -0.140 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.325 3.821 2.130 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.421 5.402 1.379 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.099 5.885 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.263 4.641 -0.872 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.448 5.431 0.712 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.157 5.495 3.713 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.507 5.880 2.620 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.410 4.275 3.383 1.00 0.00 H new ATOM 229 N ARG A 13 -3.001 1.337 -0.811 1.00 0.00 N ATOM 230 CA ARG A 13 -3.701 0.640 -1.886 1.00 0.00 C ATOM 231 C ARG A 13 -4.945 -0.047 -1.361 1.00 0.00 C ATOM 232 O ARG A 13 -6.010 0.079 -1.946 1.00 0.00 O ATOM 233 CB ARG A 13 -2.789 -0.390 -2.565 1.00 0.00 C ATOM 234 CG ARG A 13 -1.718 0.204 -3.466 1.00 0.00 C ATOM 235 CD ARG A 13 -0.657 -0.830 -3.824 1.00 0.00 C ATOM 236 NE ARG A 13 -1.225 -2.029 -4.445 1.00 0.00 N ATOM 237 CZ ARG A 13 -0.582 -3.202 -4.605 1.00 0.00 C ATOM 238 NH1 ARG A 13 0.687 -3.346 -4.202 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 -1.215 -4.227 -5.165 1.00 0.00 N ATOM 0 H ARG A 13 -2.018 1.077 -0.728 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.993 1.387 -2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.304 -0.989 -1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.406 -1.068 -3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.178 0.586 -4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.249 1.051 -2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.067 -0.381 -4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.114 -1.115 -2.923 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.185 -1.971 -4.784 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.177 -2.563 -3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.164 -4.239 -4.328 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.182 -4.123 -5.471 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.734 -5.118 -5.289 1.00 0.00 H new ATOM 253 N LEU A 14 -4.805 -0.728 -0.236 1.00 0.00 N ATOM 254 CA LEU A 14 -5.913 -1.439 0.387 1.00 0.00 C ATOM 255 C LEU A 14 -6.957 -0.454 0.906 1.00 0.00 C ATOM 256 O LEU A 14 -8.153 -0.627 0.678 1.00 0.00 O ATOM 257 CB LEU A 14 -5.408 -2.331 1.534 1.00 0.00 C ATOM 258 CG LEU A 14 -6.475 -3.145 2.284 1.00 0.00 C ATOM 259 CD1 LEU A 14 -7.166 -4.131 1.356 1.00 0.00 C ATOM 260 CD2 LEU A 14 -5.861 -3.871 3.461 1.00 0.00 C ATOM 0 H LEU A 14 -3.923 -0.805 0.271 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.377 -2.074 -0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.671 -3.024 1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.889 -1.700 2.256 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.226 -2.448 2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.915 -4.692 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.650 -3.588 0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.429 -4.820 0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.632 -4.441 3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.085 -4.549 3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.423 -3.146 4.147 1.00 0.00 H new ATOM 272 N ALA A 15 -6.490 0.595 1.566 1.00 0.00 N ATOM 273 CA ALA A 15 -7.361 1.611 2.152 1.00 0.00 C ATOM 274 C ALA A 15 -8.142 2.367 1.073 1.00 0.00 C ATOM 275 O ALA A 15 -9.336 2.664 1.238 1.00 0.00 O ATOM 276 CB ALA A 15 -6.547 2.580 2.999 1.00 0.00 C ATOM 0 H ALA A 15 -5.496 0.769 1.712 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.084 1.105 2.792 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.209 3.332 3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.049 2.033 3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.800 3.070 2.375 1.00 0.00 H new ATOM 282 N ALA A 16 -7.472 2.659 -0.021 1.00 0.00 N ATOM 283 CA ALA A 16 -8.059 3.371 -1.139 1.00 0.00 C ATOM 284 C ALA A 16 -8.963 2.460 -1.966 1.00 0.00 C ATOM 285 O ALA A 16 -9.888 2.924 -2.632 1.00 0.00 O ATOM 286 CB ALA A 16 -6.962 3.978 -2.001 1.00 0.00 C ATOM 0 H ALA A 16 -6.494 2.407 -0.162 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.682 4.175 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.411 4.511 -2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.372 4.673 -1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.316 3.186 -2.379 1.00 0.00 H new ATOM 292 N ALA A 17 -8.695 1.169 -1.921 1.00 0.00 N ATOM 293 CA ALA A 17 -9.508 0.190 -2.633 1.00 0.00 C ATOM 294 C ALA A 17 -10.753 -0.146 -1.835 1.00 0.00 C ATOM 295 O ALA A 17 -11.752 -0.611 -2.382 1.00 0.00 O ATOM 296 CB ALA A 17 -8.715 -1.069 -2.923 1.00 0.00 C ATOM 0 H ALA A 17 -7.917 0.768 -1.397 1.00 0.00 H new ATOM 0 HA ALA A 17 -9.808 0.630 -3.584 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.346 -1.782 -3.454 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.850 -0.821 -3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.378 -1.511 -1.985 1.00 0.00 H new ATOM 302 N PHE A 18 -10.666 0.063 -0.539 1.00 0.00 N ATOM 303 CA PHE A 18 -11.755 -0.197 0.381 1.00 0.00 C ATOM 304 C PHE A 18 -12.914 0.782 0.162 1.00 0.00 C ATOM 305 O PHE A 18 -14.080 0.415 0.287 1.00 0.00 O ATOM 306 CB PHE A 18 -11.233 -0.112 1.827 1.00 0.00 C ATOM 307 CG PHE A 18 -12.276 -0.338 2.876 1.00 0.00 C ATOM 308 CD1 PHE A 18 -12.742 0.710 3.651 1.00 0.00 C ATOM 309 CD2 PHE A 18 -12.800 -1.595 3.075 1.00 0.00 C ATOM 310 CE1 PHE A 18 -13.711 0.501 4.605 1.00 0.00 C ATOM 311 CE2 PHE A 18 -13.768 -1.809 4.026 1.00 0.00 C ATOM 312 CZ PHE A 18 -14.224 -0.761 4.792 1.00 0.00 C ATOM 0 H PHE A 18 -9.825 0.423 -0.087 1.00 0.00 H new ATOM 0 HA PHE A 18 -12.139 -1.200 0.196 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.439 -0.847 1.957 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.786 0.870 1.982 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -12.341 1.702 3.505 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -12.446 -2.422 2.477 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -14.068 1.325 5.205 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -14.171 -2.800 4.172 1.00 0.00 H new ATOM 0 HZ PHE A 18 -14.985 -0.930 5.540 1.00 0.00 H new ATOM 322 N LYS A 19 -12.579 2.015 -0.138 1.00 0.00 N ATOM 323 CA LYS A 19 -13.562 3.051 -0.374 1.00 0.00 C ATOM 324 C LYS A 19 -14.310 2.817 -1.685 1.00 0.00 C ATOM 325 O LYS A 19 -13.792 3.197 -2.754 1.00 0.00 O ATOM 326 CB LYS A 19 -12.883 4.419 -0.372 1.00 0.00 C ATOM 327 CG LYS A 19 -12.056 4.684 0.883 1.00 0.00 C ATOM 328 CD LYS A 19 -12.894 4.565 2.147 1.00 0.00 C ATOM 329 CE LYS A 19 -13.894 5.708 2.281 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.851 5.484 3.383 1.00 0.00 N1+ ATOM 331 OXT LYS A 19 -15.424 2.247 -1.654 1.00 0.00 O ATOM 0 H LYS A 19 -11.613 2.331 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.297 3.020 0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.237 4.497 -1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.644 5.194 -0.467 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.227 3.977 0.928 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.621 5.682 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.429 3.615 2.139 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.238 4.554 3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.357 6.641 2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.440 5.822 1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.512 6.285 3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.383 4.608 3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.333 5.401 4.281 1.00 0.00 H new TER 345 LYS A 19