USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 184 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 PHE N :NH3+ -116:sc= 0.568 (180deg=-0.102) USER MOD Single : A 7 ASN : amide:sc= -0.143 K(o=-0.14,f=-1.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -143:sc= -0.29 (180deg=-1.43!) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.269 (180deg=-1.27!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.121 4.252 -4.279 1.00 0.00 N ATOM 2 CA PHE A 1 2.335 3.031 -3.959 1.00 0.00 C ATOM 3 C PHE A 1 3.268 1.952 -3.426 1.00 0.00 C ATOM 4 O PHE A 1 3.082 0.764 -3.705 1.00 0.00 O ATOM 5 CB PHE A 1 1.630 2.536 -5.227 1.00 0.00 C ATOM 6 CG PHE A 1 2.637 2.391 -6.348 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.999 3.508 -7.113 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.208 1.141 -6.623 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.930 3.375 -8.145 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.140 1.009 -7.658 1.00 0.00 C ATOM 11 CZ PHE A 1 4.499 2.128 -8.420 1.00 0.00 C ATOM 0 H1 PHE A 1 2.819 5.031 -3.660 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.133 4.063 -4.129 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.962 4.517 -5.272 1.00 0.00 H new ATOM 0 HA PHE A 1 1.588 3.262 -3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 1 1.145 1.579 -5.035 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.847 3.237 -5.517 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.558 4.471 -6.904 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.928 0.279 -6.036 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.211 4.237 -8.732 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.582 0.046 -7.869 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.216 2.027 -9.221 1.00 0.00 H new ATOM 23 N LEU A 2 4.269 2.364 -2.656 1.00 0.00 N ATOM 24 CA LEU A 2 5.220 1.416 -2.090 1.00 0.00 C ATOM 25 C LEU A 2 5.150 1.440 -0.564 1.00 0.00 C ATOM 26 O LEU A 2 5.096 2.513 0.037 1.00 0.00 O ATOM 27 CB LEU A 2 6.647 1.768 -2.530 1.00 0.00 C ATOM 28 CG LEU A 2 6.641 2.425 -3.918 1.00 0.00 C ATOM 29 CD1 LEU A 2 8.063 2.869 -4.275 1.00 0.00 C ATOM 30 CD2 LEU A 2 6.138 1.426 -4.964 1.00 0.00 C ATOM 0 H LEU A 2 4.442 3.339 -2.411 1.00 0.00 H new ATOM 0 HA LEU A 2 4.962 0.420 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.100 2.443 -1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.259 0.866 -2.552 1.00 0.00 H new ATOM 0 HG LEU A 2 5.979 3.291 -3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.062 3.336 -5.260 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.417 3.586 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.723 2.002 -4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.136 1.898 -5.947 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.794 0.556 -4.981 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.125 1.112 -4.710 1.00 0.00 H new ATOM 42 N PRO A 3 5.154 0.289 0.068 1.00 0.00 N ATOM 43 CA PRO A 3 5.108 0.193 1.554 1.00 0.00 C ATOM 44 C PRO A 3 6.396 0.716 2.182 1.00 0.00 C ATOM 45 O PRO A 3 7.481 0.565 1.616 1.00 0.00 O ATOM 46 CB PRO A 3 4.909 -1.301 1.838 1.00 0.00 C ATOM 47 CG PRO A 3 5.315 -2.024 0.594 1.00 0.00 C ATOM 48 CD PRO A 3 5.204 -1.036 -0.569 1.00 0.00 C ATOM 0 HA PRO A 3 4.310 0.800 1.983 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.514 -1.619 2.687 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.870 -1.514 2.089 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.335 -2.398 0.683 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.672 -2.888 0.426 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.057 -1.120 -1.242 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.310 -1.223 -1.163 1.00 0.00 H new ATOM 56 N ILE A 4 6.273 1.339 3.345 1.00 0.00 N ATOM 57 CA ILE A 4 7.432 1.903 4.034 1.00 0.00 C ATOM 58 C ILE A 4 8.523 0.853 4.229 1.00 0.00 C ATOM 59 O ILE A 4 9.677 1.192 4.495 1.00 0.00 O ATOM 60 CB ILE A 4 7.011 2.461 5.399 1.00 0.00 C ATOM 61 CG1 ILE A 4 5.641 3.148 5.295 1.00 0.00 C ATOM 62 CG2 ILE A 4 8.037 3.489 5.882 1.00 0.00 C ATOM 63 CD1 ILE A 4 5.642 4.167 4.145 1.00 0.00 C ATOM 0 H ILE A 4 5.387 1.468 3.833 1.00 0.00 H new ATOM 0 HA ILE A 4 7.832 2.707 3.415 1.00 0.00 H new ATOM 0 HB ILE A 4 6.953 1.632 6.104 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.864 2.402 5.128 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.406 3.649 6.234 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.731 3.881 6.852 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.013 3.013 5.975 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.099 4.307 5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.665 4.646 4.083 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.406 4.923 4.329 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.856 3.656 3.206 1.00 0.00 H new ATOM 75 N ILE A 5 8.156 -0.411 4.106 1.00 0.00 N ATOM 76 CA ILE A 5 9.111 -1.500 4.292 1.00 0.00 C ATOM 77 C ILE A 5 10.202 -1.465 3.226 1.00 0.00 C ATOM 78 O ILE A 5 11.364 -1.762 3.510 1.00 0.00 O ATOM 79 CB ILE A 5 8.388 -2.855 4.233 1.00 0.00 C ATOM 80 CG1 ILE A 5 7.070 -2.786 5.021 1.00 0.00 C ATOM 81 CG2 ILE A 5 9.276 -3.941 4.848 1.00 0.00 C ATOM 82 CD1 ILE A 5 7.353 -2.401 6.474 1.00 0.00 C ATOM 0 H ILE A 5 7.208 -0.712 3.879 1.00 0.00 H new ATOM 0 HA ILE A 5 9.574 -1.372 5.270 1.00 0.00 H new ATOM 0 HB ILE A 5 8.177 -3.093 3.190 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.401 -2.055 4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.562 -3.750 4.983 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.760 -4.900 4.805 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.210 -4.006 4.291 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.490 -3.691 5.887 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.415 -2.354 7.027 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.005 -3.148 6.928 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.841 -1.427 6.504 1.00 0.00 H new ATOM 94 N ILE A 6 9.833 -1.123 2.002 1.00 0.00 N ATOM 95 CA ILE A 6 10.807 -1.088 0.920 1.00 0.00 C ATOM 96 C ILE A 6 11.803 0.044 1.122 1.00 0.00 C ATOM 97 O ILE A 6 12.956 -0.048 0.699 1.00 0.00 O ATOM 98 CB ILE A 6 10.107 -0.957 -0.442 1.00 0.00 C ATOM 99 CG1 ILE A 6 8.717 -1.610 -0.394 1.00 0.00 C ATOM 100 CG2 ILE A 6 10.942 -1.666 -1.508 1.00 0.00 C ATOM 101 CD1 ILE A 6 8.798 -2.988 0.278 1.00 0.00 C ATOM 0 H ILE A 6 8.882 -0.869 1.734 1.00 0.00 H new ATOM 0 HA ILE A 6 11.356 -2.030 0.932 1.00 0.00 H new ATOM 0 HB ILE A 6 10.002 0.101 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.026 -0.970 0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.321 -1.713 -1.404 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.449 -1.576 -2.476 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.930 -1.209 -1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.043 -2.720 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.806 -3.439 0.305 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.473 -3.630 -0.288 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.173 -2.875 1.295 1.00 0.00 H new ATOM 113 N ASN A 7 11.368 1.100 1.787 1.00 0.00 N ATOM 114 CA ASN A 7 12.254 2.230 2.041 1.00 0.00 C ATOM 115 C ASN A 7 13.485 1.744 2.794 1.00 0.00 C ATOM 116 O ASN A 7 14.615 2.108 2.467 1.00 0.00 O ATOM 117 CB ASN A 7 11.540 3.307 2.863 1.00 0.00 C ATOM 118 CG ASN A 7 10.506 4.037 2.006 1.00 0.00 C ATOM 119 OD1 ASN A 7 10.608 4.048 0.777 1.00 0.00 O ATOM 120 ND2 ASN A 7 9.500 4.638 2.577 1.00 0.00 N ATOM 0 H ASN A 7 10.423 1.202 2.157 1.00 0.00 H new ATOM 0 HA ASN A 7 12.550 2.665 1.086 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.051 2.851 3.724 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.268 4.020 3.250 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.801 5.115 2.008 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.412 4.631 3.593 1.00 0.00 H new ATOM 127 N LEU A 8 13.250 0.902 3.793 1.00 0.00 N ATOM 128 CA LEU A 8 14.338 0.335 4.586 1.00 0.00 C ATOM 129 C LEU A 8 15.362 -0.291 3.664 1.00 0.00 C ATOM 130 O LEU A 8 16.562 -0.017 3.749 1.00 0.00 O ATOM 131 CB LEU A 8 13.799 -0.769 5.492 1.00 0.00 C ATOM 132 CG LEU A 8 13.066 -0.193 6.703 1.00 0.00 C ATOM 133 CD1 LEU A 8 11.997 0.804 6.253 1.00 0.00 C ATOM 134 CD2 LEU A 8 12.387 -1.343 7.443 1.00 0.00 C ATOM 0 H LEU A 8 12.318 0.596 4.074 1.00 0.00 H new ATOM 0 HA LEU A 8 14.786 1.131 5.180 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.121 -1.408 4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.622 -1.398 5.830 1.00 0.00 H new ATOM 0 HG LEU A 8 13.778 0.320 7.349 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.483 1.206 7.126 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.468 1.618 5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.277 0.299 5.609 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.857 -0.954 8.312 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.679 -1.836 6.777 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.140 -2.061 7.768 1.00 0.00 H new ATOM 146 N LYS A 9 14.858 -1.148 2.788 1.00 0.00 N ATOM 147 CA LYS A 9 15.701 -1.852 1.829 1.00 0.00 C ATOM 148 C LYS A 9 16.280 -0.854 0.847 1.00 0.00 C ATOM 149 O LYS A 9 17.458 -0.921 0.484 1.00 0.00 O ATOM 150 CB LYS A 9 14.882 -2.916 1.086 1.00 0.00 C ATOM 151 CG LYS A 9 13.884 -3.581 2.048 1.00 0.00 C ATOM 152 CD LYS A 9 14.634 -4.339 3.152 1.00 0.00 C ATOM 153 CE LYS A 9 13.754 -4.415 4.408 1.00 0.00 C ATOM 154 NZ LYS A 9 14.588 -4.781 5.586 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.866 -1.374 2.721 1.00 0.00 H new ATOM 0 HA LYS A 9 16.513 -2.351 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.347 -2.459 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.547 -3.668 0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.237 -2.824 2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.241 -4.268 1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.888 -5.343 2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.572 -3.834 3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.266 -3.456 4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.965 -5.153 4.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.988 -4.831 6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.034 -5.706 5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.326 -4.061 5.726 1.00 0.00 H new ATOM 168 N ALA A 10 15.446 0.092 0.446 1.00 0.00 N ATOM 169 CA ALA A 10 15.877 1.130 -0.467 1.00 0.00 C ATOM 170 C ALA A 10 17.115 1.799 0.109 1.00 0.00 C ATOM 171 O ALA A 10 18.110 1.999 -0.587 1.00 0.00 O ATOM 172 CB ALA A 10 14.756 2.152 -0.634 1.00 0.00 C ATOM 0 H ALA A 10 14.471 0.160 0.739 1.00 0.00 H new ATOM 0 HA ALA A 10 16.113 0.704 -1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.077 2.935 -1.321 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.870 1.659 -1.035 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.519 2.593 0.334 1.00 0.00 H new ATOM 178 N LEU A 11 17.057 2.111 1.397 1.00 0.00 N ATOM 179 CA LEU A 11 18.195 2.722 2.068 1.00 0.00 C ATOM 180 C LEU A 11 19.338 1.719 2.099 1.00 0.00 C ATOM 181 O LEU A 11 20.501 2.065 1.878 1.00 0.00 O ATOM 182 CB LEU A 11 17.815 3.121 3.497 1.00 0.00 C ATOM 183 CG LEU A 11 16.775 4.245 3.457 1.00 0.00 C ATOM 184 CD1 LEU A 11 15.908 4.198 4.717 1.00 0.00 C ATOM 185 CD2 LEU A 11 17.489 5.596 3.391 1.00 0.00 C ATOM 0 H LEU A 11 16.244 1.953 1.992 1.00 0.00 H new ATOM 0 HA LEU A 11 18.500 3.619 1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.414 2.260 4.031 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.700 3.450 4.041 1.00 0.00 H new ATOM 0 HG LEU A 11 16.144 4.115 2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.171 5.000 4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.396 3.237 4.771 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.538 4.323 5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.750 6.397 3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.121 5.717 4.271 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.105 5.638 2.493 1.00 0.00 H new ATOM 197 N ALA A 12 18.991 0.462 2.355 1.00 0.00 N ATOM 198 CA ALA A 12 19.987 -0.601 2.397 1.00 0.00 C ATOM 199 C ALA A 12 20.721 -0.667 1.065 1.00 0.00 C ATOM 200 O ALA A 12 21.941 -0.823 1.024 1.00 0.00 O ATOM 201 CB ALA A 12 19.324 -1.951 2.691 1.00 0.00 C ATOM 0 H ALA A 12 18.035 0.156 2.535 1.00 0.00 H new ATOM 0 HA ALA A 12 20.697 -0.383 3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.084 -2.732 2.718 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.817 -1.905 3.655 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.599 -2.178 1.910 1.00 0.00 H new ATOM 207 N ALA A 13 19.978 -0.528 -0.024 1.00 0.00 N ATOM 208 CA ALA A 13 20.582 -0.563 -1.348 1.00 0.00 C ATOM 209 C ALA A 13 21.649 0.517 -1.431 1.00 0.00 C ATOM 210 O ALA A 13 22.672 0.352 -2.097 1.00 0.00 O ATOM 211 CB ALA A 13 19.519 -0.335 -2.422 1.00 0.00 C ATOM 0 H ALA A 13 18.967 -0.391 -0.018 1.00 0.00 H new ATOM 0 HA ALA A 13 21.034 -1.540 -1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.985 -0.364 -3.407 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.762 -1.116 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.051 0.638 -2.270 1.00 0.00 H new ATOM 217 N LEU A 14 21.412 1.608 -0.722 1.00 0.00 N ATOM 218 CA LEU A 14 22.359 2.698 -0.677 1.00 0.00 C ATOM 219 C LEU A 14 23.445 2.355 0.331 1.00 0.00 C ATOM 220 O LEU A 14 24.637 2.469 0.050 1.00 0.00 O ATOM 221 CB LEU A 14 21.618 3.970 -0.271 1.00 0.00 C ATOM 222 CG LEU A 14 22.600 5.036 0.200 1.00 0.00 C ATOM 223 CD1 LEU A 14 21.939 6.386 0.024 1.00 0.00 C ATOM 224 CD2 LEU A 14 22.935 4.838 1.685 1.00 0.00 C ATOM 0 H LEU A 14 20.568 1.758 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 14 22.822 2.858 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.042 4.347 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.908 3.745 0.525 1.00 0.00 H new ATOM 0 HG LEU A 14 23.521 4.968 -0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 14 22.620 7.170 0.354 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.694 6.537 -1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.026 6.424 0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.637 5.608 2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.022 4.911 2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.383 3.855 1.829 1.00 0.00 H new ATOM 236 N ALA A 15 23.016 1.923 1.508 1.00 0.00 N ATOM 237 CA ALA A 15 23.944 1.552 2.570 1.00 0.00 C ATOM 238 C ALA A 15 24.943 0.506 2.083 1.00 0.00 C ATOM 239 O ALA A 15 26.138 0.601 2.363 1.00 0.00 O ATOM 240 CB ALA A 15 23.168 0.985 3.765 1.00 0.00 C ATOM 0 H ALA A 15 22.031 1.820 1.753 1.00 0.00 H new ATOM 0 HA ALA A 15 24.489 2.447 2.870 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.867 0.710 4.555 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.475 1.739 4.140 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.610 0.103 3.451 1.00 0.00 H new ATOM 246 N LYS A 16 24.460 -0.492 1.359 1.00 0.00 N ATOM 247 CA LYS A 16 25.343 -1.539 0.857 1.00 0.00 C ATOM 248 C LYS A 16 26.240 -0.999 -0.252 1.00 0.00 C ATOM 249 O LYS A 16 27.274 -1.587 -0.565 1.00 0.00 O ATOM 250 CB LYS A 16 24.523 -2.720 0.338 1.00 0.00 C ATOM 251 CG LYS A 16 24.331 -3.747 1.463 1.00 0.00 C ATOM 252 CD LYS A 16 23.344 -3.200 2.512 1.00 0.00 C ATOM 253 CE LYS A 16 24.072 -2.869 3.818 1.00 0.00 C ATOM 254 NZ LYS A 16 24.821 -4.065 4.296 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.477 -0.601 1.108 1.00 0.00 H new ATOM 0 HA LYS A 16 25.973 -1.879 1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.554 -2.373 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 16 25.029 -3.183 -0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.955 -4.684 1.051 1.00 0.00 H new ATOM 0 HG3 LYS A 16 25.289 -3.967 1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.854 -2.306 2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.562 -3.936 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.759 -2.037 3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.354 -2.552 4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 24.776 -4.111 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.396 -4.925 3.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 25.814 -3.996 3.995 1.00 0.00 H new ATOM 268 N LYS A 17 25.853 0.127 -0.837 1.00 0.00 N ATOM 269 CA LYS A 17 26.656 0.726 -1.892 1.00 0.00 C ATOM 270 C LYS A 17 27.995 1.143 -1.312 1.00 0.00 C ATOM 271 O LYS A 17 29.048 0.895 -1.898 1.00 0.00 O ATOM 272 CB LYS A 17 25.935 1.952 -2.466 1.00 0.00 C ATOM 273 CG LYS A 17 26.731 2.537 -3.647 1.00 0.00 C ATOM 274 CD LYS A 17 26.971 4.035 -3.409 1.00 0.00 C ATOM 275 CE LYS A 17 25.646 4.801 -3.542 1.00 0.00 C ATOM 276 NZ LYS A 17 24.890 4.306 -4.729 1.00 0.00 N1+ ATOM 0 H LYS A 17 25.001 0.637 -0.603 1.00 0.00 H new ATOM 0 HA LYS A 17 26.809 0.002 -2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 17 24.935 1.672 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 17 25.815 2.708 -1.690 1.00 0.00 H new ATOM 0 HG2 LYS A 17 27.683 2.017 -3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 17 26.184 2.389 -4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 17 27.394 4.192 -2.417 1.00 0.00 H new ATOM 0 HD3 LYS A 17 27.696 4.416 -4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 17 25.049 4.671 -2.640 1.00 0.00 H new ATOM 0 HE3 LYS A 17 25.842 5.868 -3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 24.190 5.019 -5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 25.550 4.133 -5.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 24.402 3.421 -4.485 1.00 0.00 H new ATOM 290 N ILE A 18 27.936 1.767 -0.147 1.00 0.00 N ATOM 291 CA ILE A 18 29.129 2.216 0.543 1.00 0.00 C ATOM 292 C ILE A 18 29.554 1.168 1.557 1.00 0.00 C ATOM 293 O ILE A 18 30.552 1.333 2.263 1.00 0.00 O ATOM 294 CB ILE A 18 28.845 3.563 1.221 1.00 0.00 C ATOM 295 CG1 ILE A 18 27.920 3.356 2.437 1.00 0.00 C ATOM 296 CG2 ILE A 18 28.166 4.487 0.203 1.00 0.00 C ATOM 297 CD1 ILE A 18 26.597 4.109 2.251 1.00 0.00 C ATOM 0 H ILE A 18 27.065 1.974 0.342 1.00 0.00 H new ATOM 0 HA ILE A 18 29.945 2.353 -0.167 1.00 0.00 H new ATOM 0 HB ILE A 18 29.778 4.008 1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.722 2.293 2.572 1.00 0.00 H new ATOM 0 HG13 ILE A 18 28.418 3.705 3.342 1.00 0.00 H new ATOM 0 HG21 ILE A 18 27.957 5.450 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 18 28.826 4.633 -0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.232 4.035 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.961 3.948 3.122 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.797 5.175 2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 18 26.091 3.740 1.359 1.00 0.00 H new ATOM 309 N LEU A 19 28.780 0.085 1.617 1.00 0.00 N ATOM 310 CA LEU A 19 29.063 -1.005 2.540 1.00 0.00 C ATOM 311 C LEU A 19 29.045 -0.503 3.980 1.00 0.00 C ATOM 312 O LEU A 19 29.901 -0.874 4.786 1.00 0.00 O ATOM 313 CB LEU A 19 30.428 -1.602 2.211 1.00 0.00 C ATOM 314 CG LEU A 19 30.303 -2.518 0.991 1.00 0.00 C ATOM 315 CD1 LEU A 19 31.552 -2.387 0.117 1.00 0.00 C ATOM 316 CD2 LEU A 19 30.159 -3.969 1.460 1.00 0.00 C ATOM 0 H LEU A 19 27.954 -0.058 1.036 1.00 0.00 H new ATOM 0 HA LEU A 19 28.295 -1.771 2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 19 31.146 -0.807 2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.806 -2.165 3.065 1.00 0.00 H new ATOM 0 HG LEU A 19 29.426 -2.231 0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 19 31.459 -3.041 -0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 19 31.656 -1.354 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 19 32.431 -2.673 0.694 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.070 -4.624 0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.037 -4.253 2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.268 -4.064 2.080 1.00 0.00 H new HETATM 328 N NH2 A 20 28.111 0.323 4.351 1.00 0.00 N TER 331 NH2 A 20