USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=4 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+ -175:sc= -0.0824 (180deg=-0.0888) USER MOD Single : A 7 ASN : amide:sc= -1.77! C(o=-1.8!,f=-8.6!) USER MOD Single : A 9 LYS NZ :NH3+ -150:sc= -0.271 (180deg=-1.81!) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= -0.849 (180deg=-2.61!) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.628 (180deg=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.434 4.751 -3.660 1.00 0.00 N ATOM 2 CA PHE A 1 4.229 3.972 -4.651 1.00 0.00 C ATOM 3 C PHE A 1 5.589 3.590 -4.044 1.00 0.00 C ATOM 4 O PHE A 1 6.338 2.798 -4.618 1.00 0.00 O ATOM 5 CB PHE A 1 4.396 4.790 -5.947 1.00 0.00 C ATOM 6 CG PHE A 1 5.537 5.780 -5.828 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.408 6.920 -5.021 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.718 5.568 -6.546 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.462 7.842 -4.938 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.773 6.486 -6.460 1.00 0.00 C ATOM 11 CZ PHE A 1 7.642 7.623 -5.656 1.00 0.00 C ATOM 0 H1 PHE A 1 2.485 4.934 -4.043 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.352 4.208 -2.777 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.910 5.656 -3.468 1.00 0.00 H new ATOM 0 HA PHE A 1 3.703 3.051 -4.902 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.581 4.116 -6.784 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.470 5.323 -6.166 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.498 7.088 -4.464 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.817 4.692 -7.170 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.362 8.722 -4.319 1.00 0.00 H new ATOM 0 HE2 PHE A 1 8.685 6.316 -7.013 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.453 8.333 -5.590 1.00 0.00 H new ATOM 23 N LEU A 2 5.886 4.135 -2.867 1.00 0.00 N ATOM 24 CA LEU A 2 7.134 3.828 -2.173 1.00 0.00 C ATOM 25 C LEU A 2 6.811 3.152 -0.841 1.00 0.00 C ATOM 26 O LEU A 2 6.798 3.798 0.210 1.00 0.00 O ATOM 27 CB LEU A 2 7.929 5.120 -1.926 1.00 0.00 C ATOM 28 CG LEU A 2 9.263 5.074 -2.681 1.00 0.00 C ATOM 29 CD1 LEU A 2 10.135 3.953 -2.121 1.00 0.00 C ATOM 30 CD2 LEU A 2 9.017 4.825 -4.172 1.00 0.00 C ATOM 0 H LEU A 2 5.280 4.791 -2.374 1.00 0.00 H new ATOM 0 HA LEU A 2 7.738 3.159 -2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.347 5.982 -2.253 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.111 5.245 -0.859 1.00 0.00 H new ATOM 0 HG LEU A 2 9.770 6.031 -2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.082 3.924 -2.661 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.326 4.134 -1.063 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.621 2.999 -2.239 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.971 4.794 -4.698 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.500 3.874 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.404 5.629 -4.579 1.00 0.00 H new ATOM 42 N PRO A 3 6.533 1.872 -0.861 1.00 0.00 N ATOM 43 CA PRO A 3 6.183 1.115 0.376 1.00 0.00 C ATOM 44 C PRO A 3 7.261 1.254 1.448 1.00 0.00 C ATOM 45 O PRO A 3 8.458 1.148 1.167 1.00 0.00 O ATOM 46 CB PRO A 3 6.045 -0.337 -0.094 1.00 0.00 C ATOM 47 CG PRO A 3 6.668 -0.383 -1.452 1.00 0.00 C ATOM 48 CD PRO A 3 6.518 1.009 -2.047 1.00 0.00 C ATOM 0 HA PRO A 3 5.271 1.489 0.841 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.548 -1.020 0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.998 -0.638 -0.133 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.719 -0.665 -1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.176 -1.127 -2.079 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.333 1.247 -2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.590 1.111 -2.610 1.00 0.00 H new ATOM 56 N ILE A 4 6.822 1.499 2.670 1.00 0.00 N ATOM 57 CA ILE A 4 7.744 1.678 3.790 1.00 0.00 C ATOM 58 C ILE A 4 8.388 0.359 4.197 1.00 0.00 C ATOM 59 O ILE A 4 9.452 0.344 4.813 1.00 0.00 O ATOM 60 CB ILE A 4 7.009 2.293 4.990 1.00 0.00 C ATOM 61 CG1 ILE A 4 5.991 3.332 4.494 1.00 0.00 C ATOM 62 CG2 ILE A 4 8.018 2.979 5.920 1.00 0.00 C ATOM 63 CD1 ILE A 4 6.685 4.340 3.574 1.00 0.00 C ATOM 0 H ILE A 4 5.836 1.579 2.917 1.00 0.00 H new ATOM 0 HA ILE A 4 8.534 2.355 3.465 1.00 0.00 H new ATOM 0 HB ILE A 4 6.491 1.503 5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.182 2.835 3.959 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.542 3.849 5.342 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.492 3.414 6.770 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.741 2.245 6.277 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.539 3.766 5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.959 5.074 3.225 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.479 4.847 4.123 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.112 3.817 2.718 1.00 0.00 H new ATOM 75 N ILE A 5 7.746 -0.744 3.855 1.00 0.00 N ATOM 76 CA ILE A 5 8.284 -2.053 4.207 1.00 0.00 C ATOM 77 C ILE A 5 9.601 -2.302 3.472 1.00 0.00 C ATOM 78 O ILE A 5 10.552 -2.836 4.045 1.00 0.00 O ATOM 79 CB ILE A 5 7.274 -3.155 3.855 1.00 0.00 C ATOM 80 CG1 ILE A 5 5.862 -2.728 4.272 1.00 0.00 C ATOM 81 CG2 ILE A 5 7.645 -4.448 4.590 1.00 0.00 C ATOM 82 CD1 ILE A 5 5.839 -2.433 5.771 1.00 0.00 C ATOM 0 H ILE A 5 6.865 -0.765 3.342 1.00 0.00 H new ATOM 0 HA ILE A 5 8.470 -2.072 5.281 1.00 0.00 H new ATOM 0 HB ILE A 5 7.297 -3.323 2.778 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.558 -1.844 3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.148 -3.516 4.035 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.927 -5.228 4.339 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.644 -4.764 4.289 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.628 -4.273 5.666 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.835 -2.129 6.067 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.125 -3.329 6.323 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.541 -1.630 5.995 1.00 0.00 H new ATOM 94 N ILE A 6 9.659 -1.910 2.206 1.00 0.00 N ATOM 95 CA ILE A 6 10.866 -2.103 1.418 1.00 0.00 C ATOM 96 C ILE A 6 11.832 -0.938 1.606 1.00 0.00 C ATOM 97 O ILE A 6 13.020 -1.058 1.319 1.00 0.00 O ATOM 98 CB ILE A 6 10.541 -2.274 -0.075 1.00 0.00 C ATOM 99 CG1 ILE A 6 9.023 -2.361 -0.289 1.00 0.00 C ATOM 100 CG2 ILE A 6 11.190 -3.557 -0.601 1.00 0.00 C ATOM 101 CD1 ILE A 6 8.469 -3.636 0.352 1.00 0.00 C ATOM 0 H ILE A 6 8.891 -1.460 1.708 1.00 0.00 H new ATOM 0 HA ILE A 6 11.341 -3.017 1.774 1.00 0.00 H new ATOM 0 HB ILE A 6 10.931 -1.410 -0.613 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.537 -1.487 0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.798 -2.355 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.957 -3.675 -1.659 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.271 -3.498 -0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.805 -4.413 -0.047 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.392 -3.685 0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.943 -4.507 -0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.677 -3.626 1.422 1.00 0.00 H new ATOM 113 N ASN A 7 11.328 0.185 2.101 1.00 0.00 N ATOM 114 CA ASN A 7 12.187 1.351 2.318 1.00 0.00 C ATOM 115 C ASN A 7 13.356 0.978 3.216 1.00 0.00 C ATOM 116 O ASN A 7 14.504 1.346 2.958 1.00 0.00 O ATOM 117 CB ASN A 7 11.388 2.476 2.983 1.00 0.00 C ATOM 118 CG ASN A 7 10.887 3.472 1.937 1.00 0.00 C ATOM 119 OD1 ASN A 7 11.187 3.338 0.750 1.00 0.00 O ATOM 120 ND2 ASN A 7 10.141 4.472 2.308 1.00 0.00 N ATOM 0 H ASN A 7 10.349 0.317 2.357 1.00 0.00 H new ATOM 0 HA ASN A 7 12.561 1.689 1.352 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.542 2.056 3.527 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.013 2.991 3.713 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.806 5.143 1.616 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.891 4.585 3.290 1.00 0.00 H new ATOM 127 N LEU A 8 13.053 0.239 4.269 1.00 0.00 N ATOM 128 CA LEU A 8 14.072 -0.194 5.210 1.00 0.00 C ATOM 129 C LEU A 8 15.162 -0.956 4.475 1.00 0.00 C ATOM 130 O LEU A 8 16.354 -0.690 4.642 1.00 0.00 O ATOM 131 CB LEU A 8 13.447 -1.115 6.252 1.00 0.00 C ATOM 132 CG LEU A 8 12.619 -0.315 7.271 1.00 0.00 C ATOM 133 CD1 LEU A 8 11.984 0.919 6.613 1.00 0.00 C ATOM 134 CD2 LEU A 8 11.509 -1.208 7.809 1.00 0.00 C ATOM 0 H LEU A 8 12.109 -0.074 4.494 1.00 0.00 H new ATOM 0 HA LEU A 8 14.500 0.683 5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.811 -1.849 5.758 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.230 -1.669 6.770 1.00 0.00 H new ATOM 0 HG LEU A 8 13.277 0.015 8.075 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.403 1.468 7.354 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.768 1.564 6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.329 0.602 5.801 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.914 -0.652 8.533 1.00 0.00 H new ATOM 0 HD22 LEU A 8 10.871 -1.531 6.986 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.947 -2.081 8.293 1.00 0.00 H new ATOM 146 N LYS A 9 14.730 -1.907 3.651 1.00 0.00 N ATOM 147 CA LYS A 9 15.667 -2.710 2.871 1.00 0.00 C ATOM 148 C LYS A 9 16.283 -1.831 1.798 1.00 0.00 C ATOM 149 O LYS A 9 17.489 -1.886 1.543 1.00 0.00 O ATOM 150 CB LYS A 9 14.951 -3.902 2.225 1.00 0.00 C ATOM 151 CG LYS A 9 14.509 -4.886 3.317 1.00 0.00 C ATOM 152 CD LYS A 9 12.975 -4.930 3.398 1.00 0.00 C ATOM 153 CE LYS A 9 12.515 -4.610 4.825 1.00 0.00 C ATOM 154 NZ LYS A 9 13.319 -5.396 5.803 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.747 -2.139 3.507 1.00 0.00 H new ATOM 0 HA LYS A 9 16.445 -3.099 3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.086 -3.557 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.615 -4.400 1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.898 -5.881 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.923 -4.584 4.279 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.545 -4.212 2.699 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.615 -5.916 3.104 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.626 -3.544 5.022 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.457 -4.846 4.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.743 -5.594 6.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.615 -6.293 5.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.161 -4.851 6.078 1.00 0.00 H new ATOM 168 N ALA A 10 15.444 -1.003 1.189 1.00 0.00 N ATOM 169 CA ALA A 10 15.905 -0.086 0.158 1.00 0.00 C ATOM 170 C ALA A 10 17.048 0.753 0.710 1.00 0.00 C ATOM 171 O ALA A 10 18.078 0.935 0.054 1.00 0.00 O ATOM 172 CB ALA A 10 14.757 0.826 -0.277 1.00 0.00 C ATOM 0 H ALA A 10 14.446 -0.948 1.391 1.00 0.00 H new ATOM 0 HA ALA A 10 16.252 -0.654 -0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.109 1.510 -1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.941 0.221 -0.673 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.402 1.398 0.580 1.00 0.00 H new ATOM 178 N LEU A 11 16.867 1.248 1.932 1.00 0.00 N ATOM 179 CA LEU A 11 17.898 2.050 2.578 1.00 0.00 C ATOM 180 C LEU A 11 19.143 1.202 2.758 1.00 0.00 C ATOM 181 O LEU A 11 20.251 1.620 2.422 1.00 0.00 O ATOM 182 CB LEU A 11 17.405 2.554 3.940 1.00 0.00 C ATOM 183 CG LEU A 11 18.437 3.514 4.548 1.00 0.00 C ATOM 184 CD1 LEU A 11 18.293 4.900 3.918 1.00 0.00 C ATOM 185 CD2 LEU A 11 18.213 3.617 6.059 1.00 0.00 C ATOM 0 H LEU A 11 16.024 1.109 2.489 1.00 0.00 H new ATOM 0 HA LEU A 11 18.129 2.914 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.447 3.062 3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.240 1.711 4.611 1.00 0.00 H new ATOM 0 HG LEU A 11 19.439 3.132 4.352 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.028 5.576 4.354 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.457 4.830 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.290 5.283 4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 11 18.946 4.299 6.490 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.209 3.994 6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.324 2.632 6.511 1.00 0.00 H new ATOM 197 N ALA A 12 18.954 -0.004 3.276 1.00 0.00 N ATOM 198 CA ALA A 12 20.072 -0.908 3.471 1.00 0.00 C ATOM 199 C ALA A 12 20.749 -1.149 2.130 1.00 0.00 C ATOM 200 O ALA A 12 21.975 -1.125 2.026 1.00 0.00 O ATOM 201 CB ALA A 12 19.594 -2.237 4.050 1.00 0.00 C ATOM 0 H ALA A 12 18.048 -0.373 3.565 1.00 0.00 H new ATOM 0 HA ALA A 12 20.776 -0.460 4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.447 -2.901 4.189 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.110 -2.062 5.011 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.883 -2.698 3.364 1.00 0.00 H new ATOM 207 N ALA A 13 19.939 -1.362 1.098 1.00 0.00 N ATOM 208 CA ALA A 13 20.483 -1.587 -0.236 1.00 0.00 C ATOM 209 C ALA A 13 21.310 -0.381 -0.634 1.00 0.00 C ATOM 210 O ALA A 13 22.430 -0.511 -1.128 1.00 0.00 O ATOM 211 CB ALA A 13 19.352 -1.799 -1.247 1.00 0.00 C ATOM 0 H ALA A 13 18.921 -1.384 1.157 1.00 0.00 H new ATOM 0 HA ALA A 13 21.106 -2.481 -0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.776 -1.965 -2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.761 -2.667 -0.955 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.714 -0.916 -1.269 1.00 0.00 H new ATOM 217 N LEU A 14 20.760 0.796 -0.383 1.00 0.00 N ATOM 218 CA LEU A 14 21.450 2.028 -0.682 1.00 0.00 C ATOM 219 C LEU A 14 22.764 2.059 0.090 1.00 0.00 C ATOM 220 O LEU A 14 23.833 2.260 -0.489 1.00 0.00 O ATOM 221 CB LEU A 14 20.550 3.205 -0.278 1.00 0.00 C ATOM 222 CG LEU A 14 21.377 4.464 0.005 1.00 0.00 C ATOM 223 CD1 LEU A 14 20.588 5.689 -0.441 1.00 0.00 C ATOM 224 CD2 LEU A 14 21.650 4.577 1.507 1.00 0.00 C ATOM 0 H LEU A 14 19.835 0.918 0.028 1.00 0.00 H new ATOM 0 HA LEU A 14 21.670 2.101 -1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.834 3.409 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.974 2.938 0.608 1.00 0.00 H new ATOM 0 HG LEU A 14 22.321 4.404 -0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.170 6.589 -0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.380 5.619 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.648 5.737 0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.238 5.473 1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 14 20.704 4.638 2.045 1.00 0.00 H new ATOM 0 HD23 LEU A 14 22.202 3.700 1.843 1.00 0.00 H new ATOM 236 N ALA A 15 22.669 1.853 1.401 1.00 0.00 N ATOM 237 CA ALA A 15 23.857 1.860 2.258 1.00 0.00 C ATOM 238 C ALA A 15 24.884 0.863 1.753 1.00 0.00 C ATOM 239 O ALA A 15 26.059 1.195 1.591 1.00 0.00 O ATOM 240 CB ALA A 15 23.475 1.497 3.700 1.00 0.00 C ATOM 0 H ALA A 15 21.792 1.680 1.892 1.00 0.00 H new ATOM 0 HA ALA A 15 24.285 2.862 2.234 1.00 0.00 H new ATOM 0 HB1 ALA A 15 24.367 1.506 4.326 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.758 2.224 4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 15 23.029 0.503 3.719 1.00 0.00 H new ATOM 246 N LYS A 16 24.441 -0.359 1.510 1.00 0.00 N ATOM 247 CA LYS A 16 25.343 -1.395 1.028 1.00 0.00 C ATOM 248 C LYS A 16 25.848 -1.058 -0.368 1.00 0.00 C ATOM 249 O LYS A 16 26.872 -1.584 -0.812 1.00 0.00 O ATOM 250 CB LYS A 16 24.635 -2.754 1.028 1.00 0.00 C ATOM 251 CG LYS A 16 24.817 -3.428 2.398 1.00 0.00 C ATOM 252 CD LYS A 16 23.968 -2.706 3.455 1.00 0.00 C ATOM 253 CE LYS A 16 24.780 -2.455 4.731 1.00 0.00 C ATOM 254 NZ LYS A 16 25.927 -3.401 4.815 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.474 -0.657 1.636 1.00 0.00 H new ATOM 0 HA LYS A 16 26.201 -1.448 1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.574 -2.623 0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 16 25.044 -3.389 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.524 -4.476 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 16 25.868 -3.406 2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.611 -1.757 3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.088 -3.304 3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.146 -1.428 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.140 -2.572 5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.268 -3.447 5.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.620 -4.347 4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.695 -3.071 4.197 1.00 0.00 H new ATOM 268 N LYS A 17 25.138 -0.179 -1.060 1.00 0.00 N ATOM 269 CA LYS A 17 25.545 0.209 -2.397 1.00 0.00 C ATOM 270 C LYS A 17 26.635 1.270 -2.327 1.00 0.00 C ATOM 271 O LYS A 17 27.637 1.194 -3.042 1.00 0.00 O ATOM 272 CB LYS A 17 24.339 0.743 -3.168 1.00 0.00 C ATOM 273 CG LYS A 17 24.754 1.104 -4.599 1.00 0.00 C ATOM 274 CD LYS A 17 24.549 2.608 -4.837 1.00 0.00 C ATOM 275 CE LYS A 17 23.065 2.963 -4.710 1.00 0.00 C ATOM 276 NZ LYS A 17 22.239 1.826 -5.201 1.00 0.00 N1+ ATOM 0 H LYS A 17 24.288 0.273 -0.721 1.00 0.00 H new ATOM 0 HA LYS A 17 25.942 -0.664 -2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 17 23.548 -0.006 -3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 17 23.934 1.621 -2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 17 25.799 0.840 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 17 24.165 0.530 -5.314 1.00 0.00 H new ATOM 0 HD2 LYS A 17 25.131 3.181 -4.115 1.00 0.00 H new ATOM 0 HD3 LYS A 17 24.913 2.880 -5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.820 3.182 -3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 17 22.845 3.862 -5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.285 2.166 -5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 22.680 1.418 -6.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.174 1.099 -4.461 1.00 0.00 H new ATOM 290 N ILE A 18 26.433 2.262 -1.470 1.00 0.00 N ATOM 291 CA ILE A 18 27.407 3.335 -1.328 1.00 0.00 C ATOM 292 C ILE A 18 28.482 2.975 -0.318 1.00 0.00 C ATOM 293 O ILE A 18 29.566 3.562 -0.321 1.00 0.00 O ATOM 294 CB ILE A 18 26.707 4.629 -0.907 1.00 0.00 C ATOM 295 CG1 ILE A 18 26.219 4.523 0.551 1.00 0.00 C ATOM 296 CG2 ILE A 18 25.519 4.878 -1.842 1.00 0.00 C ATOM 297 CD1 ILE A 18 24.768 5.001 0.657 1.00 0.00 C ATOM 0 H ILE A 18 25.613 2.346 -0.869 1.00 0.00 H new ATOM 0 HA ILE A 18 27.887 3.482 -2.295 1.00 0.00 H new ATOM 0 HB ILE A 18 27.409 5.460 -0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.296 3.491 0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 18 26.856 5.123 1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 18 25.013 5.798 -1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 18 25.876 4.970 -2.868 1.00 0.00 H new ATOM 0 HG23 ILE A 18 24.821 4.043 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 18 24.433 4.922 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 18 24.702 6.040 0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 18 24.134 4.382 0.022 1.00 0.00 H new ATOM 309 N LEU A 19 28.173 2.028 0.552 1.00 0.00 N ATOM 310 CA LEU A 19 29.114 1.614 1.582 1.00 0.00 C ATOM 311 C LEU A 19 28.900 0.151 1.945 1.00 0.00 C ATOM 312 O LEU A 19 29.188 -0.266 3.067 1.00 0.00 O ATOM 313 CB LEU A 19 28.918 2.493 2.821 1.00 0.00 C ATOM 314 CG LEU A 19 30.006 3.570 2.871 1.00 0.00 C ATOM 315 CD1 LEU A 19 29.508 4.765 3.683 1.00 0.00 C ATOM 316 CD2 LEU A 19 31.264 3.001 3.530 1.00 0.00 C ATOM 0 H LEU A 19 27.282 1.532 0.567 1.00 0.00 H new ATOM 0 HA LEU A 19 30.130 1.728 1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.933 2.959 2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 19 28.958 1.881 3.722 1.00 0.00 H new ATOM 0 HG LEU A 19 30.240 3.890 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 19 30.284 5.530 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.614 5.176 3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.271 4.443 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.036 3.770 3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.029 2.677 4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.624 2.150 2.952 1.00 0.00 H new HETATM 328 N NH2 A 20 28.422 -0.661 1.054 1.00 0.00 N TER 331 NH2 A 20