USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 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 -139:sc= -0.0842 (180deg=-0.59) USER MOD Single : A 5 ASN : amide:sc= -0.433 X(o=-0.43,f=-0.58) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= 1.17 (180deg=0.628) USER MOD Single : A 8 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 1.31 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -19.101 -4.622 1.921 1.00 0.00 N ATOM 2 CA PRO A 1 -18.018 -4.514 0.976 1.00 0.00 C ATOM 3 C PRO A 1 -17.462 -3.110 1.019 1.00 0.00 C ATOM 4 O PRO A 1 -18.132 -2.159 0.632 1.00 0.00 O ATOM 5 CB PRO A 1 -18.551 -4.815 -0.417 1.00 0.00 C ATOM 6 CG PRO A 1 -20.033 -4.680 -0.264 1.00 0.00 C ATOM 7 CD PRO A 1 -20.342 -5.048 1.170 1.00 0.00 C ATOM 0 H2 PRO A 1 -19.257 -3.728 2.387 1.00 0.00 H new ATOM 0 H3 PRO A 1 -18.873 -5.302 2.647 1.00 0.00 H new ATOM 0 HA PRO A 1 -17.227 -5.222 1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -18.159 -4.116 -1.156 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -18.271 -5.816 -0.745 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -20.356 -3.662 -0.484 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -20.558 -5.338 -0.957 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -21.229 -4.530 1.535 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -20.529 -6.116 1.278 1.00 0.00 H new ATOM 17 N MET A 2 -16.267 -2.971 1.530 1.00 0.00 N ATOM 18 CA MET A 2 -15.617 -1.679 1.622 1.00 0.00 C ATOM 19 C MET A 2 -14.121 -1.871 1.675 1.00 0.00 C ATOM 20 O MET A 2 -13.635 -2.791 2.341 1.00 0.00 O ATOM 21 CB MET A 2 -16.109 -0.903 2.869 1.00 0.00 C ATOM 22 CG MET A 2 -15.916 -1.646 4.193 1.00 0.00 C ATOM 23 SD MET A 2 -16.530 -0.739 5.632 1.00 0.00 S ATOM 24 CE MET A 2 -15.476 0.707 5.608 1.00 0.00 C ATOM 0 H MET A 2 -15.713 -3.746 1.895 1.00 0.00 H new ATOM 0 HA MET A 2 -15.873 -1.091 0.740 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.581 0.049 2.921 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.168 -0.675 2.745 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.425 -2.608 4.137 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.855 -1.854 4.331 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.174 0.954 6.626 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.590 0.502 5.007 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.021 1.547 5.177 1.00 0.00 H new ATOM 34 N ALA A 3 -13.398 -1.056 0.956 1.00 0.00 N ATOM 35 CA ALA A 3 -11.960 -1.102 0.984 1.00 0.00 C ATOM 36 C ALA A 3 -11.500 -0.358 2.213 1.00 0.00 C ATOM 37 O ALA A 3 -11.807 0.827 2.382 1.00 0.00 O ATOM 38 CB ALA A 3 -11.370 -0.486 -0.280 1.00 0.00 C ATOM 0 H ALA A 3 -13.786 -0.344 0.337 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.618 -2.136 1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.282 -0.533 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.721 -1.038 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -11.685 0.554 -0.359 1.00 0.00 H new ATOM 44 N ARG A 4 -10.818 -1.046 3.084 1.00 0.00 N ATOM 45 CA ARG A 4 -10.399 -0.466 4.325 1.00 0.00 C ATOM 46 C ARG A 4 -9.149 0.350 4.118 1.00 0.00 C ATOM 47 O ARG A 4 -9.193 1.589 4.063 1.00 0.00 O ATOM 48 CB ARG A 4 -10.168 -1.549 5.387 1.00 0.00 C ATOM 49 CG ARG A 4 -11.355 -2.478 5.630 1.00 0.00 C ATOM 50 CD ARG A 4 -12.616 -1.711 5.982 1.00 0.00 C ATOM 51 NE ARG A 4 -12.409 -0.761 7.082 1.00 0.00 N ATOM 52 CZ ARG A 4 -13.232 -0.586 8.120 1.00 0.00 C ATOM 53 NH1 ARG A 4 -14.290 -1.376 8.283 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 -12.988 0.385 8.992 1.00 0.00 N ATOM 0 H ARG A 4 -10.539 -2.018 2.954 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.192 0.190 4.684 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.310 -2.151 5.089 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.907 -1.064 6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.533 -3.079 4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.114 -3.170 6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.967 -1.172 5.102 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -13.401 -2.416 6.258 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.567 -0.187 7.051 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -14.478 -2.122 7.613 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -14.913 -1.236 9.078 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.177 0.991 8.867 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.612 0.525 9.787 1.00 0.00 H new ATOM 68 N ASN A 5 -8.061 -0.338 3.956 1.00 0.00 N ATOM 69 CA ASN A 5 -6.781 0.284 3.733 1.00 0.00 C ATOM 70 C ASN A 5 -6.696 0.661 2.279 1.00 0.00 C ATOM 71 O ASN A 5 -6.773 -0.205 1.403 1.00 0.00 O ATOM 72 CB ASN A 5 -5.647 -0.664 4.162 1.00 0.00 C ATOM 73 CG ASN A 5 -4.250 -0.088 3.975 1.00 0.00 C ATOM 74 OD1 ASN A 5 -4.052 1.121 3.963 1.00 0.00 O ATOM 75 ND2 ASN A 5 -3.272 -0.953 3.900 1.00 0.00 N ATOM 0 H ASN A 5 -8.030 -1.357 3.974 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.673 1.186 4.336 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.783 -0.924 5.212 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.726 -1.589 3.591 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.308 -0.628 3.829 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.473 -1.953 3.913 1.00 0.00 H new ATOM 82 N LYS A 6 -6.608 1.951 2.026 1.00 0.00 N ATOM 83 CA LYS A 6 -6.640 2.491 0.673 1.00 0.00 C ATOM 84 C LYS A 6 -5.474 1.949 -0.143 1.00 0.00 C ATOM 85 O LYS A 6 -4.324 2.132 0.237 1.00 0.00 O ATOM 86 CB LYS A 6 -6.610 4.027 0.701 1.00 0.00 C ATOM 87 CG LYS A 6 -7.639 4.654 1.629 1.00 0.00 C ATOM 88 CD LYS A 6 -9.060 4.264 1.267 1.00 0.00 C ATOM 89 CE LYS A 6 -10.042 4.785 2.298 1.00 0.00 C ATOM 90 NZ LYS A 6 -9.766 4.240 3.646 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.512 2.661 2.752 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.570 2.176 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.616 4.354 1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.773 4.401 -0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.432 4.349 2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.543 5.739 1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.312 4.663 0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.138 3.179 1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.993 5.873 2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.056 4.520 2.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.593 4.391 4.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.570 3.221 3.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.941 4.724 4.054 1.00 0.00 H new ATOM 104 N PRO A 7 -5.775 1.263 -1.279 1.00 0.00 N ATOM 105 CA PRO A 7 -4.772 0.602 -2.146 1.00 0.00 C ATOM 106 C PRO A 7 -3.547 1.462 -2.471 1.00 0.00 C ATOM 107 O PRO A 7 -2.432 0.946 -2.567 1.00 0.00 O ATOM 108 CB PRO A 7 -5.556 0.308 -3.424 1.00 0.00 C ATOM 109 CG PRO A 7 -6.954 0.115 -2.961 1.00 0.00 C ATOM 110 CD PRO A 7 -7.150 1.056 -1.802 1.00 0.00 C ATOM 0 HA PRO A 7 -4.353 -0.273 -1.649 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.482 1.132 -4.134 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.177 -0.582 -3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.662 0.331 -3.761 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.123 -0.918 -2.656 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.603 1.995 -2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.806 0.627 -1.045 1.00 0.00 H new ATOM 118 N LYS A 8 -3.756 2.757 -2.603 1.00 0.00 N ATOM 119 CA LYS A 8 -2.694 3.685 -2.949 1.00 0.00 C ATOM 120 C LYS A 8 -1.688 3.820 -1.800 1.00 0.00 C ATOM 121 O LYS A 8 -0.495 3.556 -1.983 1.00 0.00 O ATOM 122 CB LYS A 8 -3.281 5.044 -3.317 1.00 0.00 C ATOM 123 CG LYS A 8 -4.298 4.989 -4.438 1.00 0.00 C ATOM 124 CD LYS A 8 -4.930 6.344 -4.677 1.00 0.00 C ATOM 125 CE LYS A 8 -6.036 6.260 -5.718 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.697 7.562 -5.929 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.667 3.197 -2.474 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.161 3.291 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.751 5.477 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.471 5.713 -3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.815 4.644 -5.353 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.073 4.262 -4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.336 6.729 -3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.168 7.050 -5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.620 5.908 -6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.776 5.525 -5.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.444 7.460 -6.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.117 7.887 -5.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.997 8.258 -6.255 1.00 0.00 H new ATOM 140 N ILE A 9 -2.162 4.199 -0.612 1.00 0.00 N ATOM 141 CA ILE A 9 -1.265 4.338 0.531 1.00 0.00 C ATOM 142 C ILE A 9 -0.754 2.959 0.968 1.00 0.00 C ATOM 143 O ILE A 9 0.383 2.827 1.405 1.00 0.00 O ATOM 144 CB ILE A 9 -1.907 5.124 1.735 1.00 0.00 C ATOM 145 CG1 ILE A 9 -0.865 5.422 2.826 1.00 0.00 C ATOM 146 CG2 ILE A 9 -3.083 4.369 2.339 1.00 0.00 C ATOM 147 CD1 ILE A 9 0.283 6.304 2.365 1.00 0.00 C ATOM 0 H ILE A 9 -3.141 4.411 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.420 4.945 0.205 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.275 6.068 1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.364 5.904 3.667 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.460 4.479 3.193 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.498 4.944 3.167 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.850 4.222 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.744 3.400 2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.973 6.466 3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.809 5.817 1.544 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.108 7.263 2.026 1.00 0.00 H new ATOM 159 N LEU A 10 -1.598 1.935 0.778 1.00 0.00 N ATOM 160 CA LEU A 10 -1.260 0.539 1.061 1.00 0.00 C ATOM 161 C LEU A 10 0.003 0.192 0.301 1.00 0.00 C ATOM 162 O LEU A 10 0.980 -0.300 0.879 1.00 0.00 O ATOM 163 CB LEU A 10 -2.449 -0.365 0.603 1.00 0.00 C ATOM 164 CG LEU A 10 -2.424 -1.896 0.889 1.00 0.00 C ATOM 165 CD1 LEU A 10 -3.794 -2.476 0.596 1.00 0.00 C ATOM 166 CD2 LEU A 10 -1.393 -2.638 0.038 1.00 0.00 C ATOM 0 H LEU A 10 -2.545 2.058 0.419 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.090 0.382 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.354 0.035 1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.554 -0.239 -0.475 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.149 -2.025 1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.785 -3.548 0.794 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.536 -1.996 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.047 -2.302 -0.450 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.419 -3.701 0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.625 -2.499 -1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.398 -2.243 0.245 1.00 0.00 H new ATOM 178 N LYS A 11 -0.028 0.501 -0.982 1.00 0.00 N ATOM 179 CA LYS A 11 1.056 0.236 -1.890 1.00 0.00 C ATOM 180 C LYS A 11 2.283 1.027 -1.503 1.00 0.00 C ATOM 181 O LYS A 11 3.378 0.520 -1.557 1.00 0.00 O ATOM 182 CB LYS A 11 0.617 0.581 -3.303 1.00 0.00 C ATOM 183 CG LYS A 11 1.619 0.285 -4.393 1.00 0.00 C ATOM 184 CD LYS A 11 0.968 0.490 -5.734 1.00 0.00 C ATOM 185 CE LYS A 11 1.897 0.181 -6.874 1.00 0.00 C ATOM 186 NZ LYS A 11 1.179 0.179 -8.157 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.828 0.953 -1.425 1.00 0.00 H new ATOM 0 HA LYS A 11 1.316 -0.821 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.301 0.035 -3.521 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.373 1.643 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.486 0.938 -4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.979 -0.740 -4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.084 -0.144 -5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.627 1.522 -5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.699 0.919 -6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.364 -0.791 -6.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.844 -0.037 -8.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.430 -0.542 -8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.755 1.115 -8.319 1.00 0.00 H new ATOM 200 N ARG A 12 2.081 2.261 -1.088 1.00 0.00 N ATOM 201 CA ARG A 12 3.179 3.106 -0.682 1.00 0.00 C ATOM 202 C ARG A 12 3.887 2.531 0.544 1.00 0.00 C ATOM 203 O ARG A 12 5.109 2.336 0.526 1.00 0.00 O ATOM 204 CB ARG A 12 2.711 4.537 -0.422 1.00 0.00 C ATOM 205 CG ARG A 12 3.421 5.563 -1.285 1.00 0.00 C ATOM 206 CD ARG A 12 3.115 5.361 -2.760 1.00 0.00 C ATOM 207 NE ARG A 12 1.717 5.672 -3.076 1.00 0.00 N ATOM 208 CZ ARG A 12 1.133 5.475 -4.261 1.00 0.00 C ATOM 209 NH1 ARG A 12 1.760 4.802 -5.221 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 -0.094 5.927 -4.465 1.00 0.00 N ATOM 0 H ARG A 12 1.162 2.700 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 12 3.896 3.136 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.638 4.600 -0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.873 4.780 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.117 6.566 -0.984 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.497 5.494 -1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.772 5.994 -3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.329 4.329 -3.037 1.00 0.00 H new ATOM 0 HE ARG A 12 1.145 6.071 -2.331 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.696 4.431 -5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.305 4.657 -6.122 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.586 6.421 -3.720 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.548 5.781 -5.367 1.00 0.00 H new ATOM 224 N ILE A 13 3.116 2.212 1.580 1.00 0.00 N ATOM 225 CA ILE A 13 3.653 1.632 2.816 1.00 0.00 C ATOM 226 C ILE A 13 4.398 0.336 2.482 1.00 0.00 C ATOM 227 O ILE A 13 5.535 0.099 2.943 1.00 0.00 O ATOM 228 CB ILE A 13 2.516 1.329 3.836 1.00 0.00 C ATOM 229 CG1 ILE A 13 1.723 2.604 4.152 1.00 0.00 C ATOM 230 CG2 ILE A 13 3.098 0.751 5.121 1.00 0.00 C ATOM 231 CD1 ILE A 13 0.468 2.364 4.972 1.00 0.00 C ATOM 0 H ILE A 13 2.105 2.346 1.591 1.00 0.00 H new ATOM 0 HA ILE A 13 4.334 2.353 3.269 1.00 0.00 H new ATOM 0 HB ILE A 13 1.842 0.597 3.390 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.369 3.297 4.690 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.446 3.088 3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.292 0.544 5.825 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.630 -0.174 4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.789 1.469 5.562 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.036 3.314 5.153 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.200 1.697 4.428 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.738 1.909 5.925 1.00 0.00 H new ATOM 243 N LEU A 14 3.781 -0.446 1.619 1.00 0.00 N ATOM 244 CA LEU A 14 4.335 -1.690 1.154 1.00 0.00 C ATOM 245 C LEU A 14 5.607 -1.445 0.335 1.00 0.00 C ATOM 246 O LEU A 14 6.536 -2.211 0.420 1.00 0.00 O ATOM 247 CB LEU A 14 3.293 -2.447 0.311 1.00 0.00 C ATOM 248 CG LEU A 14 3.700 -3.820 -0.236 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.982 -4.801 0.893 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.621 -4.364 -1.160 1.00 0.00 C ATOM 0 H LEU A 14 2.869 -0.227 1.219 1.00 0.00 H new ATOM 0 HA LEU A 14 4.600 -2.297 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.397 -2.577 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.017 -1.815 -0.533 1.00 0.00 H new ATOM 0 HG LEU A 14 4.620 -3.696 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.268 -5.766 0.474 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.794 -4.419 1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.086 -4.922 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.925 -5.339 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.686 -4.465 -0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.477 -3.678 -1.995 1.00 0.00 H new ATOM 262 N ALA A 15 5.671 -0.317 -0.367 1.00 0.00 N ATOM 263 CA ALA A 15 6.784 -0.008 -1.269 1.00 0.00 C ATOM 264 C ALA A 15 8.054 0.321 -0.509 1.00 0.00 C ATOM 265 O ALA A 15 9.137 0.394 -1.089 1.00 0.00 O ATOM 266 CB ALA A 15 6.418 1.118 -2.224 1.00 0.00 C ATOM 0 H ALA A 15 4.956 0.409 -0.329 1.00 0.00 H new ATOM 0 HA ALA A 15 6.979 -0.905 -1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.262 1.326 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.556 0.822 -2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.173 2.014 -1.653 1.00 0.00 H new ATOM 272 N LYS A 16 7.915 0.590 0.770 1.00 0.00 N ATOM 273 CA LYS A 16 9.066 0.855 1.599 1.00 0.00 C ATOM 274 C LYS A 16 9.753 -0.446 1.997 1.00 0.00 C ATOM 275 O LYS A 16 10.972 -0.505 2.108 1.00 0.00 O ATOM 276 CB LYS A 16 8.696 1.711 2.817 1.00 0.00 C ATOM 277 CG LYS A 16 8.298 3.133 2.435 1.00 0.00 C ATOM 278 CD LYS A 16 7.930 4.008 3.638 1.00 0.00 C ATOM 279 CE LYS A 16 6.645 3.554 4.317 1.00 0.00 C ATOM 280 NZ LYS A 16 6.246 4.467 5.413 1.00 0.00 N1+ ATOM 0 H LYS A 16 7.019 0.631 1.256 1.00 0.00 H new ATOM 0 HA LYS A 16 9.780 1.437 1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.872 1.238 3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.543 1.746 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.122 3.600 1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.450 3.093 1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.746 3.988 4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.819 5.042 3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.844 3.501 3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.780 2.548 4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.367 4.123 5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.999 4.499 6.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.092 5.422 5.031 1.00 0.00 H new ATOM 294 N ILE A 17 8.978 -1.497 2.178 1.00 0.00 N ATOM 295 CA ILE A 17 9.559 -2.792 2.514 1.00 0.00 C ATOM 296 C ILE A 17 9.802 -3.599 1.232 1.00 0.00 C ATOM 297 O ILE A 17 10.903 -4.107 0.992 1.00 0.00 O ATOM 298 CB ILE A 17 8.709 -3.592 3.569 1.00 0.00 C ATOM 299 CG1 ILE A 17 9.352 -4.956 3.877 1.00 0.00 C ATOM 300 CG2 ILE A 17 7.248 -3.753 3.142 1.00 0.00 C ATOM 301 CD1 ILE A 17 8.639 -5.748 4.955 1.00 0.00 C ATOM 0 H ILE A 17 7.961 -1.487 2.101 1.00 0.00 H new ATOM 0 HA ILE A 17 10.518 -2.612 3.000 1.00 0.00 H new ATOM 0 HB ILE A 17 8.705 -3.002 4.485 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.377 -5.549 2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.386 -4.797 4.182 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.706 -4.312 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.794 -2.770 3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.203 -4.292 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.155 -6.695 5.112 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.637 -5.178 5.884 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.612 -5.941 4.645 1.00 0.00 H new ATOM 313 N PHE A 18 8.797 -3.629 0.398 1.00 0.00 N ATOM 314 CA PHE A 18 8.809 -4.280 -0.878 1.00 0.00 C ATOM 315 C PHE A 18 9.240 -3.234 -1.902 1.00 0.00 C ATOM 316 O PHE A 18 8.418 -2.584 -2.553 1.00 0.00 O ATOM 317 CB PHE A 18 7.384 -4.838 -1.150 1.00 0.00 C ATOM 318 CG PHE A 18 7.136 -5.508 -2.476 1.00 0.00 C ATOM 319 CD1 PHE A 18 6.396 -4.863 -3.458 1.00 0.00 C ATOM 320 CD2 PHE A 18 7.609 -6.776 -2.732 1.00 0.00 C ATOM 321 CE1 PHE A 18 6.139 -5.473 -4.666 1.00 0.00 C ATOM 322 CE2 PHE A 18 7.356 -7.389 -3.942 1.00 0.00 C ATOM 323 CZ PHE A 18 6.620 -6.737 -4.908 1.00 0.00 C ATOM 0 H PHE A 18 7.906 -3.177 0.603 1.00 0.00 H new ATOM 0 HA PHE A 18 9.501 -5.121 -0.926 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.148 -5.554 -0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.677 -4.014 -1.053 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.017 -3.869 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 18 8.183 -7.295 -1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.561 -4.959 -5.420 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.736 -8.382 -4.133 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.422 -7.219 -5.854 1.00 0.00 H new ATOM 333 N LYS A 19 10.534 -2.982 -1.907 1.00 0.00 N ATOM 334 CA LYS A 19 11.145 -1.995 -2.731 1.00 0.00 C ATOM 335 C LYS A 19 11.166 -2.430 -4.182 1.00 0.00 C ATOM 336 O LYS A 19 10.399 -1.881 -4.987 1.00 0.00 O ATOM 337 CB LYS A 19 12.534 -1.804 -2.230 1.00 0.00 C ATOM 338 CG LYS A 19 12.602 -1.406 -0.772 1.00 0.00 C ATOM 339 CD LYS A 19 13.997 -1.593 -0.287 1.00 0.00 C ATOM 340 CE LYS A 19 14.237 -1.057 1.101 1.00 0.00 C ATOM 341 NZ LYS A 19 13.416 -1.723 2.132 1.00 0.00 N1+ ATOM 342 OXT LYS A 19 11.939 -3.356 -4.533 1.00 0.00 O ATOM 0 H LYS A 19 11.197 -3.482 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 19 10.580 -1.064 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.093 -2.729 -2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.026 -1.039 -2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.296 -0.367 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.913 -2.012 -0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.237 -2.656 -0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.681 -1.102 -0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.291 -1.176 1.352 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.026 0.012 1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.721 -1.409 3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.415 -1.476 1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.532 -2.754 2.056 1.00 0.00 H new TER 356 LYS A 19