USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 257 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 Set 1.1: A 5 GLN : amide:sc= 0.66 K(o=1.1,f=-3.9) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 178:sc= 0.395 (180deg=-0.498) USER MOD Single : A 1 LYS N :NH3+ -167:sc= -0.0059 (180deg=-0.214) USER MOD Single : A 1 LYS NZ :NH3+ -164:sc= -0.0408 (180deg=-0.274) USER MOD Single : A 3 ASN : amide:sc= -1.54 K(o=-1.5,f=-6.1!) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0878 (180deg=-0.411) USER MOD Single : A 6 LYS NZ :NH3+ -145:sc= 0.031 (180deg=-1.72!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.406 F(o=-2.9!,f=-0.41) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0312 (180deg=-0.242) USER MOD Single : A 13 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.00321) USER MOD Single : A 19 SER OG : rot 85:sc= 0.258 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0748 (180deg=-0.381) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.832 9.469 -2.149 1.00 0.00 N ATOM 2 CA LYS A 1 -21.064 8.008 -2.221 1.00 0.00 C ATOM 3 C LYS A 1 -20.115 7.280 -1.286 1.00 0.00 C ATOM 4 O LYS A 1 -18.937 7.627 -1.188 1.00 0.00 O ATOM 5 CB LYS A 1 -20.879 7.500 -3.654 1.00 0.00 C ATOM 6 CG LYS A 1 -21.858 8.103 -4.648 1.00 0.00 C ATOM 7 CD LYS A 1 -23.289 7.678 -4.354 1.00 0.00 C ATOM 8 CE LYS A 1 -24.281 8.392 -5.257 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.297 9.860 -5.019 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.617 9.968 -2.613 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.776 9.763 -1.153 1.00 0.00 H new ATOM 0 H3 LYS A 1 -19.940 9.703 -2.630 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.090 7.809 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.862 7.720 -3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.988 6.416 -3.662 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.787 9.190 -4.615 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.587 7.796 -5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.384 6.600 -4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.526 7.892 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.028 8.197 -6.299 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.279 7.987 -5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -25.153 10.271 -5.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.293 10.046 -3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -23.456 10.291 -5.452 1.00 0.00 H new ATOM 25 N ILE A 2 -20.631 6.274 -0.598 1.00 0.00 N ATOM 26 CA ILE A 2 -19.837 5.517 0.344 1.00 0.00 C ATOM 27 C ILE A 2 -19.233 4.303 -0.344 1.00 0.00 C ATOM 28 O ILE A 2 -19.945 3.510 -0.964 1.00 0.00 O ATOM 29 CB ILE A 2 -20.664 5.040 1.563 1.00 0.00 C ATOM 30 CG1 ILE A 2 -21.108 6.218 2.441 1.00 0.00 C ATOM 31 CG2 ILE A 2 -19.852 4.053 2.380 1.00 0.00 C ATOM 32 CD1 ILE A 2 -22.223 7.051 1.848 1.00 0.00 C ATOM 0 H ILE A 2 -21.600 5.965 -0.678 1.00 0.00 H new ATOM 0 HA ILE A 2 -19.053 6.183 0.706 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.563 4.550 1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -21.433 5.833 3.408 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -20.248 6.862 2.626 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -20.438 3.720 3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.594 3.194 1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -18.939 4.535 2.730 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -22.475 7.861 2.532 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.898 7.469 0.895 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -23.100 6.424 1.689 1.00 0.00 H new ATOM 44 N ASN A 3 -17.925 4.168 -0.248 1.00 0.00 N ATOM 45 CA ASN A 3 -17.245 3.025 -0.825 1.00 0.00 C ATOM 46 C ASN A 3 -16.478 2.271 0.241 1.00 0.00 C ATOM 47 O ASN A 3 -15.422 2.707 0.702 1.00 0.00 O ATOM 48 CB ASN A 3 -16.307 3.469 -1.933 1.00 0.00 C ATOM 49 CG ASN A 3 -15.552 2.314 -2.567 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.016 1.177 -2.567 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.384 2.601 -3.116 1.00 0.00 N ATOM 0 H ASN A 3 -17.313 4.834 0.223 1.00 0.00 H new ATOM 0 HA ASN A 3 -17.995 2.358 -1.251 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.880 3.987 -2.702 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.592 4.187 -1.531 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.835 1.865 -3.560 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.032 3.558 -3.096 1.00 0.00 H new ATOM 58 N LYS A 4 -17.013 1.125 0.600 1.00 0.00 N ATOM 59 CA LYS A 4 -16.446 0.293 1.645 1.00 0.00 C ATOM 60 C LYS A 4 -15.421 -0.648 1.049 1.00 0.00 C ATOM 61 O LYS A 4 -14.591 -1.207 1.761 1.00 0.00 O ATOM 62 CB LYS A 4 -17.541 -0.503 2.356 1.00 0.00 C ATOM 63 CG LYS A 4 -18.528 0.357 3.128 1.00 0.00 C ATOM 64 CD LYS A 4 -17.844 1.109 4.259 1.00 0.00 C ATOM 65 CE LYS A 4 -18.838 1.913 5.087 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.926 1.064 5.640 1.00 0.00 N ATOM 0 H LYS A 4 -17.857 0.740 0.175 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.960 0.936 2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.087 -1.090 1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.075 -1.209 3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.001 1.068 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.320 -0.272 3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.323 0.401 4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.090 1.779 3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -18.312 2.405 5.905 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.272 2.699 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.425 1.584 6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -20.595 0.820 4.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.519 0.193 6.036 1.00 0.00 H new ATOM 80 N GLN A 5 -15.482 -0.811 -0.265 1.00 0.00 N ATOM 81 CA GLN A 5 -14.488 -1.595 -0.967 1.00 0.00 C ATOM 82 C GLN A 5 -13.131 -0.916 -0.835 1.00 0.00 C ATOM 83 O GLN A 5 -12.108 -1.575 -0.672 1.00 0.00 O ATOM 84 CB GLN A 5 -14.867 -1.753 -2.437 1.00 0.00 C ATOM 85 CG GLN A 5 -13.935 -2.663 -3.218 1.00 0.00 C ATOM 86 CD GLN A 5 -13.877 -4.074 -2.660 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.842 -4.566 -2.071 1.00 0.00 O ATOM 88 NE2 GLN A 5 -12.749 -4.739 -2.845 1.00 0.00 N ATOM 0 H GLN A 5 -16.207 -0.411 -0.860 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.438 -2.591 -0.526 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.881 -2.147 -2.500 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.877 -0.770 -2.907 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.262 -2.702 -4.257 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.932 -2.236 -3.215 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.972 -4.298 -3.337 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.656 -5.693 -2.495 1.00 0.00 H new ATOM 97 N LYS A 6 -13.147 0.418 -0.879 1.00 0.00 N ATOM 98 CA LYS A 6 -11.950 1.235 -0.669 1.00 0.00 C ATOM 99 C LYS A 6 -11.212 0.820 0.597 1.00 0.00 C ATOM 100 O LYS A 6 -9.981 0.809 0.631 1.00 0.00 O ATOM 101 CB LYS A 6 -12.335 2.701 -0.584 1.00 0.00 C ATOM 102 CG LYS A 6 -11.281 3.558 0.095 1.00 0.00 C ATOM 103 CD LYS A 6 -11.539 5.044 -0.079 1.00 0.00 C ATOM 104 CE LYS A 6 -12.664 5.557 0.815 1.00 0.00 C ATOM 105 NZ LYS A 6 -14.015 5.223 0.288 1.00 0.00 N ATOM 0 H LYS A 6 -13.990 0.962 -1.061 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.282 1.081 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.512 3.083 -1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.275 2.792 -0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.253 3.319 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.300 3.313 -0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.625 5.595 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.788 5.245 -1.121 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.552 5.132 1.812 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.576 6.639 0.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.674 5.997 0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.963 5.094 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.353 4.345 0.731 1.00 0.00 H new ATOM 119 N ILE A 7 -11.970 0.469 1.627 1.00 0.00 N ATOM 120 CA ILE A 7 -11.383 0.020 2.879 1.00 0.00 C ATOM 121 C ILE A 7 -10.460 -1.178 2.659 1.00 0.00 C ATOM 122 O ILE A 7 -9.377 -1.241 3.235 1.00 0.00 O ATOM 123 CB ILE A 7 -12.452 -0.306 3.938 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.026 0.997 4.483 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.859 -1.134 5.067 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.304 1.424 3.822 1.00 0.00 C ATOM 0 H ILE A 7 -12.990 0.487 1.619 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.787 0.848 3.262 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.246 -0.892 3.475 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.202 0.885 5.553 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.285 1.787 4.363 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.633 -1.352 5.803 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.466 -2.068 4.666 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.052 -0.576 5.543 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.648 2.359 4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.131 1.570 2.756 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.062 0.654 3.965 1.00 0.00 H new ATOM 138 N LYS A 8 -10.857 -2.105 1.788 1.00 0.00 N ATOM 139 CA LYS A 8 -10.022 -3.273 1.525 1.00 0.00 C ATOM 140 C LYS A 8 -8.933 -2.914 0.546 1.00 0.00 C ATOM 141 O LYS A 8 -7.918 -3.592 0.475 1.00 0.00 O ATOM 142 CB LYS A 8 -10.787 -4.465 0.948 1.00 0.00 C ATOM 143 CG LYS A 8 -12.086 -4.821 1.650 1.00 0.00 C ATOM 144 CD LYS A 8 -13.229 -3.964 1.147 1.00 0.00 C ATOM 145 CE LYS A 8 -14.576 -4.648 1.330 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.707 -5.869 0.488 1.00 0.00 N ATOM 0 H LYS A 8 -11.731 -2.072 1.264 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.621 -3.569 2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.007 -4.258 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.133 -5.337 0.970 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.316 -5.873 1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.971 -4.685 2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.230 -3.012 1.679 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.077 -3.739 0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.706 -4.916 2.378 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.374 -3.949 1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.626 -6.320 0.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.644 -5.607 -0.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.943 -6.535 0.721 1.00 0.00 H new ATOM 160 N ASN A 9 -9.156 -1.866 -0.231 1.00 0.00 N ATOM 161 CA ASN A 9 -8.146 -1.416 -1.170 1.00 0.00 C ATOM 162 C ASN A 9 -6.931 -0.941 -0.405 1.00 0.00 C ATOM 163 O ASN A 9 -5.829 -1.456 -0.585 1.00 0.00 O ATOM 164 CB ASN A 9 -8.647 -0.279 -2.064 1.00 0.00 C ATOM 165 CG ASN A 9 -9.554 -0.731 -3.187 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.824 -0.882 -2.882 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -9.109 -0.979 -4.308 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.016 -1.318 -0.230 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.897 -2.260 -1.813 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.182 0.444 -1.448 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.788 0.239 -2.491 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.116 -0.848 -4.503 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.733 -1.315 -5.041 1.00 0.00 H new ATOM 174 N GLY A 10 -7.154 0.033 0.471 1.00 0.00 N ATOM 175 CA GLY A 10 -6.092 0.542 1.307 1.00 0.00 C ATOM 176 C GLY A 10 -5.518 -0.534 2.193 1.00 0.00 C ATOM 177 O GLY A 10 -4.312 -0.608 2.377 1.00 0.00 O ATOM 0 H GLY A 10 -8.060 0.479 0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.303 0.958 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.472 1.357 1.923 1.00 0.00 H new ATOM 181 N ALA A 11 -6.387 -1.388 2.714 1.00 0.00 N ATOM 182 CA ALA A 11 -5.962 -2.492 3.561 1.00 0.00 C ATOM 183 C ALA A 11 -5.118 -3.499 2.783 1.00 0.00 C ATOM 184 O ALA A 11 -4.241 -4.154 3.345 1.00 0.00 O ATOM 185 CB ALA A 11 -7.174 -3.181 4.163 1.00 0.00 C ATOM 0 H ALA A 11 -7.395 -1.337 2.564 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.344 -2.084 4.361 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.847 -4.006 4.796 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.739 -2.466 4.762 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.808 -3.566 3.364 1.00 0.00 H new ATOM 191 N LYS A 12 -5.375 -3.607 1.484 1.00 0.00 N ATOM 192 CA LYS A 12 -4.670 -4.562 0.644 1.00 0.00 C ATOM 193 C LYS A 12 -3.338 -3.993 0.182 1.00 0.00 C ATOM 194 O LYS A 12 -2.310 -4.674 0.214 1.00 0.00 O ATOM 195 CB LYS A 12 -5.562 -4.983 -0.531 1.00 0.00 C ATOM 196 CG LYS A 12 -4.823 -5.569 -1.718 1.00 0.00 C ATOM 197 CD LYS A 12 -4.425 -4.465 -2.665 1.00 0.00 C ATOM 198 CE LYS A 12 -3.921 -4.996 -3.998 1.00 0.00 C ATOM 199 NZ LYS A 12 -4.992 -5.680 -4.769 1.00 0.00 N ATOM 0 H LYS A 12 -6.068 -3.043 0.991 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.445 -5.456 1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.285 -5.716 -0.174 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.128 -4.114 -0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.938 -6.106 -1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.457 -6.292 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.281 -3.812 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.648 -3.856 -2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.520 -4.172 -4.588 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.100 -5.691 -3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.694 -5.784 -5.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.168 -6.620 -4.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.864 -5.115 -4.728 1.00 0.00 H new ATOM 213 N LYS A 13 -3.343 -2.736 -0.217 1.00 0.00 N ATOM 214 CA LYS A 13 -2.149 -2.110 -0.723 1.00 0.00 C ATOM 215 C LYS A 13 -1.348 -1.493 0.404 1.00 0.00 C ATOM 216 O LYS A 13 -0.296 -0.959 0.176 1.00 0.00 O ATOM 217 CB LYS A 13 -2.485 -1.033 -1.735 1.00 0.00 C ATOM 218 CG LYS A 13 -3.303 0.079 -1.124 1.00 0.00 C ATOM 219 CD LYS A 13 -2.841 1.444 -1.577 1.00 0.00 C ATOM 220 CE LYS A 13 -3.689 2.515 -0.932 1.00 0.00 C ATOM 221 NZ LYS A 13 -5.010 2.646 -1.599 1.00 0.00 N ATOM 0 H LYS A 13 -4.165 -2.132 -0.198 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.557 -2.886 -1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.563 -0.622 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.036 -1.475 -2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.351 -0.055 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.241 0.019 -0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.794 1.589 -1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.909 1.519 -2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.835 2.278 0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.164 3.469 -0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.219 3.652 -1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.990 2.145 -2.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.747 2.233 -0.993 1.00 0.00 H new ATOM 235 N ALA A 14 -1.841 -1.542 1.620 1.00 0.00 N ATOM 236 CA ALA A 14 -1.017 -1.121 2.744 1.00 0.00 C ATOM 237 C ALA A 14 0.102 -2.123 2.908 1.00 0.00 C ATOM 238 O ALA A 14 1.147 -1.840 3.485 1.00 0.00 O ATOM 239 CB ALA A 14 -1.833 -1.018 4.020 1.00 0.00 C ATOM 0 H ALA A 14 -2.781 -1.859 1.859 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.610 -0.129 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.188 -0.702 4.840 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.631 -0.288 3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.267 -1.990 4.254 1.00 0.00 H new ATOM 245 N LEU A 15 -0.153 -3.303 2.383 1.00 0.00 N ATOM 246 CA LEU A 15 0.821 -4.369 2.333 1.00 0.00 C ATOM 247 C LEU A 15 1.536 -4.340 0.989 1.00 0.00 C ATOM 248 O LEU A 15 2.703 -4.716 0.873 1.00 0.00 O ATOM 249 CB LEU A 15 0.087 -5.688 2.510 1.00 0.00 C ATOM 250 CG LEU A 15 -1.082 -5.611 3.485 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.003 -6.808 3.326 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.579 -5.510 4.915 1.00 0.00 C ATOM 0 H LEU A 15 -1.054 -3.550 1.974 1.00 0.00 H new ATOM 0 HA LEU A 15 1.563 -4.249 3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.281 -6.022 1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.792 -6.442 2.860 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.654 -4.712 3.256 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.829 -6.728 4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.397 -6.832 2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.446 -7.724 3.521 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.428 -5.456 5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.021 -6.388 5.152 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.031 -4.613 5.024 1.00 0.00 H new ATOM 264 N GLY A 16 0.812 -3.874 -0.021 1.00 0.00 N ATOM 265 CA GLY A 16 1.348 -3.793 -1.359 1.00 0.00 C ATOM 266 C GLY A 16 2.238 -2.591 -1.538 1.00 0.00 C ATOM 267 O GLY A 16 3.389 -2.707 -1.947 1.00 0.00 O ATOM 0 H GLY A 16 -0.150 -3.547 0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.913 -4.699 -1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.528 -3.747 -2.076 1.00 0.00 H new ATOM 271 N VAL A 17 1.701 -1.436 -1.197 1.00 0.00 N ATOM 272 CA VAL A 17 2.395 -0.173 -1.395 1.00 0.00 C ATOM 273 C VAL A 17 3.528 -0.026 -0.402 1.00 0.00 C ATOM 274 O VAL A 17 4.506 0.663 -0.661 1.00 0.00 O ATOM 275 CB VAL A 17 1.433 1.028 -1.290 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.216 1.481 0.149 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.904 2.179 -2.167 1.00 0.00 C ATOM 0 H VAL A 17 0.776 -1.344 -0.777 1.00 0.00 H new ATOM 0 HA VAL A 17 2.808 -0.182 -2.404 1.00 0.00 H new ATOM 0 HB VAL A 17 0.464 0.691 -1.657 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.531 2.329 0.164 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.792 0.661 0.729 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.170 1.778 0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.209 3.014 -2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.897 2.497 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.944 1.852 -3.206 1.00 0.00 H new ATOM 287 N ALA A 18 3.401 -0.694 0.727 1.00 0.00 N ATOM 288 CA ALA A 18 4.494 -0.749 1.690 1.00 0.00 C ATOM 289 C ALA A 18 5.724 -1.383 1.045 1.00 0.00 C ATOM 290 O ALA A 18 6.861 -1.040 1.365 1.00 0.00 O ATOM 291 CB ALA A 18 4.089 -1.523 2.935 1.00 0.00 C ATOM 0 H ALA A 18 2.562 -1.204 1.003 1.00 0.00 H new ATOM 0 HA ALA A 18 4.736 0.269 1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.924 -1.548 3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.235 -1.035 3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.818 -2.542 2.658 1.00 0.00 H new ATOM 297 N SER A 19 5.483 -2.259 0.082 1.00 0.00 N ATOM 298 CA SER A 19 6.547 -2.927 -0.634 1.00 0.00 C ATOM 299 C SER A 19 6.934 -2.087 -1.835 1.00 0.00 C ATOM 300 O SER A 19 7.773 -2.471 -2.644 1.00 0.00 O ATOM 301 CB SER A 19 6.081 -4.302 -1.091 1.00 0.00 C ATOM 302 OG SER A 19 5.647 -5.086 0.010 1.00 0.00 O ATOM 0 H SER A 19 4.546 -2.523 -0.221 1.00 0.00 H new ATOM 0 HA SER A 19 7.409 -3.051 0.021 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.267 -4.194 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.894 -4.812 -1.607 1.00 0.00 H new ATOM 0 HG SER A 19 4.710 -4.879 0.210 1.00 0.00 H new ATOM 308 N LYS A 20 6.310 -0.928 -1.936 1.00 0.00 N ATOM 309 CA LYS A 20 6.578 -0.009 -3.013 1.00 0.00 C ATOM 310 C LYS A 20 7.252 1.225 -2.454 1.00 0.00 C ATOM 311 O LYS A 20 7.500 2.196 -3.165 1.00 0.00 O ATOM 312 CB LYS A 20 5.287 0.380 -3.736 1.00 0.00 C ATOM 313 CG LYS A 20 4.916 -0.524 -4.908 1.00 0.00 C ATOM 314 CD LYS A 20 4.841 -1.990 -4.511 1.00 0.00 C ATOM 315 CE LYS A 20 4.343 -2.856 -5.657 1.00 0.00 C ATOM 316 NZ LYS A 20 2.959 -2.493 -6.070 1.00 0.00 N ATOM 0 H LYS A 20 5.606 -0.603 -1.273 1.00 0.00 H new ATOM 0 HA LYS A 20 7.234 -0.494 -3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.468 0.374 -3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.384 1.403 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.954 -0.211 -5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.652 -0.403 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.827 -2.333 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.176 -2.102 -3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.015 -2.751 -6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.369 -3.904 -5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.552 -3.265 -6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.374 -2.337 -5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.984 -1.623 -6.639 1.00 0.00 H new ATOM 330 N VAL A 21 7.540 1.178 -1.158 1.00 0.00 N ATOM 331 CA VAL A 21 8.102 2.322 -0.468 1.00 0.00 C ATOM 332 C VAL A 21 9.266 1.900 0.416 1.00 0.00 C ATOM 333 O VAL A 21 10.251 2.617 0.552 1.00 0.00 O ATOM 334 CB VAL A 21 7.040 3.049 0.393 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.794 3.350 -0.416 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.675 2.248 1.638 1.00 0.00 C ATOM 0 H VAL A 21 7.392 0.359 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 21 8.459 3.012 -1.232 1.00 0.00 H new ATOM 0 HB VAL A 21 7.484 3.991 0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.066 3.861 0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.054 3.988 -1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.365 2.418 -0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.927 2.792 2.215 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.271 1.280 1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.566 2.098 2.248 1.00 0.00 H new ATOM 346 N ALA A 22 9.152 0.728 1.009 1.00 0.00 N ATOM 347 CA ALA A 22 10.191 0.220 1.886 1.00 0.00 C ATOM 348 C ALA A 22 11.435 -0.187 1.099 1.00 0.00 C ATOM 349 O ALA A 22 12.534 0.251 1.431 1.00 0.00 O ATOM 350 CB ALA A 22 9.652 -0.937 2.701 1.00 0.00 C ATOM 0 H ALA A 22 8.349 0.108 0.900 1.00 0.00 H new ATOM 0 HA ALA A 22 10.492 1.017 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.435 -1.315 3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.808 -0.597 3.301 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.325 -1.732 2.031 1.00 0.00 H new ATOM 356 N PRO A 23 11.303 -0.992 0.020 1.00 0.00 N ATOM 357 CA PRO A 23 12.458 -1.441 -0.744 1.00 0.00 C ATOM 358 C PRO A 23 13.061 -0.301 -1.547 1.00 0.00 C ATOM 359 O PRO A 23 14.236 -0.335 -1.912 1.00 0.00 O ATOM 360 CB PRO A 23 11.907 -2.522 -1.683 1.00 0.00 C ATOM 361 CG PRO A 23 10.508 -2.772 -1.232 1.00 0.00 C ATOM 362 CD PRO A 23 10.059 -1.513 -0.556 1.00 0.00 C ATOM 0 HA PRO A 23 13.252 -1.813 -0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.930 -2.189 -2.720 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.505 -3.432 -1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.863 -3.012 -2.077 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.465 -3.619 -0.547 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.615 -0.811 -1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.310 -1.711 0.211 1.00 0.00 H new ATOM 370 N VAL A 24 12.252 0.720 -1.811 1.00 0.00 N ATOM 371 CA VAL A 24 12.729 1.861 -2.577 1.00 0.00 C ATOM 372 C VAL A 24 13.582 2.771 -1.694 1.00 0.00 C ATOM 373 O VAL A 24 14.671 3.167 -2.080 1.00 0.00 O ATOM 374 CB VAL A 24 11.585 2.658 -3.260 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.626 1.702 -3.928 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.845 3.569 -2.296 1.00 0.00 C ATOM 0 H VAL A 24 11.279 0.780 -1.511 1.00 0.00 H new ATOM 0 HA VAL A 24 13.345 1.466 -3.385 1.00 0.00 H new ATOM 0 HB VAL A 24 12.042 3.305 -4.009 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.825 2.265 -4.406 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.158 1.119 -4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.202 1.031 -3.181 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.057 4.100 -2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.404 2.972 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.542 4.289 -1.868 1.00 0.00 H new ATOM 386 N VAL A 25 13.109 3.051 -0.481 1.00 0.00 N ATOM 387 CA VAL A 25 13.859 3.874 0.467 1.00 0.00 C ATOM 388 C VAL A 25 15.082 3.127 0.938 1.00 0.00 C ATOM 389 O VAL A 25 16.085 3.709 1.342 1.00 0.00 O ATOM 390 CB VAL A 25 12.977 4.267 1.662 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.779 5.015 2.716 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.833 5.127 1.169 1.00 0.00 C ATOM 0 H VAL A 25 12.210 2.720 -0.131 1.00 0.00 H new ATOM 0 HA VAL A 25 14.174 4.788 -0.036 1.00 0.00 H new ATOM 0 HB VAL A 25 12.587 3.360 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.128 5.280 3.549 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.588 4.380 3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.197 5.922 2.279 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.202 5.410 2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.230 6.025 0.695 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.242 4.566 0.445 1.00 0.00 H new ATOM 402 N ALA A 26 15.002 1.831 0.828 1.00 0.00 N ATOM 403 CA ALA A 26 16.127 0.972 1.089 1.00 0.00 C ATOM 404 C ALA A 26 17.156 1.090 -0.031 1.00 0.00 C ATOM 405 O ALA A 26 18.181 0.418 -0.031 1.00 0.00 O ATOM 406 CB ALA A 26 15.613 -0.433 1.246 1.00 0.00 C ATOM 0 H ALA A 26 14.153 1.337 0.554 1.00 0.00 H new ATOM 0 HA ALA A 26 16.635 1.266 2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.447 -1.106 1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.909 -0.472 2.077 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.110 -0.741 0.330 1.00 0.00 H new ATOM 412 N ALA A 27 16.850 1.955 -0.989 1.00 0.00 N ATOM 413 CA ALA A 27 17.767 2.283 -2.065 1.00 0.00 C ATOM 414 C ALA A 27 17.993 3.794 -2.133 1.00 0.00 C ATOM 415 O ALA A 27 18.918 4.268 -2.794 1.00 0.00 O ATOM 416 CB ALA A 27 17.221 1.764 -3.388 1.00 0.00 C ATOM 0 H ALA A 27 15.958 2.447 -1.039 1.00 0.00 H new ATOM 0 HA ALA A 27 18.726 1.804 -1.869 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.915 2.014 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.104 0.682 -3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.253 2.224 -3.588 1.00 0.00 H new ATOM 422 N PHE A 28 17.128 4.551 -1.465 1.00 0.00 N ATOM 423 CA PHE A 28 17.262 5.998 -1.400 1.00 0.00 C ATOM 424 C PHE A 28 18.019 6.423 -0.153 1.00 0.00 C ATOM 425 O PHE A 28 18.713 7.439 -0.147 1.00 0.00 O ATOM 426 CB PHE A 28 15.879 6.647 -1.415 1.00 0.00 C ATOM 427 CG PHE A 28 15.250 6.666 -2.761 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.287 5.745 -3.055 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.623 7.582 -3.728 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.690 5.712 -4.277 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.025 7.564 -4.974 1.00 0.00 C ATOM 432 CZ PHE A 28 14.052 6.622 -5.250 1.00 0.00 C ATOM 0 H PHE A 28 16.323 4.181 -0.959 1.00 0.00 H new ATOM 0 HA PHE A 28 17.829 6.328 -2.271 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.227 6.111 -0.725 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.962 7.669 -1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.993 5.028 -2.303 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.385 8.315 -3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.931 4.972 -4.486 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.316 8.281 -5.727 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.578 6.598 -6.220 1.00 0.00 H new ATOM 442 N ALA A 29 17.883 5.637 0.900 1.00 0.00 N ATOM 443 CA ALA A 29 18.434 5.994 2.191 1.00 0.00 C ATOM 444 C ALA A 29 19.570 5.065 2.606 1.00 0.00 C ATOM 445 O ALA A 29 20.620 5.527 3.053 1.00 0.00 O ATOM 446 CB ALA A 29 17.332 5.976 3.233 1.00 0.00 C ATOM 0 H ALA A 29 17.393 4.743 0.884 1.00 0.00 H new ATOM 0 HA ALA A 29 18.853 6.997 2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.746 6.245 4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.559 6.693 2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 29 16.898 4.977 3.287 1.00 0.00 H new ATOM 452 N ARG A 30 19.367 3.760 2.475 1.00 0.00 N ATOM 453 CA ARG A 30 20.351 2.803 2.956 1.00 0.00 C ATOM 454 C ARG A 30 20.395 1.544 2.095 1.00 0.00 C ATOM 455 O ARG A 30 20.073 0.452 2.602 1.00 0.00 O ATOM 456 CB ARG A 30 20.066 2.471 4.427 1.00 0.00 C ATOM 457 CG ARG A 30 18.586 2.460 4.806 1.00 0.00 C ATOM 458 CD ARG A 30 17.867 1.216 4.315 1.00 0.00 C ATOM 459 NE ARG A 30 16.425 1.305 4.528 1.00 0.00 N ATOM 460 CZ ARG A 30 15.626 0.250 4.680 1.00 0.00 C ATOM 461 NH1 ARG A 30 16.127 -0.980 4.648 1.00 0.00 N ATOM 462 NH2 ARG A 30 14.323 0.425 4.865 1.00 0.00 N ATOM 463 OXT ARG A 30 20.763 1.659 0.911 1.00 0.00 O ATOM 0 H ARG A 30 18.540 3.345 2.045 1.00 0.00 H new ATOM 0 HA ARG A 30 21.339 3.258 2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.492 1.494 4.653 1.00 0.00 H new ATOM 0 HB3 ARG A 30 20.582 3.197 5.055 1.00 0.00 H new ATOM 0 HG2 ARG A 30 18.492 2.526 5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 30 18.102 3.343 4.390 1.00 0.00 H new ATOM 0 HD2 ARG A 30 18.070 1.074 3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.258 0.341 4.834 1.00 0.00 H new ATOM 0 HE ARG A 30 16.003 2.233 4.563 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.127 -1.120 4.507 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.511 -1.785 4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.934 1.367 4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.711 -0.383 4.981 1.00 0.00 H new TER 477 ARG A 30