USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 1 GLY N :NH3+ -150:sc= 0.603 (180deg=0.206) USER MOD Set 1.2: A 12 ASN : amide:sc= -1.36 K(o=-0.76,f=-2.8) USER MOD Set 2.1: A 3 TYR OH : rot 150:sc= 0 USER MOD Set 2.2: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0121 (180deg=-0.255) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.556 -8.929 -1.823 1.00 0.00 N ATOM 2 CA GLY A 1 -0.293 -8.242 -2.029 1.00 0.00 C ATOM 3 C GLY A 1 -0.244 -6.934 -1.237 1.00 0.00 C ATOM 4 O GLY A 1 -1.055 -6.717 -0.339 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.411 -9.955 -1.908 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.920 -8.709 -0.874 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.242 -8.616 -2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.530 -8.888 -1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.157 -8.034 -3.090 1.00 0.00 H new ATOM 7 N ALA A 2 0.717 -6.096 -1.598 1.00 0.00 N ATOM 8 CA ALA A 2 0.882 -4.815 -0.933 1.00 0.00 C ATOM 9 C ALA A 2 0.000 -3.770 -1.619 1.00 0.00 C ATOM 10 O ALA A 2 -0.512 -4.007 -2.712 1.00 0.00 O ATOM 11 CB ALA A 2 2.361 -4.424 -0.938 1.00 0.00 C ATOM 0 H ALA A 2 1.389 -6.280 -2.343 1.00 0.00 H new ATOM 0 HA ALA A 2 0.565 -4.880 0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.485 -3.463 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.940 -5.183 -0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.714 -4.347 -1.967 1.00 0.00 H new ATOM 17 N TYR A 3 -0.150 -2.637 -0.950 1.00 0.00 N ATOM 18 CA TYR A 3 -0.961 -1.555 -1.482 1.00 0.00 C ATOM 19 C TYR A 3 -0.532 -1.198 -2.906 1.00 0.00 C ATOM 20 O TYR A 3 -1.368 -0.868 -3.746 1.00 0.00 O ATOM 21 CB TYR A 3 -0.711 -0.353 -0.570 1.00 0.00 C ATOM 22 CG TYR A 3 0.535 -0.486 0.308 1.00 0.00 C ATOM 23 CD1 TYR A 3 1.755 -0.034 -0.152 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.438 -1.058 1.561 1.00 0.00 C ATOM 25 CE1 TYR A 3 2.927 -0.160 0.675 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.611 -1.183 2.387 1.00 0.00 C ATOM 27 CZ TYR A 3 2.798 -0.728 1.903 1.00 0.00 C ATOM 28 OH TYR A 3 3.905 -0.846 2.684 1.00 0.00 O ATOM 0 H TYR A 3 0.276 -2.444 -0.044 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.012 -1.843 -1.515 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.616 0.542 -1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.581 -0.209 0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.831 0.414 -1.132 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.517 -1.411 1.921 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.888 0.189 0.327 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.550 -1.628 3.369 1.00 0.00 H new ATOM 0 HH TYR A 3 3.646 -0.801 3.628 1.00 0.00 H new ATOM 38 N THR A 4 0.771 -1.275 -3.135 1.00 0.00 N ATOM 39 CA THR A 4 1.321 -0.964 -4.443 1.00 0.00 C ATOM 40 C THR A 4 1.702 -2.249 -5.181 1.00 0.00 C ATOM 41 O THR A 4 1.313 -2.448 -6.331 1.00 0.00 O ATOM 42 CB THR A 4 2.496 -0.005 -4.246 1.00 0.00 C ATOM 43 OG1 THR A 4 1.907 1.150 -3.654 1.00 0.00 O ATOM 44 CG2 THR A 4 3.065 0.505 -5.572 1.00 0.00 C ATOM 0 H THR A 4 1.462 -1.548 -2.436 1.00 0.00 H new ATOM 0 HA THR A 4 0.583 -0.471 -5.075 1.00 0.00 H new ATOM 0 HB THR A 4 3.283 -0.507 -3.683 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.600 1.823 -3.490 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.896 1.182 -5.375 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.417 -0.339 -6.166 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.288 1.036 -6.121 1.00 0.00 H new ATOM 52 N GLY A 5 2.459 -3.088 -4.489 1.00 0.00 N ATOM 53 CA GLY A 5 2.897 -4.348 -5.064 1.00 0.00 C ATOM 54 C GLY A 5 4.421 -4.387 -5.203 1.00 0.00 C ATOM 55 O GLY A 5 5.001 -5.451 -5.413 1.00 0.00 O ATOM 0 H GLY A 5 2.780 -2.920 -3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.564 -5.174 -4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.435 -4.486 -6.042 1.00 0.00 H new ATOM 59 N LEU A 6 5.024 -3.215 -5.079 1.00 0.00 N ATOM 60 CA LEU A 6 6.469 -3.101 -5.188 1.00 0.00 C ATOM 61 C LEU A 6 7.126 -3.965 -4.109 1.00 0.00 C ATOM 62 O LEU A 6 7.924 -4.849 -4.417 1.00 0.00 O ATOM 63 CB LEU A 6 6.896 -1.633 -5.145 1.00 0.00 C ATOM 64 CG LEU A 6 7.280 -1.007 -6.488 1.00 0.00 C ATOM 65 CD1 LEU A 6 7.054 0.506 -6.471 1.00 0.00 C ATOM 66 CD2 LEU A 6 8.716 -1.368 -6.871 1.00 0.00 C ATOM 0 H LEU A 6 4.539 -2.335 -4.904 1.00 0.00 H new ATOM 0 HA LEU A 6 6.810 -3.479 -6.152 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.081 -1.051 -4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.745 -1.542 -4.468 1.00 0.00 H new ATOM 0 HG LEU A 6 6.629 -1.422 -7.257 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.334 0.927 -7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.002 0.715 -6.276 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.664 0.956 -5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.963 -0.911 -7.829 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.400 -1.000 -6.106 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.810 -2.451 -6.951 1.00 0.00 H new ATOM 78 N PRO A 7 6.758 -3.670 -2.834 1.00 0.00 N ATOM 79 CA PRO A 7 7.303 -4.409 -1.707 1.00 0.00 C ATOM 80 C PRO A 7 6.671 -5.799 -1.606 1.00 0.00 C ATOM 81 O PRO A 7 7.339 -6.763 -1.237 1.00 0.00 O ATOM 82 CB PRO A 7 7.023 -3.539 -0.493 1.00 0.00 C ATOM 83 CG PRO A 7 5.928 -2.573 -0.916 1.00 0.00 C ATOM 84 CD PRO A 7 5.816 -2.630 -2.431 1.00 0.00 C ATOM 0 HA PRO A 7 8.372 -4.599 -1.806 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.704 -4.144 0.356 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.919 -3.002 -0.182 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.979 -2.844 -0.453 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.165 -1.561 -0.588 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.801 -2.873 -2.744 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.068 -1.671 -2.883 1.00 0.00 H new ATOM 92 N ASN A 8 5.390 -5.857 -1.939 1.00 0.00 N ATOM 93 CA ASN A 8 4.660 -7.112 -1.890 1.00 0.00 C ATOM 94 C ASN A 8 4.602 -7.608 -0.444 1.00 0.00 C ATOM 95 O ASN A 8 5.632 -7.929 0.148 1.00 0.00 O ATOM 96 CB ASN A 8 5.355 -8.186 -2.730 1.00 0.00 C ATOM 97 CG ASN A 8 4.403 -9.345 -3.035 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.470 -10.409 -2.444 1.00 0.00 O ATOM 99 ND2 ASN A 8 3.515 -9.078 -3.989 1.00 0.00 N ATOM 0 H ASN A 8 4.839 -5.055 -2.244 1.00 0.00 H new ATOM 0 HA ASN A 8 3.659 -6.935 -2.285 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.712 -7.749 -3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.230 -8.560 -2.198 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.835 -9.786 -4.266 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.514 -8.165 -4.444 1.00 0.00 H new ATOM 106 N LYS A 9 3.388 -7.654 0.084 1.00 0.00 N ATOM 107 CA LYS A 9 3.183 -8.104 1.450 1.00 0.00 C ATOM 108 C LYS A 9 2.008 -9.083 1.488 1.00 0.00 C ATOM 109 O LYS A 9 2.199 -10.293 1.369 1.00 0.00 O ATOM 110 CB LYS A 9 3.017 -6.908 2.390 1.00 0.00 C ATOM 111 CG LYS A 9 4.365 -6.240 2.670 1.00 0.00 C ATOM 112 CD LYS A 9 4.193 -5.014 3.569 1.00 0.00 C ATOM 113 CE LYS A 9 5.545 -4.372 3.885 1.00 0.00 C ATOM 114 NZ LYS A 9 5.364 -3.175 4.736 1.00 0.00 N ATOM 0 H LYS A 9 2.536 -7.387 -0.410 1.00 0.00 H new ATOM 0 HA LYS A 9 4.060 -8.642 1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.334 -6.184 1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.568 -7.237 3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.037 -6.954 3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.830 -5.944 1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.547 -4.286 3.078 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.699 -5.305 4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.187 -5.092 4.392 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.048 -4.094 2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.291 -2.751 4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.769 -2.482 4.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.904 -3.449 5.627 1.00 0.00 H new ATOM 127 N LYS A 10 0.818 -8.524 1.655 1.00 0.00 N ATOM 128 CA LYS A 10 -0.388 -9.333 1.710 1.00 0.00 C ATOM 129 C LYS A 10 -1.604 -8.418 1.860 1.00 0.00 C ATOM 130 O LYS A 10 -2.488 -8.408 1.005 1.00 0.00 O ATOM 131 CB LYS A 10 -0.274 -10.390 2.811 1.00 0.00 C ATOM 132 CG LYS A 10 -0.355 -11.802 2.226 1.00 0.00 C ATOM 133 CD LYS A 10 -0.212 -12.859 3.323 1.00 0.00 C ATOM 134 CE LYS A 10 -0.310 -14.270 2.740 1.00 0.00 C ATOM 135 NZ LYS A 10 -0.161 -15.283 3.809 1.00 0.00 N ATOM 0 H LYS A 10 0.663 -7.521 1.754 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.518 -9.887 0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.670 -10.266 3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.072 -10.248 3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.307 -11.933 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.430 -11.937 1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.746 -12.736 3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.989 -12.717 4.074 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.270 -14.398 2.241 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.463 -14.413 1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.230 -16.235 3.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.766 -15.170 4.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.914 -15.156 4.515 1.00 0.00 H new ATOM 148 N PRO A 11 -1.611 -7.650 2.983 1.00 0.00 N ATOM 149 CA PRO A 11 -2.705 -6.733 3.256 1.00 0.00 C ATOM 150 C PRO A 11 -2.615 -5.492 2.366 1.00 0.00 C ATOM 151 O PRO A 11 -1.537 -5.146 1.884 1.00 0.00 O ATOM 152 CB PRO A 11 -2.588 -6.411 4.737 1.00 0.00 C ATOM 153 CG PRO A 11 -1.170 -6.787 5.135 1.00 0.00 C ATOM 154 CD PRO A 11 -0.581 -7.635 4.018 1.00 0.00 C ATOM 0 HA PRO A 11 -3.681 -7.164 3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.778 -5.354 4.923 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.319 -6.974 5.318 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.568 -5.892 5.293 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.171 -7.340 6.074 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.350 -7.208 3.645 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.352 -8.643 4.364 1.00 0.00 H new ATOM 162 N ASN A 12 -3.761 -4.855 2.175 1.00 0.00 N ATOM 163 CA ASN A 12 -3.825 -3.660 1.351 1.00 0.00 C ATOM 164 C ASN A 12 -4.771 -2.648 2.001 1.00 0.00 C ATOM 165 O ASN A 12 -5.729 -2.198 1.375 1.00 0.00 O ATOM 166 CB ASN A 12 -4.363 -3.981 -0.044 1.00 0.00 C ATOM 167 CG ASN A 12 -3.677 -5.219 -0.625 1.00 0.00 C ATOM 168 OD1 ASN A 12 -3.798 -6.323 -0.119 1.00 0.00 O ATOM 169 ND2 ASN A 12 -2.952 -4.975 -1.713 1.00 0.00 N ATOM 0 H ASN A 12 -4.653 -5.144 2.577 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.816 -3.256 1.264 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -5.439 -4.147 0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.203 -3.129 -0.704 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.455 -5.736 -2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.893 -4.027 -2.085 1.00 0.00 H new ATOM 176 N VAL A 13 -4.469 -2.321 3.249 1.00 0.00 N ATOM 177 CA VAL A 13 -5.280 -1.371 3.991 1.00 0.00 C ATOM 178 C VAL A 13 -5.350 -0.053 3.217 1.00 0.00 C ATOM 179 O VAL A 13 -6.432 0.394 2.841 1.00 0.00 O ATOM 180 CB VAL A 13 -4.726 -1.203 5.407 1.00 0.00 C ATOM 181 CG1 VAL A 13 -5.268 0.070 6.061 1.00 0.00 C ATOM 182 CG2 VAL A 13 -5.032 -2.433 6.264 1.00 0.00 C ATOM 0 H VAL A 13 -3.674 -2.697 3.765 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.300 -1.741 4.097 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.643 -1.106 5.334 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.858 0.165 7.067 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.977 0.936 5.467 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.355 0.016 6.116 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.628 -2.288 7.266 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.111 -2.574 6.325 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.576 -3.314 5.812 1.00 0.00 H new ATOM 192 N PRO A 14 -4.150 0.548 2.995 1.00 0.00 N ATOM 193 CA PRO A 14 -4.065 1.806 2.273 1.00 0.00 C ATOM 194 C PRO A 14 -4.273 1.591 0.772 1.00 0.00 C ATOM 195 O PRO A 14 -4.154 0.471 0.279 1.00 0.00 O ATOM 196 CB PRO A 14 -2.689 2.360 2.608 1.00 0.00 C ATOM 197 CG PRO A 14 -1.880 1.182 3.125 1.00 0.00 C ATOM 198 CD PRO A 14 -2.847 0.048 3.425 1.00 0.00 C ATOM 0 HA PRO A 14 -4.845 2.511 2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.220 2.800 1.728 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.757 3.147 3.359 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.144 0.870 2.384 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.329 1.462 4.023 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.573 -0.859 2.886 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.849 -0.201 4.486 1.00 0.00 H new ATOM 206 N THR A 15 -4.581 2.683 0.088 1.00 0.00 N ATOM 207 CA THR A 15 -4.807 2.629 -1.346 1.00 0.00 C ATOM 208 C THR A 15 -3.481 2.741 -2.100 1.00 0.00 C ATOM 209 O THR A 15 -3.295 2.104 -3.136 1.00 0.00 O ATOM 210 CB THR A 15 -5.807 3.728 -1.709 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.976 3.393 -0.967 1.00 0.00 O ATOM 212 CG2 THR A 15 -6.258 3.651 -3.169 1.00 0.00 C ATOM 0 H THR A 15 -4.679 3.611 0.501 1.00 0.00 H new ATOM 0 HA THR A 15 -5.233 1.671 -1.643 1.00 0.00 H new ATOM 0 HB THR A 15 -5.359 4.703 -1.519 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.676 4.056 -1.142 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.967 4.453 -3.374 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.392 3.756 -3.823 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.736 2.689 -3.352 1.00 0.00 H new ATOM 220 N ILE A 16 -2.592 3.556 -1.551 1.00 0.00 N ATOM 221 CA ILE A 16 -1.288 3.760 -2.159 1.00 0.00 C ATOM 222 C ILE A 16 -0.331 4.346 -1.119 1.00 0.00 C ATOM 223 O ILE A 16 -0.719 5.206 -0.329 1.00 0.00 O ATOM 224 CB ILE A 16 -1.414 4.609 -3.426 1.00 0.00 C ATOM 225 CG1 ILE A 16 -0.179 4.452 -4.316 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.689 6.073 -3.079 1.00 0.00 C ATOM 227 CD1 ILE A 16 -0.420 3.411 -5.410 1.00 0.00 C ATOM 0 H ILE A 16 -2.749 4.083 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.865 2.808 -2.481 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.269 4.248 -3.997 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.070 5.411 -4.770 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.676 4.155 -3.709 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.774 6.655 -3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.620 6.145 -2.516 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.869 6.464 -2.476 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.473 3.319 -6.028 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.645 2.448 -4.952 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.260 3.723 -6.031 1.00 0.00 H new ATOM 239 N ARG A 17 0.900 3.858 -1.152 1.00 0.00 N ATOM 240 CA ARG A 17 1.915 4.323 -0.222 1.00 0.00 C ATOM 241 C ARG A 17 2.191 5.812 -0.439 1.00 0.00 C ATOM 242 O ARG A 17 2.686 6.492 0.459 1.00 0.00 O ATOM 243 CB ARG A 17 3.218 3.540 -0.392 1.00 0.00 C ATOM 244 CG ARG A 17 4.000 4.033 -1.612 1.00 0.00 C ATOM 245 CD ARG A 17 5.209 3.137 -1.887 1.00 0.00 C ATOM 246 NE ARG A 17 5.979 3.666 -3.035 1.00 0.00 N ATOM 247 CZ ARG A 17 7.109 3.102 -3.513 1.00 0.00 C ATOM 248 NH1 ARG A 17 7.610 1.984 -2.945 1.00 0.00 N ATOM 249 NH2 ARG A 17 7.716 3.659 -4.544 1.00 0.00 N ATOM 0 H ARG A 17 1.218 3.145 -1.808 1.00 0.00 H new ATOM 0 HA ARG A 17 1.538 4.163 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.830 3.647 0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.997 2.478 -0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.348 4.048 -2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.333 5.058 -1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.845 3.089 -1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.878 2.120 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 17 5.635 4.509 -3.494 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.134 1.559 -2.149 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.464 1.564 -3.312 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.331 4.503 -4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.571 3.245 -4.917 1.00 0.00 H new ATOM 262 N THR A 18 1.859 6.275 -1.635 1.00 0.00 N ATOM 263 CA THR A 18 2.065 7.671 -1.981 1.00 0.00 C ATOM 264 C THR A 18 1.235 8.575 -1.067 1.00 0.00 C ATOM 265 O THR A 18 1.583 9.736 -0.854 1.00 0.00 O ATOM 266 CB THR A 18 1.739 7.844 -3.466 1.00 0.00 C ATOM 267 OG1 THR A 18 2.627 6.944 -4.123 1.00 0.00 O ATOM 268 CG2 THR A 18 2.142 9.220 -3.998 1.00 0.00 C ATOM 0 H THR A 18 1.449 5.708 -2.377 1.00 0.00 H new ATOM 0 HA THR A 18 3.102 7.968 -1.825 1.00 0.00 H new ATOM 0 HB THR A 18 0.671 7.693 -3.623 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.482 6.990 -5.091 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.889 9.290 -5.056 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.609 9.994 -3.446 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.216 9.358 -3.872 1.00 0.00 H new ATOM 276 N ALA A 19 0.154 8.009 -0.551 1.00 0.00 N ATOM 277 CA ALA A 19 -0.728 8.749 0.334 1.00 0.00 C ATOM 278 C ALA A 19 -0.012 9.006 1.662 1.00 0.00 C ATOM 279 O ALA A 19 -0.086 10.106 2.208 1.00 0.00 O ATOM 280 CB ALA A 19 -2.035 7.975 0.517 1.00 0.00 C ATOM 0 H ALA A 19 -0.131 7.046 -0.729 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.980 9.717 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.697 8.531 1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.519 7.844 -0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.822 6.998 0.951 1.00 0.00 H new ATOM 286 N LYS A 20 0.664 7.974 2.143 1.00 0.00 N ATOM 287 CA LYS A 20 1.393 8.074 3.396 1.00 0.00 C ATOM 288 C LYS A 20 2.522 9.095 3.244 1.00 0.00 C ATOM 289 O LYS A 20 2.819 9.841 4.176 1.00 0.00 O ATOM 290 CB LYS A 20 1.870 6.693 3.850 1.00 0.00 C ATOM 291 CG LYS A 20 0.710 5.870 4.414 1.00 0.00 C ATOM 292 CD LYS A 20 1.156 4.442 4.735 1.00 0.00 C ATOM 293 CE LYS A 20 0.083 3.699 5.533 1.00 0.00 C ATOM 294 NZ LYS A 20 -0.009 4.241 6.908 1.00 0.00 N ATOM 0 H LYS A 20 0.723 7.063 1.687 1.00 0.00 H new ATOM 0 HA LYS A 20 0.739 8.437 4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.320 6.165 3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.645 6.803 4.609 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.326 6.346 5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.108 5.846 3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.363 3.905 3.809 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.086 4.467 5.304 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.881 3.794 5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.320 2.636 5.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.514 3.564 7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.948 4.396 7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.525 5.144 6.892 1.00 0.00 H new ATOM 307 N VAL A 21 3.120 9.097 2.062 1.00 0.00 N ATOM 308 CA VAL A 21 4.210 10.015 1.776 1.00 0.00 C ATOM 309 C VAL A 21 3.667 11.444 1.722 1.00 0.00 C ATOM 310 O VAL A 21 4.292 12.370 2.236 1.00 0.00 O ATOM 311 CB VAL A 21 4.922 9.597 0.488 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.847 10.708 -0.013 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.692 8.290 0.686 1.00 0.00 C ATOM 0 H VAL A 21 2.871 8.478 1.291 1.00 0.00 H new ATOM 0 HA VAL A 21 4.956 9.981 2.570 1.00 0.00 H new ATOM 0 HB VAL A 21 4.162 9.425 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.341 10.385 -0.930 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.262 11.606 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.598 10.926 0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.189 8.016 -0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.438 8.422 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.999 7.499 0.974 1.00 0.00 H new ATOM 323 N GLN A 22 2.507 11.579 1.095 1.00 0.00 N ATOM 324 CA GLN A 22 1.872 12.879 0.967 1.00 0.00 C ATOM 325 C GLN A 22 1.408 13.381 2.336 1.00 0.00 C ATOM 326 O GLN A 22 1.508 14.570 2.633 1.00 0.00 O ATOM 327 CB GLN A 22 0.706 12.826 -0.021 1.00 0.00 C ATOM 328 CG GLN A 22 0.148 14.225 -0.289 1.00 0.00 C ATOM 329 CD GLN A 22 -0.934 14.187 -1.370 1.00 0.00 C ATOM 330 OE1 GLN A 22 -2.121 14.259 -1.099 1.00 0.00 O ATOM 331 NE2 GLN A 22 -0.458 14.070 -2.607 1.00 0.00 N ATOM 0 H GLN A 22 1.991 10.809 0.670 1.00 0.00 H new ATOM 0 HA GLN A 22 2.606 13.582 0.574 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.039 12.378 -0.957 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.082 12.186 0.376 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.267 14.637 0.631 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.955 14.889 -0.600 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.548 14.015 -2.763 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.100 14.036 -3.399 1.00 0.00 H new TER 340 GLN A 22