USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 13 TYR OH : rot 180:sc= -0.0255 USER MOD Set 1.2: A 17 MET CE :methyl -153:sc= -0.806 (180deg=-0.951) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.322 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0524) USER MOD Single : A 16 GLN : amide:sc= -0.612 X(o=-0.61,f=-0.61) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 6.991 2.225 -1.674 1.00 0.00 N ATOM 32 CA ASP A 3 7.277 2.194 -3.139 1.00 0.00 C ATOM 33 C ASP A 3 8.790 2.049 -3.370 1.00 0.00 C ATOM 34 O ASP A 3 9.459 3.005 -3.707 1.00 0.00 O ATOM 35 CB ASP A 3 6.804 3.506 -3.765 1.00 0.00 C ATOM 36 CG ASP A 3 6.594 3.310 -5.268 1.00 0.00 C ATOM 37 OD1 ASP A 3 7.563 3.416 -6.000 1.00 0.00 O ATOM 38 OD2 ASP A 3 5.467 3.057 -5.660 1.00 0.00 O ATOM 0 HA ASP A 3 6.757 1.350 -3.592 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.875 3.830 -3.297 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.540 4.291 -3.589 1.00 0.00 H new ATOM 43 N GLY A 4 9.347 0.875 -3.185 1.00 0.00 N ATOM 44 CA GLY A 4 10.818 0.723 -3.393 1.00 0.00 C ATOM 45 C GLY A 4 11.546 1.461 -2.272 1.00 0.00 C ATOM 46 O GLY A 4 11.497 1.060 -1.127 1.00 0.00 O ATOM 0 H GLY A 4 8.853 0.028 -2.903 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.093 -0.332 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.107 1.128 -4.363 1.00 0.00 H new ATOM 50 N ILE A 5 12.208 2.544 -2.592 1.00 0.00 N ATOM 51 CA ILE A 5 12.931 3.325 -1.542 1.00 0.00 C ATOM 52 C ILE A 5 12.100 3.356 -0.256 1.00 0.00 C ATOM 53 O ILE A 5 12.631 3.457 0.831 1.00 0.00 O ATOM 54 CB ILE A 5 13.170 4.750 -2.052 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.477 5.686 -0.877 1.00 0.00 C ATOM 56 CG2 ILE A 5 11.921 5.238 -2.779 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.559 7.128 -1.380 1.00 0.00 C ATOM 0 H ILE A 5 12.279 2.922 -3.537 1.00 0.00 H new ATOM 0 HA ILE A 5 13.890 2.854 -1.327 1.00 0.00 H new ATOM 0 HB ILE A 5 14.020 4.750 -2.735 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.701 5.599 -0.117 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.418 5.400 -0.407 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.085 6.252 -3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.709 4.579 -3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.075 5.233 -2.092 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.777 7.793 -0.544 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.351 7.209 -2.125 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.607 7.411 -1.830 1.00 0.00 H new ATOM 69 N PHE A 6 10.804 3.265 -0.366 1.00 0.00 N ATOM 70 CA PHE A 6 9.958 3.281 0.857 1.00 0.00 C ATOM 71 C PHE A 6 9.376 1.884 1.095 1.00 0.00 C ATOM 72 O PHE A 6 8.214 1.637 0.839 1.00 0.00 O ATOM 73 CB PHE A 6 8.819 4.279 0.672 1.00 0.00 C ATOM 74 CG PHE A 6 9.141 5.539 1.431 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.843 5.627 2.794 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.737 6.617 0.770 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.140 6.799 3.499 1.00 0.00 C ATOM 78 CE2 PHE A 6 10.035 7.790 1.473 1.00 0.00 C ATOM 79 CZ PHE A 6 9.736 7.881 2.839 1.00 0.00 C ATOM 0 H PHE A 6 10.297 3.181 -1.247 1.00 0.00 H new ATOM 0 HA PHE A 6 10.564 3.573 1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.682 4.502 -0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.883 3.852 1.031 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.384 4.792 3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.967 6.545 -0.283 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.910 6.869 4.552 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.495 8.624 0.963 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.965 8.785 3.383 1.00 0.00 H new ATOM 89 N THR A 7 10.168 0.968 1.587 1.00 0.00 N ATOM 90 CA THR A 7 9.647 -0.402 1.841 1.00 0.00 C ATOM 91 C THR A 7 10.747 -1.251 2.478 1.00 0.00 C ATOM 92 O THR A 7 11.497 -0.780 3.310 1.00 0.00 O ATOM 93 CB THR A 7 9.187 -1.036 0.525 1.00 0.00 C ATOM 94 OG1 THR A 7 8.607 -2.305 0.791 1.00 0.00 O ATOM 95 CG2 THR A 7 10.378 -1.206 -0.416 1.00 0.00 C ATOM 0 H THR A 7 11.150 1.111 1.823 1.00 0.00 H new ATOM 0 HA THR A 7 8.796 -0.348 2.520 1.00 0.00 H new ATOM 0 HB THR A 7 8.449 -0.387 0.052 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.310 -2.712 -0.050 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.042 -1.658 -1.350 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.820 -0.232 -0.623 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.122 -1.850 0.052 1.00 0.00 H new ATOM 103 N ASP A 8 10.850 -2.500 2.112 1.00 0.00 N ATOM 104 CA ASP A 8 11.902 -3.354 2.723 1.00 0.00 C ATOM 105 C ASP A 8 13.101 -3.466 1.782 1.00 0.00 C ATOM 106 O ASP A 8 14.203 -3.096 2.135 1.00 0.00 O ATOM 107 CB ASP A 8 11.334 -4.746 2.997 1.00 0.00 C ATOM 108 CG ASP A 8 12.391 -5.601 3.699 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.852 -5.191 4.752 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.722 -6.650 3.172 1.00 0.00 O ATOM 0 H ASP A 8 10.256 -2.961 1.423 1.00 0.00 H new ATOM 0 HA ASP A 8 12.228 -2.901 3.659 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.442 -4.670 3.618 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.032 -5.218 2.062 1.00 0.00 H new ATOM 115 N SER A 9 12.899 -3.981 0.595 1.00 0.00 N ATOM 116 CA SER A 9 14.037 -4.122 -0.365 1.00 0.00 C ATOM 117 C SER A 9 14.967 -2.909 -0.253 1.00 0.00 C ATOM 118 O SER A 9 16.114 -3.026 0.123 1.00 0.00 O ATOM 119 CB SER A 9 13.508 -4.208 -1.791 1.00 0.00 C ATOM 120 OG SER A 9 12.253 -3.546 -1.872 1.00 0.00 O ATOM 0 H SER A 9 11.997 -4.309 0.250 1.00 0.00 H new ATOM 0 HA SER A 9 14.587 -5.031 -0.123 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.217 -3.751 -2.481 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.401 -5.251 -2.088 1.00 0.00 H new ATOM 0 HG SER A 9 11.913 -3.600 -2.790 1.00 0.00 H new ATOM 126 N TYR A 10 14.481 -1.741 -0.573 1.00 0.00 N ATOM 127 CA TYR A 10 15.339 -0.530 -0.478 1.00 0.00 C ATOM 128 C TYR A 10 16.108 -0.562 0.847 1.00 0.00 C ATOM 129 O TYR A 10 17.313 -0.412 0.885 1.00 0.00 O ATOM 130 CB TYR A 10 14.447 0.722 -0.576 1.00 0.00 C ATOM 131 CG TYR A 10 14.467 1.528 0.711 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.544 1.246 1.726 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.410 2.549 0.887 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.562 1.984 2.915 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.426 3.288 2.077 1.00 0.00 C ATOM 136 CZ TYR A 10 14.503 3.005 3.090 1.00 0.00 C ATOM 137 OH TYR A 10 14.520 3.734 4.262 1.00 0.00 O ATOM 0 H TYR A 10 13.528 -1.575 -0.896 1.00 0.00 H new ATOM 0 HA TYR A 10 16.062 -0.505 -1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.786 1.347 -1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.424 0.423 -0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.818 0.458 1.591 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.124 2.766 0.106 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.850 1.766 3.697 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.151 4.077 2.213 1.00 0.00 H new ATOM 0 HH TYR A 10 15.235 4.403 4.221 1.00 0.00 H new ATOM 147 N SER A 11 15.414 -0.758 1.932 1.00 0.00 N ATOM 148 CA SER A 11 16.094 -0.801 3.251 1.00 0.00 C ATOM 149 C SER A 11 17.294 -1.744 3.153 1.00 0.00 C ATOM 150 O SER A 11 18.404 -1.391 3.499 1.00 0.00 O ATOM 151 CB SER A 11 15.105 -1.302 4.301 1.00 0.00 C ATOM 152 OG SER A 11 15.757 -1.385 5.562 1.00 0.00 O ATOM 0 H SER A 11 14.403 -0.890 1.960 1.00 0.00 H new ATOM 0 HA SER A 11 16.442 0.191 3.538 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.252 -0.627 4.364 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.718 -2.280 4.014 1.00 0.00 H new ATOM 0 HG SER A 11 15.123 -1.705 6.238 1.00 0.00 H new ATOM 158 N ARG A 12 17.082 -2.933 2.662 1.00 0.00 N ATOM 159 CA ARG A 12 18.212 -3.893 2.515 1.00 0.00 C ATOM 160 C ARG A 12 19.072 -3.454 1.329 1.00 0.00 C ATOM 161 O ARG A 12 20.233 -3.797 1.223 1.00 0.00 O ATOM 162 CB ARG A 12 17.660 -5.304 2.264 1.00 0.00 C ATOM 163 CG ARG A 12 17.142 -5.433 0.829 1.00 0.00 C ATOM 164 CD ARG A 12 17.040 -6.914 0.457 1.00 0.00 C ATOM 165 NE ARG A 12 16.456 -7.673 1.598 1.00 0.00 N ATOM 166 CZ ARG A 12 17.007 -8.789 1.990 1.00 0.00 C ATOM 167 NH1 ARG A 12 18.293 -8.840 2.207 1.00 0.00 N ATOM 168 NH2 ARG A 12 16.273 -9.854 2.165 1.00 0.00 N ATOM 0 H ARG A 12 16.174 -3.282 2.356 1.00 0.00 H new ATOM 0 HA ARG A 12 18.813 -3.907 3.424 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.441 -6.043 2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.855 -5.516 2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.166 -4.956 0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.813 -4.919 0.141 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.419 -7.035 -0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 12 18.027 -7.307 0.212 1.00 0.00 H new ATOM 0 HE ARG A 12 15.625 -7.320 2.073 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.867 -8.008 2.070 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.724 -9.712 2.513 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.268 -9.814 1.995 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.704 -10.726 2.471 1.00 0.00 H new ATOM 182 N TYR A 13 18.497 -2.699 0.434 1.00 0.00 N ATOM 183 CA TYR A 13 19.250 -2.227 -0.759 1.00 0.00 C ATOM 184 C TYR A 13 19.926 -0.886 -0.431 1.00 0.00 C ATOM 185 O TYR A 13 20.605 -0.307 -1.255 1.00 0.00 O ATOM 186 CB TYR A 13 18.257 -2.093 -1.936 1.00 0.00 C ATOM 187 CG TYR A 13 18.415 -0.770 -2.658 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.038 0.424 -2.029 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.932 -0.742 -3.957 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.181 1.643 -2.698 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.076 0.478 -4.627 1.00 0.00 C ATOM 192 CZ TYR A 13 18.701 1.671 -3.998 1.00 0.00 C ATOM 193 OH TYR A 13 18.843 2.874 -4.659 1.00 0.00 O ATOM 0 H TYR A 13 17.527 -2.386 0.480 1.00 0.00 H new ATOM 0 HA TYR A 13 20.031 -2.934 -1.039 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.414 -2.911 -2.639 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.237 -2.184 -1.563 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.637 0.402 -1.027 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.220 -1.662 -4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.891 2.563 -2.212 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.477 0.499 -5.630 1.00 0.00 H new ATOM 0 HH TYR A 13 19.219 2.715 -5.550 1.00 0.00 H new ATOM 203 N ARG A 14 19.742 -0.392 0.763 1.00 0.00 N ATOM 204 CA ARG A 14 20.372 0.907 1.136 1.00 0.00 C ATOM 205 C ARG A 14 21.713 0.648 1.828 1.00 0.00 C ATOM 206 O ARG A 14 22.763 0.943 1.292 1.00 0.00 O ATOM 207 CB ARG A 14 19.447 1.671 2.086 1.00 0.00 C ATOM 208 CG ARG A 14 19.689 3.174 1.936 1.00 0.00 C ATOM 209 CD ARG A 14 19.340 3.881 3.246 1.00 0.00 C ATOM 210 NE ARG A 14 20.594 4.259 3.957 1.00 0.00 N ATOM 211 CZ ARG A 14 20.551 5.106 4.949 1.00 0.00 C ATOM 212 NH1 ARG A 14 19.448 5.260 5.628 1.00 0.00 N ATOM 213 NH2 ARG A 14 21.612 5.798 5.262 1.00 0.00 N ATOM 0 H ARG A 14 19.184 -0.831 1.495 1.00 0.00 H new ATOM 0 HA ARG A 14 20.537 1.499 0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.406 1.436 1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.631 1.363 3.115 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.731 3.361 1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.081 3.571 1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.742 4.770 3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.736 3.227 3.875 1.00 0.00 H new ATOM 0 HE ARG A 14 21.485 3.856 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.619 4.718 5.384 1.00 0.00 H new ATOM 0 HH12 ARG A 14 19.415 5.922 6.403 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.475 5.677 4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.579 6.460 6.037 1.00 0.00 H new ATOM 227 N LYS A 15 21.687 0.100 3.014 1.00 0.00 N ATOM 228 CA LYS A 15 22.959 -0.177 3.741 1.00 0.00 C ATOM 229 C LYS A 15 23.994 -0.746 2.767 1.00 0.00 C ATOM 230 O LYS A 15 25.126 -0.306 2.723 1.00 0.00 O ATOM 231 CB LYS A 15 22.697 -1.192 4.856 1.00 0.00 C ATOM 232 CG LYS A 15 22.067 -0.482 6.055 1.00 0.00 C ATOM 233 CD LYS A 15 20.545 -0.472 5.902 1.00 0.00 C ATOM 234 CE LYS A 15 19.891 -0.490 7.285 1.00 0.00 C ATOM 235 NZ LYS A 15 19.931 -1.875 7.835 1.00 0.00 N ATOM 0 H LYS A 15 20.838 -0.168 3.511 1.00 0.00 H new ATOM 0 HA LYS A 15 23.339 0.749 4.172 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.034 -1.980 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.630 -1.671 5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.347 -0.988 6.979 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.443 0.539 6.125 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.230 0.414 5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.222 -1.338 5.324 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.412 0.194 7.955 1.00 0.00 H new ATOM 0 HE3 LYS A 15 18.860 -0.144 7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.095 -2.035 8.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.933 -2.560 7.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.793 -1.998 8.405 1.00 0.00 H new ATOM 249 N GLN A 16 23.615 -1.720 1.986 1.00 0.00 N ATOM 250 CA GLN A 16 24.581 -2.314 1.016 1.00 0.00 C ATOM 251 C GLN A 16 25.351 -1.191 0.317 1.00 0.00 C ATOM 252 O GLN A 16 26.527 -1.312 0.039 1.00 0.00 O ATOM 253 CB GLN A 16 23.824 -3.138 -0.031 1.00 0.00 C ATOM 254 CG GLN A 16 23.292 -4.424 0.607 1.00 0.00 C ATOM 255 CD GLN A 16 24.416 -5.116 1.382 1.00 0.00 C ATOM 256 OE1 GLN A 16 24.369 -5.206 2.592 1.00 0.00 O ATOM 257 NE2 GLN A 16 25.431 -5.612 0.730 1.00 0.00 N ATOM 0 H GLN A 16 22.681 -2.130 1.977 1.00 0.00 H new ATOM 0 HA GLN A 16 25.277 -2.961 1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.998 -2.555 -0.439 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.485 -3.380 -0.863 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.463 -4.194 1.277 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.904 -5.090 -0.163 1.00 0.00 H new ATOM 0 HE21 GLN A 16 25.470 -5.536 -0.286 1.00 0.00 H new ATOM 0 HE22 GLN A 16 26.185 -6.076 1.237 1.00 0.00 H new ATOM 266 N MET A 17 24.692 -0.102 0.029 1.00 0.00 N ATOM 267 CA MET A 17 25.377 1.033 -0.655 1.00 0.00 C ATOM 268 C MET A 17 26.770 1.242 -0.058 1.00 0.00 C ATOM 269 O MET A 17 27.772 0.975 -0.692 1.00 0.00 O ATOM 270 CB MET A 17 24.550 2.308 -0.475 1.00 0.00 C ATOM 271 CG MET A 17 23.221 2.163 -1.218 1.00 0.00 C ATOM 272 SD MET A 17 22.903 3.660 -2.184 1.00 0.00 S ATOM 273 CE MET A 17 21.383 3.095 -2.987 1.00 0.00 C ATOM 0 H MET A 17 23.706 0.052 0.238 1.00 0.00 H new ATOM 0 HA MET A 17 25.475 0.804 -1.716 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.369 2.490 0.584 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.100 3.168 -0.857 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.252 1.294 -1.875 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.411 1.997 -0.508 1.00 0.00 H new ATOM 0 HE1 MET A 17 21.264 3.607 -3.942 1.00 0.00 H new ATOM 0 HE2 MET A 17 21.439 2.020 -3.156 1.00 0.00 H new ATOM 0 HE3 MET A 17 20.529 3.318 -2.347 1.00 0.00 H new ATOM 283 N ALA A 18 26.841 1.727 1.152 1.00 0.00 N ATOM 284 CA ALA A 18 28.168 1.964 1.791 1.00 0.00 C ATOM 285 C ALA A 18 29.115 0.810 1.471 1.00 0.00 C ATOM 286 O ALA A 18 30.203 1.009 0.970 1.00 0.00 O ATOM 287 CB ALA A 18 27.989 2.073 3.305 1.00 0.00 C ATOM 0 H ALA A 18 26.035 1.970 1.728 1.00 0.00 H new ATOM 0 HA ALA A 18 28.592 2.890 1.404 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.957 2.246 3.774 1.00 0.00 H new ATOM 0 HB2 ALA A 18 27.321 2.904 3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 18 27.560 1.147 3.688 1.00 0.00 H new ATOM 293 N VAL A 19 28.714 -0.391 1.764 1.00 0.00 N ATOM 294 CA VAL A 19 29.594 -1.565 1.479 1.00 0.00 C ATOM 295 C VAL A 19 30.255 -1.398 0.098 1.00 0.00 C ATOM 296 O VAL A 19 31.462 -1.456 -0.028 1.00 0.00 O ATOM 297 CB VAL A 19 28.756 -2.855 1.512 1.00 0.00 C ATOM 298 CG1 VAL A 19 29.428 -3.948 0.674 1.00 0.00 C ATOM 299 CG2 VAL A 19 28.636 -3.345 2.959 1.00 0.00 C ATOM 0 H VAL A 19 27.815 -0.616 2.189 1.00 0.00 H new ATOM 0 HA VAL A 19 30.374 -1.627 2.238 1.00 0.00 H new ATOM 0 HB VAL A 19 27.769 -2.643 1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.824 -4.855 0.707 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.520 -3.610 -0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 19 30.419 -4.158 1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 19 28.043 -4.259 2.986 1.00 0.00 H new ATOM 0 HG22 VAL A 19 29.630 -3.546 3.359 1.00 0.00 H new ATOM 0 HG23 VAL A 19 28.150 -2.579 3.563 1.00 0.00 H new ATOM 309 N LYS A 20 29.478 -1.202 -0.937 1.00 0.00 N ATOM 310 CA LYS A 20 30.072 -1.047 -2.298 1.00 0.00 C ATOM 311 C LYS A 20 30.863 0.260 -2.382 1.00 0.00 C ATOM 312 O LYS A 20 31.527 0.532 -3.363 1.00 0.00 O ATOM 313 CB LYS A 20 28.954 -1.032 -3.344 1.00 0.00 C ATOM 314 CG LYS A 20 28.067 -2.265 -3.163 1.00 0.00 C ATOM 315 CD LYS A 20 26.979 -2.273 -4.239 1.00 0.00 C ATOM 316 CE LYS A 20 25.820 -1.376 -3.801 1.00 0.00 C ATOM 317 NZ LYS A 20 25.196 -0.750 -5.001 1.00 0.00 N ATOM 0 H LYS A 20 28.460 -1.143 -0.898 1.00 0.00 H new ATOM 0 HA LYS A 20 30.744 -1.883 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.359 -0.125 -3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.380 -1.022 -4.347 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.668 -3.172 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.613 -2.258 -2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.387 -1.921 -5.186 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.623 -3.290 -4.404 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.079 -1.961 -3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.180 -0.604 -3.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.408 -0.140 -4.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.906 -0.179 -5.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.839 -1.494 -5.634 1.00 0.00 H new