USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 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 USER MOD Set 1.2: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0.00112 USER MOD Set 2.2: A 15 LYS NZ :NH3+ -159:sc= 0.00137 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.259 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00169 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -6.97! C(o=-7!,f=-8.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc=-0.00546 (180deg=-0.00546) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 7.318 2.538 -3.041 1.00 0.00 N ATOM 32 CA ASP A 3 7.773 2.336 -4.447 1.00 0.00 C ATOM 33 C ASP A 3 9.294 2.132 -4.476 1.00 0.00 C ATOM 34 O ASP A 3 10.030 3.014 -4.873 1.00 0.00 O ATOM 35 CB ASP A 3 7.422 3.578 -5.262 1.00 0.00 C ATOM 36 CG ASP A 3 7.437 3.235 -6.752 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.541 2.528 -7.186 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.343 3.683 -7.435 1.00 0.00 O ATOM 0 HA ASP A 3 7.282 1.458 -4.866 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.438 3.948 -4.974 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.136 4.375 -5.055 1.00 0.00 H new ATOM 43 N GLY A 4 9.784 0.991 -4.056 1.00 0.00 N ATOM 44 CA GLY A 4 11.261 0.781 -4.068 1.00 0.00 C ATOM 45 C GLY A 4 11.881 1.603 -2.941 1.00 0.00 C ATOM 46 O GLY A 4 11.691 1.308 -1.779 1.00 0.00 O ATOM 0 H GLY A 4 9.231 0.207 -3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.494 -0.276 -3.937 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.678 1.082 -5.029 1.00 0.00 H new ATOM 50 N ILE A 5 12.608 2.638 -3.278 1.00 0.00 N ATOM 51 CA ILE A 5 13.238 3.495 -2.227 1.00 0.00 C ATOM 52 C ILE A 5 12.278 3.655 -1.043 1.00 0.00 C ATOM 53 O ILE A 5 12.696 3.837 0.082 1.00 0.00 O ATOM 54 CB ILE A 5 13.573 4.865 -2.826 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.773 5.896 -1.708 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.429 5.313 -3.733 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.959 7.285 -2.321 1.00 0.00 C ATOM 0 H ILE A 5 12.793 2.928 -4.238 1.00 0.00 H new ATOM 0 HA ILE A 5 14.155 3.025 -1.872 1.00 0.00 H new ATOM 0 HB ILE A 5 14.494 4.786 -3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.912 5.894 -1.039 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.644 5.632 -1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.664 6.288 -4.161 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.295 4.587 -4.535 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.510 5.384 -3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.101 8.017 -1.526 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.833 7.281 -2.972 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.075 7.547 -2.902 1.00 0.00 H new ATOM 69 N PHE A 6 10.999 3.585 -1.283 1.00 0.00 N ATOM 70 CA PHE A 6 10.032 3.725 -0.161 1.00 0.00 C ATOM 71 C PHE A 6 9.377 2.371 0.123 1.00 0.00 C ATOM 72 O PHE A 6 8.242 2.136 -0.238 1.00 0.00 O ATOM 73 CB PHE A 6 8.959 4.741 -0.539 1.00 0.00 C ATOM 74 CG PHE A 6 9.251 6.043 0.159 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.750 6.274 1.444 1.00 0.00 C ATOM 76 CD2 PHE A 6 10.025 7.017 -0.479 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.022 7.485 2.093 1.00 0.00 C ATOM 78 CE2 PHE A 6 10.298 8.228 0.168 1.00 0.00 C ATOM 79 CZ PHE A 6 9.796 8.462 1.454 1.00 0.00 C ATOM 0 H PHE A 6 10.583 3.438 -2.203 1.00 0.00 H new ATOM 0 HA PHE A 6 10.558 4.066 0.731 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.943 4.888 -1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.974 4.373 -0.253 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.154 5.519 1.935 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.412 6.835 -1.471 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.635 7.665 3.085 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.895 8.981 -0.324 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.006 9.396 1.953 1.00 0.00 H new ATOM 89 N THR A 7 10.078 1.477 0.771 1.00 0.00 N ATOM 90 CA THR A 7 9.484 0.148 1.075 1.00 0.00 C ATOM 91 C THR A 7 10.484 -0.680 1.883 1.00 0.00 C ATOM 92 O THR A 7 11.162 -0.168 2.751 1.00 0.00 O ATOM 93 CB THR A 7 9.131 -0.574 -0.228 1.00 0.00 C ATOM 94 OG1 THR A 7 8.485 -1.802 0.075 1.00 0.00 O ATOM 95 CG2 THR A 7 10.401 -0.850 -1.031 1.00 0.00 C ATOM 0 H THR A 7 11.034 1.612 1.101 1.00 0.00 H new ATOM 0 HA THR A 7 8.573 0.280 1.659 1.00 0.00 H new ATOM 0 HB THR A 7 8.465 0.055 -0.819 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.256 -2.265 -0.758 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.142 -1.364 -1.957 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.895 0.093 -1.266 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.073 -1.476 -0.445 1.00 0.00 H new ATOM 103 N ASP A 8 10.581 -1.954 1.620 1.00 0.00 N ATOM 104 CA ASP A 8 11.536 -2.789 2.397 1.00 0.00 C ATOM 105 C ASP A 8 12.815 -3.014 1.589 1.00 0.00 C ATOM 106 O ASP A 8 13.891 -2.648 2.017 1.00 0.00 O ATOM 107 CB ASP A 8 10.891 -4.136 2.719 1.00 0.00 C ATOM 108 CG ASP A 8 11.949 -5.089 3.278 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.764 -4.641 4.067 1.00 0.00 O ATOM 110 OD2 ASP A 8 11.926 -6.251 2.907 1.00 0.00 O ATOM 0 H ASP A 8 10.045 -2.448 0.907 1.00 0.00 H new ATOM 0 HA ASP A 8 11.787 -2.273 3.324 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.088 -4.002 3.444 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.443 -4.560 1.821 1.00 0.00 H new ATOM 115 N SER A 9 12.707 -3.622 0.435 1.00 0.00 N ATOM 116 CA SER A 9 13.924 -3.878 -0.395 1.00 0.00 C ATOM 117 C SER A 9 14.887 -2.690 -0.290 1.00 0.00 C ATOM 118 O SER A 9 15.989 -2.815 0.201 1.00 0.00 O ATOM 119 CB SER A 9 13.528 -4.067 -1.854 1.00 0.00 C ATOM 120 OG SER A 9 12.331 -3.347 -2.118 1.00 0.00 O ATOM 0 H SER A 9 11.830 -3.952 0.032 1.00 0.00 H new ATOM 0 HA SER A 9 14.413 -4.780 -0.028 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.327 -3.716 -2.507 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.383 -5.126 -2.068 1.00 0.00 H new ATOM 0 HG SER A 9 12.077 -3.467 -3.057 1.00 0.00 H new ATOM 126 N TYR A 10 14.482 -1.537 -0.746 1.00 0.00 N ATOM 127 CA TYR A 10 15.377 -0.351 -0.663 1.00 0.00 C ATOM 128 C TYR A 10 16.024 -0.304 0.725 1.00 0.00 C ATOM 129 O TYR A 10 17.227 -0.206 0.861 1.00 0.00 O ATOM 130 CB TYR A 10 14.547 0.918 -0.935 1.00 0.00 C ATOM 131 CG TYR A 10 14.489 1.823 0.283 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.470 2.803 0.477 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.454 1.675 1.215 1.00 0.00 C ATOM 134 CE1 TYR A 10 15.415 3.634 1.602 1.00 0.00 C ATOM 135 CE2 TYR A 10 13.400 2.506 2.340 1.00 0.00 C ATOM 136 CZ TYR A 10 14.380 3.486 2.533 1.00 0.00 C ATOM 137 OH TYR A 10 14.327 4.306 3.642 1.00 0.00 O ATOM 0 H TYR A 10 13.571 -1.366 -1.172 1.00 0.00 H new ATOM 0 HA TYR A 10 16.171 -0.414 -1.408 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.980 1.463 -1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.536 0.636 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.269 2.918 -0.241 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.697 0.919 1.066 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.172 4.390 1.752 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.602 2.391 3.059 1.00 0.00 H new ATOM 0 HH TYR A 10 13.546 4.072 4.185 1.00 0.00 H new ATOM 147 N SER A 11 15.228 -0.373 1.753 1.00 0.00 N ATOM 148 CA SER A 11 15.786 -0.333 3.128 1.00 0.00 C ATOM 149 C SER A 11 16.944 -1.329 3.219 1.00 0.00 C ATOM 150 O SER A 11 18.033 -0.994 3.642 1.00 0.00 O ATOM 151 CB SER A 11 14.684 -0.701 4.119 1.00 0.00 C ATOM 152 OG SER A 11 15.218 -0.715 5.436 1.00 0.00 O ATOM 0 H SER A 11 14.213 -0.456 1.699 1.00 0.00 H new ATOM 0 HA SER A 11 16.156 0.665 3.365 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.867 0.017 4.054 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.270 -1.679 3.872 1.00 0.00 H new ATOM 0 HG SER A 11 14.511 -0.950 6.073 1.00 0.00 H new ATOM 158 N ARG A 12 16.722 -2.545 2.804 1.00 0.00 N ATOM 159 CA ARG A 12 17.814 -3.558 2.842 1.00 0.00 C ATOM 160 C ARG A 12 18.796 -3.262 1.707 1.00 0.00 C ATOM 161 O ARG A 12 19.944 -3.659 1.738 1.00 0.00 O ATOM 162 CB ARG A 12 17.220 -4.964 2.665 1.00 0.00 C ATOM 163 CG ARG A 12 16.844 -5.211 1.200 1.00 0.00 C ATOM 164 CD ARG A 12 16.676 -6.713 0.966 1.00 0.00 C ATOM 165 NE ARG A 12 17.702 -7.182 -0.007 1.00 0.00 N ATOM 166 CZ ARG A 12 17.336 -7.811 -1.091 1.00 0.00 C ATOM 167 NH1 ARG A 12 16.274 -7.423 -1.743 1.00 0.00 N ATOM 168 NH2 ARG A 12 18.031 -8.827 -1.522 1.00 0.00 N ATOM 0 H ARG A 12 15.831 -2.882 2.440 1.00 0.00 H new ATOM 0 HA ARG A 12 18.332 -3.513 3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.941 -5.713 2.992 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.338 -5.074 3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.919 -4.688 0.957 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.617 -4.813 0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.779 -7.252 1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.676 -6.923 0.586 1.00 0.00 H new ATOM 0 HE ARG A 12 18.691 -7.012 0.174 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.730 -6.629 -1.406 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.988 -7.914 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.861 -9.130 -1.012 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.745 -9.318 -2.369 1.00 0.00 H new ATOM 182 N TYR A 13 18.337 -2.570 0.700 1.00 0.00 N ATOM 183 CA TYR A 13 19.214 -2.239 -0.455 1.00 0.00 C ATOM 184 C TYR A 13 19.936 -0.912 -0.179 1.00 0.00 C ATOM 185 O TYR A 13 20.742 -0.459 -0.967 1.00 0.00 O ATOM 186 CB TYR A 13 18.333 -2.157 -1.724 1.00 0.00 C ATOM 187 CG TYR A 13 18.620 -0.906 -2.529 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.255 0.351 -2.029 1.00 0.00 C ATOM 189 CD2 TYR A 13 19.247 -1.007 -3.774 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.519 1.504 -2.775 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.512 0.146 -4.521 1.00 0.00 C ATOM 192 CZ TYR A 13 19.148 1.403 -4.021 1.00 0.00 C ATOM 193 OH TYR A 13 19.409 2.541 -4.757 1.00 0.00 O ATOM 0 H TYR A 13 17.383 -2.217 0.629 1.00 0.00 H new ATOM 0 HA TYR A 13 19.974 -3.006 -0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.507 -3.036 -2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.281 -2.172 -1.438 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.770 0.429 -1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.527 -1.976 -4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 13 18.237 2.473 -2.389 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.997 0.067 -5.483 1.00 0.00 H new ATOM 0 HH TYR A 13 19.850 2.294 -5.596 1.00 0.00 H new ATOM 203 N ARG A 14 19.656 -0.291 0.935 1.00 0.00 N ATOM 204 CA ARG A 14 20.331 0.997 1.257 1.00 0.00 C ATOM 205 C ARG A 14 21.582 0.712 2.089 1.00 0.00 C ATOM 206 O ARG A 14 22.694 0.845 1.618 1.00 0.00 O ATOM 207 CB ARG A 14 19.378 1.893 2.052 1.00 0.00 C ATOM 208 CG ARG A 14 19.750 3.360 1.826 1.00 0.00 C ATOM 209 CD ARG A 14 19.463 4.162 3.096 1.00 0.00 C ATOM 210 NE ARG A 14 20.078 5.514 2.979 1.00 0.00 N ATOM 211 CZ ARG A 14 19.690 6.328 2.035 1.00 0.00 C ATOM 212 NH1 ARG A 14 18.475 6.249 1.565 1.00 0.00 N ATOM 213 NH2 ARG A 14 20.516 7.219 1.561 1.00 0.00 N ATOM 0 H ARG A 14 18.990 -0.620 1.634 1.00 0.00 H new ATOM 0 HA ARG A 14 20.612 1.504 0.334 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.349 1.715 1.740 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.435 1.652 3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.804 3.442 1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.180 3.766 0.990 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.387 4.252 3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.865 3.642 3.966 1.00 0.00 H new ATOM 0 HE ARG A 14 20.802 5.804 3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.829 5.552 1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.171 6.885 0.827 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.466 7.280 1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.212 7.855 0.823 1.00 0.00 H new ATOM 227 N LYS A 15 21.408 0.319 3.322 1.00 0.00 N ATOM 228 CA LYS A 15 22.587 0.021 4.186 1.00 0.00 C ATOM 229 C LYS A 15 23.634 -0.756 3.382 1.00 0.00 C ATOM 230 O LYS A 15 24.822 -0.546 3.531 1.00 0.00 O ATOM 231 CB LYS A 15 22.141 -0.819 5.384 1.00 0.00 C ATOM 232 CG LYS A 15 21.388 0.067 6.378 1.00 0.00 C ATOM 233 CD LYS A 15 19.895 0.054 6.044 1.00 0.00 C ATOM 234 CE LYS A 15 19.085 0.336 7.310 1.00 0.00 C ATOM 235 NZ LYS A 15 17.703 -0.196 7.145 1.00 0.00 N ATOM 0 H LYS A 15 20.500 0.191 3.769 1.00 0.00 H new ATOM 0 HA LYS A 15 23.022 0.957 4.537 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.500 -1.635 5.051 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.007 -1.271 5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.547 -0.292 7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.772 1.086 6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.675 0.804 5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.613 -0.913 5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.564 -0.128 8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.053 1.408 7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.065 0.283 7.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.379 -0.025 6.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 17.699 -1.218 7.336 1.00 0.00 H new ATOM 249 N GLN A 16 23.206 -1.654 2.532 1.00 0.00 N ATOM 250 CA GLN A 16 24.182 -2.442 1.722 1.00 0.00 C ATOM 251 C GLN A 16 25.278 -1.510 1.201 1.00 0.00 C ATOM 252 O GLN A 16 26.454 -1.795 1.313 1.00 0.00 O ATOM 253 CB GLN A 16 23.468 -3.095 0.532 1.00 0.00 C ATOM 254 CG GLN A 16 22.642 -4.291 1.014 1.00 0.00 C ATOM 255 CD GLN A 16 21.586 -4.638 -0.037 1.00 0.00 C ATOM 256 OE1 GLN A 16 21.633 -4.147 -1.147 1.00 0.00 O ATOM 257 NE2 GLN A 16 20.629 -5.472 0.267 1.00 0.00 N ATOM 0 H GLN A 16 22.224 -1.875 2.364 1.00 0.00 H new ATOM 0 HA GLN A 16 24.622 -3.218 2.348 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.820 -2.368 0.042 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.199 -3.421 -0.208 1.00 0.00 H new ATOM 0 HG2 GLN A 16 23.292 -5.148 1.189 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.162 -4.056 1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 16 20.589 -5.885 1.199 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.921 -5.711 -0.427 1.00 0.00 H new ATOM 266 N MET A 17 24.901 -0.399 0.632 1.00 0.00 N ATOM 267 CA MET A 17 25.920 0.552 0.103 1.00 0.00 C ATOM 268 C MET A 17 27.054 0.704 1.116 1.00 0.00 C ATOM 269 O MET A 17 28.139 0.192 0.925 1.00 0.00 O ATOM 270 CB MET A 17 25.268 1.914 -0.148 1.00 0.00 C ATOM 271 CG MET A 17 23.990 1.725 -0.967 1.00 0.00 C ATOM 272 SD MET A 17 23.813 3.097 -2.134 1.00 0.00 S ATOM 273 CE MET A 17 22.294 2.523 -2.931 1.00 0.00 C ATOM 0 H MET A 17 23.931 -0.108 0.510 1.00 0.00 H new ATOM 0 HA MET A 17 26.323 0.167 -0.834 1.00 0.00 H new ATOM 0 HB2 MET A 17 25.036 2.398 0.801 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.960 2.568 -0.679 1.00 0.00 H new ATOM 0 HG2 MET A 17 24.027 0.778 -1.505 1.00 0.00 H new ATOM 0 HG3 MET A 17 23.125 1.682 -0.306 1.00 0.00 H new ATOM 0 HE1 MET A 17 21.996 3.234 -3.702 1.00 0.00 H new ATOM 0 HE2 MET A 17 22.468 1.547 -3.385 1.00 0.00 H new ATOM 0 HE3 MET A 17 21.501 2.441 -2.187 1.00 0.00 H new ATOM 283 N ALA A 18 26.814 1.403 2.191 1.00 0.00 N ATOM 284 CA ALA A 18 27.882 1.585 3.214 1.00 0.00 C ATOM 285 C ALA A 18 28.598 0.257 3.441 1.00 0.00 C ATOM 286 O ALA A 18 29.798 0.155 3.282 1.00 0.00 O ATOM 287 CB ALA A 18 27.257 2.061 4.526 1.00 0.00 C ATOM 0 H ALA A 18 25.925 1.856 2.405 1.00 0.00 H new ATOM 0 HA ALA A 18 28.598 2.329 2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.038 2.194 5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.746 3.010 4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.540 1.319 4.878 1.00 0.00 H new ATOM 293 N VAL A 19 27.867 -0.758 3.811 1.00 0.00 N ATOM 294 CA VAL A 19 28.494 -2.095 4.050 1.00 0.00 C ATOM 295 C VAL A 19 29.580 -2.348 2.991 1.00 0.00 C ATOM 296 O VAL A 19 30.715 -2.636 3.314 1.00 0.00 O ATOM 297 CB VAL A 19 27.414 -3.190 3.971 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.047 -4.538 3.610 1.00 0.00 C ATOM 299 CG2 VAL A 19 26.718 -3.319 5.330 1.00 0.00 C ATOM 0 H VAL A 19 26.859 -0.722 3.959 1.00 0.00 H new ATOM 0 HA VAL A 19 28.950 -2.115 5.040 1.00 0.00 H new ATOM 0 HB VAL A 19 26.692 -2.913 3.203 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.271 -5.302 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.544 -4.459 2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 19 28.776 -4.813 4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 19 25.953 -4.094 5.275 1.00 0.00 H new ATOM 0 HG22 VAL A 19 27.452 -3.586 6.091 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.253 -2.369 5.592 1.00 0.00 H new ATOM 309 N LYS A 20 29.243 -2.243 1.732 1.00 0.00 N ATOM 310 CA LYS A 20 30.259 -2.477 0.668 1.00 0.00 C ATOM 311 C LYS A 20 31.077 -1.201 0.454 1.00 0.00 C ATOM 312 O LYS A 20 31.276 -0.760 -0.660 1.00 0.00 O ATOM 313 CB LYS A 20 29.555 -2.855 -0.636 1.00 0.00 C ATOM 314 CG LYS A 20 28.450 -3.872 -0.344 1.00 0.00 C ATOM 315 CD LYS A 20 27.631 -4.116 -1.613 1.00 0.00 C ATOM 316 CE LYS A 20 26.567 -3.025 -1.752 1.00 0.00 C ATOM 317 NZ LYS A 20 25.448 -3.528 -2.598 1.00 0.00 N ATOM 0 H LYS A 20 28.309 -2.006 1.397 1.00 0.00 H new ATOM 0 HA LYS A 20 30.922 -3.287 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.131 -1.966 -1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.273 -3.275 -1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.886 -4.808 0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.804 -3.504 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.284 -4.115 -2.486 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.158 -5.097 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.194 -2.739 -0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.003 -2.132 -2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.724 -2.787 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.811 -3.780 -3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.027 -4.368 -2.153 1.00 0.00 H new