USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 11 HIS : no HD1:sc= -0.369 K(o=-1.2,f=-12!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -123:sc= -0.823! (180deg=0) USER MOD Single : A 15 THR OG1 : rot -40:sc= 0.995 USER MOD Single : A 17 HIS :FLIP no HE2:sc= -0.138 F(o=-0.65,f=-0.14) USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.994 USER MOD ----------------------------------------------------------------- ATOM 96 N PHE A 6 -8.002 4.099 12.886 1.00 0.00 N ATOM 97 CA PHE A 6 -6.865 5.026 12.914 1.00 0.00 C ATOM 98 C PHE A 6 -5.950 4.740 14.115 1.00 0.00 C ATOM 99 O PHE A 6 -4.726 4.777 14.001 1.00 0.00 O ATOM 100 CB PHE A 6 -7.374 6.476 12.967 1.00 0.00 C ATOM 101 CG PHE A 6 -6.217 7.426 12.742 1.00 0.00 C ATOM 102 CD1 PHE A 6 -5.709 7.599 11.475 1.00 0.00 C ATOM 103 CD2 PHE A 6 -5.666 8.107 13.801 1.00 0.00 C ATOM 104 CE1 PHE A 6 -4.652 8.453 11.269 1.00 0.00 C ATOM 105 CE2 PHE A 6 -4.609 8.963 13.595 1.00 0.00 C ATOM 106 CZ PHE A 6 -4.102 9.135 12.329 1.00 0.00 C ATOM 0 HA PHE A 6 -6.282 4.883 12.004 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.139 6.632 12.207 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.839 6.674 13.933 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.141 7.064 10.642 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.063 7.970 14.796 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.253 8.588 10.274 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.178 9.499 14.427 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.271 9.806 12.167 1.00 0.00 H new ATOM 116 N ARG A 7 -6.568 4.462 15.265 1.00 0.00 N ATOM 117 CA ARG A 7 -5.825 4.176 16.500 1.00 0.00 C ATOM 118 C ARG A 7 -4.955 2.922 16.340 1.00 0.00 C ATOM 119 O ARG A 7 -3.808 2.891 16.787 1.00 0.00 O ATOM 120 CB ARG A 7 -6.798 3.994 17.674 1.00 0.00 C ATOM 121 CG ARG A 7 -6.198 4.608 18.943 1.00 0.00 C ATOM 122 CD ARG A 7 -7.188 5.619 19.529 1.00 0.00 C ATOM 123 NE ARG A 7 -7.382 6.738 18.598 1.00 0.00 N ATOM 124 CZ ARG A 7 -8.515 7.431 18.544 1.00 0.00 C ATOM 125 NH1 ARG A 7 -9.508 7.119 19.331 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.634 8.422 17.702 1.00 0.00 N ATOM 0 H ARG A 7 -7.582 4.428 15.369 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.171 5.023 16.706 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.752 4.469 17.445 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.999 2.934 17.831 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.982 3.827 19.672 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.252 5.099 18.712 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.143 5.131 19.727 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.816 5.991 20.484 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.620 6.993 17.970 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.415 6.344 19.987 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.378 7.650 19.290 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.858 8.664 17.086 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.503 8.954 17.660 1.00 0.00 H new ATOM 140 N GLY A 8 -5.510 1.897 15.689 1.00 0.00 N ATOM 141 CA GLY A 8 -4.785 0.642 15.451 1.00 0.00 C ATOM 142 C GLY A 8 -3.567 0.856 14.551 1.00 0.00 C ATOM 143 O GLY A 8 -2.526 0.236 14.749 1.00 0.00 O ATOM 0 H GLY A 8 -6.459 1.909 15.316 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.464 0.220 16.404 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.455 -0.084 14.991 1.00 0.00 H new ATOM 147 N ILE A 9 -3.698 1.773 13.592 1.00 0.00 N ATOM 148 CA ILE A 9 -2.591 2.099 12.681 1.00 0.00 C ATOM 149 C ILE A 9 -1.432 2.736 13.456 1.00 0.00 C ATOM 150 O ILE A 9 -0.268 2.381 13.256 1.00 0.00 O ATOM 151 CB ILE A 9 -3.076 3.044 11.570 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.037 2.288 10.643 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.879 3.549 10.753 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.777 3.281 9.741 1.00 0.00 C ATOM 0 H ILE A 9 -4.553 2.303 13.423 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.235 1.177 12.222 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.588 3.894 12.022 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.483 1.573 10.035 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.753 1.716 11.234 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.231 4.218 9.968 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.193 4.087 11.407 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.362 2.701 10.303 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.458 2.739 9.085 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.345 3.979 10.357 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.055 3.833 9.139 1.00 0.00 H new ATOM 166 N VAL A 10 -1.769 3.666 14.348 1.00 0.00 N ATOM 167 CA VAL A 10 -0.766 4.352 15.169 1.00 0.00 C ATOM 168 C VAL A 10 -0.057 3.375 16.115 1.00 0.00 C ATOM 169 O VAL A 10 1.162 3.432 16.274 1.00 0.00 O ATOM 170 CB VAL A 10 -1.423 5.481 15.978 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.395 6.102 16.928 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.939 6.563 15.023 1.00 0.00 C ATOM 0 H VAL A 10 -2.729 3.964 14.523 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.020 4.777 14.498 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.253 5.071 16.554 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.865 6.902 17.500 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.023 5.338 17.611 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.435 6.508 16.350 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.405 7.363 15.598 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.106 6.967 14.447 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.673 6.129 14.344 1.00 0.00 H new ATOM 182 N HIS A 11 -0.826 2.477 16.732 1.00 0.00 N ATOM 183 CA HIS A 11 -0.259 1.486 17.655 1.00 0.00 C ATOM 184 C HIS A 11 0.657 0.502 16.912 1.00 0.00 C ATOM 185 O HIS A 11 1.740 0.175 17.392 1.00 0.00 O ATOM 186 CB HIS A 11 -1.389 0.720 18.355 1.00 0.00 C ATOM 187 CG HIS A 11 -1.727 1.391 19.659 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.805 1.546 20.683 1.00 0.00 N ATOM 189 CD2 HIS A 11 -2.895 1.946 20.122 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.426 2.171 21.699 1.00 0.00 C ATOM 191 NE2 HIS A 11 -2.702 2.437 21.410 1.00 0.00 N ATOM 0 H HIS A 11 -1.837 2.413 16.612 1.00 0.00 H new ATOM 0 HA HIS A 11 0.338 2.013 18.399 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.270 0.686 17.714 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.085 -0.311 18.534 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.822 1.994 19.570 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.951 2.427 22.634 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.388 2.901 22.005 1.00 0.00 H new ATOM 199 N VAL A 12 0.211 0.037 15.742 1.00 0.00 N ATOM 200 CA VAL A 12 1.005 -0.908 14.942 1.00 0.00 C ATOM 201 C VAL A 12 2.348 -0.285 14.542 1.00 0.00 C ATOM 202 O VAL A 12 3.403 -0.900 14.718 1.00 0.00 O ATOM 203 CB VAL A 12 0.228 -1.311 13.677 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.157 -2.046 12.705 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.929 -2.242 14.051 1.00 0.00 C ATOM 0 H VAL A 12 -0.685 0.294 15.328 1.00 0.00 H new ATOM 0 HA VAL A 12 1.195 -1.793 15.549 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.161 -0.409 13.205 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.599 -2.328 11.812 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.983 -1.392 12.426 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.551 -2.942 13.185 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.475 -2.524 13.151 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.535 -3.138 14.531 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.602 -1.728 14.738 1.00 0.00 H new ATOM 215 N GLY A 13 2.302 0.954 14.040 1.00 0.00 N ATOM 216 CA GLY A 13 3.521 1.673 13.642 1.00 0.00 C ATOM 217 C GLY A 13 4.425 1.935 14.843 1.00 0.00 C ATOM 218 O GLY A 13 5.649 1.924 14.726 1.00 0.00 O ATOM 0 H GLY A 13 1.439 1.479 13.899 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.062 1.091 12.896 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.251 2.619 13.173 1.00 0.00 H new ATOM 222 N LYS A 14 3.806 2.152 16.001 1.00 0.00 N ATOM 223 CA LYS A 14 4.542 2.403 17.241 1.00 0.00 C ATOM 224 C LYS A 14 5.430 1.204 17.600 1.00 0.00 C ATOM 225 O LYS A 14 6.558 1.374 18.064 1.00 0.00 O ATOM 226 CB LYS A 14 3.551 2.673 18.381 1.00 0.00 C ATOM 227 CG LYS A 14 4.310 3.059 19.654 1.00 0.00 C ATOM 228 CD LYS A 14 3.313 3.322 20.789 1.00 0.00 C ATOM 229 CE LYS A 14 2.774 1.989 21.324 1.00 0.00 C ATOM 230 NZ LYS A 14 1.452 2.209 21.984 1.00 0.00 N ATOM 0 H LYS A 14 2.792 2.159 16.108 1.00 0.00 H new ATOM 0 HA LYS A 14 5.181 3.274 17.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.868 3.474 18.098 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.944 1.786 18.564 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.996 2.260 19.937 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.914 3.948 19.474 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.799 3.877 21.591 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.490 3.939 20.428 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.669 1.274 20.508 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.479 1.560 22.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.495 1.873 22.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.224 3.224 21.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.716 1.684 21.471 1.00 0.00 H new ATOM 244 N THR A 15 4.913 -0.005 17.372 1.00 0.00 N ATOM 245 CA THR A 15 5.666 -1.230 17.665 1.00 0.00 C ATOM 246 C THR A 15 6.860 -1.386 16.719 1.00 0.00 C ATOM 247 O THR A 15 7.951 -1.766 17.144 1.00 0.00 O ATOM 248 CB THR A 15 4.752 -2.458 17.540 1.00 0.00 C ATOM 249 OG1 THR A 15 4.326 -2.620 16.191 1.00 0.00 O ATOM 250 CG2 THR A 15 3.525 -2.284 18.436 1.00 0.00 C ATOM 0 H THR A 15 3.982 -0.164 16.988 1.00 0.00 H new ATOM 0 HA THR A 15 6.039 -1.154 18.686 1.00 0.00 H new ATOM 0 HB THR A 15 5.311 -3.341 17.849 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.120 -1.743 15.805 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.880 -3.158 18.343 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.844 -2.176 19.473 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.975 -1.393 18.131 1.00 0.00 H new ATOM 258 N ILE A 16 6.644 -1.080 15.439 1.00 0.00 N ATOM 259 CA ILE A 16 7.707 -1.182 14.433 1.00 0.00 C ATOM 260 C ILE A 16 8.833 -0.180 14.721 1.00 0.00 C ATOM 261 O ILE A 16 10.014 -0.524 14.650 1.00 0.00 O ATOM 262 CB ILE A 16 7.124 -0.937 13.033 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.179 -2.090 12.667 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.261 -0.870 12.006 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.341 -1.707 11.443 1.00 0.00 C ATOM 0 H ILE A 16 5.747 -0.761 15.073 1.00 0.00 H new ATOM 0 HA ILE A 16 8.129 -2.186 14.476 1.00 0.00 H new ATOM 0 HB ILE A 16 6.575 0.005 13.029 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.755 -2.991 12.457 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.526 -2.318 13.509 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.845 -0.696 11.014 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.937 -0.055 12.264 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.810 -1.811 12.009 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.672 -2.529 11.188 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.753 -0.818 11.669 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.001 -1.501 10.600 1.00 0.00 H new ATOM 277 N HIS A 17 8.455 1.058 15.043 1.00 0.00 N ATOM 278 CA HIS A 17 9.432 2.111 15.339 1.00 0.00 C ATOM 279 C HIS A 17 10.238 1.786 16.602 1.00 0.00 C ATOM 280 O HIS A 17 11.431 2.093 16.678 1.00 0.00 O ATOM 281 CB HIS A 17 8.716 3.456 15.514 1.00 0.00 C ATOM 282 CG HIS A 17 8.252 3.959 14.176 1.00 0.00 C ATOM 283 ND1 HIS A 17 7.001 4.224 13.677 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 9.138 4.263 13.153 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 7.105 4.684 12.368 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 8.413 4.687 12.102 1.00 0.00 N flip ATOM 0 H HIS A 17 7.482 1.357 15.106 1.00 0.00 H new ATOM 0 HA HIS A 17 10.125 2.171 14.499 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.865 3.342 16.186 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.389 4.181 15.973 1.00 0.00 H new ATOM 0 HD1 HIS A 17 6.127 4.102 14.189 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.214 4.175 13.193 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.301 4.976 11.709 1.00 0.00 H new ATOM 294 N ARG A 18 9.580 1.164 17.584 1.00 0.00 N ATOM 295 CA ARG A 18 10.247 0.792 18.836 1.00 0.00 C ATOM 296 C ARG A 18 11.279 -0.316 18.598 1.00 0.00 C ATOM 297 O ARG A 18 12.378 -0.264 19.141 1.00 0.00 O ATOM 298 CB ARG A 18 9.218 0.331 19.879 1.00 0.00 C ATOM 299 CG ARG A 18 9.928 -0.001 21.203 1.00 0.00 C ATOM 300 CD ARG A 18 10.427 1.286 21.869 1.00 0.00 C ATOM 301 NE ARG A 18 11.221 0.965 23.060 1.00 0.00 N ATOM 302 CZ ARG A 18 12.520 0.693 22.991 1.00 0.00 C ATOM 303 NH1 ARG A 18 13.127 0.695 21.835 1.00 0.00 N ATOM 304 NH2 ARG A 18 13.189 0.425 24.079 1.00 0.00 N ATOM 0 H ARG A 18 8.594 0.909 17.538 1.00 0.00 H new ATOM 0 HA ARG A 18 10.764 1.674 19.214 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.475 1.113 20.040 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.684 -0.546 19.513 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.243 -0.524 21.871 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.766 -0.672 21.017 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.030 1.859 21.164 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.580 1.913 22.146 1.00 0.00 H new ATOM 0 HE ARG A 18 10.761 0.950 23.970 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.604 0.905 20.985 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.124 0.486 21.782 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.715 0.424 24.982 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.186 0.216 24.026 1.00 0.00 H new ATOM 318 N LEU A 19 10.913 -1.313 17.789 1.00 0.00 N ATOM 319 CA LEU A 19 11.820 -2.427 17.488 1.00 0.00 C ATOM 320 C LEU A 19 13.055 -1.956 16.715 1.00 0.00 C ATOM 321 O LEU A 19 14.177 -2.363 17.016 1.00 0.00 O ATOM 322 CB LEU A 19 11.080 -3.499 16.676 1.00 0.00 C ATOM 323 CG LEU A 19 10.082 -4.240 17.572 1.00 0.00 C ATOM 324 CD1 LEU A 19 9.142 -5.075 16.700 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.841 -5.168 18.525 1.00 0.00 C ATOM 0 H LEU A 19 10.003 -1.374 17.333 1.00 0.00 H new ATOM 0 HA LEU A 19 12.156 -2.848 18.436 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.556 -3.036 15.840 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.795 -4.205 16.253 1.00 0.00 H new ATOM 0 HG LEU A 19 9.505 -3.517 18.148 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.431 -5.604 17.335 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.602 -4.420 16.017 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.723 -5.797 16.127 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.131 -5.695 19.162 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.416 -5.891 17.947 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.517 -4.579 19.145 1.00 0.00 H new ATOM 337 N VAL A 20 12.838 -1.093 15.724 1.00 0.00 N ATOM 338 CA VAL A 20 13.939 -0.559 14.917 1.00 0.00 C ATOM 339 C VAL A 20 14.836 0.370 15.746 1.00 0.00 C ATOM 340 O VAL A 20 16.063 0.262 15.706 1.00 0.00 O ATOM 341 CB VAL A 20 13.372 0.200 13.707 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.491 0.973 13.000 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.758 -0.797 12.721 1.00 0.00 C ATOM 0 H VAL A 20 11.915 -0.749 15.460 1.00 0.00 H new ATOM 0 HA VAL A 20 14.548 -1.395 14.572 1.00 0.00 H new ATOM 0 HB VAL A 20 12.611 0.899 14.054 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.079 1.508 12.144 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.935 1.687 13.694 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.256 0.275 12.659 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.356 -0.259 11.863 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.525 -1.495 12.385 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.956 -1.348 13.212 1.00 0.00 H new ATOM 353 N THR A 21 14.214 1.277 16.497 1.00 0.00 N ATOM 354 CA THR A 21 14.952 2.224 17.339 1.00 0.00 C ATOM 355 C THR A 21 15.527 1.556 18.592 1.00 0.00 C ATOM 356 O THR A 21 14.786 0.985 19.387 1.00 0.00 O ATOM 357 CB THR A 21 14.018 3.365 17.763 1.00 0.00 C ATOM 358 OG1 THR A 21 13.206 3.742 16.660 1.00 0.00 O ATOM 359 CG2 THR A 21 14.850 4.567 18.208 1.00 0.00 C ATOM 0 H THR A 21 13.200 1.378 16.541 1.00 0.00 H new ATOM 0 HA THR A 21 15.786 2.607 16.750 1.00 0.00 H new ATOM 0 HB THR A 21 13.388 3.031 18.588 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.308 3.364 16.770 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.186 5.377 18.509 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.480 4.282 19.051 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.478 4.900 17.382 1.00 0.00 H new ATOM 367 N GLY A 22 16.843 1.642 18.782 1.00 0.00 N ATOM 368 CA GLY A 22 17.479 1.038 19.960 1.00 0.00 C ATOM 369 C GLY A 22 17.116 1.780 21.247 1.00 0.00 C ATOM 370 O GLY A 22 16.285 1.312 22.028 1.00 0.00 O ATOM 0 H GLY A 22 17.485 2.116 18.147 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.173 -0.005 20.043 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.561 1.043 19.831 1.00 0.00 H new