USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 131 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 6 SER OG : rot 34:sc= 0.888 USER MOD Set 1.2: A 19 THR OG1 : rot -81:sc= 1.29 USER MOD Single : A 10 GLN :FLIP amide:sc= -2.36! C(o=-3.3!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 6 -5.789 3.266 -2.215 1.00 0.00 N ATOM 48 CA SER A 6 -4.512 2.581 -2.350 1.00 0.00 C ATOM 49 C SER A 6 -3.429 3.350 -1.601 1.00 0.00 C ATOM 50 O SER A 6 -3.336 4.572 -1.727 1.00 0.00 O ATOM 51 CB SER A 6 -4.152 2.407 -3.823 1.00 0.00 C ATOM 52 OG SER A 6 -5.225 1.807 -4.534 1.00 0.00 O ATOM 0 HA SER A 6 -4.591 1.587 -1.910 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.915 3.376 -4.262 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.258 1.789 -3.914 1.00 0.00 H new ATOM 0 HG SER A 6 -6.077 2.106 -4.154 1.00 0.00 H new ATOM 58 N ILE A 7 -2.627 2.645 -0.805 1.00 0.00 N ATOM 59 CA ILE A 7 -1.574 3.295 -0.026 1.00 0.00 C ATOM 60 C ILE A 7 -0.223 2.621 -0.147 1.00 0.00 C ATOM 61 O ILE A 7 -0.128 1.398 -0.229 1.00 0.00 O ATOM 62 CB ILE A 7 -1.912 3.335 1.479 1.00 0.00 C ATOM 63 CG1 ILE A 7 -2.549 2.015 1.925 1.00 0.00 C ATOM 64 CG2 ILE A 7 -2.801 4.513 1.821 1.00 0.00 C ATOM 65 CD1 ILE A 7 -2.814 1.945 3.414 1.00 0.00 C ATOM 0 H ILE A 7 -2.684 1.634 -0.683 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.519 4.299 -0.448 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.978 3.466 2.025 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.488 1.875 1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.895 1.191 1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.017 4.507 2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.293 5.441 1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.734 4.440 1.262 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.265 0.983 3.658 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.875 2.053 3.956 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.493 2.748 3.701 1.00 0.00 H new ATOM 77 N ARG A 8 0.823 3.440 -0.065 1.00 0.00 N ATOM 78 CA ARG A 8 2.189 2.950 -0.076 1.00 0.00 C ATOM 79 C ARG A 8 2.553 2.618 1.359 1.00 0.00 C ATOM 80 O ARG A 8 2.843 3.517 2.150 1.00 0.00 O ATOM 81 CB ARG A 8 3.162 4.001 -0.630 1.00 0.00 C ATOM 82 CG ARG A 8 2.800 4.547 -2.007 1.00 0.00 C ATOM 83 CD ARG A 8 1.618 5.507 -1.951 1.00 0.00 C ATOM 84 NE ARG A 8 1.411 6.195 -3.223 1.00 0.00 N ATOM 85 CZ ARG A 8 0.776 7.360 -3.341 1.00 0.00 C ATOM 86 NH1 ARG A 8 0.295 7.972 -2.265 1.00 0.00 N ATOM 87 NH2 ARG A 8 0.626 7.917 -4.535 1.00 0.00 N ATOM 0 H ARG A 8 0.743 4.454 0.010 1.00 0.00 H new ATOM 0 HA ARG A 8 2.263 2.075 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.214 4.833 0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.159 3.562 -0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.663 5.060 -2.431 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.562 3.718 -2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.716 4.956 -1.686 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.785 6.242 -1.164 1.00 0.00 H new ATOM 0 HE ARG A 8 1.774 5.758 -4.070 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.411 7.550 -1.344 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.191 8.864 -2.360 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.997 7.453 -5.364 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.140 8.809 -4.624 1.00 0.00 H new ATOM 101 N ILE A 9 2.489 1.344 1.719 1.00 0.00 N ATOM 102 CA ILE A 9 2.769 0.955 3.090 1.00 0.00 C ATOM 103 C ILE A 9 4.274 0.938 3.356 1.00 0.00 C ATOM 104 O ILE A 9 5.065 0.568 2.488 1.00 0.00 O ATOM 105 CB ILE A 9 2.159 -0.426 3.448 1.00 0.00 C ATOM 106 CG1 ILE A 9 3.031 -1.591 2.952 1.00 0.00 C ATOM 107 CG2 ILE A 9 0.755 -0.545 2.873 1.00 0.00 C ATOM 108 CD1 ILE A 9 3.117 -1.709 1.447 1.00 0.00 C ATOM 0 H ILE A 9 2.250 0.576 1.092 1.00 0.00 H new ATOM 0 HA ILE A 9 2.298 1.703 3.727 1.00 0.00 H new ATOM 0 HB ILE A 9 2.115 -0.489 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.037 -1.472 3.353 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.635 -2.523 3.355 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.338 -1.518 3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.124 0.242 3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.796 -0.444 1.789 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.751 -2.556 1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.119 -1.862 1.036 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.543 -0.795 1.034 1.00 0.00 H new ATOM 120 N GLN A 10 4.661 1.345 4.560 1.00 0.00 N ATOM 121 CA GLN A 10 6.071 1.385 4.946 1.00 0.00 C ATOM 122 C GLN A 10 6.540 0.033 5.478 1.00 0.00 C ATOM 123 O GLN A 10 7.621 -0.076 6.057 1.00 0.00 O ATOM 124 CB GLN A 10 6.318 2.486 5.988 1.00 0.00 C ATOM 125 CG GLN A 10 5.503 2.346 7.271 1.00 0.00 C ATOM 126 CD GLN A 10 5.905 1.141 8.102 1.00 0.00 C ATOM 127 OE1 GLN A 10 5.167 0.048 7.965 1.00 0.00 O flip ATOM 128 NE2 GLN A 10 6.868 1.194 8.863 1.00 0.00 N flip ATOM 0 H GLN A 10 4.018 1.653 5.289 1.00 0.00 H new ATOM 0 HA GLN A 10 6.652 1.615 4.053 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.377 2.492 6.246 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.094 3.452 5.535 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.621 3.249 7.870 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.446 2.268 7.017 1.00 0.00 H new ATOM 0 HE21 GLN A 10 7.411 2.054 8.940 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.125 0.378 9.418 1.00 0.00 H new ATOM 137 N ARG A 11 5.718 -0.992 5.284 1.00 0.00 N ATOM 138 CA ARG A 11 6.046 -2.333 5.751 1.00 0.00 C ATOM 139 C ARG A 11 6.628 -3.175 4.621 1.00 0.00 C ATOM 140 O ARG A 11 6.418 -2.884 3.444 1.00 0.00 O ATOM 141 CB ARG A 11 4.795 -3.017 6.310 1.00 0.00 C ATOM 142 CG ARG A 11 5.048 -4.410 6.871 1.00 0.00 C ATOM 143 CD ARG A 11 3.761 -5.056 7.360 1.00 0.00 C ATOM 144 NE ARG A 11 4.000 -6.375 7.941 1.00 0.00 N ATOM 145 CZ ARG A 11 3.037 -7.164 8.412 1.00 0.00 C ATOM 146 NH1 ARG A 11 1.770 -6.773 8.371 1.00 0.00 N ATOM 147 NH2 ARG A 11 3.342 -8.349 8.924 1.00 0.00 N ATOM 0 H ARG A 11 4.820 -0.920 4.806 1.00 0.00 H new ATOM 0 HA ARG A 11 6.793 -2.244 6.539 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.372 -2.391 7.096 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.047 -3.085 5.520 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.501 -5.036 6.103 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.761 -4.348 7.693 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.291 -4.412 8.103 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.062 -5.147 6.529 1.00 0.00 H new ATOM 0 HE ARG A 11 4.962 -6.711 7.989 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.529 -5.863 7.977 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.036 -7.382 8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.314 -8.655 8.957 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.604 -8.954 9.285 1.00 0.00 H new ATOM 161 N GLY A 12 7.354 -4.222 4.996 1.00 0.00 N ATOM 162 CA GLY A 12 7.961 -5.107 4.018 1.00 0.00 C ATOM 163 C GLY A 12 7.155 -6.375 3.812 1.00 0.00 C ATOM 164 O GLY A 12 6.033 -6.486 4.305 1.00 0.00 O ATOM 0 H GLY A 12 7.534 -4.475 5.967 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.058 -4.582 3.067 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.968 -5.368 4.343 1.00 0.00 H new ATOM 168 N PRO A 13 7.705 -7.357 3.080 1.00 0.00 N ATOM 169 CA PRO A 13 9.035 -7.257 2.481 1.00 0.00 C ATOM 170 C PRO A 13 9.022 -6.521 1.143 1.00 0.00 C ATOM 171 O PRO A 13 8.422 -6.985 0.174 1.00 0.00 O ATOM 172 CB PRO A 13 9.426 -8.719 2.289 1.00 0.00 C ATOM 173 CG PRO A 13 8.134 -9.428 2.045 1.00 0.00 C ATOM 174 CD PRO A 13 7.066 -8.652 2.781 1.00 0.00 C ATOM 0 HA PRO A 13 9.727 -6.687 3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.109 -8.839 1.448 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.933 -9.112 3.170 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.913 -9.474 0.979 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.183 -10.456 2.405 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.173 -8.524 2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.757 -9.164 3.692 1.00 0.00 H new ATOM 182 N GLY A 14 9.694 -5.373 1.098 1.00 0.00 N ATOM 183 CA GLY A 14 9.753 -4.593 -0.125 1.00 0.00 C ATOM 184 C GLY A 14 8.764 -3.445 -0.130 1.00 0.00 C ATOM 185 O GLY A 14 7.555 -3.661 -0.081 1.00 0.00 O ATOM 0 H GLY A 14 10.199 -4.970 1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.762 -4.200 -0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.554 -5.243 -0.977 1.00 0.00 H new ATOM 189 N ARG A 15 9.280 -2.221 -0.195 1.00 0.00 N ATOM 190 CA ARG A 15 8.430 -1.035 -0.213 1.00 0.00 C ATOM 191 C ARG A 15 7.482 -1.060 -1.410 1.00 0.00 C ATOM 192 O ARG A 15 7.913 -1.123 -2.561 1.00 0.00 O ATOM 193 CB ARG A 15 9.276 0.249 -0.210 1.00 0.00 C ATOM 194 CG ARG A 15 10.672 0.077 -0.793 1.00 0.00 C ATOM 195 CD ARG A 15 10.625 -0.517 -2.188 1.00 0.00 C ATOM 196 NE ARG A 15 10.085 0.423 -3.169 1.00 0.00 N ATOM 197 CZ ARG A 15 10.180 0.252 -4.484 1.00 0.00 C ATOM 198 NH1 ARG A 15 10.788 -0.819 -4.977 1.00 0.00 N ATOM 199 NH2 ARG A 15 9.667 1.155 -5.310 1.00 0.00 N ATOM 0 H ARG A 15 10.280 -2.025 -0.236 1.00 0.00 H new ATOM 0 HA ARG A 15 7.826 -1.042 0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.750 1.019 -0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.364 0.610 0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.175 1.043 -0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.262 -0.568 -0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.629 -0.816 -2.488 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.014 -1.419 -2.177 1.00 0.00 H new ATOM 0 HE ARG A 15 9.609 1.257 -2.825 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.185 -1.516 -4.346 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.858 -0.946 -5.987 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.199 1.981 -4.936 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.740 1.023 -6.319 1.00 0.00 H new ATOM 213 N ALA A 16 6.186 -1.019 -1.126 1.00 0.00 N ATOM 214 CA ALA A 16 5.165 -1.047 -2.166 1.00 0.00 C ATOM 215 C ALA A 16 3.889 -0.400 -1.671 1.00 0.00 C ATOM 216 O ALA A 16 3.868 0.236 -0.617 1.00 0.00 O ATOM 217 CB ALA A 16 4.899 -2.480 -2.606 1.00 0.00 C ATOM 0 H ALA A 16 5.815 -0.966 -0.177 1.00 0.00 H new ATOM 0 HA ALA A 16 5.527 -0.482 -3.025 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.135 -2.486 -3.383 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.818 -2.917 -2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.554 -3.064 -1.753 1.00 0.00 H new ATOM 223 N PHE A 17 2.827 -0.565 -2.434 1.00 0.00 N ATOM 224 CA PHE A 17 1.538 0.001 -2.064 1.00 0.00 C ATOM 225 C PHE A 17 0.421 -1.010 -2.294 1.00 0.00 C ATOM 226 O PHE A 17 0.478 -1.813 -3.225 1.00 0.00 O ATOM 227 CB PHE A 17 1.278 1.305 -2.833 1.00 0.00 C ATOM 228 CG PHE A 17 0.491 1.151 -4.101 1.00 0.00 C ATOM 229 CD1 PHE A 17 0.896 0.270 -5.090 1.00 0.00 C ATOM 230 CD2 PHE A 17 -0.655 1.906 -4.308 1.00 0.00 C ATOM 231 CE1 PHE A 17 0.175 0.141 -6.261 1.00 0.00 C ATOM 232 CE2 PHE A 17 -1.381 1.779 -5.478 1.00 0.00 C ATOM 233 CZ PHE A 17 -0.964 0.896 -6.455 1.00 0.00 C ATOM 0 H PHE A 17 2.827 -1.084 -3.312 1.00 0.00 H new ATOM 0 HA PHE A 17 1.558 0.240 -1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.749 1.996 -2.177 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.237 1.764 -3.073 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.786 -0.323 -4.944 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.983 2.600 -3.548 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.502 -0.550 -7.024 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.273 2.369 -5.628 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.529 0.796 -7.370 1.00 0.00 H new ATOM 243 N VAL A 18 -0.586 -0.967 -1.430 1.00 0.00 N ATOM 244 CA VAL A 18 -1.719 -1.877 -1.523 1.00 0.00 C ATOM 245 C VAL A 18 -2.979 -1.110 -1.893 1.00 0.00 C ATOM 246 O VAL A 18 -3.043 0.108 -1.723 1.00 0.00 O ATOM 247 CB VAL A 18 -1.960 -2.618 -0.191 1.00 0.00 C ATOM 248 CG1 VAL A 18 -2.858 -3.832 -0.395 1.00 0.00 C ATOM 249 CG2 VAL A 18 -0.639 -3.020 0.450 1.00 0.00 C ATOM 0 H VAL A 18 -0.640 -0.308 -0.654 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.486 -2.610 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.471 -1.935 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.011 -4.336 0.559 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.820 -3.510 -0.794 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.386 -4.520 -1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.833 -3.541 1.388 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.093 -3.679 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.044 -2.128 0.647 1.00 0.00 H new ATOM 259 N THR A 19 -3.975 -1.828 -2.387 1.00 0.00 N ATOM 260 CA THR A 19 -5.238 -1.220 -2.778 1.00 0.00 C ATOM 261 C THR A 19 -6.400 -1.804 -1.980 1.00 0.00 C ATOM 262 O THR A 19 -6.749 -2.974 -2.138 1.00 0.00 O ATOM 263 CB THR A 19 -5.484 -1.413 -4.274 1.00 0.00 C ATOM 264 OG1 THR A 19 -4.506 -0.725 -5.035 1.00 0.00 O ATOM 265 CG2 THR A 19 -6.844 -0.923 -4.725 1.00 0.00 C ATOM 0 H THR A 19 -3.933 -2.837 -2.527 1.00 0.00 H new ATOM 0 HA THR A 19 -5.175 -0.153 -2.563 1.00 0.00 H new ATOM 0 HB THR A 19 -5.430 -2.489 -4.440 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.745 0.224 -5.094 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.954 -1.090 -5.797 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.623 -1.468 -4.191 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.936 0.142 -4.512 1.00 0.00 H new ATOM 273 N ILE A 20 -7.000 -0.973 -1.141 1.00 0.00 N ATOM 274 CA ILE A 20 -8.126 -1.355 -0.328 1.00 0.00 C ATOM 275 C ILE A 20 -9.384 -0.647 -0.814 1.00 0.00 C ATOM 276 O ILE A 20 -9.344 0.116 -1.782 1.00 0.00 O ATOM 277 CB ILE A 20 -7.880 -1.004 1.147 1.00 0.00 C ATOM 278 CG1 ILE A 20 -7.228 0.375 1.274 1.00 0.00 C ATOM 279 CG2 ILE A 20 -7.029 -2.073 1.819 1.00 0.00 C ATOM 280 CD1 ILE A 20 -5.729 0.376 1.044 1.00 0.00 C ATOM 0 H ILE A 20 -6.709 -0.004 -1.010 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.257 -2.434 -0.414 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.843 -0.969 1.656 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.695 1.053 0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.432 0.771 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.866 -1.805 2.863 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.542 -3.033 1.766 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.068 -2.147 1.309 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.345 1.390 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.248 -0.274 1.775 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.515 0.012 0.039 1.00 0.00 H new ATOM 292 N GLY A 21 -10.495 -0.902 -0.142 1.00 0.00 N ATOM 293 CA GLY A 21 -11.748 -0.274 -0.519 1.00 0.00 C ATOM 294 C GLY A 21 -11.625 1.233 -0.630 1.00 0.00 C ATOM 295 O GLY A 21 -12.246 1.818 -1.541 1.00 0.00 O ATOM 0 H GLY A 21 -10.554 -1.532 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.083 -0.680 -1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -12.512 -0.521 0.218 1.00 0.00 H new