USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 Single : A 1 GLY N :NH3+ -102:sc= 0.0997 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.328 K(o=0.33,f=-5.1!) USER MOD Single : A 17 MET CE :methyl -159:sc= 0 (180deg=-0.0375) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.510 -7.134 4.600 1.00 0.00 N ATOM 2 CA GLY A 1 -12.228 -6.597 3.428 1.00 0.00 C ATOM 3 C GLY A 1 -11.236 -6.017 2.428 1.00 0.00 C ATOM 4 O GLY A 1 -10.119 -5.687 2.822 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.454 -8.170 4.528 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.550 -6.736 4.631 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.020 -6.875 5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.812 -7.387 2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.931 -5.826 3.744 1.00 0.00 H new ATOM 10 N LEU A 2 -11.642 -5.890 1.156 1.00 0.00 N ATOM 11 CA LEU A 2 -10.767 -5.575 0.016 1.00 0.00 C ATOM 12 C LEU A 2 -9.938 -4.295 0.174 1.00 0.00 C ATOM 13 O LEU A 2 -8.871 -4.190 -0.421 1.00 0.00 O ATOM 14 CB LEU A 2 -11.596 -5.542 -1.283 1.00 0.00 C ATOM 15 CG LEU A 2 -12.550 -4.328 -1.407 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.938 -3.186 -2.231 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.870 -4.752 -2.064 1.00 0.00 C ATOM 0 H LEU A 2 -12.618 -6.007 0.884 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.029 -6.376 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.915 -5.541 -2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.184 -6.458 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.726 -3.966 -0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.646 -2.359 -2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.019 -2.845 -1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.714 -3.542 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.530 -3.888 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.670 -5.150 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.349 -5.520 -1.456 1.00 0.00 H new ATOM 29 N PHE A 3 -10.373 -3.356 1.018 1.00 0.00 N ATOM 30 CA PHE A 3 -9.649 -2.135 1.353 1.00 0.00 C ATOM 31 C PHE A 3 -8.238 -2.457 1.834 1.00 0.00 C ATOM 32 O PHE A 3 -7.253 -1.862 1.408 1.00 0.00 O ATOM 33 CB PHE A 3 -10.411 -1.480 2.503 1.00 0.00 C ATOM 34 CG PHE A 3 -10.064 -0.023 2.726 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.583 0.966 1.868 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.196 0.346 3.773 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.237 2.315 2.057 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.855 1.696 3.964 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.372 2.681 3.104 1.00 0.00 C ATOM 0 H PHE A 3 -11.268 -3.431 1.501 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.576 -1.489 0.478 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.480 -1.562 2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.210 -2.034 3.420 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.248 0.687 1.064 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.792 -0.410 4.430 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.636 3.072 1.397 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.195 1.977 4.772 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.105 3.718 3.247 1.00 0.00 H new ATOM 49 N GLY A 4 -8.181 -3.466 2.698 1.00 0.00 N ATOM 50 CA GLY A 4 -6.962 -4.015 3.276 1.00 0.00 C ATOM 51 C GLY A 4 -6.012 -4.650 2.254 1.00 0.00 C ATOM 52 O GLY A 4 -4.874 -4.936 2.612 1.00 0.00 O ATOM 0 H GLY A 4 -9.020 -3.943 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.433 -3.220 3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.232 -4.765 4.020 1.00 0.00 H new ATOM 56 N ALA A 5 -6.447 -4.870 1.004 1.00 0.00 N ATOM 57 CA ALA A 5 -5.577 -5.320 -0.082 1.00 0.00 C ATOM 58 C ALA A 5 -4.999 -4.151 -0.892 1.00 0.00 C ATOM 59 O ALA A 5 -4.055 -4.357 -1.652 1.00 0.00 O ATOM 60 CB ALA A 5 -6.359 -6.260 -1.004 1.00 0.00 C ATOM 0 H ALA A 5 -7.418 -4.739 0.721 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.734 -5.847 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.712 -6.596 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.706 -7.122 -0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.216 -5.731 -1.420 1.00 0.00 H new ATOM 66 N ILE A 6 -5.560 -2.942 -0.750 1.00 0.00 N ATOM 67 CA ILE A 6 -5.119 -1.723 -1.419 1.00 0.00 C ATOM 68 C ILE A 6 -4.622 -0.695 -0.405 1.00 0.00 C ATOM 69 O ILE A 6 -3.490 -0.832 0.044 1.00 0.00 O ATOM 70 CB ILE A 6 -6.136 -1.199 -2.453 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.573 -1.425 -1.992 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.884 -1.905 -3.783 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.627 -0.614 -2.752 1.00 0.00 C ATOM 0 H ILE A 6 -6.364 -2.787 -0.141 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.253 -1.964 -2.035 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.003 -0.123 -2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.809 -2.484 -2.091 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.642 -1.181 -0.932 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.596 -1.546 -4.526 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.869 -1.694 -4.120 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.007 -2.980 -3.653 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.616 -0.841 -2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.423 0.450 -2.633 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.593 -0.874 -3.810 1.00 0.00 H new ATOM 85 N ALA A 7 -5.437 0.322 -0.094 1.00 0.00 N ATOM 86 CA ALA A 7 -5.183 1.554 0.652 1.00 0.00 C ATOM 87 C ALA A 7 -3.725 2.044 0.638 1.00 0.00 C ATOM 88 O ALA A 7 -3.406 2.938 -0.146 1.00 0.00 O ATOM 89 CB ALA A 7 -5.761 1.424 2.066 1.00 0.00 C ATOM 0 H ALA A 7 -6.410 0.292 -0.400 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.704 2.352 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.572 2.342 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.836 1.251 2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.287 0.586 2.577 1.00 0.00 H new ATOM 95 N GLY A 8 -2.835 1.432 1.430 1.00 0.00 N ATOM 96 CA GLY A 8 -1.389 1.633 1.388 1.00 0.00 C ATOM 97 C GLY A 8 -0.800 1.573 -0.029 1.00 0.00 C ATOM 98 O GLY A 8 0.187 2.253 -0.306 1.00 0.00 O ATOM 0 H GLY A 8 -3.117 0.759 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.152 2.601 1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.907 0.874 2.005 1.00 0.00 H new ATOM 102 N PHE A 9 -1.420 0.816 -0.944 1.00 0.00 N ATOM 103 CA PHE A 9 -1.051 0.764 -2.356 1.00 0.00 C ATOM 104 C PHE A 9 -1.207 2.108 -3.080 1.00 0.00 C ATOM 105 O PHE A 9 -0.553 2.347 -4.091 1.00 0.00 O ATOM 106 CB PHE A 9 -1.917 -0.281 -3.063 1.00 0.00 C ATOM 107 CG PHE A 9 -1.304 -0.756 -4.363 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.187 -1.611 -4.332 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.801 -0.296 -5.596 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.427 -2.013 -5.531 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.188 -0.699 -6.795 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.076 -1.560 -6.764 1.00 0.00 C ATOM 0 H PHE A 9 -2.208 0.211 -0.713 1.00 0.00 H new ATOM 0 HA PHE A 9 0.006 0.501 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.065 -1.134 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.902 0.142 -3.262 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.199 -1.959 -3.385 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.653 0.367 -5.621 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.284 -2.669 -5.505 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.571 -0.347 -7.741 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.391 -1.873 -7.686 1.00 0.00 H new ATOM 122 N ILE A 10 -2.085 2.976 -2.578 1.00 0.00 N ATOM 123 CA ILE A 10 -2.387 4.286 -3.129 1.00 0.00 C ATOM 124 C ILE A 10 -1.724 5.351 -2.254 1.00 0.00 C ATOM 125 O ILE A 10 -1.180 6.319 -2.779 1.00 0.00 O ATOM 126 CB ILE A 10 -3.922 4.453 -3.229 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.550 3.404 -4.180 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.285 5.847 -3.752 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.199 2.253 -3.414 1.00 0.00 C ATOM 0 H ILE A 10 -2.627 2.771 -1.738 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.988 4.397 -4.137 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.317 4.312 -2.223 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.297 3.887 -4.810 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.780 3.010 -4.844 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.369 5.941 -3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.893 6.604 -3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.851 5.989 -4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.626 1.541 -4.120 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.447 1.752 -2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.987 2.643 -2.770 1.00 0.00 H new ATOM 141 N GLU A 11 -1.729 5.160 -0.929 1.00 0.00 N ATOM 142 CA GLU A 11 -1.069 6.064 0.011 1.00 0.00 C ATOM 143 C GLU A 11 0.463 6.025 -0.137 1.00 0.00 C ATOM 144 O GLU A 11 1.134 6.972 0.273 1.00 0.00 O ATOM 145 CB GLU A 11 -1.493 5.718 1.448 1.00 0.00 C ATOM 146 CG GLU A 11 -2.999 5.909 1.693 1.00 0.00 C ATOM 147 CD GLU A 11 -3.429 5.324 3.041 1.00 0.00 C ATOM 148 OE1 GLU A 11 -3.700 4.102 3.074 1.00 0.00 O ATOM 149 OE2 GLU A 11 -3.492 6.104 4.016 1.00 0.00 O ATOM 0 H GLU A 11 -2.194 4.370 -0.481 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.383 7.082 -0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.224 4.683 1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.935 6.342 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.241 6.971 1.663 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.562 5.431 0.892 1.00 0.00 H new ATOM 156 N ASN A 12 1.027 4.968 -0.741 1.00 0.00 N ATOM 157 CA ASN A 12 2.439 4.879 -1.093 1.00 0.00 C ATOM 158 C ASN A 12 2.644 3.993 -2.318 1.00 0.00 C ATOM 159 O ASN A 12 3.272 4.416 -3.285 1.00 0.00 O ATOM 160 CB ASN A 12 3.243 4.299 0.080 1.00 0.00 C ATOM 161 CG ASN A 12 4.711 4.144 -0.308 1.00 0.00 C ATOM 162 OD1 ASN A 12 5.123 3.106 -0.815 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.520 5.171 -0.092 1.00 0.00 N ATOM 0 H ASN A 12 0.496 4.137 -1.001 1.00 0.00 H new ATOM 0 HA ASN A 12 2.788 5.886 -1.320 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.156 4.953 0.948 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.832 3.331 0.368 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.505 5.107 -0.349 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.158 6.026 0.331 1.00 0.00 H new ATOM 170 N GLY A 13 2.176 2.745 -2.229 1.00 0.00 N ATOM 171 CA GLY A 13 2.552 1.663 -3.117 1.00 0.00 C ATOM 172 C GLY A 13 2.982 0.454 -2.292 1.00 0.00 C ATOM 173 O GLY A 13 2.249 -0.532 -2.229 1.00 0.00 O ATOM 0 H GLY A 13 1.507 2.461 -1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.713 1.398 -3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.366 1.980 -3.769 1.00 0.00 H new ATOM 177 N ALA A 14 4.156 0.531 -1.653 1.00 0.00 N ATOM 178 CA ALA A 14 4.707 -0.513 -0.794 1.00 0.00 C ATOM 179 C ALA A 14 5.835 0.090 0.049 1.00 0.00 C ATOM 180 O ALA A 14 7.006 0.039 -0.337 1.00 0.00 O ATOM 181 CB ALA A 14 5.222 -1.689 -1.636 1.00 0.00 C ATOM 0 H ALA A 14 4.763 1.348 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 14 3.928 -0.898 -0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.629 -2.457 -0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.400 -2.107 -2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.003 -1.339 -2.311 1.00 0.00 H new ATOM 187 N GLU A 15 5.477 0.710 1.175 1.00 0.00 N ATOM 188 CA GLU A 15 6.443 1.418 2.004 1.00 0.00 C ATOM 189 C GLU A 15 7.347 0.458 2.791 1.00 0.00 C ATOM 190 O GLU A 15 7.156 -0.758 2.810 1.00 0.00 O ATOM 191 CB GLU A 15 5.731 2.469 2.879 1.00 0.00 C ATOM 192 CG GLU A 15 4.701 1.940 3.893 1.00 0.00 C ATOM 193 CD GLU A 15 5.317 1.213 5.095 1.00 0.00 C ATOM 194 OE1 GLU A 15 6.320 1.732 5.633 1.00 0.00 O ATOM 195 OE2 GLU A 15 4.762 0.157 5.469 1.00 0.00 O ATOM 0 H GLU A 15 4.521 0.734 1.531 1.00 0.00 H new ATOM 0 HA GLU A 15 7.126 1.965 1.354 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.491 3.028 3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.228 3.176 2.220 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.103 2.776 4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.020 1.260 3.381 1.00 0.00 H new ATOM 202 N GLY A 16 8.404 1.018 3.379 1.00 0.00 N ATOM 203 CA GLY A 16 9.368 0.374 4.259 1.00 0.00 C ATOM 204 C GLY A 16 10.463 -0.278 3.431 1.00 0.00 C ATOM 205 O GLY A 16 11.645 -0.165 3.740 1.00 0.00 O ATOM 0 H GLY A 16 8.621 2.005 3.240 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.801 1.108 4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.869 -0.375 4.874 1.00 0.00 H new ATOM 209 N MET A 17 10.053 -0.871 2.312 1.00 0.00 N ATOM 210 CA MET A 17 10.867 -1.586 1.354 1.00 0.00 C ATOM 211 C MET A 17 11.969 -0.696 0.782 1.00 0.00 C ATOM 212 O MET A 17 13.070 -1.156 0.493 1.00 0.00 O ATOM 213 CB MET A 17 9.936 -2.073 0.237 1.00 0.00 C ATOM 214 CG MET A 17 10.337 -3.492 -0.139 1.00 0.00 C ATOM 215 SD MET A 17 9.871 -4.055 -1.800 1.00 0.00 S ATOM 216 CE MET A 17 8.084 -3.786 -1.738 1.00 0.00 C ATOM 0 H MET A 17 9.070 -0.859 2.039 1.00 0.00 H new ATOM 0 HA MET A 17 11.363 -2.426 1.841 1.00 0.00 H new ATOM 0 HB2 MET A 17 8.899 -2.048 0.570 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.008 -1.416 -0.630 1.00 0.00 H new ATOM 0 HG2 MET A 17 11.419 -3.577 -0.042 1.00 0.00 H new ATOM 0 HG3 MET A 17 9.897 -4.174 0.588 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.597 -4.402 -2.494 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.709 -4.059 -0.752 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.867 -2.735 -1.931 1.00 0.00 H new ATOM 226 N ILE A 18 11.644 0.591 0.636 1.00 0.00 N ATOM 227 CA ILE A 18 12.554 1.642 0.203 1.00 0.00 C ATOM 228 C ILE A 18 13.836 1.621 1.055 1.00 0.00 C ATOM 229 O ILE A 18 14.927 1.776 0.503 1.00 0.00 O ATOM 230 CB ILE A 18 11.832 3.016 0.238 1.00 0.00 C ATOM 231 CG1 ILE A 18 10.634 3.105 -0.745 1.00 0.00 C ATOM 232 CG2 ILE A 18 12.807 4.155 -0.115 1.00 0.00 C ATOM 233 CD1 ILE A 18 9.317 2.516 -0.223 1.00 0.00 C ATOM 0 H ILE A 18 10.703 0.937 0.824 1.00 0.00 H new ATOM 0 HA ILE A 18 12.858 1.465 -0.829 1.00 0.00 H new ATOM 0 HB ILE A 18 11.457 3.117 1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.470 4.152 -0.999 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.903 2.591 -1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.279 5.108 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.625 4.170 0.605 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.207 3.994 -1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.543 2.627 -0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.455 1.459 0.003 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.016 3.044 0.682 1.00 0.00 H new ATOM 245 N ASP A 19 13.732 1.401 2.373 1.00 0.00 N ATOM 246 CA ASP A 19 14.878 1.352 3.279 1.00 0.00 C ATOM 247 C ASP A 19 15.553 -0.025 3.213 1.00 0.00 C ATOM 248 O ASP A 19 15.543 -0.807 4.163 1.00 0.00 O ATOM 249 CB ASP A 19 14.460 1.753 4.703 1.00 0.00 C ATOM 250 CG ASP A 19 15.667 1.925 5.635 1.00 0.00 C ATOM 251 OD1 ASP A 19 16.743 2.317 5.125 1.00 0.00 O ATOM 252 OD2 ASP A 19 15.483 1.727 6.856 1.00 0.00 O ATOM 0 H ASP A 19 12.838 1.251 2.841 1.00 0.00 H new ATOM 0 HA ASP A 19 15.623 2.081 2.960 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.896 2.685 4.665 1.00 0.00 H new ATOM 0 HB3 ASP A 19 13.793 0.994 5.111 1.00 0.00 H new ATOM 257 N GLY A 20 16.123 -0.329 2.045 1.00 0.00 N ATOM 258 CA GLY A 20 16.873 -1.550 1.778 1.00 0.00 C ATOM 259 C GLY A 20 16.810 -1.964 0.310 1.00 0.00 C ATOM 260 O GLY A 20 17.771 -2.541 -0.200 1.00 0.00 O ATOM 0 H GLY A 20 16.071 0.290 1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 20 17.914 -1.404 2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 20 16.480 -2.357 2.397 1.00 0.00 H new TER 264 GLY A 20