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+ -105:sc= 0.104 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.855 K(o=0.86,f=-2.1) USER MOD Single : A 17 MET CE :methyl 175:sc= -0.0485 (180deg=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.866 -6.757 4.375 1.00 0.00 N ATOM 2 CA GLY A 1 -11.623 -5.883 3.459 1.00 0.00 C ATOM 3 C GLY A 1 -10.691 -5.297 2.408 1.00 0.00 C ATOM 4 O GLY A 1 -9.489 -5.228 2.654 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.072 -7.752 4.155 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.847 -6.581 4.260 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.144 -6.555 5.357 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.418 -6.451 2.976 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.101 -5.081 4.021 1.00 0.00 H new ATOM 10 N LEU A 2 -11.239 -4.878 1.257 1.00 0.00 N ATOM 11 CA LEU A 2 -10.482 -4.491 0.058 1.00 0.00 C ATOM 12 C LEU A 2 -9.443 -3.387 0.287 1.00 0.00 C ATOM 13 O LEU A 2 -8.459 -3.324 -0.442 1.00 0.00 O ATOM 14 CB LEU A 2 -11.455 -4.110 -1.075 1.00 0.00 C ATOM 15 CG LEU A 2 -12.188 -2.761 -0.871 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.485 -1.597 -1.587 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.627 -2.852 -1.394 1.00 0.00 C ATOM 0 H LEU A 2 -12.248 -4.797 1.132 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.899 -5.367 -0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.901 -4.069 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.199 -4.900 -1.178 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.179 -2.564 0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.039 -0.675 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.472 -1.491 -1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.445 -1.799 -2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.130 -1.897 -1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.613 -3.092 -2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.162 -3.632 -0.853 1.00 0.00 H new ATOM 29 N PHE A 3 -9.612 -2.564 1.328 1.00 0.00 N ATOM 30 CA PHE A 3 -8.668 -1.526 1.724 1.00 0.00 C ATOM 31 C PHE A 3 -7.281 -2.127 1.911 1.00 0.00 C ATOM 32 O PHE A 3 -6.294 -1.651 1.361 1.00 0.00 O ATOM 33 CB PHE A 3 -9.149 -0.972 3.065 1.00 0.00 C ATOM 34 CG PHE A 3 -8.509 0.347 3.456 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.840 1.525 2.758 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.551 0.394 4.488 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.205 2.738 3.079 1.00 0.00 C ATOM 38 CE2 PHE A 3 -6.922 1.610 4.812 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.242 2.780 4.102 1.00 0.00 C ATOM 0 H PHE A 3 -10.433 -2.607 1.931 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.614 -0.748 0.962 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.230 -0.841 3.025 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.946 -1.707 3.844 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.583 1.497 1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.299 -0.505 5.031 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.458 3.638 2.539 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.192 1.644 5.607 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.749 3.710 4.342 1.00 0.00 H new ATOM 49 N GLY A 4 -7.266 -3.240 2.638 1.00 0.00 N ATOM 50 CA GLY A 4 -6.090 -4.047 2.938 1.00 0.00 C ATOM 51 C GLY A 4 -5.453 -4.722 1.717 1.00 0.00 C ATOM 52 O GLY A 4 -4.390 -5.317 1.868 1.00 0.00 O ATOM 0 H GLY A 4 -8.116 -3.621 3.054 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.344 -3.414 3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.367 -4.816 3.659 1.00 0.00 H new ATOM 56 N ALA A 5 -6.070 -4.647 0.528 1.00 0.00 N ATOM 57 CA ALA A 5 -5.454 -5.069 -0.730 1.00 0.00 C ATOM 58 C ALA A 5 -4.840 -3.890 -1.500 1.00 0.00 C ATOM 59 O ALA A 5 -4.024 -4.115 -2.392 1.00 0.00 O ATOM 60 CB ALA A 5 -6.492 -5.792 -1.594 1.00 0.00 C ATOM 0 H ALA A 5 -7.018 -4.288 0.416 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.638 -5.751 -0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.031 -6.105 -2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.863 -6.668 -1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.322 -5.118 -1.806 1.00 0.00 H new ATOM 66 N ILE A 6 -5.220 -2.649 -1.170 1.00 0.00 N ATOM 67 CA ILE A 6 -4.645 -1.415 -1.686 1.00 0.00 C ATOM 68 C ILE A 6 -3.985 -0.627 -0.561 1.00 0.00 C ATOM 69 O ILE A 6 -2.898 -1.013 -0.144 1.00 0.00 O ATOM 70 CB ILE A 6 -5.627 -0.616 -2.564 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.058 -0.725 -2.044 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.517 -1.148 -3.986 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.012 0.334 -2.606 1.00 0.00 C ATOM 0 H ILE A 6 -5.973 -2.478 -0.504 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.846 -1.666 -2.383 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.370 0.443 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.447 -1.714 -2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.045 -0.646 -0.957 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.202 -0.601 -4.633 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.496 -1.018 -4.345 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.774 -2.207 -3.999 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.007 0.186 -2.187 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.650 1.327 -2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.058 0.243 -3.691 1.00 0.00 H new ATOM 85 N ALA A 7 -4.619 0.462 -0.111 1.00 0.00 N ATOM 86 CA ALA A 7 -4.174 1.491 0.819 1.00 0.00 C ATOM 87 C ALA A 7 -2.664 1.746 0.807 1.00 0.00 C ATOM 88 O ALA A 7 -2.218 2.646 0.101 1.00 0.00 O ATOM 89 CB ALA A 7 -4.723 1.181 2.216 1.00 0.00 C ATOM 0 H ALA A 7 -5.567 0.660 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.587 2.441 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.392 1.949 2.915 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.812 1.165 2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.355 0.209 2.544 1.00 0.00 H new ATOM 95 N GLY A 8 -1.864 0.942 1.513 1.00 0.00 N ATOM 96 CA GLY A 8 -0.407 0.962 1.462 1.00 0.00 C ATOM 97 C GLY A 8 0.187 0.827 0.052 1.00 0.00 C ATOM 98 O GLY A 8 1.319 1.255 -0.171 1.00 0.00 O ATOM 0 H GLY A 8 -2.228 0.238 2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.054 1.895 1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.024 0.152 2.082 1.00 0.00 H new ATOM 102 N PHE A 9 -0.568 0.321 -0.933 1.00 0.00 N ATOM 103 CA PHE A 9 -0.201 0.352 -2.349 1.00 0.00 C ATOM 104 C PHE A 9 -0.168 1.771 -2.941 1.00 0.00 C ATOM 105 O PHE A 9 0.380 1.975 -4.019 1.00 0.00 O ATOM 106 CB PHE A 9 -1.209 -0.502 -3.127 1.00 0.00 C ATOM 107 CG PHE A 9 -0.748 -0.908 -4.512 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.244 -1.897 -4.660 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.301 -0.297 -5.655 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.681 -2.272 -5.943 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.865 -0.675 -6.937 1.00 0.00 C ATOM 112 CZ PHE A 9 0.125 -1.663 -7.081 1.00 0.00 C ATOM 0 H PHE A 9 -1.467 -0.129 -0.761 1.00 0.00 H new ATOM 0 HA PHE A 9 0.812 -0.041 -2.435 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.425 -1.402 -2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.144 0.052 -3.216 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.670 -2.368 -3.786 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.061 0.463 -5.546 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.444 -3.028 -6.054 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.291 -0.206 -7.812 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.458 -1.954 -8.066 1.00 0.00 H new ATOM 122 N ILE A 10 -0.748 2.748 -2.243 1.00 0.00 N ATOM 123 CA ILE A 10 -0.890 4.137 -2.654 1.00 0.00 C ATOM 124 C ILE A 10 -0.210 5.024 -1.607 1.00 0.00 C ATOM 125 O ILE A 10 0.576 5.902 -1.950 1.00 0.00 O ATOM 126 CB ILE A 10 -2.399 4.441 -2.828 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.017 3.603 -3.975 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.635 5.923 -3.134 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.898 2.478 -3.435 1.00 0.00 C ATOM 0 H ILE A 10 -1.153 2.577 -1.323 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.406 4.337 -3.610 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.879 4.179 -1.885 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.608 4.251 -4.622 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.221 3.181 -4.588 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.703 6.105 -3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.251 6.530 -2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.119 6.191 -4.056 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.315 1.911 -4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.300 1.816 -2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.709 2.903 -2.843 1.00 0.00 H new ATOM 141 N GLU A 11 -0.471 4.756 -0.326 1.00 0.00 N ATOM 142 CA GLU A 11 0.096 5.442 0.831 1.00 0.00 C ATOM 143 C GLU A 11 1.586 5.103 1.028 1.00 0.00 C ATOM 144 O GLU A 11 2.252 5.713 1.865 1.00 0.00 O ATOM 145 CB GLU A 11 -0.743 5.065 2.065 1.00 0.00 C ATOM 146 CG GLU A 11 -2.176 5.635 1.997 1.00 0.00 C ATOM 147 CD GLU A 11 -3.192 4.793 2.780 1.00 0.00 C ATOM 148 OE1 GLU A 11 -2.912 4.478 3.958 1.00 0.00 O ATOM 149 OE2 GLU A 11 -4.246 4.470 2.185 1.00 0.00 O ATOM 0 H GLU A 11 -1.118 4.015 -0.056 1.00 0.00 H new ATOM 0 HA GLU A 11 0.057 6.520 0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.790 3.979 2.151 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.250 5.435 2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.176 6.652 2.389 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.488 5.695 0.954 1.00 0.00 H new ATOM 156 N ASN A 12 2.133 4.154 0.255 1.00 0.00 N ATOM 157 CA ASN A 12 3.569 3.893 0.144 1.00 0.00 C ATOM 158 C ASN A 12 3.922 3.454 -1.277 1.00 0.00 C ATOM 159 O ASN A 12 4.854 3.993 -1.866 1.00 0.00 O ATOM 160 CB ASN A 12 4.005 2.817 1.163 1.00 0.00 C ATOM 161 CG ASN A 12 4.870 3.354 2.302 1.00 0.00 C ATOM 162 OD1 ASN A 12 5.893 2.766 2.646 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.470 4.451 2.930 1.00 0.00 N ATOM 0 H ASN A 12 1.570 3.532 -0.325 1.00 0.00 H new ATOM 0 HA ASN A 12 4.105 4.816 0.366 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.115 2.350 1.585 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.556 2.037 0.638 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.014 4.819 3.711 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.619 4.927 2.632 1.00 0.00 H new ATOM 170 N GLY A 13 3.199 2.457 -1.800 1.00 0.00 N ATOM 171 CA GLY A 13 3.574 1.679 -2.977 1.00 0.00 C ATOM 172 C GLY A 13 3.929 0.227 -2.627 1.00 0.00 C ATOM 173 O GLY A 13 4.685 -0.378 -3.382 1.00 0.00 O ATOM 0 H GLY A 13 2.308 2.163 -1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.752 1.687 -3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.426 2.151 -3.466 1.00 0.00 H new ATOM 177 N ALA A 14 3.423 -0.292 -1.490 1.00 0.00 N ATOM 178 CA ALA A 14 3.773 -1.519 -0.760 1.00 0.00 C ATOM 179 C ALA A 14 4.758 -1.148 0.357 1.00 0.00 C ATOM 180 O ALA A 14 5.913 -0.800 0.111 1.00 0.00 O ATOM 181 CB ALA A 14 4.302 -2.660 -1.644 1.00 0.00 C ATOM 0 H ALA A 14 2.671 0.200 -1.008 1.00 0.00 H new ATOM 0 HA ALA A 14 2.855 -1.929 -0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.535 -3.524 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.543 -2.934 -2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.204 -2.332 -2.161 1.00 0.00 H new ATOM 187 N GLU A 15 4.258 -1.131 1.592 1.00 0.00 N ATOM 188 CA GLU A 15 4.891 -0.463 2.717 1.00 0.00 C ATOM 189 C GLU A 15 6.186 -1.141 3.144 1.00 0.00 C ATOM 190 O GLU A 15 6.281 -2.366 3.208 1.00 0.00 O ATOM 191 CB GLU A 15 3.957 -0.364 3.945 1.00 0.00 C ATOM 192 CG GLU A 15 2.479 -0.023 3.690 1.00 0.00 C ATOM 193 CD GLU A 15 1.647 -1.258 3.319 1.00 0.00 C ATOM 194 OE1 GLU A 15 1.658 -1.611 2.115 1.00 0.00 O ATOM 195 OE2 GLU A 15 0.995 -1.817 4.224 1.00 0.00 O ATOM 0 H GLU A 15 3.382 -1.593 1.838 1.00 0.00 H new ATOM 0 HA GLU A 15 5.117 0.541 2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.996 -1.316 4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.365 0.391 4.617 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.057 0.441 4.582 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.412 0.711 2.887 1.00 0.00 H new ATOM 202 N GLY A 16 7.204 -0.322 3.427 1.00 0.00 N ATOM 203 CA GLY A 16 8.523 -0.724 3.914 1.00 0.00 C ATOM 204 C GLY A 16 9.377 -1.323 2.799 1.00 0.00 C ATOM 205 O GLY A 16 10.594 -1.166 2.785 1.00 0.00 O ATOM 0 H GLY A 16 7.124 0.689 3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.033 0.140 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.408 -1.453 4.716 1.00 0.00 H new ATOM 209 N MET A 17 8.712 -1.926 1.818 1.00 0.00 N ATOM 210 CA MET A 17 9.196 -2.417 0.557 1.00 0.00 C ATOM 211 C MET A 17 9.821 -1.279 -0.253 1.00 0.00 C ATOM 212 O MET A 17 10.801 -1.509 -0.961 1.00 0.00 O ATOM 213 CB MET A 17 7.994 -3.076 -0.137 1.00 0.00 C ATOM 214 CG MET A 17 8.335 -4.514 -0.489 1.00 0.00 C ATOM 215 SD MET A 17 7.016 -5.443 -1.318 1.00 0.00 S ATOM 216 CE MET A 17 5.908 -5.739 0.090 1.00 0.00 C ATOM 0 H MET A 17 7.710 -2.095 1.911 1.00 0.00 H new ATOM 0 HA MET A 17 9.992 -3.152 0.673 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.123 -3.048 0.518 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.733 -2.522 -1.039 1.00 0.00 H new ATOM 0 HG2 MET A 17 9.216 -4.514 -1.131 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.607 -5.040 0.426 1.00 0.00 H new ATOM 0 HE1 MET A 17 4.997 -6.225 -0.260 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.406 -6.382 0.816 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.655 -4.789 0.560 1.00 0.00 H new ATOM 226 N ILE A 18 9.276 -0.058 -0.111 1.00 0.00 N ATOM 227 CA ILE A 18 9.829 1.188 -0.659 1.00 0.00 C ATOM 228 C ILE A 18 11.294 1.369 -0.260 1.00 0.00 C ATOM 229 O ILE A 18 12.109 1.877 -1.029 1.00 0.00 O ATOM 230 CB ILE A 18 8.997 2.378 -0.122 1.00 0.00 C ATOM 231 CG1 ILE A 18 7.479 2.178 -0.276 1.00 0.00 C ATOM 232 CG2 ILE A 18 9.416 3.714 -0.762 1.00 0.00 C ATOM 233 CD1 ILE A 18 7.084 1.648 -1.652 1.00 0.00 C ATOM 0 H ILE A 18 8.410 0.091 0.406 1.00 0.00 H new ATOM 0 HA ILE A 18 9.780 1.145 -1.747 1.00 0.00 H new ATOM 0 HB ILE A 18 9.216 2.416 0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.130 1.484 0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.973 3.127 -0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.805 4.520 -0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.466 3.909 -0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.274 3.661 -1.841 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.002 1.528 -1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.404 2.353 -2.419 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.564 0.684 -1.822 1.00 0.00 H new ATOM 245 N ASP A 19 11.593 0.921 0.957 1.00 0.00 N ATOM 246 CA ASP A 19 12.866 1.054 1.650 1.00 0.00 C ATOM 247 C ASP A 19 13.291 2.532 1.738 1.00 0.00 C ATOM 248 O ASP A 19 12.440 3.407 1.906 1.00 0.00 O ATOM 249 CB ASP A 19 13.900 0.096 1.029 1.00 0.00 C ATOM 250 CG ASP A 19 14.940 -0.362 2.051 1.00 0.00 C ATOM 251 OD1 ASP A 19 15.751 0.475 2.508 1.00 0.00 O ATOM 252 OD2 ASP A 19 14.945 -1.579 2.338 1.00 0.00 O ATOM 0 H ASP A 19 10.904 0.422 1.520 1.00 0.00 H new ATOM 0 HA ASP A 19 12.774 0.742 2.690 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.388 -0.774 0.618 1.00 0.00 H new ATOM 0 HB3 ASP A 19 14.402 0.592 0.198 1.00 0.00 H new ATOM 257 N GLY A 20 14.599 2.807 1.725 1.00 0.00 N ATOM 258 CA GLY A 20 15.199 4.077 2.109 1.00 0.00 C ATOM 259 C GLY A 20 15.926 3.974 3.454 1.00 0.00 C ATOM 260 O GLY A 20 16.358 4.997 3.981 1.00 0.00 O ATOM 0 H GLY A 20 15.293 2.118 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 20 15.901 4.396 1.339 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.425 4.842 2.171 1.00 0.00 H new TER 264 GLY A 20