USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 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+ 128:sc= 0.111 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.753 K(o=0.75,f=-9.6!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.772 -8.077 4.972 1.00 0.00 N ATOM 2 CA GLY A 1 -9.810 -7.551 4.065 1.00 0.00 C ATOM 3 C GLY A 1 -9.165 -6.758 2.937 1.00 0.00 C ATOM 4 O GLY A 1 -8.039 -6.296 3.106 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.001 -7.814 5.952 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.734 -9.113 4.892 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.848 -7.675 4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.395 -8.373 3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.500 -6.915 4.619 1.00 0.00 H new ATOM 10 N LEU A 2 -9.873 -6.596 1.808 1.00 0.00 N ATOM 11 CA LEU A 2 -9.338 -6.048 0.553 1.00 0.00 C ATOM 12 C LEU A 2 -8.698 -4.661 0.685 1.00 0.00 C ATOM 13 O LEU A 2 -7.812 -4.331 -0.096 1.00 0.00 O ATOM 14 CB LEU A 2 -10.435 -6.055 -0.531 1.00 0.00 C ATOM 15 CG LEU A 2 -11.558 -5.009 -0.324 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.310 -3.718 -1.118 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.913 -5.589 -0.749 1.00 0.00 C ATOM 0 H LEU A 2 -10.859 -6.849 1.742 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.519 -6.704 0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.969 -5.880 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.884 -7.047 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.562 -4.765 0.738 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.126 -3.018 -0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.370 -3.269 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.258 -3.949 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.692 -4.842 -0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.876 -5.866 -1.803 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.135 -6.472 -0.149 1.00 0.00 H new ATOM 29 N PHE A 3 -9.078 -3.880 1.701 1.00 0.00 N ATOM 30 CA PHE A 3 -8.504 -2.574 2.008 1.00 0.00 C ATOM 31 C PHE A 3 -6.990 -2.684 2.137 1.00 0.00 C ATOM 32 O PHE A 3 -6.232 -1.939 1.524 1.00 0.00 O ATOM 33 CB PHE A 3 -9.082 -2.141 3.355 1.00 0.00 C ATOM 34 CG PHE A 3 -8.890 -0.672 3.677 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.743 0.294 3.110 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.844 -0.266 4.530 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.553 1.657 3.396 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.658 1.098 4.817 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.511 2.060 4.249 1.00 0.00 C ATOM 0 H PHE A 3 -9.817 -4.151 2.350 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.736 -1.859 1.218 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.148 -2.367 3.368 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.620 -2.736 4.143 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.545 -0.013 2.454 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.185 -1.003 4.964 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.209 2.396 2.960 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.859 1.407 5.475 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.366 3.108 4.468 1.00 0.00 H new ATOM 49 N GLY A 4 -6.584 -3.690 2.907 1.00 0.00 N ATOM 50 CA GLY A 4 -5.195 -4.040 3.173 1.00 0.00 C ATOM 51 C GLY A 4 -4.426 -4.543 1.947 1.00 0.00 C ATOM 52 O GLY A 4 -3.208 -4.668 2.036 1.00 0.00 O ATOM 0 H GLY A 4 -7.242 -4.308 3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.683 -3.166 3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.168 -4.809 3.945 1.00 0.00 H new ATOM 56 N ALA A 5 -5.095 -4.829 0.819 1.00 0.00 N ATOM 57 CA ALA A 5 -4.423 -5.119 -0.447 1.00 0.00 C ATOM 58 C ALA A 5 -4.172 -3.844 -1.265 1.00 0.00 C ATOM 59 O ALA A 5 -3.339 -3.867 -2.169 1.00 0.00 O ATOM 60 CB ALA A 5 -5.252 -6.118 -1.263 1.00 0.00 C ATOM 0 H ALA A 5 -6.113 -4.864 0.764 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.452 -5.557 -0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.745 -6.329 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.367 -7.043 -0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.235 -5.694 -1.468 1.00 0.00 H new ATOM 66 N ILE A 6 -4.887 -2.749 -0.969 1.00 0.00 N ATOM 67 CA ILE A 6 -4.721 -1.439 -1.582 1.00 0.00 C ATOM 68 C ILE A 6 -4.271 -0.412 -0.547 1.00 0.00 C ATOM 69 O ILE A 6 -3.103 -0.446 -0.176 1.00 0.00 O ATOM 70 CB ILE A 6 -5.928 -1.035 -2.452 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.241 -1.529 -1.849 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.709 -1.609 -3.848 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.495 -0.852 -2.410 1.00 0.00 C ATOM 0 H ILE A 6 -5.626 -2.761 -0.266 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.907 -1.487 -2.305 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.003 0.051 -2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.320 -2.604 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.212 -1.373 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.549 -1.339 -4.488 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.788 -1.204 -4.268 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.633 -2.695 -3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.379 -1.265 -1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.445 0.220 -2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.555 -1.029 -3.484 1.00 0.00 H new ATOM 85 N ALA A 7 -5.172 0.484 -0.122 1.00 0.00 N ATOM 86 CA ALA A 7 -5.004 1.688 0.691 1.00 0.00 C ATOM 87 C ALA A 7 -3.613 2.334 0.608 1.00 0.00 C ATOM 88 O ALA A 7 -3.443 3.276 -0.167 1.00 0.00 O ATOM 89 CB ALA A 7 -5.461 1.399 2.126 1.00 0.00 C ATOM 0 H ALA A 7 -6.153 0.363 -0.373 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.647 2.459 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.337 2.295 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.511 1.106 2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.860 0.591 2.543 1.00 0.00 H new ATOM 95 N GLY A 8 -2.613 1.801 1.323 1.00 0.00 N ATOM 96 CA GLY A 8 -1.204 2.163 1.201 1.00 0.00 C ATOM 97 C GLY A 8 -0.701 2.223 -0.248 1.00 0.00 C ATOM 98 O GLY A 8 0.186 3.020 -0.547 1.00 0.00 O ATOM 0 H GLY A 8 -2.774 1.080 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.046 3.134 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.604 1.440 1.754 1.00 0.00 H new ATOM 102 N PHE A 9 -1.283 1.437 -1.164 1.00 0.00 N ATOM 103 CA PHE A 9 -0.985 1.476 -2.592 1.00 0.00 C ATOM 104 C PHE A 9 -1.345 2.813 -3.256 1.00 0.00 C ATOM 105 O PHE A 9 -0.806 3.152 -4.305 1.00 0.00 O ATOM 106 CB PHE A 9 -1.765 0.355 -3.282 1.00 0.00 C ATOM 107 CG PHE A 9 -1.293 0.103 -4.696 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.041 -0.501 -4.912 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.063 0.539 -5.791 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.437 -0.680 -6.220 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.585 0.358 -7.099 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.338 -0.256 -7.315 1.00 0.00 C ATOM 0 H PHE A 9 -1.989 0.742 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 9 0.092 1.350 -2.700 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.666 -0.562 -2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.825 0.610 -3.297 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.553 -0.827 -4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.020 1.012 -5.625 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.399 -1.143 -6.385 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.175 0.691 -7.940 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.025 -0.402 -8.322 1.00 0.00 H new ATOM 122 N ILE A 10 -2.268 3.564 -2.658 1.00 0.00 N ATOM 123 CA ILE A 10 -2.781 4.830 -3.158 1.00 0.00 C ATOM 124 C ILE A 10 -2.260 5.959 -2.267 1.00 0.00 C ATOM 125 O ILE A 10 -1.916 7.025 -2.772 1.00 0.00 O ATOM 126 CB ILE A 10 -4.324 4.756 -3.215 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.799 3.646 -4.184 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.928 6.084 -3.683 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.265 2.404 -3.427 1.00 0.00 C ATOM 0 H ILE A 10 -2.695 3.291 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.434 5.035 -4.171 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.660 4.532 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.614 4.024 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.986 3.378 -4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.014 5.999 -3.712 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.644 6.877 -2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.556 6.322 -4.679 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.591 1.645 -4.138 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.442 2.011 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.095 2.668 -2.771 1.00 0.00 H new ATOM 141 N GLU A 11 -2.153 5.716 -0.957 1.00 0.00 N ATOM 142 CA GLU A 11 -1.554 6.659 -0.015 1.00 0.00 C ATOM 143 C GLU A 11 -0.043 6.820 -0.256 1.00 0.00 C ATOM 144 O GLU A 11 0.513 7.855 0.107 1.00 0.00 O ATOM 145 CB GLU A 11 -1.842 6.207 1.426 1.00 0.00 C ATOM 146 CG GLU A 11 -3.345 6.209 1.756 1.00 0.00 C ATOM 147 CD GLU A 11 -3.633 5.526 3.095 1.00 0.00 C ATOM 148 OE1 GLU A 11 -3.731 4.278 3.091 1.00 0.00 O ATOM 149 OE2 GLU A 11 -3.770 6.256 4.101 1.00 0.00 O ATOM 0 H GLU A 11 -2.482 4.855 -0.521 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.006 7.638 -0.175 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.442 5.204 1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.320 6.865 2.121 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.709 7.236 1.786 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.892 5.700 0.963 1.00 0.00 H new ATOM 156 N ASN A 12 0.619 5.843 -0.896 1.00 0.00 N ATOM 157 CA ASN A 12 2.008 5.936 -1.333 1.00 0.00 C ATOM 158 C ASN A 12 2.206 5.146 -2.623 1.00 0.00 C ATOM 159 O ASN A 12 2.644 5.700 -3.628 1.00 0.00 O ATOM 160 CB ASN A 12 2.960 5.381 -0.260 1.00 0.00 C ATOM 161 CG ASN A 12 4.399 5.401 -0.780 1.00 0.00 C ATOM 162 OD1 ASN A 12 4.840 4.474 -1.455 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.164 6.434 -0.478 1.00 0.00 N ATOM 0 H ASN A 12 0.187 4.948 -1.126 1.00 0.00 H new ATOM 0 HA ASN A 12 2.235 6.989 -1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.884 5.977 0.649 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.673 4.363 0.002 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.129 6.467 -0.806 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.790 7.199 0.083 1.00 0.00 H new ATOM 170 N GLY A 13 1.953 3.836 -2.551 1.00 0.00 N ATOM 171 CA GLY A 13 2.401 2.863 -3.524 1.00 0.00 C ATOM 172 C GLY A 13 3.046 1.667 -2.832 1.00 0.00 C ATOM 173 O GLY A 13 2.500 0.568 -2.901 1.00 0.00 O ATOM 0 H GLY A 13 1.415 3.422 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.557 2.529 -4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.116 3.325 -4.205 1.00 0.00 H new ATOM 177 N ALA A 14 4.213 1.863 -2.200 1.00 0.00 N ATOM 178 CA ALA A 14 5.056 0.759 -1.735 1.00 0.00 C ATOM 179 C ALA A 14 5.998 1.072 -0.555 1.00 0.00 C ATOM 180 O ALA A 14 6.723 0.162 -0.146 1.00 0.00 O ATOM 181 CB ALA A 14 5.875 0.251 -2.934 1.00 0.00 C ATOM 0 H ALA A 14 4.595 2.787 -1.999 1.00 0.00 H new ATOM 0 HA ALA A 14 4.375 0.007 -1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.513 -0.573 -2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.199 -0.095 -3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.494 1.060 -3.321 1.00 0.00 H new ATOM 187 N GLU A 15 6.052 2.304 -0.019 1.00 0.00 N ATOM 188 CA GLU A 15 7.036 2.652 1.019 1.00 0.00 C ATOM 189 C GLU A 15 6.993 1.692 2.216 1.00 0.00 C ATOM 190 O GLU A 15 5.935 1.202 2.613 1.00 0.00 O ATOM 191 CB GLU A 15 6.949 4.123 1.461 1.00 0.00 C ATOM 192 CG GLU A 15 5.718 4.484 2.316 1.00 0.00 C ATOM 193 CD GLU A 15 5.736 5.954 2.759 1.00 0.00 C ATOM 194 OE1 GLU A 15 6.482 6.257 3.715 1.00 0.00 O ATOM 195 OE2 GLU A 15 5.011 6.764 2.131 1.00 0.00 O ATOM 0 H GLU A 15 5.431 3.069 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 15 8.012 2.530 0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.848 4.369 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.950 4.753 0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.810 4.289 1.745 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.686 3.841 3.195 1.00 0.00 H new ATOM 202 N GLY A 16 8.173 1.401 2.767 1.00 0.00 N ATOM 203 CA GLY A 16 8.409 0.450 3.835 1.00 0.00 C ATOM 204 C GLY A 16 8.917 -0.874 3.290 1.00 0.00 C ATOM 205 O GLY A 16 9.769 -1.507 3.910 1.00 0.00 O ATOM 0 H GLY A 16 9.033 1.853 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.135 0.860 4.537 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.486 0.287 4.391 1.00 0.00 H new ATOM 209 N MET A 17 8.434 -1.283 2.113 1.00 0.00 N ATOM 210 CA MET A 17 8.899 -2.467 1.437 1.00 0.00 C ATOM 211 C MET A 17 10.305 -2.245 0.887 1.00 0.00 C ATOM 212 O MET A 17 11.145 -3.141 0.953 1.00 0.00 O ATOM 213 CB MET A 17 7.912 -2.786 0.304 1.00 0.00 C ATOM 214 CG MET A 17 7.586 -4.265 0.374 1.00 0.00 C ATOM 215 SD MET A 17 6.835 -4.970 -1.115 1.00 0.00 S ATOM 216 CE MET A 17 6.781 -6.709 -0.612 1.00 0.00 C ATOM 0 H MET A 17 7.700 -0.785 1.608 1.00 0.00 H new ATOM 0 HA MET A 17 8.948 -3.306 2.131 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.005 -2.190 0.408 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.348 -2.537 -0.663 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.504 -4.812 0.590 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.911 -4.431 1.214 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.343 -7.306 -1.412 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.793 -7.061 -0.409 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.174 -6.809 0.288 1.00 0.00 H new ATOM 226 N ILE A 18 10.553 -1.040 0.362 1.00 0.00 N ATOM 227 CA ILE A 18 11.843 -0.672 -0.228 1.00 0.00 C ATOM 228 C ILE A 18 12.875 -0.616 0.900 1.00 0.00 C ATOM 229 O ILE A 18 13.963 -1.177 0.800 1.00 0.00 O ATOM 230 CB ILE A 18 11.758 0.685 -0.972 1.00 0.00 C ATOM 231 CG1 ILE A 18 10.663 0.715 -2.065 1.00 0.00 C ATOM 232 CG2 ILE A 18 13.109 1.038 -1.624 1.00 0.00 C ATOM 233 CD1 ILE A 18 9.392 1.406 -1.572 1.00 0.00 C ATOM 0 H ILE A 18 9.862 -0.291 0.335 1.00 0.00 H new ATOM 0 HA ILE A 18 12.136 -1.415 -0.970 1.00 0.00 H new ATOM 0 HB ILE A 18 11.496 1.420 -0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.042 1.234 -2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.428 -0.304 -2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 18 13.025 1.994 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.877 1.108 -0.854 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.381 0.262 -2.339 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.647 1.407 -2.367 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.999 0.871 -0.707 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.623 2.433 -1.289 1.00 0.00 H new ATOM 245 N ASP A 19 12.483 0.038 1.991 1.00 0.00 N ATOM 246 CA ASP A 19 13.233 0.435 3.176 1.00 0.00 C ATOM 247 C ASP A 19 13.732 -0.753 4.020 1.00 0.00 C ATOM 248 O ASP A 19 14.269 -0.549 5.108 1.00 0.00 O ATOM 249 CB ASP A 19 12.323 1.367 4.005 1.00 0.00 C ATOM 250 CG ASP A 19 11.678 2.478 3.160 1.00 0.00 C ATOM 251 OD1 ASP A 19 10.770 2.127 2.360 1.00 0.00 O ATOM 252 OD2 ASP A 19 12.116 3.639 3.289 1.00 0.00 O ATOM 0 H ASP A 19 11.512 0.338 2.072 1.00 0.00 H new ATOM 0 HA ASP A 19 14.141 0.947 2.859 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.539 0.775 4.478 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.908 1.819 4.806 1.00 0.00 H new ATOM 257 N GLY A 20 13.571 -1.989 3.531 1.00 0.00 N ATOM 258 CA GLY A 20 14.049 -3.201 4.179 1.00 0.00 C ATOM 259 C GLY A 20 14.195 -4.377 3.213 1.00 0.00 C ATOM 260 O GLY A 20 15.138 -5.156 3.360 1.00 0.00 O ATOM 0 H GLY A 20 13.091 -2.171 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 20 15.013 -3.000 4.647 1.00 0.00 H new ATOM 0 HA3 GLY A 20 13.359 -3.476 4.976 1.00 0.00 H new TER 264 GLY A 20