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+ -100:sc= 0.106 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.08 K(o=1.1,f=-0.19) USER MOD Single : A 17 MET CE :methyl 165:sc= -0.0352 (180deg=-0.303) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.426 -5.806 3.917 1.00 0.00 N ATOM 2 CA GLY A 1 -13.833 -5.178 2.646 1.00 0.00 C ATOM 3 C GLY A 1 -12.610 -4.892 1.788 1.00 0.00 C ATOM 4 O GLY A 1 -11.518 -4.757 2.338 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.573 -6.834 3.859 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.420 -5.610 4.095 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.997 -5.418 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.517 -5.835 2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.371 -4.252 2.845 1.00 0.00 H new ATOM 10 N LEU A 2 -12.793 -4.792 0.462 1.00 0.00 N ATOM 11 CA LEU A 2 -11.715 -4.730 -0.537 1.00 0.00 C ATOM 12 C LEU A 2 -10.691 -3.613 -0.303 1.00 0.00 C ATOM 13 O LEU A 2 -9.546 -3.744 -0.722 1.00 0.00 O ATOM 14 CB LEU A 2 -12.319 -4.639 -1.953 1.00 0.00 C ATOM 15 CG LEU A 2 -12.964 -3.273 -2.294 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.002 -2.334 -3.037 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.208 -3.475 -3.168 1.00 0.00 C ATOM 0 H LEU A 2 -13.722 -4.751 0.043 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.148 -5.655 -0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.536 -4.848 -2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.072 -5.419 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.229 -2.813 -1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.506 -1.392 -3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.126 -2.144 -2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.690 -2.799 -3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.651 -2.506 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.925 -3.975 -4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.934 -4.087 -2.632 1.00 0.00 H new ATOM 29 N PHE A 3 -11.071 -2.554 0.418 1.00 0.00 N ATOM 30 CA PHE A 3 -10.210 -1.436 0.783 1.00 0.00 C ATOM 31 C PHE A 3 -8.950 -1.942 1.473 1.00 0.00 C ATOM 32 O PHE A 3 -7.833 -1.564 1.134 1.00 0.00 O ATOM 33 CB PHE A 3 -11.003 -0.586 1.776 1.00 0.00 C ATOM 34 CG PHE A 3 -10.458 0.813 1.980 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.691 1.808 1.011 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.698 1.118 3.127 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.168 3.101 1.188 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.179 2.413 3.304 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.411 3.403 2.334 1.00 0.00 C ATOM 0 H PHE A 3 -12.021 -2.453 0.774 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.917 -0.872 -0.102 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -12.034 -0.514 1.431 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.024 -1.098 2.738 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.272 1.577 0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.514 0.357 3.871 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.348 3.863 0.444 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.602 2.647 4.186 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.008 4.396 2.469 1.00 0.00 H new ATOM 49 N GLY A 4 -9.176 -2.862 2.407 1.00 0.00 N ATOM 50 CA GLY A 4 -8.149 -3.529 3.197 1.00 0.00 C ATOM 51 C GLY A 4 -7.201 -4.414 2.381 1.00 0.00 C ATOM 52 O GLY A 4 -6.182 -4.831 2.923 1.00 0.00 O ATOM 0 H GLY A 4 -10.118 -3.175 2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.562 -2.774 3.720 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.633 -4.141 3.958 1.00 0.00 H new ATOM 56 N ALA A 5 -7.509 -4.706 1.108 1.00 0.00 N ATOM 57 CA ALA A 5 -6.587 -5.388 0.202 1.00 0.00 C ATOM 58 C ALA A 5 -5.715 -4.402 -0.588 1.00 0.00 C ATOM 59 O ALA A 5 -4.696 -4.815 -1.138 1.00 0.00 O ATOM 60 CB ALA A 5 -7.373 -6.277 -0.767 1.00 0.00 C ATOM 0 H ALA A 5 -8.406 -4.474 0.682 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.921 -5.999 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.681 -6.783 -1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.938 -7.019 -0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.060 -5.663 -1.348 1.00 0.00 H new ATOM 66 N ILE A 6 -6.109 -3.123 -0.662 1.00 0.00 N ATOM 67 CA ILE A 6 -5.367 -2.055 -1.315 1.00 0.00 C ATOM 68 C ILE A 6 -4.941 -1.004 -0.293 1.00 0.00 C ATOM 69 O ILE A 6 -4.005 -1.269 0.452 1.00 0.00 O ATOM 70 CB ILE A 6 -6.072 -1.513 -2.573 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.589 -1.492 -2.397 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.674 -2.394 -3.753 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.333 -0.626 -3.419 1.00 0.00 C ATOM 0 H ILE A 6 -6.985 -2.801 -0.252 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.442 -2.466 -1.720 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.763 -0.483 -2.751 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.964 -2.513 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.821 -1.131 -1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.161 -2.031 -4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.592 -2.360 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.984 -3.421 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.404 -0.668 -3.221 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.990 0.406 -3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.135 -0.998 -4.424 1.00 0.00 H new ATOM 85 N ALA A 7 -5.602 0.162 -0.289 1.00 0.00 N ATOM 86 CA ALA A 7 -5.333 1.410 0.420 1.00 0.00 C ATOM 87 C ALA A 7 -3.851 1.669 0.737 1.00 0.00 C ATOM 88 O ALA A 7 -3.199 2.391 -0.019 1.00 0.00 O ATOM 89 CB ALA A 7 -6.249 1.499 1.647 1.00 0.00 C ATOM 0 H ALA A 7 -6.444 0.258 -0.857 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.571 2.229 -0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.053 2.429 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.290 1.478 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.056 0.654 2.308 1.00 0.00 H new ATOM 95 N GLY A 8 -3.300 1.029 1.777 1.00 0.00 N ATOM 96 CA GLY A 8 -1.870 0.965 2.072 1.00 0.00 C ATOM 97 C GLY A 8 -1.002 0.661 0.841 1.00 0.00 C ATOM 98 O GLY A 8 0.124 1.148 0.751 1.00 0.00 O ATOM 0 H GLY A 8 -3.864 0.523 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.554 1.914 2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.697 0.198 2.827 1.00 0.00 H new ATOM 102 N PHE A 9 -1.528 -0.093 -0.134 1.00 0.00 N ATOM 103 CA PHE A 9 -0.897 -0.345 -1.424 1.00 0.00 C ATOM 104 C PHE A 9 -0.588 0.945 -2.191 1.00 0.00 C ATOM 105 O PHE A 9 0.460 1.058 -2.821 1.00 0.00 O ATOM 106 CB PHE A 9 -1.817 -1.227 -2.273 1.00 0.00 C ATOM 107 CG PHE A 9 -1.134 -1.762 -3.514 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.210 -2.818 -3.403 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.379 -1.175 -4.770 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.466 -3.287 -4.542 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.704 -1.645 -5.910 1.00 0.00 C ATOM 112 CZ PHE A 9 0.219 -2.701 -5.797 1.00 0.00 C ATOM 0 H PHE A 9 -2.432 -0.556 -0.038 1.00 0.00 H new ATOM 0 HA PHE A 9 0.052 -0.845 -1.230 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.170 -2.063 -1.669 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.695 -0.652 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.020 -3.269 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.086 -0.363 -4.858 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.175 -4.097 -4.454 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.894 -1.195 -6.873 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.738 -3.061 -6.673 1.00 0.00 H new ATOM 122 N ILE A 10 -1.515 1.902 -2.157 1.00 0.00 N ATOM 123 CA ILE A 10 -1.409 3.181 -2.839 1.00 0.00 C ATOM 124 C ILE A 10 -0.661 4.169 -1.942 1.00 0.00 C ATOM 125 O ILE A 10 0.161 4.939 -2.433 1.00 0.00 O ATOM 126 CB ILE A 10 -2.825 3.681 -3.223 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.551 2.701 -4.178 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.744 5.043 -3.922 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.566 1.819 -3.450 1.00 0.00 C ATOM 0 H ILE A 10 -2.386 1.800 -1.636 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.840 3.080 -3.763 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.387 3.756 -2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.060 3.268 -4.957 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.814 2.069 -4.674 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.748 5.378 -4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.283 5.769 -3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.144 4.952 -4.827 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.046 1.151 -4.165 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.056 1.229 -2.689 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.321 2.447 -2.977 1.00 0.00 H new ATOM 141 N GLU A 11 -0.923 4.136 -0.632 1.00 0.00 N ATOM 142 CA GLU A 11 -0.262 5.007 0.339 1.00 0.00 C ATOM 143 C GLU A 11 1.239 4.692 0.451 1.00 0.00 C ATOM 144 O GLU A 11 2.017 5.559 0.858 1.00 0.00 O ATOM 145 CB GLU A 11 -0.953 4.865 1.703 1.00 0.00 C ATOM 146 CG GLU A 11 -2.415 5.349 1.693 1.00 0.00 C ATOM 147 CD GLU A 11 -3.200 4.825 2.901 1.00 0.00 C ATOM 148 OE1 GLU A 11 -2.795 5.147 4.039 1.00 0.00 O ATOM 149 OE2 GLU A 11 -4.203 4.113 2.670 1.00 0.00 O ATOM 0 H GLU A 11 -1.603 3.500 -0.215 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.348 6.038 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.925 3.820 2.011 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.394 5.432 2.448 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.436 6.439 1.691 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.900 5.019 0.774 1.00 0.00 H new ATOM 156 N ASN A 12 1.663 3.473 0.081 1.00 0.00 N ATOM 157 CA ASN A 12 3.074 3.103 -0.017 1.00 0.00 C ATOM 158 C ASN A 12 3.298 1.848 -0.856 1.00 0.00 C ATOM 159 O ASN A 12 4.128 1.865 -1.761 1.00 0.00 O ATOM 160 CB ASN A 12 3.682 2.899 1.385 1.00 0.00 C ATOM 161 CG ASN A 12 4.889 3.802 1.579 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.020 3.342 1.665 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.658 5.107 1.618 1.00 0.00 N ATOM 0 H ASN A 12 1.026 2.714 -0.160 1.00 0.00 H new ATOM 0 HA ASN A 12 3.574 3.931 -0.520 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.933 3.114 2.147 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.976 1.857 1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.435 5.760 1.722 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.703 5.458 1.544 1.00 0.00 H new ATOM 170 N GLY A 13 2.637 0.741 -0.496 1.00 0.00 N ATOM 171 CA GLY A 13 2.732 -0.582 -1.118 1.00 0.00 C ATOM 172 C GLY A 13 4.100 -1.274 -1.073 1.00 0.00 C ATOM 173 O GLY A 13 4.153 -2.488 -1.258 1.00 0.00 O ATOM 0 H GLY A 13 1.982 0.747 0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.005 -1.236 -0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.434 -0.488 -2.162 1.00 0.00 H new ATOM 177 N ALA A 14 5.191 -0.542 -0.831 1.00 0.00 N ATOM 178 CA ALA A 14 6.565 -1.008 -0.971 1.00 0.00 C ATOM 179 C ALA A 14 7.447 -0.488 0.173 1.00 0.00 C ATOM 180 O ALA A 14 8.616 -0.160 -0.035 1.00 0.00 O ATOM 181 CB ALA A 14 7.078 -0.578 -2.352 1.00 0.00 C ATOM 0 H ALA A 14 5.134 0.428 -0.521 1.00 0.00 H new ATOM 0 HA ALA A 14 6.604 -2.095 -0.903 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.106 -0.916 -2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.452 -1.020 -3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.041 0.508 -2.432 1.00 0.00 H new ATOM 187 N GLU A 15 6.893 -0.377 1.384 1.00 0.00 N ATOM 188 CA GLU A 15 7.650 0.053 2.556 1.00 0.00 C ATOM 189 C GLU A 15 8.906 -0.822 2.696 1.00 0.00 C ATOM 190 O GLU A 15 8.852 -2.044 2.546 1.00 0.00 O ATOM 191 CB GLU A 15 6.815 -0.045 3.835 1.00 0.00 C ATOM 192 CG GLU A 15 5.436 0.629 3.786 1.00 0.00 C ATOM 193 CD GLU A 15 4.603 0.294 5.026 1.00 0.00 C ATOM 194 OE1 GLU A 15 4.819 0.953 6.067 1.00 0.00 O ATOM 195 OE2 GLU A 15 3.756 -0.621 4.910 1.00 0.00 O ATOM 0 H GLU A 15 5.912 -0.582 1.576 1.00 0.00 H new ATOM 0 HA GLU A 15 7.928 1.098 2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.675 -1.099 4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.385 0.395 4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.560 1.709 3.711 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.904 0.307 2.891 1.00 0.00 H new ATOM 202 N GLY A 16 10.048 -0.184 2.934 1.00 0.00 N ATOM 203 CA GLY A 16 11.371 -0.782 2.993 1.00 0.00 C ATOM 204 C GLY A 16 12.117 -0.573 1.684 1.00 0.00 C ATOM 205 O GLY A 16 13.314 -0.301 1.690 1.00 0.00 O ATOM 0 H GLY A 16 10.072 0.822 3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.938 -0.342 3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.284 -1.848 3.201 1.00 0.00 H new ATOM 209 N MET A 17 11.408 -0.642 0.557 1.00 0.00 N ATOM 210 CA MET A 17 11.895 -0.297 -0.753 1.00 0.00 C ATOM 211 C MET A 17 12.026 1.218 -0.886 1.00 0.00 C ATOM 212 O MET A 17 12.949 1.700 -1.535 1.00 0.00 O ATOM 213 CB MET A 17 10.878 -0.831 -1.770 1.00 0.00 C ATOM 214 CG MET A 17 11.647 -1.478 -2.892 1.00 0.00 C ATOM 215 SD MET A 17 10.704 -1.882 -4.391 1.00 0.00 S ATOM 216 CE MET A 17 10.220 -0.226 -4.957 1.00 0.00 C ATOM 0 H MET A 17 10.437 -0.955 0.546 1.00 0.00 H new ATOM 0 HA MET A 17 12.879 -0.732 -0.925 1.00 0.00 H new ATOM 0 HB2 MET A 17 10.209 -1.552 -1.299 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.256 -0.021 -2.150 1.00 0.00 H new ATOM 0 HG2 MET A 17 12.465 -0.815 -3.172 1.00 0.00 H new ATOM 0 HG3 MET A 17 12.096 -2.396 -2.513 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.873 -0.281 -5.989 1.00 0.00 H new ATOM 0 HE2 MET A 17 9.418 0.155 -4.324 1.00 0.00 H new ATOM 0 HE3 MET A 17 11.078 0.444 -4.898 1.00 0.00 H new ATOM 226 N ILE A 18 11.103 1.948 -0.248 1.00 0.00 N ATOM 227 CA ILE A 18 11.165 3.399 -0.092 1.00 0.00 C ATOM 228 C ILE A 18 12.438 3.743 0.696 1.00 0.00 C ATOM 229 O ILE A 18 13.188 4.643 0.326 1.00 0.00 O ATOM 230 CB ILE A 18 9.861 3.897 0.597 1.00 0.00 C ATOM 231 CG1 ILE A 18 8.700 4.112 -0.399 1.00 0.00 C ATOM 232 CG2 ILE A 18 10.044 5.242 1.330 1.00 0.00 C ATOM 233 CD1 ILE A 18 8.180 2.877 -1.130 1.00 0.00 C ATOM 0 H ILE A 18 10.276 1.534 0.182 1.00 0.00 H new ATOM 0 HA ILE A 18 11.223 3.908 -1.054 1.00 0.00 H new ATOM 0 HB ILE A 18 9.625 3.100 1.303 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.867 4.562 0.142 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.023 4.837 -1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.101 5.537 1.790 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.806 5.135 2.102 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.354 6.006 0.617 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.368 3.164 -1.798 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.987 2.432 -1.712 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.813 2.152 -0.404 1.00 0.00 H new ATOM 245 N ASP A 19 12.645 3.036 1.806 1.00 0.00 N ATOM 246 CA ASP A 19 13.541 3.420 2.887 1.00 0.00 C ATOM 247 C ASP A 19 14.976 2.945 2.642 1.00 0.00 C ATOM 248 O ASP A 19 15.922 3.564 3.125 1.00 0.00 O ATOM 249 CB ASP A 19 13.009 2.804 4.197 1.00 0.00 C ATOM 250 CG ASP A 19 11.502 3.020 4.395 1.00 0.00 C ATOM 251 OD1 ASP A 19 10.735 2.356 3.651 1.00 0.00 O ATOM 252 OD2 ASP A 19 11.140 3.849 5.255 1.00 0.00 O ATOM 0 H ASP A 19 12.174 2.148 1.980 1.00 0.00 H new ATOM 0 HA ASP A 19 13.567 4.508 2.947 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.220 1.735 4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 19 13.546 3.238 5.040 1.00 0.00 H new ATOM 257 N GLY A 20 15.145 1.834 1.915 1.00 0.00 N ATOM 258 CA GLY A 20 16.391 1.081 1.861 1.00 0.00 C ATOM 259 C GLY A 20 17.406 1.580 0.834 1.00 0.00 C ATOM 260 O GLY A 20 18.515 1.049 0.796 1.00 0.00 O ATOM 0 H GLY A 20 14.404 1.432 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.854 1.104 2.847 1.00 0.00 H new ATOM 0 HA3 GLY A 20 16.158 0.039 1.642 1.00 0.00 H new TER 264 GLY A 20