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+ 146:sc= 0.0972 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.24 K(o=1.2,f=-0.15) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.709 -6.766 4.348 1.00 0.00 N ATOM 2 CA GLY A 1 -12.331 -5.793 3.429 1.00 0.00 C ATOM 3 C GLY A 1 -11.286 -5.254 2.465 1.00 0.00 C ATOM 4 O GLY A 1 -10.105 -5.265 2.805 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.165 -6.703 5.281 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.828 -7.727 3.969 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.695 -6.555 4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.140 -6.269 2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.772 -4.974 3.997 1.00 0.00 H new ATOM 10 N LEU A 2 -11.714 -4.797 1.280 1.00 0.00 N ATOM 11 CA LEU A 2 -10.837 -4.485 0.144 1.00 0.00 C ATOM 12 C LEU A 2 -9.724 -3.479 0.457 1.00 0.00 C ATOM 13 O LEU A 2 -8.657 -3.563 -0.142 1.00 0.00 O ATOM 14 CB LEU A 2 -11.682 -4.038 -1.065 1.00 0.00 C ATOM 15 CG LEU A 2 -12.400 -2.677 -0.896 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.594 -1.511 -1.485 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.777 -2.714 -1.572 1.00 0.00 C ATOM 0 H LEU A 2 -12.700 -4.631 1.081 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.310 -5.408 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.035 -3.984 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.431 -4.804 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.505 -2.512 0.176 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.142 -0.580 -1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.629 -1.446 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.438 -1.678 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.271 -1.750 -1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.655 -2.922 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.385 -3.496 -1.117 1.00 0.00 H new ATOM 29 N PHE A 3 -9.927 -2.581 1.430 1.00 0.00 N ATOM 30 CA PHE A 3 -8.934 -1.606 1.866 1.00 0.00 C ATOM 31 C PHE A 3 -7.635 -2.308 2.234 1.00 0.00 C ATOM 32 O PHE A 3 -6.563 -1.978 1.741 1.00 0.00 O ATOM 33 CB PHE A 3 -9.488 -0.909 3.110 1.00 0.00 C ATOM 34 CG PHE A 3 -8.743 0.358 3.493 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.754 1.476 2.635 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.989 0.403 4.683 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.003 2.621 2.956 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.248 1.553 5.009 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.247 2.659 4.141 1.00 0.00 C ATOM 0 H PHE A 3 -10.806 -2.515 1.943 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.734 -0.893 1.066 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.536 -0.664 2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.455 -1.605 3.948 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.341 1.453 1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.980 -0.449 5.347 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.007 3.472 2.291 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.679 1.587 5.927 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.666 3.537 4.384 1.00 0.00 H new ATOM 49 N GLY A 4 -7.792 -3.342 3.053 1.00 0.00 N ATOM 50 CA GLY A 4 -6.728 -4.202 3.554 1.00 0.00 C ATOM 51 C GLY A 4 -6.006 -5.013 2.471 1.00 0.00 C ATOM 52 O GLY A 4 -5.012 -5.659 2.791 1.00 0.00 O ATOM 0 H GLY A 4 -8.710 -3.616 3.402 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.997 -3.587 4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.149 -4.891 4.287 1.00 0.00 H new ATOM 56 N ALA A 5 -6.477 -4.992 1.216 1.00 0.00 N ATOM 57 CA ALA A 5 -5.762 -5.568 0.077 1.00 0.00 C ATOM 58 C ALA A 5 -4.968 -4.513 -0.709 1.00 0.00 C ATOM 59 O ALA A 5 -4.056 -4.880 -1.449 1.00 0.00 O ATOM 60 CB ALA A 5 -6.759 -6.287 -0.840 1.00 0.00 C ATOM 0 H ALA A 5 -7.372 -4.571 0.965 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.035 -6.282 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.228 -6.717 -1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.257 -7.081 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.502 -5.575 -1.199 1.00 0.00 H new ATOM 66 N ILE A 6 -5.310 -3.225 -0.574 1.00 0.00 N ATOM 67 CA ILE A 6 -4.625 -2.087 -1.174 1.00 0.00 C ATOM 68 C ILE A 6 -4.033 -1.172 -0.109 1.00 0.00 C ATOM 69 O ILE A 6 -2.911 -1.410 0.325 1.00 0.00 O ATOM 70 CB ILE A 6 -5.480 -1.359 -2.230 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.958 -1.351 -1.831 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.307 -2.070 -3.568 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.826 -0.313 -2.547 1.00 0.00 C ATOM 0 H ILE A 6 -6.114 -2.941 -0.014 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.779 -2.475 -1.740 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.150 -0.323 -2.306 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.374 -2.341 -2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.026 -1.178 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.906 -1.567 -4.327 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.257 -2.046 -3.860 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.634 -3.106 -3.475 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.854 -0.391 -2.192 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.445 0.687 -2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.798 -0.494 -3.621 1.00 0.00 H new ATOM 85 N ALA A 7 -4.780 -0.126 0.259 1.00 0.00 N ATOM 86 CA ALA A 7 -4.440 1.034 1.064 1.00 0.00 C ATOM 87 C ALA A 7 -2.983 1.468 0.938 1.00 0.00 C ATOM 88 O ALA A 7 -2.688 2.311 0.096 1.00 0.00 O ATOM 89 CB ALA A 7 -4.880 0.803 2.514 1.00 0.00 C ATOM 0 H ALA A 7 -5.753 -0.075 -0.041 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.995 1.885 0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.623 1.675 3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.958 0.644 2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.372 -0.075 2.913 1.00 0.00 H new ATOM 95 N GLY A 8 -2.066 0.871 1.706 1.00 0.00 N ATOM 96 CA GLY A 8 -0.626 1.055 1.581 1.00 0.00 C ATOM 97 C GLY A 8 -0.113 0.916 0.142 1.00 0.00 C ATOM 98 O GLY A 8 0.810 1.628 -0.247 1.00 0.00 O ATOM 0 H GLY A 8 -2.319 0.226 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.360 2.042 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.119 0.325 2.211 1.00 0.00 H new ATOM 102 N PHE A 9 -0.754 0.098 -0.703 1.00 0.00 N ATOM 103 CA PHE A 9 -0.431 -0.011 -2.127 1.00 0.00 C ATOM 104 C PHE A 9 -0.651 1.285 -2.921 1.00 0.00 C ATOM 105 O PHE A 9 -0.257 1.378 -4.081 1.00 0.00 O ATOM 106 CB PHE A 9 -1.297 -1.121 -2.732 1.00 0.00 C ATOM 107 CG PHE A 9 -0.792 -1.649 -4.061 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.394 -2.405 -4.109 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.490 -1.367 -5.251 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.880 -2.879 -5.340 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.005 -1.843 -6.482 1.00 0.00 C ATOM 112 CZ PHE A 9 0.179 -2.601 -6.527 1.00 0.00 C ATOM 0 H PHE A 9 -1.518 -0.512 -0.412 1.00 0.00 H new ATOM 0 HA PHE A 9 0.634 -0.233 -2.197 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.355 -1.948 -2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.311 -0.743 -2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.932 -2.622 -3.198 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.399 -0.784 -5.218 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.792 -3.457 -5.374 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.542 -1.626 -7.394 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.549 -2.969 -7.472 1.00 0.00 H new ATOM 122 N ILE A 10 -1.295 2.279 -2.315 1.00 0.00 N ATOM 123 CA ILE A 10 -1.666 3.547 -2.909 1.00 0.00 C ATOM 124 C ILE A 10 -1.060 4.644 -2.042 1.00 0.00 C ATOM 125 O ILE A 10 -0.311 5.489 -2.523 1.00 0.00 O ATOM 126 CB ILE A 10 -3.208 3.630 -2.953 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.876 2.476 -3.733 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.640 4.969 -3.565 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.318 2.288 -3.259 1.00 0.00 C ATOM 0 H ILE A 10 -1.586 2.210 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.297 3.656 -3.929 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.544 3.545 -1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.861 2.692 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.313 1.554 -3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.728 5.022 -3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.253 5.788 -2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.246 5.050 -4.578 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.780 1.472 -3.815 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.323 2.051 -2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.880 3.207 -3.429 1.00 0.00 H new ATOM 141 N GLU A 11 -1.380 4.592 -0.750 1.00 0.00 N ATOM 142 CA GLU A 11 -0.944 5.515 0.287 1.00 0.00 C ATOM 143 C GLU A 11 0.579 5.481 0.499 1.00 0.00 C ATOM 144 O GLU A 11 1.110 6.421 1.085 1.00 0.00 O ATOM 145 CB GLU A 11 -1.715 5.183 1.579 1.00 0.00 C ATOM 146 CG GLU A 11 -3.220 5.506 1.452 1.00 0.00 C ATOM 147 CD GLU A 11 -4.105 4.655 2.371 1.00 0.00 C ATOM 148 OE1 GLU A 11 -3.797 4.567 3.579 1.00 0.00 O ATOM 149 OE2 GLU A 11 -5.099 4.099 1.849 1.00 0.00 O ATOM 0 H GLU A 11 -1.987 3.860 -0.381 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.167 6.536 -0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.589 4.126 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.292 5.748 2.410 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.378 6.560 1.681 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.531 5.354 0.418 1.00 0.00 H new ATOM 156 N ASN A 12 1.288 4.458 -0.007 1.00 0.00 N ATOM 157 CA ASN A 12 2.756 4.377 0.017 1.00 0.00 C ATOM 158 C ASN A 12 3.313 3.830 -1.304 1.00 0.00 C ATOM 159 O ASN A 12 4.406 4.214 -1.722 1.00 0.00 O ATOM 160 CB ASN A 12 3.234 3.468 1.159 1.00 0.00 C ATOM 161 CG ASN A 12 3.131 4.084 2.550 1.00 0.00 C ATOM 162 OD1 ASN A 12 3.598 5.191 2.786 1.00 0.00 O ATOM 163 ND2 ASN A 12 2.577 3.358 3.513 1.00 0.00 N ATOM 0 H ASN A 12 0.849 3.652 -0.451 1.00 0.00 H new ATOM 0 HA ASN A 12 3.124 5.392 0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.651 2.547 1.140 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.272 3.192 0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.536 3.721 4.466 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.192 2.438 3.301 1.00 0.00 H new ATOM 170 N GLY A 13 2.595 2.916 -1.964 1.00 0.00 N ATOM 171 CA GLY A 13 2.926 2.387 -3.278 1.00 0.00 C ATOM 172 C GLY A 13 3.910 1.231 -3.174 1.00 0.00 C ATOM 173 O GLY A 13 3.579 0.098 -3.514 1.00 0.00 O ATOM 0 H GLY A 13 1.740 2.515 -1.580 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.017 2.051 -3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.354 3.178 -3.894 1.00 0.00 H new ATOM 177 N ALA A 14 5.120 1.528 -2.696 1.00 0.00 N ATOM 178 CA ALA A 14 6.262 0.618 -2.709 1.00 0.00 C ATOM 179 C ALA A 14 6.704 0.324 -1.274 1.00 0.00 C ATOM 180 O ALA A 14 7.814 0.654 -0.854 1.00 0.00 O ATOM 181 CB ALA A 14 7.371 1.205 -3.591 1.00 0.00 C ATOM 0 H ALA A 14 5.336 2.433 -2.278 1.00 0.00 H new ATOM 0 HA ALA A 14 5.991 -0.342 -3.148 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.224 0.527 -3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.998 1.335 -4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.680 2.171 -3.192 1.00 0.00 H new ATOM 187 N GLU A 15 5.799 -0.267 -0.494 1.00 0.00 N ATOM 188 CA GLU A 15 6.021 -0.485 0.928 1.00 0.00 C ATOM 189 C GLU A 15 7.208 -1.415 1.173 1.00 0.00 C ATOM 190 O GLU A 15 7.415 -2.405 0.475 1.00 0.00 O ATOM 191 CB GLU A 15 4.754 -1.006 1.609 1.00 0.00 C ATOM 192 CG GLU A 15 3.680 0.083 1.545 1.00 0.00 C ATOM 193 CD GLU A 15 2.458 -0.193 2.415 1.00 0.00 C ATOM 194 OE1 GLU A 15 1.859 -1.279 2.263 1.00 0.00 O ATOM 195 OE2 GLU A 15 2.103 0.729 3.187 1.00 0.00 O ATOM 0 H GLU A 15 4.898 -0.605 -0.831 1.00 0.00 H new ATOM 0 HA GLU A 15 6.266 0.478 1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.404 -1.912 1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.963 -1.270 2.646 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.122 1.032 1.849 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.357 0.199 0.510 1.00 0.00 H new ATOM 202 N GLY A 16 8.019 -1.038 2.162 1.00 0.00 N ATOM 203 CA GLY A 16 9.264 -1.690 2.544 1.00 0.00 C ATOM 204 C GLY A 16 10.418 -1.375 1.596 1.00 0.00 C ATOM 205 O GLY A 16 11.574 -1.532 1.983 1.00 0.00 O ATOM 0 H GLY A 16 7.811 -0.228 2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.535 -1.380 3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.109 -2.769 2.573 1.00 0.00 H new ATOM 209 N MET A 17 10.122 -0.909 0.379 1.00 0.00 N ATOM 210 CA MET A 17 11.062 -0.351 -0.560 1.00 0.00 C ATOM 211 C MET A 17 11.470 1.068 -0.176 1.00 0.00 C ATOM 212 O MET A 17 12.606 1.458 -0.433 1.00 0.00 O ATOM 213 CB MET A 17 10.417 -0.370 -1.952 1.00 0.00 C ATOM 214 CG MET A 17 11.370 -1.036 -2.924 1.00 0.00 C ATOM 215 SD MET A 17 11.039 -0.749 -4.681 1.00 0.00 S ATOM 216 CE MET A 17 12.486 -1.596 -5.371 1.00 0.00 C ATOM 0 H MET A 17 9.168 -0.917 0.017 1.00 0.00 H new ATOM 0 HA MET A 17 11.972 -0.951 -0.556 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.471 -0.910 -1.922 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.194 0.646 -2.278 1.00 0.00 H new ATOM 0 HG2 MET A 17 12.381 -0.693 -2.704 1.00 0.00 H new ATOM 0 HG3 MET A 17 11.352 -2.111 -2.742 1.00 0.00 H new ATOM 0 HE1 MET A 17 12.463 -1.529 -6.459 1.00 0.00 H new ATOM 0 HE2 MET A 17 13.395 -1.125 -4.998 1.00 0.00 H new ATOM 0 HE3 MET A 17 12.471 -2.644 -5.072 1.00 0.00 H new ATOM 226 N ILE A 18 10.532 1.829 0.409 1.00 0.00 N ATOM 227 CA ILE A 18 10.700 3.241 0.765 1.00 0.00 C ATOM 228 C ILE A 18 11.926 3.390 1.663 1.00 0.00 C ATOM 229 O ILE A 18 12.846 4.153 1.378 1.00 0.00 O ATOM 230 CB ILE A 18 9.425 3.759 1.481 1.00 0.00 C ATOM 231 CG1 ILE A 18 8.108 3.523 0.717 1.00 0.00 C ATOM 232 CG2 ILE A 18 9.550 5.252 1.839 1.00 0.00 C ATOM 233 CD1 ILE A 18 8.194 3.882 -0.765 1.00 0.00 C ATOM 0 H ILE A 18 9.611 1.466 0.653 1.00 0.00 H new ATOM 0 HA ILE A 18 10.849 3.835 -0.137 1.00 0.00 H new ATOM 0 HB ILE A 18 9.365 3.156 2.387 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.823 2.475 0.814 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.317 4.112 1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.640 5.584 2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.402 5.397 2.503 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.696 5.833 0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.233 3.692 -1.242 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.448 4.937 -0.870 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.963 3.274 -1.243 1.00 0.00 H new ATOM 245 N ASP A 19 11.898 2.610 2.738 1.00 0.00 N ATOM 246 CA ASP A 19 12.918 2.507 3.768 1.00 0.00 C ATOM 247 C ASP A 19 13.062 1.021 4.084 1.00 0.00 C ATOM 248 O ASP A 19 12.255 0.463 4.830 1.00 0.00 O ATOM 249 CB ASP A 19 12.533 3.319 5.018 1.00 0.00 C ATOM 250 CG ASP A 19 12.842 4.809 4.876 1.00 0.00 C ATOM 251 OD1 ASP A 19 14.046 5.145 4.934 1.00 0.00 O ATOM 252 OD2 ASP A 19 11.872 5.592 4.753 1.00 0.00 O ATOM 0 H ASP A 19 11.107 1.992 2.923 1.00 0.00 H new ATOM 0 HA ASP A 19 13.866 2.922 3.425 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.469 3.191 5.215 1.00 0.00 H new ATOM 0 HB3 ASP A 19 13.067 2.923 5.882 1.00 0.00 H new ATOM 257 N GLY A 20 14.059 0.368 3.478 1.00 0.00 N ATOM 258 CA GLY A 20 14.365 -1.030 3.733 1.00 0.00 C ATOM 259 C GLY A 20 14.965 -1.696 2.501 1.00 0.00 C ATOM 260 O GLY A 20 16.119 -1.430 2.169 1.00 0.00 O ATOM 0 H GLY A 20 14.676 0.804 2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 20 15.063 -1.106 4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 20 13.457 -1.556 4.028 1.00 0.00 H new TER 264 GLY A 20