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+ -109:sc= 0.114 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.23 K(o=1.2,f=-0.061) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.489 -8.094 4.983 1.00 0.00 N ATOM 2 CA GLY A 1 -9.601 -7.288 4.443 1.00 0.00 C ATOM 3 C GLY A 1 -9.096 -6.381 3.329 1.00 0.00 C ATOM 4 O GLY A 1 -7.903 -6.088 3.298 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.607 -9.086 4.694 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.587 -7.731 4.615 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.489 -8.033 6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.384 -7.943 4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.045 -6.689 5.238 1.00 0.00 H new ATOM 10 N LEU A 2 -9.991 -5.941 2.433 1.00 0.00 N ATOM 11 CA LEU A 2 -9.649 -5.258 1.177 1.00 0.00 C ATOM 12 C LEU A 2 -8.808 -3.987 1.347 1.00 0.00 C ATOM 13 O LEU A 2 -8.073 -3.627 0.434 1.00 0.00 O ATOM 14 CB LEU A 2 -10.930 -4.974 0.370 1.00 0.00 C ATOM 15 CG LEU A 2 -11.821 -3.846 0.947 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.559 -2.493 0.268 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.304 -4.199 0.776 1.00 0.00 C ATOM 0 H LEU A 2 -10.996 -6.053 2.565 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.005 -5.943 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.650 -4.711 -0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.518 -5.890 0.313 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.569 -3.757 2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.207 -1.734 0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.517 -2.208 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.767 -2.575 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.918 -3.397 1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.529 -4.323 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.520 -5.128 1.304 1.00 0.00 H new ATOM 29 N PHE A 3 -8.852 -3.343 2.518 1.00 0.00 N ATOM 30 CA PHE A 3 -8.011 -2.200 2.853 1.00 0.00 C ATOM 31 C PHE A 3 -6.545 -2.555 2.636 1.00 0.00 C ATOM 32 O PHE A 3 -5.817 -1.886 1.912 1.00 0.00 O ATOM 33 CB PHE A 3 -8.241 -1.877 4.330 1.00 0.00 C ATOM 34 CG PHE A 3 -7.733 -0.509 4.742 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.492 0.640 4.448 1.00 0.00 C ATOM 36 CD2 PHE A 3 -6.482 -0.377 5.377 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.999 1.915 4.781 1.00 0.00 C ATOM 38 CE2 PHE A 3 -5.993 0.898 5.711 1.00 0.00 C ATOM 39 CZ PHE A 3 -6.748 2.044 5.408 1.00 0.00 C ATOM 0 H PHE A 3 -9.487 -3.610 3.270 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.260 -1.346 2.224 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.308 -1.938 4.544 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.750 -2.636 4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.454 0.542 3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.898 -1.256 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.582 2.795 4.555 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -5.036 0.997 6.201 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.367 3.023 5.657 1.00 0.00 H new ATOM 49 N GLY A 4 -6.165 -3.684 3.226 1.00 0.00 N ATOM 50 CA GLY A 4 -4.840 -4.282 3.130 1.00 0.00 C ATOM 51 C GLY A 4 -4.477 -4.793 1.731 1.00 0.00 C ATOM 52 O GLY A 4 -3.342 -5.219 1.543 1.00 0.00 O ATOM 0 H GLY A 4 -6.800 -4.230 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.099 -3.545 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.777 -5.111 3.834 1.00 0.00 H new ATOM 56 N ALA A 5 -5.401 -4.763 0.758 1.00 0.00 N ATOM 57 CA ALA A 5 -5.103 -5.043 -0.645 1.00 0.00 C ATOM 58 C ALA A 5 -4.815 -3.764 -1.445 1.00 0.00 C ATOM 59 O ALA A 5 -4.343 -3.859 -2.573 1.00 0.00 O ATOM 60 CB ALA A 5 -6.268 -5.812 -1.274 1.00 0.00 C ATOM 0 H ALA A 5 -6.382 -4.541 0.930 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.199 -5.650 -0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.044 -6.020 -2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.414 -6.751 -0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.176 -5.213 -1.210 1.00 0.00 H new ATOM 66 N ILE A 6 -5.119 -2.585 -0.891 1.00 0.00 N ATOM 67 CA ILE A 6 -4.710 -1.273 -1.378 1.00 0.00 C ATOM 68 C ILE A 6 -3.813 -0.561 -0.376 1.00 0.00 C ATOM 69 O ILE A 6 -2.604 -0.760 -0.421 1.00 0.00 O ATOM 70 CB ILE A 6 -5.888 -0.433 -1.906 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.152 -0.677 -1.080 1.00 0.00 C ATOM 72 CG2 ILE A 6 -6.128 -0.823 -3.357 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.265 0.362 -1.253 1.00 0.00 C ATOM 0 H ILE A 6 -5.687 -2.523 -0.046 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.090 -1.427 -2.261 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.646 0.627 -1.828 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.551 -1.658 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.875 -0.715 -0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.959 -0.242 -3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.230 -0.622 -3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.367 -1.885 -3.414 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.114 0.094 -0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.894 1.345 -0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.580 0.387 -2.296 1.00 0.00 H new ATOM 85 N ALA A 7 -4.416 0.278 0.471 1.00 0.00 N ATOM 86 CA ALA A 7 -3.851 1.259 1.382 1.00 0.00 C ATOM 87 C ALA A 7 -2.491 1.803 0.933 1.00 0.00 C ATOM 88 O ALA A 7 -2.451 2.813 0.231 1.00 0.00 O ATOM 89 CB ALA A 7 -3.865 0.680 2.803 1.00 0.00 C ATOM 0 H ALA A 7 -5.434 0.280 0.536 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.477 2.151 1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.443 1.407 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.891 0.454 3.094 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.271 -0.233 2.830 1.00 0.00 H new ATOM 95 N GLY A 8 -1.392 1.111 1.253 1.00 0.00 N ATOM 96 CA GLY A 8 -0.052 1.424 0.781 1.00 0.00 C ATOM 97 C GLY A 8 0.034 1.685 -0.728 1.00 0.00 C ATOM 98 O GLY A 8 0.782 2.575 -1.131 1.00 0.00 O ATOM 0 H GLY A 8 -1.418 0.296 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.313 2.303 1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.613 0.599 1.035 1.00 0.00 H new ATOM 102 N PHE A 9 -0.743 0.993 -1.579 1.00 0.00 N ATOM 103 CA PHE A 9 -0.722 1.232 -3.027 1.00 0.00 C ATOM 104 C PHE A 9 -1.254 2.612 -3.426 1.00 0.00 C ATOM 105 O PHE A 9 -1.059 3.035 -4.563 1.00 0.00 O ATOM 106 CB PHE A 9 -1.520 0.139 -3.744 1.00 0.00 C ATOM 107 CG PHE A 9 -1.001 -1.282 -3.584 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.340 -1.553 -3.234 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.884 -2.355 -3.796 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.774 -2.877 -3.056 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.445 -3.679 -3.632 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.119 -3.943 -3.253 1.00 0.00 C ATOM 0 H PHE A 9 -1.393 0.264 -1.286 1.00 0.00 H new ATOM 0 HA PHE A 9 0.324 1.203 -3.333 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.548 0.172 -3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.548 0.376 -4.807 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.036 -0.738 -3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.906 -2.160 -4.087 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.796 -3.076 -2.767 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.130 -4.497 -3.798 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.213 -4.961 -3.114 1.00 0.00 H new ATOM 122 N ILE A 10 -1.898 3.317 -2.497 1.00 0.00 N ATOM 123 CA ILE A 10 -2.386 4.676 -2.650 1.00 0.00 C ATOM 124 C ILE A 10 -1.461 5.588 -1.851 1.00 0.00 C ATOM 125 O ILE A 10 -0.904 6.540 -2.388 1.00 0.00 O ATOM 126 CB ILE A 10 -3.837 4.738 -2.127 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.805 3.825 -2.906 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.371 6.183 -2.134 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.943 3.386 -1.981 1.00 0.00 C ATOM 0 H ILE A 10 -2.101 2.932 -1.574 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.389 4.996 -3.692 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.795 4.369 -1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.207 4.355 -3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.273 2.953 -3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.395 6.194 -1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.745 6.805 -1.495 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.352 6.573 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.629 2.740 -2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.532 2.840 -1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.480 4.264 -1.622 1.00 0.00 H new ATOM 141 N GLU A 11 -1.300 5.277 -0.563 1.00 0.00 N ATOM 142 CA GLU A 11 -0.549 6.075 0.403 1.00 0.00 C ATOM 143 C GLU A 11 0.953 6.172 0.082 1.00 0.00 C ATOM 144 O GLU A 11 1.646 6.996 0.682 1.00 0.00 O ATOM 145 CB GLU A 11 -0.769 5.493 1.809 1.00 0.00 C ATOM 146 CG GLU A 11 -2.230 5.629 2.266 1.00 0.00 C ATOM 147 CD GLU A 11 -2.458 4.940 3.612 1.00 0.00 C ATOM 148 OE1 GLU A 11 -2.519 3.691 3.608 1.00 0.00 O ATOM 149 OE2 GLU A 11 -2.581 5.667 4.622 1.00 0.00 O ATOM 0 H GLU A 11 -1.703 4.435 -0.152 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.927 7.096 0.350 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.484 4.441 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.118 6.004 2.519 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.491 6.684 2.346 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.890 5.193 1.516 1.00 0.00 H new ATOM 156 N ASN A 12 1.471 5.363 -0.853 1.00 0.00 N ATOM 157 CA ASN A 12 2.854 5.453 -1.335 1.00 0.00 C ATOM 158 C ASN A 12 3.059 4.849 -2.727 1.00 0.00 C ATOM 159 O ASN A 12 3.982 5.251 -3.435 1.00 0.00 O ATOM 160 CB ASN A 12 3.819 4.776 -0.334 1.00 0.00 C ATOM 161 CG ASN A 12 4.841 5.764 0.219 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.043 5.591 0.065 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.381 6.816 0.882 1.00 0.00 N ATOM 0 H ASN A 12 0.934 4.620 -1.300 1.00 0.00 H new ATOM 0 HA ASN A 12 3.074 6.518 -1.414 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.247 4.345 0.488 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.337 3.954 -0.827 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.032 7.497 1.273 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.376 6.944 1.001 1.00 0.00 H new ATOM 170 N GLY A 13 2.249 3.862 -3.120 1.00 0.00 N ATOM 171 CA GLY A 13 2.426 3.095 -4.344 1.00 0.00 C ATOM 172 C GLY A 13 3.510 2.052 -4.112 1.00 0.00 C ATOM 173 O GLY A 13 3.223 0.861 -4.009 1.00 0.00 O ATOM 0 H GLY A 13 1.434 3.572 -2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.491 2.612 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.705 3.754 -5.166 1.00 0.00 H new ATOM 177 N ALA A 14 4.750 2.526 -3.968 1.00 0.00 N ATOM 178 CA ALA A 14 5.933 1.737 -3.637 1.00 0.00 C ATOM 179 C ALA A 14 5.947 1.404 -2.136 1.00 0.00 C ATOM 180 O ALA A 14 6.875 1.761 -1.411 1.00 0.00 O ATOM 181 CB ALA A 14 7.184 2.508 -4.081 1.00 0.00 C ATOM 0 H ALA A 14 4.963 3.517 -4.085 1.00 0.00 H new ATOM 0 HA ALA A 14 5.917 0.785 -4.167 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.074 1.928 -3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.144 2.678 -5.157 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.224 3.466 -3.563 1.00 0.00 H new ATOM 187 N GLU A 15 4.880 0.764 -1.652 1.00 0.00 N ATOM 188 CA GLU A 15 4.737 0.420 -0.244 1.00 0.00 C ATOM 189 C GLU A 15 5.627 -0.762 0.149 1.00 0.00 C ATOM 190 O GLU A 15 6.157 -1.484 -0.695 1.00 0.00 O ATOM 191 CB GLU A 15 3.254 0.211 0.092 1.00 0.00 C ATOM 192 CG GLU A 15 2.597 -1.047 -0.508 1.00 0.00 C ATOM 193 CD GLU A 15 2.905 -2.351 0.242 1.00 0.00 C ATOM 194 OE1 GLU A 15 3.021 -2.292 1.487 1.00 0.00 O ATOM 195 OE2 GLU A 15 2.994 -3.394 -0.441 1.00 0.00 O ATOM 0 H GLU A 15 4.092 0.471 -2.230 1.00 0.00 H new ATOM 0 HA GLU A 15 5.092 1.252 0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.150 0.169 1.176 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.698 1.085 -0.248 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.517 -0.902 -0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.924 -1.153 -1.542 1.00 0.00 H new ATOM 202 N GLY A 16 5.867 -0.899 1.455 1.00 0.00 N ATOM 203 CA GLY A 16 6.709 -1.899 2.099 1.00 0.00 C ATOM 204 C GLY A 16 8.165 -1.467 2.003 1.00 0.00 C ATOM 205 O GLY A 16 8.902 -1.483 2.984 1.00 0.00 O ATOM 0 H GLY A 16 5.446 -0.267 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.420 -2.016 3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.573 -2.869 1.620 1.00 0.00 H new ATOM 209 N MET A 17 8.523 -0.984 0.816 1.00 0.00 N ATOM 210 CA MET A 17 9.808 -0.533 0.331 1.00 0.00 C ATOM 211 C MET A 17 10.462 0.476 1.271 1.00 0.00 C ATOM 212 O MET A 17 11.685 0.504 1.395 1.00 0.00 O ATOM 213 CB MET A 17 9.575 0.041 -1.073 1.00 0.00 C ATOM 214 CG MET A 17 10.647 -0.494 -2.010 1.00 0.00 C ATOM 215 SD MET A 17 10.766 0.293 -3.636 1.00 0.00 S ATOM 216 CE MET A 17 12.086 -0.732 -4.344 1.00 0.00 C ATOM 0 H MET A 17 7.820 -0.892 0.083 1.00 0.00 H new ATOM 0 HA MET A 17 10.512 -1.364 0.289 1.00 0.00 H new ATOM 0 HB2 MET A 17 8.585 -0.238 -1.435 1.00 0.00 H new ATOM 0 HB3 MET A 17 9.609 1.130 -1.045 1.00 0.00 H new ATOM 0 HG2 MET A 17 11.613 -0.398 -1.513 1.00 0.00 H new ATOM 0 HG3 MET A 17 10.469 -1.559 -2.159 1.00 0.00 H new ATOM 0 HE1 MET A 17 12.304 -0.396 -5.358 1.00 0.00 H new ATOM 0 HE2 MET A 17 12.984 -0.643 -3.732 1.00 0.00 H new ATOM 0 HE3 MET A 17 11.765 -1.773 -4.368 1.00 0.00 H new ATOM 226 N ILE A 18 9.615 1.285 1.917 1.00 0.00 N ATOM 227 CA ILE A 18 9.929 2.185 3.023 1.00 0.00 C ATOM 228 C ILE A 18 10.889 1.538 4.042 1.00 0.00 C ATOM 229 O ILE A 18 11.765 2.241 4.547 1.00 0.00 O ATOM 230 CB ILE A 18 8.611 2.669 3.687 1.00 0.00 C ATOM 231 CG1 ILE A 18 7.708 3.475 2.718 1.00 0.00 C ATOM 232 CG2 ILE A 18 8.892 3.546 4.921 1.00 0.00 C ATOM 233 CD1 ILE A 18 6.675 2.614 1.982 1.00 0.00 C ATOM 0 H ILE A 18 8.628 1.328 1.661 1.00 0.00 H new ATOM 0 HA ILE A 18 10.457 3.052 2.627 1.00 0.00 H new ATOM 0 HB ILE A 18 8.086 1.760 3.981 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.188 4.251 3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.336 3.980 1.984 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.948 3.868 5.361 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.458 2.971 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.469 4.421 4.622 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.079 3.245 1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.188 1.855 1.392 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.022 2.129 2.708 1.00 0.00 H new ATOM 245 N ASP A 19 10.767 0.232 4.327 1.00 0.00 N ATOM 246 CA ASP A 19 11.742 -0.513 5.125 1.00 0.00 C ATOM 247 C ASP A 19 12.373 -1.634 4.294 1.00 0.00 C ATOM 248 O ASP A 19 11.764 -2.177 3.368 1.00 0.00 O ATOM 249 CB ASP A 19 11.108 -1.047 6.418 1.00 0.00 C ATOM 250 CG ASP A 19 12.140 -1.748 7.314 1.00 0.00 C ATOM 251 OD1 ASP A 19 13.331 -1.357 7.248 1.00 0.00 O ATOM 252 OD2 ASP A 19 11.733 -2.683 8.035 1.00 0.00 O ATOM 0 H ASP A 19 9.983 -0.336 4.006 1.00 0.00 H new ATOM 0 HA ASP A 19 12.539 0.169 5.419 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.652 -0.223 6.966 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.309 -1.745 6.169 1.00 0.00 H new ATOM 257 N GLY A 20 13.638 -1.946 4.595 1.00 0.00 N ATOM 258 CA GLY A 20 14.526 -2.877 3.902 1.00 0.00 C ATOM 259 C GLY A 20 14.830 -2.523 2.436 1.00 0.00 C ATOM 260 O GLY A 20 15.912 -2.839 1.935 1.00 0.00 O ATOM 0 H GLY A 20 14.102 -1.517 5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 20 15.467 -2.932 4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.081 -3.871 3.934 1.00 0.00 H new TER 264 GLY A 20