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+ -111:sc= 0.119 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.08 K(o=1.1,f=-0.083) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.312 -5.581 4.071 1.00 0.00 N ATOM 2 CA GLY A 1 -12.505 -5.348 2.627 1.00 0.00 C ATOM 3 C GLY A 1 -11.157 -5.280 1.924 1.00 0.00 C ATOM 4 O GLY A 1 -10.161 -4.976 2.577 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.643 -6.536 4.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.302 -5.494 4.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.854 -4.877 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.107 -6.149 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.053 -4.419 2.471 1.00 0.00 H new ATOM 10 N LEU A 2 -11.131 -5.544 0.609 1.00 0.00 N ATOM 11 CA LEU A 2 -9.913 -5.701 -0.202 1.00 0.00 C ATOM 12 C LEU A 2 -8.944 -4.515 -0.127 1.00 0.00 C ATOM 13 O LEU A 2 -7.744 -4.697 -0.309 1.00 0.00 O ATOM 14 CB LEU A 2 -10.300 -6.013 -1.662 1.00 0.00 C ATOM 15 CG LEU A 2 -10.934 -4.828 -2.434 1.00 0.00 C ATOM 16 CD1 LEU A 2 -9.900 -4.054 -3.265 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.036 -5.327 -3.376 1.00 0.00 C ATOM 0 H LEU A 2 -11.985 -5.658 0.063 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.362 -6.538 0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.409 -6.342 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.001 -6.848 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.350 -4.158 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.393 -3.234 -3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.130 -3.654 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.443 -4.724 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.469 -4.481 -3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.611 -6.029 -4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.812 -5.826 -2.796 1.00 0.00 H new ATOM 29 N PHE A 3 -9.442 -3.325 0.224 1.00 0.00 N ATOM 30 CA PHE A 3 -8.666 -2.109 0.429 1.00 0.00 C ATOM 31 C PHE A 3 -7.542 -2.363 1.421 1.00 0.00 C ATOM 32 O PHE A 3 -6.394 -1.998 1.199 1.00 0.00 O ATOM 33 CB PHE A 3 -9.623 -1.081 1.034 1.00 0.00 C ATOM 34 CG PHE A 3 -9.158 0.364 0.958 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.886 0.959 -0.290 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.983 1.115 2.138 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.426 2.287 -0.355 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.531 2.445 2.070 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.246 3.029 0.824 1.00 0.00 C ATOM 0 H PHE A 3 -10.440 -3.182 0.378 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.232 -1.768 -0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.585 -1.163 0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.791 -1.337 2.080 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.031 0.394 -1.199 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.197 0.668 3.097 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.211 2.737 -1.313 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.403 3.018 2.976 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.889 4.047 0.773 1.00 0.00 H new ATOM 49 N GLY A 4 -7.907 -3.060 2.493 1.00 0.00 N ATOM 50 CA GLY A 4 -7.029 -3.446 3.589 1.00 0.00 C ATOM 51 C GLY A 4 -5.874 -4.365 3.176 1.00 0.00 C ATOM 52 O GLY A 4 -4.939 -4.515 3.957 1.00 0.00 O ATOM 0 H GLY A 4 -8.865 -3.385 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.617 -2.545 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.621 -3.947 4.355 1.00 0.00 H new ATOM 56 N ALA A 5 -5.910 -4.971 1.979 1.00 0.00 N ATOM 57 CA ALA A 5 -4.771 -5.719 1.441 1.00 0.00 C ATOM 58 C ALA A 5 -3.795 -4.820 0.669 1.00 0.00 C ATOM 59 O ALA A 5 -2.640 -5.197 0.484 1.00 0.00 O ATOM 60 CB ALA A 5 -5.271 -6.834 0.516 1.00 0.00 C ATOM 0 H ALA A 5 -6.724 -4.955 1.364 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.234 -6.142 2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.419 -7.387 0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.914 -7.512 1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.836 -6.397 -0.308 1.00 0.00 H new ATOM 66 N ILE A 6 -4.266 -3.667 0.181 1.00 0.00 N ATOM 67 CA ILE A 6 -3.520 -2.715 -0.627 1.00 0.00 C ATOM 68 C ILE A 6 -3.369 -1.375 0.083 1.00 0.00 C ATOM 69 O ILE A 6 -2.394 -1.189 0.805 1.00 0.00 O ATOM 70 CB ILE A 6 -4.050 -2.626 -2.071 1.00 0.00 C ATOM 71 CG1 ILE A 6 -5.569 -2.779 -2.122 1.00 0.00 C ATOM 72 CG2 ILE A 6 -3.381 -3.710 -2.914 1.00 0.00 C ATOM 73 CD1 ILE A 6 -6.217 -2.309 -3.428 1.00 0.00 C ATOM 0 H ILE A 6 -5.225 -3.364 0.351 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.504 -3.094 -0.740 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.809 -1.641 -2.471 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.820 -3.828 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.005 -2.219 -1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.750 -3.654 -3.938 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.301 -3.560 -2.909 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.613 -4.690 -2.497 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.296 -2.456 -3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.002 -1.251 -3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.815 -2.885 -4.262 1.00 0.00 H new ATOM 85 N ALA A 7 -4.305 -0.457 -0.173 1.00 0.00 N ATOM 86 CA ALA A 7 -4.352 0.965 0.130 1.00 0.00 C ATOM 87 C ALA A 7 -2.982 1.630 0.232 1.00 0.00 C ATOM 88 O ALA A 7 -2.540 2.184 -0.770 1.00 0.00 O ATOM 89 CB ALA A 7 -5.243 1.193 1.357 1.00 0.00 C ATOM 0 H ALA A 7 -5.155 -0.737 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.803 1.474 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.280 2.258 1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.250 0.831 1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.833 0.652 2.210 1.00 0.00 H new ATOM 95 N GLY A 8 -2.280 1.533 1.369 1.00 0.00 N ATOM 96 CA GLY A 8 -0.903 1.993 1.529 1.00 0.00 C ATOM 97 C GLY A 8 0.056 1.453 0.460 1.00 0.00 C ATOM 98 O GLY A 8 1.053 2.108 0.159 1.00 0.00 O ATOM 0 H GLY A 8 -2.666 1.123 2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.888 3.083 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.542 1.694 2.513 1.00 0.00 H new ATOM 102 N PHE A 9 -0.241 0.312 -0.176 1.00 0.00 N ATOM 103 CA PHE A 9 0.528 -0.165 -1.321 1.00 0.00 C ATOM 104 C PHE A 9 0.534 0.833 -2.481 1.00 0.00 C ATOM 105 O PHE A 9 1.493 0.897 -3.245 1.00 0.00 O ATOM 106 CB PHE A 9 -0.032 -1.515 -1.785 1.00 0.00 C ATOM 107 CG PHE A 9 0.971 -2.357 -2.546 1.00 0.00 C ATOM 108 CD1 PHE A 9 1.168 -2.155 -3.925 1.00 0.00 C ATOM 109 CD2 PHE A 9 1.735 -3.322 -1.863 1.00 0.00 C ATOM 110 CE1 PHE A 9 2.140 -2.902 -4.614 1.00 0.00 C ATOM 111 CE2 PHE A 9 2.710 -4.065 -2.552 1.00 0.00 C ATOM 112 CZ PHE A 9 2.915 -3.854 -3.927 1.00 0.00 C ATOM 0 H PHE A 9 -1.015 -0.298 0.089 1.00 0.00 H new ATOM 0 HA PHE A 9 1.563 -0.280 -0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.378 -2.074 -0.915 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.902 -1.340 -2.418 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.572 -1.426 -4.454 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.572 -3.492 -0.809 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.292 -2.745 -5.672 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.302 -4.798 -2.025 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.667 -4.422 -4.455 1.00 0.00 H new ATOM 122 N ILE A 10 -0.529 1.626 -2.590 1.00 0.00 N ATOM 123 CA ILE A 10 -0.728 2.650 -3.593 1.00 0.00 C ATOM 124 C ILE A 10 -0.468 4.000 -2.938 1.00 0.00 C ATOM 125 O ILE A 10 0.473 4.694 -3.316 1.00 0.00 O ATOM 126 CB ILE A 10 -2.146 2.482 -4.201 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.231 1.187 -5.048 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.509 3.668 -5.102 1.00 0.00 C ATOM 129 CD1 ILE A 10 -2.965 0.075 -4.304 1.00 0.00 C ATOM 0 H ILE A 10 -1.314 1.562 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.035 2.569 -4.430 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.845 2.430 -3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.745 1.398 -5.986 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.226 0.852 -5.304 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.508 3.521 -5.513 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.489 4.588 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.789 3.740 -5.917 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.005 -0.817 -4.930 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.436 -0.154 -3.379 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.979 0.400 -4.072 1.00 0.00 H new ATOM 141 N GLU A 11 -1.259 4.334 -1.918 1.00 0.00 N ATOM 142 CA GLU A 11 -1.264 5.609 -1.211 1.00 0.00 C ATOM 143 C GLU A 11 0.081 5.916 -0.544 1.00 0.00 C ATOM 144 O GLU A 11 0.316 7.065 -0.175 1.00 0.00 O ATOM 145 CB GLU A 11 -2.380 5.589 -0.151 1.00 0.00 C ATOM 146 CG GLU A 11 -3.789 5.397 -0.747 1.00 0.00 C ATOM 147 CD GLU A 11 -4.879 5.238 0.319 1.00 0.00 C ATOM 148 OE1 GLU A 11 -4.589 4.633 1.376 1.00 0.00 O ATOM 149 OE2 GLU A 11 -6.016 5.681 0.044 1.00 0.00 O ATOM 0 H GLU A 11 -1.951 3.684 -1.545 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.443 6.396 -1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.182 4.786 0.559 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.355 6.524 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.029 6.253 -1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.788 4.517 -1.390 1.00 0.00 H new ATOM 156 N ASN A 12 0.969 4.920 -0.397 1.00 0.00 N ATOM 157 CA ASN A 12 2.275 5.093 0.234 1.00 0.00 C ATOM 158 C ASN A 12 3.369 4.343 -0.540 1.00 0.00 C ATOM 159 O ASN A 12 4.483 4.201 -0.033 1.00 0.00 O ATOM 160 CB ASN A 12 2.189 4.639 1.706 1.00 0.00 C ATOM 161 CG ASN A 12 3.120 5.430 2.623 1.00 0.00 C ATOM 162 OD1 ASN A 12 2.672 6.134 3.517 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.425 5.340 2.420 1.00 0.00 N ATOM 0 H ASN A 12 0.794 3.967 -0.717 1.00 0.00 H new ATOM 0 HA ASN A 12 2.553 6.147 0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.162 4.748 2.056 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.437 3.579 1.770 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.071 5.862 3.013 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.785 4.749 1.671 1.00 0.00 H new ATOM 170 N GLY A 13 3.059 3.817 -1.735 1.00 0.00 N ATOM 171 CA GLY A 13 3.958 2.953 -2.495 1.00 0.00 C ATOM 172 C GLY A 13 4.403 1.694 -1.734 1.00 0.00 C ATOM 173 O GLY A 13 5.428 1.121 -2.094 1.00 0.00 O ATOM 0 H GLY A 13 2.167 3.985 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.462 2.652 -3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.841 3.525 -2.780 1.00 0.00 H new ATOM 177 N ALA A 14 3.650 1.288 -0.698 1.00 0.00 N ATOM 178 CA ALA A 14 3.975 0.317 0.344 1.00 0.00 C ATOM 179 C ALA A 14 5.095 0.815 1.268 1.00 0.00 C ATOM 180 O ALA A 14 6.256 0.942 0.875 1.00 0.00 O ATOM 181 CB ALA A 14 4.250 -1.080 -0.225 1.00 0.00 C ATOM 0 H ALA A 14 2.714 1.670 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 14 3.087 0.216 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.487 -1.765 0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.367 -1.438 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.092 -1.032 -0.915 1.00 0.00 H new ATOM 187 N GLU A 15 4.743 1.080 2.531 1.00 0.00 N ATOM 188 CA GLU A 15 5.706 1.452 3.560 1.00 0.00 C ATOM 189 C GLU A 15 6.769 0.364 3.729 1.00 0.00 C ATOM 190 O GLU A 15 6.490 -0.832 3.643 1.00 0.00 O ATOM 191 CB GLU A 15 5.012 1.672 4.911 1.00 0.00 C ATOM 192 CG GLU A 15 4.067 2.877 4.920 1.00 0.00 C ATOM 193 CD GLU A 15 3.384 3.011 6.282 1.00 0.00 C ATOM 194 OE1 GLU A 15 4.003 3.630 7.176 1.00 0.00 O ATOM 195 OE2 GLU A 15 2.266 2.465 6.415 1.00 0.00 O ATOM 0 H GLU A 15 3.780 1.041 2.864 1.00 0.00 H new ATOM 0 HA GLU A 15 6.178 2.380 3.239 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.449 0.776 5.172 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.770 1.808 5.683 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.625 3.786 4.695 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.315 2.763 4.139 1.00 0.00 H new ATOM 202 N GLY A 16 8.008 0.798 3.957 1.00 0.00 N ATOM 203 CA GLY A 16 9.186 -0.030 4.184 1.00 0.00 C ATOM 204 C GLY A 16 9.759 -0.540 2.869 1.00 0.00 C ATOM 205 O GLY A 16 10.971 -0.647 2.717 1.00 0.00 O ATOM 0 H GLY A 16 8.226 1.794 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.943 0.547 4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.924 -0.874 4.822 1.00 0.00 H new ATOM 209 N MET A 17 8.890 -0.771 1.887 1.00 0.00 N ATOM 210 CA MET A 17 9.215 -1.162 0.538 1.00 0.00 C ATOM 211 C MET A 17 10.001 -0.051 -0.161 1.00 0.00 C ATOM 212 O MET A 17 10.920 -0.341 -0.923 1.00 0.00 O ATOM 213 CB MET A 17 7.893 -1.482 -0.174 1.00 0.00 C ATOM 214 CG MET A 17 7.979 -2.847 -0.839 1.00 0.00 C ATOM 215 SD MET A 17 6.665 -3.193 -2.041 1.00 0.00 S ATOM 216 CE MET A 17 7.070 -4.898 -2.494 1.00 0.00 C ATOM 0 H MET A 17 7.884 -0.682 2.031 1.00 0.00 H new ATOM 0 HA MET A 17 9.855 -2.044 0.521 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.072 -1.468 0.542 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.678 -0.717 -0.920 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.943 -2.930 -1.341 1.00 0.00 H new ATOM 0 HG3 MET A 17 7.955 -3.614 -0.065 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.351 -5.259 -3.230 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.073 -4.933 -2.919 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.030 -5.530 -1.607 1.00 0.00 H new ATOM 226 N ILE A 18 9.693 1.213 0.166 1.00 0.00 N ATOM 227 CA ILE A 18 10.383 2.409 -0.339 1.00 0.00 C ATOM 228 C ILE A 18 11.882 2.355 -0.041 1.00 0.00 C ATOM 229 O ILE A 18 12.700 2.860 -0.805 1.00 0.00 O ATOM 230 CB ILE A 18 9.758 3.670 0.310 1.00 0.00 C ATOM 231 CG1 ILE A 18 8.224 3.729 0.170 1.00 0.00 C ATOM 232 CG2 ILE A 18 10.384 4.969 -0.234 1.00 0.00 C ATOM 233 CD1 ILE A 18 7.745 3.328 -1.223 1.00 0.00 C ATOM 0 H ILE A 18 8.934 1.438 0.809 1.00 0.00 H new ATOM 0 HA ILE A 18 10.261 2.449 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 18 9.987 3.587 1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.770 3.070 0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.881 4.740 0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.917 5.828 0.248 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.454 4.973 -0.024 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.225 5.026 -1.311 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.657 3.388 -1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.174 4.003 -1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.061 2.307 -1.436 1.00 0.00 H new ATOM 245 N ASP A 19 12.203 1.731 1.086 1.00 0.00 N ATOM 246 CA ASP A 19 13.553 1.549 1.625 1.00 0.00 C ATOM 247 C ASP A 19 14.091 0.127 1.377 1.00 0.00 C ATOM 248 O ASP A 19 15.216 -0.196 1.757 1.00 0.00 O ATOM 249 CB ASP A 19 13.537 1.909 3.119 1.00 0.00 C ATOM 250 CG ASP A 19 14.940 2.091 3.706 1.00 0.00 C ATOM 251 OD1 ASP A 19 15.714 2.872 3.107 1.00 0.00 O ATOM 252 OD2 ASP A 19 15.192 1.506 4.783 1.00 0.00 O ATOM 0 H ASP A 19 11.491 1.313 1.685 1.00 0.00 H new ATOM 0 HA ASP A 19 14.240 2.215 1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.968 2.828 3.259 1.00 0.00 H new ATOM 0 HB3 ASP A 19 13.017 1.125 3.670 1.00 0.00 H new ATOM 257 N GLY A 20 13.319 -0.736 0.702 1.00 0.00 N ATOM 258 CA GLY A 20 13.634 -2.141 0.471 1.00 0.00 C ATOM 259 C GLY A 20 14.652 -2.305 -0.654 1.00 0.00 C ATOM 260 O GLY A 20 14.346 -2.907 -1.682 1.00 0.00 O ATOM 0 H GLY A 20 12.428 -0.459 0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.027 -2.583 1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.722 -2.684 0.221 1.00 0.00 H new TER 264 GLY A 20