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+ 143:sc= 0.113 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.1 K(o=1.1,f=-0.15) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.296 -6.454 4.575 1.00 0.00 N ATOM 2 CA GLY A 1 -11.781 -6.152 3.215 1.00 0.00 C ATOM 3 C GLY A 1 -10.607 -5.830 2.302 1.00 0.00 C ATOM 4 O GLY A 1 -9.555 -5.440 2.804 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.964 -6.072 5.275 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.219 -7.484 4.695 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.362 -6.019 4.715 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.336 -7.003 2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.471 -5.308 3.245 1.00 0.00 H new ATOM 10 N LEU A 2 -10.786 -5.985 0.982 1.00 0.00 N ATOM 11 CA LEU A 2 -9.717 -5.930 -0.027 1.00 0.00 C ATOM 12 C LEU A 2 -8.887 -4.641 -0.011 1.00 0.00 C ATOM 13 O LEU A 2 -7.728 -4.663 -0.416 1.00 0.00 O ATOM 14 CB LEU A 2 -10.308 -6.192 -1.427 1.00 0.00 C ATOM 15 CG LEU A 2 -11.182 -5.042 -1.986 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.394 -4.110 -2.918 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.380 -5.610 -2.757 1.00 0.00 C ATOM 0 H LEU A 2 -11.705 -6.157 0.575 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.010 -6.717 0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.490 -6.379 -2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.908 -7.101 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.522 -4.462 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.051 -3.321 -3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.563 -3.666 -2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.008 -4.681 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.985 -4.790 -3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.023 -6.220 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.985 -6.224 -2.089 1.00 0.00 H new ATOM 29 N PHE A 3 -9.436 -3.543 0.517 1.00 0.00 N ATOM 30 CA PHE A 3 -8.742 -2.273 0.700 1.00 0.00 C ATOM 31 C PHE A 3 -7.453 -2.483 1.481 1.00 0.00 C ATOM 32 O PHE A 3 -6.385 -2.020 1.102 1.00 0.00 O ATOM 33 CB PHE A 3 -9.665 -1.375 1.525 1.00 0.00 C ATOM 34 CG PHE A 3 -9.295 0.099 1.525 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.171 0.805 0.311 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.027 0.759 2.742 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.754 2.148 0.314 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.622 2.105 2.744 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.475 2.797 1.529 1.00 0.00 C ATOM 0 H PHE A 3 -10.404 -3.517 0.837 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.500 -1.833 -0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.682 -1.479 1.146 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.670 -1.733 2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.397 0.313 -0.624 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.133 0.228 3.676 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.648 2.682 -0.619 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.424 2.608 3.679 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.148 3.826 1.529 1.00 0.00 H new ATOM 49 N GLY A 4 -7.585 -3.267 2.546 1.00 0.00 N ATOM 50 CA GLY A 4 -6.507 -3.660 3.444 1.00 0.00 C ATOM 51 C GLY A 4 -5.394 -4.477 2.776 1.00 0.00 C ATOM 52 O GLY A 4 -4.344 -4.643 3.389 1.00 0.00 O ATOM 0 H GLY A 4 -8.485 -3.662 2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.070 -2.763 3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.927 -4.243 4.264 1.00 0.00 H new ATOM 56 N ALA A 5 -5.596 -4.980 1.549 1.00 0.00 N ATOM 57 CA ALA A 5 -4.543 -5.628 0.765 1.00 0.00 C ATOM 58 C ALA A 5 -3.798 -4.640 -0.148 1.00 0.00 C ATOM 59 O ALA A 5 -2.704 -4.955 -0.611 1.00 0.00 O ATOM 60 CB ALA A 5 -5.147 -6.767 -0.064 1.00 0.00 C ATOM 0 H ALA A 5 -6.498 -4.947 1.074 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.809 -6.027 1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.362 -7.248 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.605 -7.498 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.904 -6.365 -0.737 1.00 0.00 H new ATOM 66 N ILE A 6 -4.380 -3.465 -0.413 1.00 0.00 N ATOM 67 CA ILE A 6 -3.799 -2.370 -1.177 1.00 0.00 C ATOM 68 C ILE A 6 -3.616 -1.143 -0.291 1.00 0.00 C ATOM 69 O ILE A 6 -2.612 -1.070 0.411 1.00 0.00 O ATOM 70 CB ILE A 6 -4.532 -2.111 -2.509 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.036 -2.342 -2.368 1.00 0.00 C ATOM 72 CG2 ILE A 6 -3.953 -3.042 -3.570 1.00 0.00 C ATOM 73 CD1 ILE A 6 -6.887 -1.742 -3.491 1.00 0.00 C ATOM 0 H ILE A 6 -5.319 -3.247 -0.080 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.799 -2.663 -1.498 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.387 -1.071 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.222 -3.415 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.366 -1.923 -1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.461 -2.872 -4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.888 -2.842 -3.687 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.096 -4.078 -3.262 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.939 -1.957 -3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.737 -0.663 -3.524 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.591 -2.179 -4.445 1.00 0.00 H new ATOM 85 N ALA A 7 -4.559 -0.199 -0.356 1.00 0.00 N ATOM 86 CA ALA A 7 -4.578 1.148 0.188 1.00 0.00 C ATOM 87 C ALA A 7 -3.201 1.785 0.336 1.00 0.00 C ATOM 88 O ALA A 7 -2.798 2.491 -0.578 1.00 0.00 O ATOM 89 CB ALA A 7 -5.396 1.177 1.485 1.00 0.00 C ATOM 0 H ALA A 7 -5.429 -0.392 -0.853 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.073 1.782 -0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.405 2.190 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.418 0.859 1.278 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.947 0.502 2.214 1.00 0.00 H new ATOM 95 N GLY A 8 -2.449 1.520 1.413 1.00 0.00 N ATOM 96 CA GLY A 8 -1.067 1.970 1.582 1.00 0.00 C ATOM 97 C GLY A 8 -0.140 1.580 0.419 1.00 0.00 C ATOM 98 O GLY A 8 0.871 2.243 0.189 1.00 0.00 O ATOM 0 H GLY A 8 -2.794 0.976 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.059 3.054 1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.669 1.552 2.507 1.00 0.00 H new ATOM 102 N PHE A 9 -0.485 0.571 -0.389 1.00 0.00 N ATOM 103 CA PHE A 9 0.243 0.298 -1.625 1.00 0.00 C ATOM 104 C PHE A 9 0.178 1.462 -2.626 1.00 0.00 C ATOM 105 O PHE A 9 1.013 1.560 -3.522 1.00 0.00 O ATOM 106 CB PHE A 9 -0.298 -1.000 -2.243 1.00 0.00 C ATOM 107 CG PHE A 9 0.695 -1.757 -3.101 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.848 -1.443 -4.465 1.00 0.00 C ATOM 109 CD2 PHE A 9 1.471 -2.785 -2.531 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.782 -2.142 -5.249 1.00 0.00 C ATOM 111 CE2 PHE A 9 2.406 -3.483 -3.315 1.00 0.00 C ATOM 112 CZ PHE A 9 2.565 -3.159 -4.674 1.00 0.00 C ATOM 0 H PHE A 9 -1.261 -0.065 -0.207 1.00 0.00 H new ATOM 0 HA PHE A 9 1.299 0.180 -1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.636 -1.655 -1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.172 -0.761 -2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.247 -0.664 -4.910 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.347 -3.038 -1.488 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.899 -1.898 -6.295 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.002 -4.268 -2.874 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.288 -3.690 -5.276 1.00 0.00 H new ATOM 122 N ILE A 10 -0.793 2.358 -2.451 1.00 0.00 N ATOM 123 CA ILE A 10 -1.082 3.512 -3.276 1.00 0.00 C ATOM 124 C ILE A 10 -0.917 4.757 -2.409 1.00 0.00 C ATOM 125 O ILE A 10 -0.029 5.568 -2.657 1.00 0.00 O ATOM 126 CB ILE A 10 -2.502 3.341 -3.879 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.564 2.128 -4.841 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.931 4.598 -4.646 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.305 0.947 -4.212 1.00 0.00 C ATOM 0 H ILE A 10 -1.442 2.283 -1.668 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.399 3.615 -4.119 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.181 3.173 -3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.063 2.421 -5.765 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.552 1.823 -5.108 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.929 4.450 -5.058 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.941 5.452 -3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.228 4.787 -5.458 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.328 0.115 -4.916 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.791 0.638 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.325 1.245 -3.969 1.00 0.00 H new ATOM 141 N GLU A 11 -1.719 4.861 -1.351 1.00 0.00 N ATOM 142 CA GLU A 11 -1.765 5.954 -0.389 1.00 0.00 C ATOM 143 C GLU A 11 -0.443 6.112 0.375 1.00 0.00 C ATOM 144 O GLU A 11 -0.221 7.169 0.962 1.00 0.00 O ATOM 145 CB GLU A 11 -2.944 5.701 0.569 1.00 0.00 C ATOM 146 CG GLU A 11 -4.309 5.814 -0.142 1.00 0.00 C ATOM 147 CD GLU A 11 -5.374 4.886 0.456 1.00 0.00 C ATOM 148 OE1 GLU A 11 -5.634 4.991 1.675 1.00 0.00 O ATOM 149 OE2 GLU A 11 -5.926 4.075 -0.322 1.00 0.00 O ATOM 0 H GLU A 11 -2.399 4.133 -1.131 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.912 6.894 -0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.846 4.708 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.903 6.418 1.389 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.659 6.845 -0.084 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.183 5.580 -1.199 1.00 0.00 H new ATOM 156 N ASN A 12 0.457 5.117 0.321 1.00 0.00 N ATOM 157 CA ASN A 12 1.816 5.216 0.853 1.00 0.00 C ATOM 158 C ASN A 12 2.825 4.693 -0.180 1.00 0.00 C ATOM 159 O ASN A 12 3.977 4.442 0.159 1.00 0.00 O ATOM 160 CB ASN A 12 1.914 4.491 2.212 1.00 0.00 C ATOM 161 CG ASN A 12 1.308 5.307 3.344 1.00 0.00 C ATOM 162 OD1 ASN A 12 0.172 5.078 3.748 1.00 0.00 O ATOM 163 ND2 ASN A 12 2.063 6.252 3.883 1.00 0.00 N ATOM 0 H ASN A 12 0.253 4.211 -0.100 1.00 0.00 H new ATOM 0 HA ASN A 12 2.064 6.261 1.038 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.405 3.530 2.146 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.960 4.283 2.436 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.704 6.813 4.656 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.004 6.419 3.526 1.00 0.00 H new ATOM 170 N GLY A 13 2.412 4.491 -1.441 1.00 0.00 N ATOM 171 CA GLY A 13 3.261 3.983 -2.515 1.00 0.00 C ATOM 172 C GLY A 13 3.981 2.668 -2.194 1.00 0.00 C ATOM 173 O GLY A 13 5.026 2.410 -2.786 1.00 0.00 O ATOM 0 H GLY A 13 1.457 4.682 -1.743 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.650 3.839 -3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.007 4.740 -2.759 1.00 0.00 H new ATOM 177 N ALA A 14 3.462 1.863 -1.251 1.00 0.00 N ATOM 178 CA ALA A 14 4.121 0.682 -0.686 1.00 0.00 C ATOM 179 C ALA A 14 5.486 0.988 -0.034 1.00 0.00 C ATOM 180 O ALA A 14 6.325 0.091 0.078 1.00 0.00 O ATOM 181 CB ALA A 14 4.196 -0.441 -1.735 1.00 0.00 C ATOM 0 H ALA A 14 2.539 2.026 -0.850 1.00 0.00 H new ATOM 0 HA ALA A 14 3.502 0.331 0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.688 -1.312 -1.301 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.188 -0.713 -2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.765 -0.095 -2.598 1.00 0.00 H new ATOM 187 N GLU A 15 5.732 2.232 0.398 1.00 0.00 N ATOM 188 CA GLU A 15 6.973 2.615 1.064 1.00 0.00 C ATOM 189 C GLU A 15 7.234 1.740 2.301 1.00 0.00 C ATOM 190 O GLU A 15 6.318 1.217 2.939 1.00 0.00 O ATOM 191 CB GLU A 15 6.969 4.120 1.389 1.00 0.00 C ATOM 192 CG GLU A 15 6.065 4.498 2.577 1.00 0.00 C ATOM 193 CD GLU A 15 5.756 6.001 2.663 1.00 0.00 C ATOM 194 OE1 GLU A 15 6.682 6.809 2.432 1.00 0.00 O ATOM 195 OE2 GLU A 15 4.594 6.335 3.002 1.00 0.00 O ATOM 0 H GLU A 15 5.070 3.000 0.292 1.00 0.00 H new ATOM 0 HA GLU A 15 7.805 2.437 0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.989 4.438 1.605 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.643 4.672 0.507 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.128 3.947 2.499 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.545 4.181 3.503 1.00 0.00 H new ATOM 202 N GLY A 16 8.513 1.544 2.606 1.00 0.00 N ATOM 203 CA GLY A 16 9.034 0.656 3.625 1.00 0.00 C ATOM 204 C GLY A 16 9.408 -0.679 3.005 1.00 0.00 C ATOM 205 O GLY A 16 10.440 -1.254 3.337 1.00 0.00 O ATOM 0 H GLY A 16 9.257 2.036 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.907 1.104 4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.289 0.508 4.406 1.00 0.00 H new ATOM 209 N MET A 17 8.597 -1.161 2.061 1.00 0.00 N ATOM 210 CA MET A 17 8.835 -2.386 1.336 1.00 0.00 C ATOM 211 C MET A 17 9.965 -2.212 0.324 1.00 0.00 C ATOM 212 O MET A 17 10.716 -3.151 0.066 1.00 0.00 O ATOM 213 CB MET A 17 7.528 -2.771 0.630 1.00 0.00 C ATOM 214 CG MET A 17 7.261 -4.236 0.908 1.00 0.00 C ATOM 215 SD MET A 17 6.062 -5.035 -0.191 1.00 0.00 S ATOM 216 CE MET A 17 6.246 -6.747 0.374 1.00 0.00 C ATOM 0 H MET A 17 7.737 -0.689 1.781 1.00 0.00 H new ATOM 0 HA MET A 17 9.141 -3.175 2.023 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.703 -2.158 0.993 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.608 -2.595 -0.443 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.205 -4.778 0.842 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.908 -4.334 1.935 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.577 -7.392 -0.196 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.276 -7.070 0.225 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.995 -6.810 1.433 1.00 0.00 H new ATOM 226 N ILE A 18 10.061 -1.010 -0.251 1.00 0.00 N ATOM 227 CA ILE A 18 11.088 -0.679 -1.236 1.00 0.00 C ATOM 228 C ILE A 18 12.380 -0.385 -0.462 1.00 0.00 C ATOM 229 O ILE A 18 13.331 -1.167 -0.471 1.00 0.00 O ATOM 230 CB ILE A 18 10.657 0.489 -2.170 1.00 0.00 C ATOM 231 CG1 ILE A 18 9.491 0.151 -3.132 1.00 0.00 C ATOM 232 CG2 ILE A 18 11.837 0.909 -3.074 1.00 0.00 C ATOM 233 CD1 ILE A 18 8.106 0.047 -2.494 1.00 0.00 C ATOM 0 H ILE A 18 9.426 -0.239 -0.044 1.00 0.00 H new ATOM 0 HA ILE A 18 11.250 -1.517 -1.914 1.00 0.00 H new ATOM 0 HB ILE A 18 10.332 1.274 -1.487 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.455 0.914 -3.910 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.715 -0.795 -3.624 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.525 1.727 -3.723 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.672 1.236 -2.454 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.149 0.061 -3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.369 -0.193 -3.261 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.112 -0.738 -1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.848 0.998 -2.028 1.00 0.00 H new ATOM 245 N ASP A 19 12.395 0.756 0.223 1.00 0.00 N ATOM 246 CA ASP A 19 13.517 1.348 0.943 1.00 0.00 C ATOM 247 C ASP A 19 14.024 0.475 2.094 1.00 0.00 C ATOM 248 O ASP A 19 15.184 0.610 2.479 1.00 0.00 O ATOM 249 CB ASP A 19 13.095 2.745 1.437 1.00 0.00 C ATOM 250 CG ASP A 19 11.732 2.725 2.135 1.00 0.00 C ATOM 251 OD1 ASP A 19 10.728 2.550 1.397 1.00 0.00 O ATOM 252 OD2 ASP A 19 11.705 2.811 3.378 1.00 0.00 O ATOM 0 H ASP A 19 11.558 1.334 0.294 1.00 0.00 H new ATOM 0 HA ASP A 19 14.360 1.430 0.257 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.848 3.128 2.126 1.00 0.00 H new ATOM 0 HB3 ASP A 19 13.058 3.432 0.591 1.00 0.00 H new ATOM 257 N GLY A 20 13.219 -0.472 2.592 1.00 0.00 N ATOM 258 CA GLY A 20 13.631 -1.411 3.625 1.00 0.00 C ATOM 259 C GLY A 20 14.548 -2.531 3.126 1.00 0.00 C ATOM 260 O GLY A 20 15.051 -3.281 3.961 1.00 0.00 O ATOM 0 H GLY A 20 12.256 -0.603 2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.143 -0.862 4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.742 -1.856 4.071 1.00 0.00 H new TER 264 GLY A 20