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+ 142:sc= 0.109 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.347 K(o=0.35,f=-0.36) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.242 -6.707 5.181 1.00 0.00 N ATOM 2 CA GLY A 1 -11.871 -6.389 3.885 1.00 0.00 C ATOM 3 C GLY A 1 -10.804 -6.012 2.867 1.00 0.00 C ATOM 4 O GLY A 1 -9.729 -5.574 3.272 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.837 -6.346 5.954 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.141 -7.738 5.274 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.304 -6.261 5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.440 -7.247 3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.577 -5.567 4.006 1.00 0.00 H new ATOM 10 N LEU A 2 -11.100 -6.173 1.569 1.00 0.00 N ATOM 11 CA LEU A 2 -10.134 -6.060 0.465 1.00 0.00 C ATOM 12 C LEU A 2 -9.375 -4.728 0.416 1.00 0.00 C ATOM 13 O LEU A 2 -8.255 -4.690 -0.083 1.00 0.00 O ATOM 14 CB LEU A 2 -10.837 -6.351 -0.875 1.00 0.00 C ATOM 15 CG LEU A 2 -11.808 -5.244 -1.356 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.146 -4.270 -2.343 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.033 -5.867 -2.035 1.00 0.00 C ATOM 0 H LEU A 2 -12.044 -6.391 1.249 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.365 -6.810 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.077 -6.506 -1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.391 -7.285 -0.783 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.104 -4.686 -0.468 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.869 -3.514 -2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.297 -3.785 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.802 -4.818 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.706 -5.077 -2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.712 -6.456 -2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.553 -6.512 -1.327 1.00 0.00 H new ATOM 29 N PHE A 3 -9.937 -3.660 0.992 1.00 0.00 N ATOM 30 CA PHE A 3 -9.304 -2.351 1.108 1.00 0.00 C ATOM 31 C PHE A 3 -7.940 -2.487 1.770 1.00 0.00 C ATOM 32 O PHE A 3 -6.928 -2.016 1.264 1.00 0.00 O ATOM 33 CB PHE A 3 -10.203 -1.498 2.004 1.00 0.00 C ATOM 34 CG PHE A 3 -9.906 -0.012 1.953 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.328 0.756 0.852 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.182 0.601 2.996 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.030 2.129 0.793 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.890 1.976 2.938 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.312 2.740 1.837 1.00 0.00 C ATOM 0 H PHE A 3 -10.871 -3.688 1.400 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.172 -1.902 0.123 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.242 -1.659 1.715 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.101 -1.842 3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.882 0.290 0.051 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.851 0.014 3.840 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.353 2.715 -0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.341 2.445 3.741 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.085 3.795 1.792 1.00 0.00 H new ATOM 49 N GLY A 4 -7.946 -3.218 2.881 1.00 0.00 N ATOM 50 CA GLY A 4 -6.777 -3.534 3.690 1.00 0.00 C ATOM 51 C GLY A 4 -5.749 -4.429 2.992 1.00 0.00 C ATOM 52 O GLY A 4 -4.660 -4.593 3.536 1.00 0.00 O ATOM 0 H GLY A 4 -8.804 -3.623 3.257 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.291 -2.604 3.984 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.106 -4.025 4.606 1.00 0.00 H new ATOM 56 N ALA A 5 -6.059 -5.002 1.819 1.00 0.00 N ATOM 57 CA ALA A 5 -5.069 -5.691 0.992 1.00 0.00 C ATOM 58 C ALA A 5 -4.394 -4.742 -0.007 1.00 0.00 C ATOM 59 O ALA A 5 -3.321 -5.071 -0.508 1.00 0.00 O ATOM 60 CB ALA A 5 -5.724 -6.862 0.251 1.00 0.00 C ATOM 0 H ALA A 5 -6.999 -4.999 1.423 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.293 -6.071 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.978 -7.368 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.137 -7.565 0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.524 -6.487 -0.387 1.00 0.00 H new ATOM 66 N ILE A 6 -5.010 -3.591 -0.309 1.00 0.00 N ATOM 67 CA ILE A 6 -4.452 -2.530 -1.134 1.00 0.00 C ATOM 68 C ILE A 6 -4.271 -1.258 -0.311 1.00 0.00 C ATOM 69 O ILE A 6 -3.354 -1.220 0.502 1.00 0.00 O ATOM 70 CB ILE A 6 -5.204 -2.356 -2.468 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.703 -2.601 -2.288 1.00 0.00 C ATOM 72 CG2 ILE A 6 -4.593 -3.333 -3.465 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.574 -2.090 -3.440 1.00 0.00 C ATOM 0 H ILE A 6 -5.946 -3.373 0.032 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.451 -2.819 -1.454 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.102 -1.335 -2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.871 -3.671 -2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.028 -2.123 -1.364 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.101 -3.239 -4.425 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.534 -3.109 -3.592 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.706 -4.351 -3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.621 -2.306 -3.228 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.440 -1.014 -3.548 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.281 -2.586 -4.365 1.00 0.00 H new ATOM 85 N ALA A 7 -5.131 -0.254 -0.527 1.00 0.00 N ATOM 86 CA ALA A 7 -5.141 1.119 -0.033 1.00 0.00 C ATOM 87 C ALA A 7 -3.757 1.698 0.289 1.00 0.00 C ATOM 88 O ALA A 7 -3.208 2.418 -0.545 1.00 0.00 O ATOM 89 CB ALA A 7 -6.138 1.225 1.125 1.00 0.00 C ATOM 0 H ALA A 7 -5.938 -0.413 -1.131 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.476 1.761 -0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.152 2.248 1.501 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.134 0.954 0.774 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.839 0.549 1.926 1.00 0.00 H new ATOM 95 N GLY A 8 -3.161 1.343 1.433 1.00 0.00 N ATOM 96 CA GLY A 8 -1.769 1.624 1.769 1.00 0.00 C ATOM 97 C GLY A 8 -0.783 1.261 0.651 1.00 0.00 C ATOM 98 O GLY A 8 0.200 1.971 0.479 1.00 0.00 O ATOM 0 H GLY A 8 -3.653 0.837 2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.667 2.684 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.503 1.072 2.670 1.00 0.00 H new ATOM 102 N PHE A 9 -1.066 0.240 -0.169 1.00 0.00 N ATOM 103 CA PHE A 9 -0.271 -0.114 -1.347 1.00 0.00 C ATOM 104 C PHE A 9 -0.152 1.037 -2.359 1.00 0.00 C ATOM 105 O PHE A 9 0.762 1.056 -3.180 1.00 0.00 O ATOM 106 CB PHE A 9 -0.941 -1.321 -2.015 1.00 0.00 C ATOM 107 CG PHE A 9 -0.134 -1.947 -3.132 1.00 0.00 C ATOM 108 CD1 PHE A 9 1.037 -2.663 -2.825 1.00 0.00 C ATOM 109 CD2 PHE A 9 -0.529 -1.793 -4.474 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.823 -3.205 -3.855 1.00 0.00 C ATOM 111 CE2 PHE A 9 0.253 -2.344 -5.505 1.00 0.00 C ATOM 112 CZ PHE A 9 1.431 -3.048 -5.196 1.00 0.00 C ATOM 0 H PHE A 9 -1.869 -0.373 -0.027 1.00 0.00 H new ATOM 0 HA PHE A 9 0.744 -0.343 -1.021 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.136 -2.079 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.908 -1.011 -2.412 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.332 -2.796 -1.795 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.433 -1.252 -4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.729 -3.743 -3.617 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.051 -2.227 -6.535 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.034 -3.467 -5.988 1.00 0.00 H new ATOM 122 N ILE A 10 -1.086 1.992 -2.316 1.00 0.00 N ATOM 123 CA ILE A 10 -1.208 3.114 -3.231 1.00 0.00 C ATOM 124 C ILE A 10 -0.931 4.408 -2.459 1.00 0.00 C ATOM 125 O ILE A 10 -0.105 5.213 -2.887 1.00 0.00 O ATOM 126 CB ILE A 10 -2.612 3.072 -3.879 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.847 1.762 -4.673 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.802 4.258 -4.832 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.783 0.805 -3.932 1.00 0.00 C ATOM 0 H ILE A 10 -1.813 1.997 -1.601 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.480 3.063 -4.041 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.333 3.123 -3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.270 2.000 -5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.891 1.269 -4.851 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.795 4.211 -5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.697 5.191 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.049 4.217 -5.619 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.921 -0.100 -4.524 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.348 0.545 -2.967 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.748 1.287 -3.777 1.00 0.00 H new ATOM 141 N GLU A 11 -1.573 4.588 -1.299 1.00 0.00 N ATOM 142 CA GLU A 11 -1.377 5.738 -0.415 1.00 0.00 C ATOM 143 C GLU A 11 0.059 5.800 0.123 1.00 0.00 C ATOM 144 O GLU A 11 0.536 6.873 0.488 1.00 0.00 O ATOM 145 CB GLU A 11 -2.383 5.665 0.744 1.00 0.00 C ATOM 146 CG GLU A 11 -3.840 5.781 0.266 1.00 0.00 C ATOM 147 CD GLU A 11 -4.825 5.552 1.415 1.00 0.00 C ATOM 148 OE1 GLU A 11 -4.931 4.385 1.855 1.00 0.00 O ATOM 149 OE2 GLU A 11 -5.470 6.540 1.830 1.00 0.00 O ATOM 0 H GLU A 11 -2.258 3.922 -0.943 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.546 6.648 -0.990 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.252 4.723 1.276 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.172 6.464 1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.005 6.768 -0.166 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.024 5.053 -0.524 1.00 0.00 H new ATOM 156 N ASN A 12 0.770 4.668 0.109 1.00 0.00 N ATOM 157 CA ASN A 12 2.198 4.540 0.326 1.00 0.00 C ATOM 158 C ASN A 12 2.726 3.676 -0.822 1.00 0.00 C ATOM 159 O ASN A 12 3.370 2.647 -0.607 1.00 0.00 O ATOM 160 CB ASN A 12 2.491 3.966 1.727 1.00 0.00 C ATOM 161 CG ASN A 12 3.963 4.099 2.122 1.00 0.00 C ATOM 162 OD1 ASN A 12 4.324 4.932 2.943 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.839 3.286 1.547 1.00 0.00 N ATOM 0 H ASN A 12 0.328 3.766 -0.066 1.00 0.00 H new ATOM 0 HA ASN A 12 2.709 5.503 0.316 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.873 4.481 2.463 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.206 2.914 1.751 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.828 3.350 1.787 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.523 2.597 0.865 1.00 0.00 H new ATOM 170 N GLY A 13 2.479 4.114 -2.063 1.00 0.00 N ATOM 171 CA GLY A 13 3.033 3.540 -3.287 1.00 0.00 C ATOM 172 C GLY A 13 4.539 3.808 -3.423 1.00 0.00 C ATOM 173 O GLY A 13 5.010 4.250 -4.467 1.00 0.00 O ATOM 0 H GLY A 13 1.864 4.908 -2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.855 2.465 -3.295 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.512 3.956 -4.150 1.00 0.00 H new ATOM 177 N ALA A 14 5.274 3.564 -2.337 1.00 0.00 N ATOM 178 CA ALA A 14 6.694 3.757 -2.095 1.00 0.00 C ATOM 179 C ALA A 14 7.174 2.627 -1.167 1.00 0.00 C ATOM 180 O ALA A 14 7.990 2.834 -0.269 1.00 0.00 O ATOM 181 CB ALA A 14 6.911 5.148 -1.480 1.00 0.00 C ATOM 0 H ALA A 14 4.825 3.178 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 14 7.272 3.715 -3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.974 5.302 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.548 5.911 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.365 5.219 -0.539 1.00 0.00 H new ATOM 187 N GLU A 15 6.608 1.426 -1.323 1.00 0.00 N ATOM 188 CA GLU A 15 7.058 0.243 -0.603 1.00 0.00 C ATOM 189 C GLU A 15 8.501 -0.080 -1.021 1.00 0.00 C ATOM 190 O GLU A 15 8.930 0.258 -2.125 1.00 0.00 O ATOM 191 CB GLU A 15 6.112 -0.938 -0.874 1.00 0.00 C ATOM 192 CG GLU A 15 4.656 -0.616 -0.488 1.00 0.00 C ATOM 193 CD GLU A 15 3.714 -1.826 -0.558 1.00 0.00 C ATOM 194 OE1 GLU A 15 4.024 -2.779 -1.308 1.00 0.00 O ATOM 195 OE2 GLU A 15 2.673 -1.774 0.135 1.00 0.00 O ATOM 0 H GLU A 15 5.825 1.253 -1.953 1.00 0.00 H new ATOM 0 HA GLU A 15 7.041 0.432 0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.156 -1.202 -1.931 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.451 -1.809 -0.313 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.639 -0.212 0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.279 0.165 -1.149 1.00 0.00 H new ATOM 202 N GLY A 16 9.281 -0.689 -0.123 1.00 0.00 N ATOM 203 CA GLY A 16 10.696 -0.984 -0.330 1.00 0.00 C ATOM 204 C GLY A 16 11.577 0.190 0.084 1.00 0.00 C ATOM 205 O GLY A 16 12.681 0.000 0.585 1.00 0.00 O ATOM 0 H GLY A 16 8.936 -0.996 0.786 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.972 -1.868 0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 16 10.870 -1.219 -1.380 1.00 0.00 H new ATOM 209 N MET A 17 11.062 1.408 -0.097 1.00 0.00 N ATOM 210 CA MET A 17 11.662 2.659 0.295 1.00 0.00 C ATOM 211 C MET A 17 11.601 2.854 1.808 1.00 0.00 C ATOM 212 O MET A 17 12.490 3.474 2.386 1.00 0.00 O ATOM 213 CB MET A 17 10.869 3.772 -0.406 1.00 0.00 C ATOM 214 CG MET A 17 11.835 4.777 -0.992 1.00 0.00 C ATOM 215 SD MET A 17 11.074 6.351 -1.470 1.00 0.00 S ATOM 216 CE MET A 17 12.558 7.279 -1.925 1.00 0.00 C ATOM 0 H MET A 17 10.158 1.541 -0.551 1.00 0.00 H new ATOM 0 HA MET A 17 12.714 2.676 0.011 1.00 0.00 H new ATOM 0 HB2 MET A 17 10.244 3.349 -1.192 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.202 4.262 0.303 1.00 0.00 H new ATOM 0 HG2 MET A 17 12.622 4.974 -0.264 1.00 0.00 H new ATOM 0 HG3 MET A 17 12.312 4.337 -1.867 1.00 0.00 H new ATOM 0 HE1 MET A 17 12.276 8.281 -2.247 1.00 0.00 H new ATOM 0 HE2 MET A 17 13.222 7.349 -1.063 1.00 0.00 H new ATOM 0 HE3 MET A 17 13.072 6.767 -2.739 1.00 0.00 H new ATOM 226 N ILE A 18 10.523 2.357 2.423 1.00 0.00 N ATOM 227 CA ILE A 18 10.278 2.442 3.863 1.00 0.00 C ATOM 228 C ILE A 18 11.279 1.517 4.555 1.00 0.00 C ATOM 229 O ILE A 18 12.118 1.940 5.345 1.00 0.00 O ATOM 230 CB ILE A 18 8.810 2.050 4.175 1.00 0.00 C ATOM 231 CG1 ILE A 18 7.767 2.766 3.295 1.00 0.00 C ATOM 232 CG2 ILE A 18 8.488 2.266 5.665 1.00 0.00 C ATOM 233 CD1 ILE A 18 7.958 4.279 3.207 1.00 0.00 C ATOM 0 H ILE A 18 9.780 1.873 1.919 1.00 0.00 H new ATOM 0 HA ILE A 18 10.416 3.459 4.230 1.00 0.00 H new ATOM 0 HB ILE A 18 8.735 0.990 3.933 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.806 2.347 2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.772 2.559 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.453 1.984 5.858 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.151 1.651 6.273 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.631 3.316 5.920 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.184 4.707 2.570 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.888 4.713 4.204 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.938 4.498 2.784 1.00 0.00 H new ATOM 245 N ASP A 19 11.169 0.245 4.190 1.00 0.00 N ATOM 246 CA ASP A 19 12.158 -0.812 4.300 1.00 0.00 C ATOM 247 C ASP A 19 11.836 -1.800 3.172 1.00 0.00 C ATOM 248 O ASP A 19 10.711 -1.808 2.661 1.00 0.00 O ATOM 249 CB ASP A 19 12.090 -1.487 5.684 1.00 0.00 C ATOM 250 CG ASP A 19 12.977 -2.735 5.768 1.00 0.00 C ATOM 251 OD1 ASP A 19 14.090 -2.723 5.195 1.00 0.00 O ATOM 252 OD2 ASP A 19 12.502 -3.758 6.304 1.00 0.00 O ATOM 0 H ASP A 19 10.305 -0.100 3.772 1.00 0.00 H new ATOM 0 HA ASP A 19 13.174 -0.428 4.206 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.397 -0.774 6.449 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.058 -1.762 5.901 1.00 0.00 H new ATOM 257 N GLY A 20 12.817 -2.628 2.809 1.00 0.00 N ATOM 258 CA GLY A 20 12.708 -3.735 1.871 1.00 0.00 C ATOM 259 C GLY A 20 13.357 -5.027 2.382 1.00 0.00 C ATOM 260 O GLY A 20 13.339 -6.018 1.655 1.00 0.00 O ATOM 0 H GLY A 20 13.760 -2.535 3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.655 -3.923 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 20 13.174 -3.451 0.928 1.00 0.00 H new TER 264 GLY A 20