USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 127 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 NoAdj-H: A 1 ASN H1 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD Set 1.1: A 1 ASN : amide:sc= 0 K(o=-0.019,f=-0.57) USER MOD Set 1.2: A 1 ASN N :NH3+ -169:sc= 0 (180deg=-0.0414) USER MOD Set 1.3: A 25 SER OG : rot 170:sc= -0.0192 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc=-0.00415 (180deg=-0.088) USER MOD Single : A 8 CYS SG : rot 62:sc= 0.877 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -36:sc= 0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.175 9.172 0.449 1.00 0.00 N ATOM 2 CA ASN A 1 -3.215 8.693 -0.491 1.00 0.00 C ATOM 3 C ASN A 1 -4.040 7.522 0.081 1.00 0.00 C ATOM 4 O ASN A 1 -3.555 6.365 0.142 1.00 0.00 O ATOM 5 CB ASN A 1 -2.576 8.270 -1.835 1.00 0.00 C ATOM 6 CG ASN A 1 -1.956 9.425 -2.605 1.00 0.00 C ATOM 7 OD1 ASN A 1 -2.419 10.566 -2.536 1.00 0.00 O ATOM 8 ND2 ASN A 1 -0.914 9.147 -3.357 1.00 0.00 N ATOM 0 H3 ASN A 1 -1.778 10.068 0.100 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.898 9.527 -0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.809 7.519 -1.643 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.337 7.797 -2.456 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.467 9.884 -3.902 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -0.552 8.194 -3.395 1.00 0.00 H new ATOM 15 N PRO A 2 -5.314 7.781 0.480 1.00 0.00 N ATOM 16 CA PRO A 2 -6.189 6.760 1.057 1.00 0.00 C ATOM 17 C PRO A 2 -6.561 5.694 0.035 1.00 0.00 C ATOM 18 O PRO A 2 -6.673 4.520 0.373 1.00 0.00 O ATOM 19 CB PRO A 2 -7.443 7.538 1.488 1.00 0.00 C ATOM 20 CG PRO A 2 -7.040 8.967 1.473 1.00 0.00 C ATOM 21 CD PRO A 2 -6.001 9.083 0.408 1.00 0.00 C ATOM 0 HA PRO A 2 -5.705 6.232 1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.273 7.356 0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.774 7.233 2.481 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.893 9.612 1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.644 9.272 2.441 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.444 9.253 -0.573 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.319 9.912 0.597 1.00 0.00 H new ATOM 29 N GLU A 3 -6.713 6.107 -1.225 1.00 0.00 N ATOM 30 CA GLU A 3 -7.044 5.184 -2.306 1.00 0.00 C ATOM 31 C GLU A 3 -5.924 4.182 -2.492 1.00 0.00 C ATOM 32 O GLU A 3 -6.163 3.003 -2.739 1.00 0.00 O ATOM 33 CB GLU A 3 -7.313 5.946 -3.594 1.00 0.00 C ATOM 34 CG GLU A 3 -8.582 6.774 -3.547 1.00 0.00 C ATOM 35 CD GLU A 3 -8.712 7.713 -4.716 1.00 0.00 C ATOM 36 OE1 GLU A 3 -8.957 8.916 -4.497 1.00 0.00 O ATOM 37 OE2 GLU A 3 -8.530 7.286 -5.870 1.00 0.00 O ATOM 0 H GLU A 3 -6.611 7.078 -1.520 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.952 4.641 -2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.468 6.601 -3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.380 5.238 -4.420 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.444 6.107 -3.525 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.600 7.349 -2.621 1.00 0.00 H new ATOM 44 N LEU A 4 -4.702 4.654 -2.317 1.00 0.00 N ATOM 45 CA LEU A 4 -3.538 3.804 -2.394 1.00 0.00 C ATOM 46 C LEU A 4 -3.560 2.818 -1.236 1.00 0.00 C ATOM 47 O LEU A 4 -3.478 1.605 -1.441 1.00 0.00 O ATOM 48 CB LEU A 4 -2.255 4.641 -2.347 1.00 0.00 C ATOM 49 CG LEU A 4 -0.935 3.860 -2.354 1.00 0.00 C ATOM 50 CD1 LEU A 4 -0.783 3.031 -3.618 1.00 0.00 C ATOM 51 CD2 LEU A 4 0.242 4.801 -2.178 1.00 0.00 C ATOM 0 H LEU A 4 -4.494 5.633 -2.119 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.556 3.260 -3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.257 5.318 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.282 5.259 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.953 3.169 -1.511 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.164 2.492 -3.588 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.605 2.318 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.799 3.688 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.170 4.229 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.255 5.524 -2.994 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.148 5.327 -1.228 1.00 0.00 H new ATOM 63 N GLN A 5 -3.728 3.351 -0.022 1.00 0.00 N ATOM 64 CA GLN A 5 -3.753 2.522 1.190 1.00 0.00 C ATOM 65 C GLN A 5 -4.854 1.452 1.144 1.00 0.00 C ATOM 66 O GLN A 5 -4.650 0.323 1.599 1.00 0.00 O ATOM 67 CB GLN A 5 -3.877 3.382 2.441 1.00 0.00 C ATOM 68 CG GLN A 5 -2.695 4.310 2.657 1.00 0.00 C ATOM 69 CD GLN A 5 -2.830 5.141 3.909 1.00 0.00 C ATOM 70 OE1 GLN A 5 -3.376 6.242 3.887 1.00 0.00 O ATOM 71 NE2 GLN A 5 -2.342 4.630 5.008 1.00 0.00 N ATOM 0 H GLN A 5 -3.848 4.349 0.149 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.800 1.994 1.231 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.788 3.976 2.375 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.982 2.732 3.310 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.780 3.720 2.714 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.595 4.971 1.796 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.895 3.713 4.990 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.408 5.148 5.884 1.00 0.00 H new ATOM 80 N ARG A 6 -5.999 1.799 0.583 1.00 0.00 N ATOM 81 CA ARG A 6 -7.105 0.853 0.417 1.00 0.00 C ATOM 82 C ARG A 6 -6.711 -0.322 -0.459 1.00 0.00 C ATOM 83 O ARG A 6 -7.014 -1.473 -0.144 1.00 0.00 O ATOM 84 CB ARG A 6 -8.324 1.532 -0.175 1.00 0.00 C ATOM 85 CG ARG A 6 -9.042 2.466 0.770 1.00 0.00 C ATOM 86 CD ARG A 6 -10.210 3.133 0.078 1.00 0.00 C ATOM 87 NE ARG A 6 -11.118 2.152 -0.534 1.00 0.00 N ATOM 88 CZ ARG A 6 -12.289 2.434 -1.104 1.00 0.00 C ATOM 89 NH1 ARG A 6 -12.817 3.652 -1.007 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.949 1.484 -1.738 1.00 0.00 N ATOM 0 H ARG A 6 -6.195 2.736 0.230 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.350 0.481 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.018 2.093 -1.058 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.024 0.766 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.396 1.911 1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.349 3.224 1.137 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.761 3.738 0.798 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.838 3.811 -0.690 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.827 1.174 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.325 4.382 -0.492 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.714 3.856 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.562 0.542 -1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.846 1.692 -2.177 1.00 0.00 H new ATOM 104 N LYS A 7 -6.003 -0.039 -1.536 1.00 0.00 N ATOM 105 CA LYS A 7 -5.573 -1.077 -2.457 1.00 0.00 C ATOM 106 C LYS A 7 -4.535 -1.975 -1.811 1.00 0.00 C ATOM 107 O LYS A 7 -4.421 -3.157 -2.152 1.00 0.00 O ATOM 108 CB LYS A 7 -5.074 -0.481 -3.774 1.00 0.00 C ATOM 109 CG LYS A 7 -6.150 0.288 -4.536 1.00 0.00 C ATOM 110 CD LYS A 7 -7.310 -0.621 -4.939 1.00 0.00 C ATOM 111 CE LYS A 7 -8.445 0.159 -5.587 1.00 0.00 C ATOM 112 NZ LYS A 7 -8.013 0.906 -6.787 1.00 0.00 N ATOM 0 H LYS A 7 -5.712 0.903 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.437 -1.696 -2.697 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.237 0.187 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.694 -1.283 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.524 1.103 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.714 0.739 -5.427 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.951 -1.382 -5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.685 -1.143 -4.059 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.243 -0.530 -5.861 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.862 0.857 -4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.844 1.321 -7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.358 1.664 -6.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.533 0.259 -7.444 1.00 0.00 H new ATOM 126 N CYS A 8 -3.811 -1.422 -0.862 1.00 0.00 N ATOM 127 CA CYS A 8 -2.860 -2.182 -0.074 1.00 0.00 C ATOM 128 C CYS A 8 -3.606 -3.163 0.804 1.00 0.00 C ATOM 129 O CYS A 8 -3.330 -4.350 0.789 1.00 0.00 O ATOM 130 CB CYS A 8 -2.053 -1.254 0.809 1.00 0.00 C ATOM 131 SG CYS A 8 -1.131 0.001 -0.082 1.00 0.00 S ATOM 0 H CYS A 8 -3.864 -0.434 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.190 -2.714 -0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.727 -0.763 1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.356 -1.849 1.400 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.957 0.775 -0.721 1.00 0.00 H new ATOM 136 N LYS A 9 -4.603 -2.655 1.522 1.00 0.00 N ATOM 137 CA LYS A 9 -5.420 -3.458 2.433 1.00 0.00 C ATOM 138 C LYS A 9 -6.198 -4.517 1.657 1.00 0.00 C ATOM 139 O LYS A 9 -6.542 -5.572 2.187 1.00 0.00 O ATOM 140 CB LYS A 9 -6.380 -2.546 3.200 1.00 0.00 C ATOM 141 CG LYS A 9 -5.676 -1.478 4.033 1.00 0.00 C ATOM 142 CD LYS A 9 -6.658 -0.489 4.656 1.00 0.00 C ATOM 143 CE LYS A 9 -7.592 -1.159 5.648 1.00 0.00 C ATOM 144 NZ LYS A 9 -8.554 -0.203 6.224 1.00 0.00 N ATOM 0 H LYS A 9 -4.870 -1.671 1.490 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.767 -3.966 3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.049 -2.059 2.491 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.001 -3.156 3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.098 -1.959 4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.969 -0.937 3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.104 0.303 5.159 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.245 -0.017 3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.133 -1.965 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.008 -1.613 6.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.174 -0.697 6.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.039 0.552 6.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.129 0.212 5.463 1.00 0.00 H new ATOM 158 N GLU A 10 -6.469 -4.214 0.407 1.00 0.00 N ATOM 159 CA GLU A 10 -7.138 -5.117 -0.492 1.00 0.00 C ATOM 160 C GLU A 10 -6.193 -6.246 -0.897 1.00 0.00 C ATOM 161 O GLU A 10 -6.564 -7.423 -0.878 1.00 0.00 O ATOM 162 CB GLU A 10 -7.583 -4.350 -1.726 1.00 0.00 C ATOM 163 CG GLU A 10 -8.232 -5.194 -2.792 1.00 0.00 C ATOM 164 CD GLU A 10 -8.573 -4.384 -3.995 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.672 -4.083 -4.786 1.00 0.00 O ATOM 166 OE2 GLU A 10 -9.762 -4.040 -4.183 1.00 0.00 O ATOM 0 H GLU A 10 -6.225 -3.319 -0.016 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.007 -5.549 0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.283 -3.573 -1.421 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.717 -3.848 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.560 -6.004 -3.076 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.136 -5.654 -2.393 1.00 0.00 H new ATOM 173 N LEU A 11 -4.979 -5.866 -1.254 1.00 0.00 N ATOM 174 CA LEU A 11 -3.950 -6.792 -1.697 1.00 0.00 C ATOM 175 C LEU A 11 -3.491 -7.677 -0.537 1.00 0.00 C ATOM 176 O LEU A 11 -3.173 -8.858 -0.714 1.00 0.00 O ATOM 177 CB LEU A 11 -2.772 -5.993 -2.262 1.00 0.00 C ATOM 178 CG LEU A 11 -1.604 -6.792 -2.853 1.00 0.00 C ATOM 179 CD1 LEU A 11 -2.059 -7.675 -4.008 1.00 0.00 C ATOM 180 CD2 LEU A 11 -0.500 -5.852 -3.304 1.00 0.00 C ATOM 0 H LEU A 11 -4.675 -4.892 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.354 -7.441 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.155 -5.330 -3.038 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.380 -5.360 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.215 -7.445 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.206 -8.227 -4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.813 -8.378 -3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.485 -7.053 -4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.323 -6.432 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.888 -5.173 -4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.142 -5.276 -2.451 1.00 0.00 H new ATOM 204 N THR A 13 -0.853 -8.055 2.650 1.00 0.00 N ATOM 205 CA THR A 13 0.436 -7.573 3.086 1.00 0.00 C ATOM 206 C THR A 13 1.451 -7.805 1.950 1.00 0.00 C ATOM 207 O THR A 13 2.642 -7.485 2.057 1.00 0.00 O ATOM 208 CB THR A 13 0.898 -8.261 4.421 1.00 0.00 C ATOM 209 OG1 THR A 13 2.092 -7.637 4.926 1.00 0.00 O ATOM 210 CG2 THR A 13 1.159 -9.753 4.227 1.00 0.00 C ATOM 0 HA THR A 13 0.367 -6.507 3.305 1.00 0.00 H new ATOM 0 HB THR A 13 0.087 -8.140 5.139 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.669 -7.380 4.177 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.476 -10.193 5.172 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.245 -10.241 3.888 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.942 -9.891 3.481 1.00 0.00 H new ATOM 218 N ARG A 14 0.940 -8.324 0.841 1.00 0.00 N ATOM 219 CA ARG A 14 1.746 -8.646 -0.321 1.00 0.00 C ATOM 220 C ARG A 14 2.267 -7.367 -0.989 1.00 0.00 C ATOM 221 O ARG A 14 1.653 -6.308 -0.858 1.00 0.00 O ATOM 222 CB ARG A 14 0.931 -9.494 -1.313 1.00 0.00 C ATOM 223 CG ARG A 14 0.476 -10.842 -0.759 1.00 0.00 C ATOM 224 CD ARG A 14 1.662 -11.711 -0.358 1.00 0.00 C ATOM 225 NE ARG A 14 2.550 -11.988 -1.494 1.00 0.00 N ATOM 226 CZ ARG A 14 3.883 -12.063 -1.431 1.00 0.00 C ATOM 227 NH1 ARG A 14 4.513 -11.970 -0.266 1.00 0.00 N ATOM 228 NH2 ARG A 14 4.582 -12.247 -2.533 1.00 0.00 N ATOM 0 H ARG A 14 -0.052 -8.533 0.726 1.00 0.00 H new ATOM 0 HA ARG A 14 2.608 -9.229 0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.053 -8.927 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.532 -9.665 -2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.168 -10.682 0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.120 -11.362 -1.509 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.226 -11.213 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.299 -12.652 0.056 1.00 0.00 H new ATOM 0 HE ARG A 14 2.115 -12.135 -2.405 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.979 -11.840 0.593 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.531 -12.029 -0.230 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.106 -12.332 -3.431 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.599 -12.305 -2.488 1.00 0.00 H new ATOM 406 N SER A 25 2.601 7.389 2.183 1.00 0.00 N ATOM 407 CA SER A 25 1.901 8.382 1.427 1.00 0.00 C ATOM 408 C SER A 25 0.604 8.724 2.153 1.00 0.00 C ATOM 409 O SER A 25 0.189 8.016 3.100 1.00 0.00 O ATOM 410 CB SER A 25 1.641 7.881 -0.010 1.00 0.00 C ATOM 411 OG SER A 25 1.003 8.857 -0.816 1.00 0.00 O ATOM 0 HA SER A 25 2.504 9.286 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.588 7.597 -0.470 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.023 6.984 0.027 1.00 0.00 H new ATOM 0 HG SER A 25 1.004 8.561 -1.750 1.00 0.00 H new ATOM 417 N ASP A 26 -0.015 9.794 1.739 1.00 0.00 N ATOM 418 CA ASP A 26 -1.222 10.286 2.376 1.00 0.00 C ATOM 419 C ASP A 26 -2.442 9.830 1.579 1.00 0.00 C ATOM 420 O ASP A 26 -3.574 10.038 1.987 1.00 0.00 O ATOM 421 CB ASP A 26 -1.158 11.829 2.455 1.00 0.00 C ATOM 422 CG ASP A 26 -2.233 12.460 3.320 1.00 0.00 C ATOM 423 OD1 ASP A 26 -2.084 12.466 4.554 1.00 0.00 O ATOM 424 OD2 ASP A 26 -3.214 13.020 2.786 1.00 0.00 O ATOM 0 H ASP A 26 0.298 10.357 0.948 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.305 9.886 3.387 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.181 12.120 2.841 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.236 12.235 1.447 1.00 0.00 H new