USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 242 hydrogens (11 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 Set 1.1: A 32 TYR OH : rot 6:sc= 1.2 USER MOD Set 1.2: A 34 GLN : amide:sc= -2.1! X(o=-0.9!,f=-0.95) USER MOD Set 2.1: A 24 THR OG1 : rot -2:sc= 1.66 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.739 K(o=2.4,f=0.23) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.703 K(o=0.7,f=-4.3!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ 157:sc= 0.195 (180deg=0.0487) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 4 HIS : no HD1:sc= -0.66 K(o=-0.66,f=0.078) USER MOD Single : A 7 GLN : amide:sc= -1.55! X(o=-1.5!,f=-1.4) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00772 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0857 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -21:sc= 0.942 USER MOD Single : A 29 ASN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 159:sc= 0.734 USER MOD Single : A 101 MAN O2 : rot 143:sc= 0.134 USER MOD Single : A 101 MAN O3 : rot 150:sc= 0.174 USER MOD Single : A 101 MAN O4 : rot -64:sc= 0.712 USER MOD Single : A 101 MAN O6 : rot -34:sc= 0.1 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.153 5.881 8.200 1.00 0.00 N ATOM 2 CA THR A 1 -2.797 6.403 6.910 1.00 0.00 C ATOM 3 C THR A 1 -1.361 5.992 6.581 1.00 0.00 C ATOM 4 O THR A 1 -0.405 6.398 7.270 1.00 0.00 O ATOM 5 CB THR A 1 -2.950 7.922 6.960 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.243 8.200 7.509 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.869 8.525 5.577 1.00 0.00 C ATOM 0 H1 THR A 1 -3.929 6.446 8.601 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.460 4.892 8.102 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.329 5.927 8.833 1.00 0.00 H new ATOM 0 HA THR A 1 -3.443 6.007 6.127 1.00 0.00 H new ATOM 0 HB THR A 1 -2.150 8.351 7.563 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.376 9.170 7.558 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.981 9.607 5.645 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.902 8.288 5.133 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.665 8.116 4.955 1.00 0.00 H new ATOM 17 N GLN A 2 -1.207 5.182 5.549 1.00 0.00 N ATOM 18 CA GLN A 2 0.076 4.638 5.195 1.00 0.00 C ATOM 19 C GLN A 2 0.948 5.711 4.549 1.00 0.00 C ATOM 20 O GLN A 2 0.467 6.565 3.817 1.00 0.00 O ATOM 21 CB GLN A 2 -0.080 3.401 4.297 1.00 0.00 C ATOM 22 CG GLN A 2 1.224 2.652 4.041 1.00 0.00 C ATOM 23 CD GLN A 2 1.871 2.168 5.323 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.673 2.883 5.940 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.552 0.977 5.728 1.00 0.00 N ATOM 0 H GLN A 2 -1.970 4.888 4.939 1.00 0.00 H new ATOM 0 HA GLN A 2 0.580 4.308 6.104 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.795 2.719 4.757 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.504 3.710 3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.029 1.799 3.391 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.917 3.305 3.511 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.888 0.417 5.193 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.966 0.601 6.581 1.00 0.00 H new ATOM 34 N SER A 3 2.199 5.664 4.844 1.00 0.00 N ATOM 35 CA SER A 3 3.151 6.647 4.407 1.00 0.00 C ATOM 36 C SER A 3 3.933 6.121 3.198 1.00 0.00 C ATOM 37 O SER A 3 3.798 4.942 2.821 1.00 0.00 O ATOM 38 CB SER A 3 4.074 6.923 5.593 1.00 0.00 C ATOM 39 OG SER A 3 5.212 7.780 5.287 1.00 0.00 O ATOM 0 H SER A 3 2.609 4.923 5.412 1.00 0.00 H new ATOM 0 HA SER A 3 2.660 7.567 4.090 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.492 7.385 6.390 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.444 5.973 5.978 1.00 0.00 H new ATOM 44 N HIS A 4 4.735 6.986 2.589 1.00 0.00 N ATOM 45 CA HIS A 4 5.568 6.609 1.460 1.00 0.00 C ATOM 46 C HIS A 4 6.528 5.496 1.873 1.00 0.00 C ATOM 47 O HIS A 4 7.126 5.564 2.955 1.00 0.00 O ATOM 48 CB HIS A 4 6.343 7.836 0.928 1.00 0.00 C ATOM 49 CG HIS A 4 7.368 7.532 -0.143 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.702 7.826 -0.014 1.00 0.00 N ATOM 51 CD2 HIS A 4 7.237 6.947 -1.351 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.346 7.431 -1.092 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.479 6.892 -1.920 1.00 0.00 N ATOM 0 H HIS A 4 4.824 7.964 2.864 1.00 0.00 H new ATOM 0 HA HIS A 4 4.932 6.238 0.656 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.626 8.554 0.530 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.847 8.319 1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.318 6.587 -1.789 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.407 7.533 -1.267 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.697 6.498 -2.835 1.00 0.00 H new ATOM 62 N ALA A 5 6.624 4.476 1.013 1.00 0.00 N ATOM 63 CA ALA A 5 7.499 3.302 1.193 1.00 0.00 C ATOM 64 C ALA A 5 6.907 2.279 2.162 1.00 0.00 C ATOM 65 O ALA A 5 7.575 1.323 2.559 1.00 0.00 O ATOM 66 CB ALA A 5 8.939 3.686 1.564 1.00 0.00 C ATOM 0 H ALA A 5 6.083 4.439 0.149 1.00 0.00 H new ATOM 0 HA ALA A 5 7.554 2.815 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.537 2.783 1.684 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.367 4.302 0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.937 4.246 2.499 1.00 0.00 H new ATOM 72 N GLY A 6 5.652 2.467 2.512 1.00 0.00 N ATOM 73 CA GLY A 6 4.966 1.520 3.356 1.00 0.00 C ATOM 74 C GLY A 6 3.988 0.697 2.544 1.00 0.00 C ATOM 75 O GLY A 6 3.624 1.096 1.424 1.00 0.00 O ATOM 0 H GLY A 6 5.089 3.267 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.690 0.863 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.436 2.048 4.149 1.00 0.00 H new ATOM 79 N GLN A 7 3.557 -0.431 3.085 1.00 0.00 N ATOM 80 CA GLN A 7 2.623 -1.308 2.399 1.00 0.00 C ATOM 81 C GLN A 7 1.215 -0.792 2.601 1.00 0.00 C ATOM 82 O GLN A 7 0.696 -0.802 3.708 1.00 0.00 O ATOM 83 CB GLN A 7 2.763 -2.745 2.904 1.00 0.00 C ATOM 84 CG GLN A 7 1.867 -3.774 2.213 1.00 0.00 C ATOM 85 CD GLN A 7 2.176 -5.184 2.688 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.307 -5.484 3.058 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.205 -6.055 2.663 1.00 0.00 N ATOM 0 H GLN A 7 3.843 -0.763 4.006 1.00 0.00 H new ATOM 0 HA GLN A 7 2.847 -1.314 1.332 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.801 -3.054 2.785 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.547 -2.759 3.972 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.821 -3.542 2.414 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.006 -3.713 1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.276 -5.774 2.350 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.375 -7.017 2.956 1.00 0.00 H new ATOM 96 N CYS A 8 0.625 -0.321 1.546 1.00 0.00 N ATOM 97 CA CYS A 8 -0.683 0.299 1.621 1.00 0.00 C ATOM 98 C CYS A 8 -1.821 -0.683 1.499 1.00 0.00 C ATOM 99 O CYS A 8 -2.833 -0.512 2.129 1.00 0.00 O ATOM 100 CB CYS A 8 -0.821 1.369 0.565 1.00 0.00 C ATOM 101 SG CYS A 8 -0.494 0.780 -1.128 1.00 0.00 S ATOM 0 H CYS A 8 1.025 -0.350 0.608 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.750 0.741 2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.829 1.780 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.134 2.184 0.795 1.00 0.00 H new ATOM 106 N GLY A 9 -1.668 -1.713 0.704 1.00 0.00 N ATOM 107 CA GLY A 9 -2.779 -2.607 0.538 1.00 0.00 C ATOM 108 C GLY A 9 -2.551 -3.651 -0.499 1.00 0.00 C ATOM 109 O GLY A 9 -2.963 -3.506 -1.650 1.00 0.00 O ATOM 0 H GLY A 9 -0.822 -1.945 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.990 -3.092 1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.664 -2.029 0.272 1.00 0.00 H new ATOM 113 N GLY A 10 -1.851 -4.662 -0.119 1.00 0.00 N ATOM 114 CA GLY A 10 -1.658 -5.794 -0.974 1.00 0.00 C ATOM 115 C GLY A 10 -2.375 -6.953 -0.363 1.00 0.00 C ATOM 116 O GLY A 10 -2.887 -6.805 0.761 1.00 0.00 O ATOM 0 H GLY A 10 -1.394 -4.733 0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.044 -5.589 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.596 -6.015 -1.082 1.00 0.00 H new ATOM 120 N ILE A 11 -2.425 -8.079 -1.057 1.00 0.00 N ATOM 121 CA ILE A 11 -3.083 -9.279 -0.538 1.00 0.00 C ATOM 122 C ILE A 11 -2.500 -9.653 0.833 1.00 0.00 C ATOM 123 O ILE A 11 -1.334 -10.043 0.940 1.00 0.00 O ATOM 124 CB ILE A 11 -2.935 -10.492 -1.508 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.545 -10.170 -2.882 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.600 -11.741 -0.917 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.355 -11.273 -3.912 1.00 0.00 C ATOM 0 H ILE A 11 -2.018 -8.192 -1.985 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.144 -9.048 -0.442 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.871 -10.690 -1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.611 -9.979 -2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.098 -9.251 -3.261 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.486 -12.576 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.127 -11.990 0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.660 -11.547 -0.755 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.812 -10.973 -4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.290 -11.449 -4.064 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.827 -12.189 -3.556 1.00 0.00 H new ATOM 139 N GLY A 12 -3.303 -9.507 1.862 1.00 0.00 N ATOM 140 CA GLY A 12 -2.859 -9.835 3.189 1.00 0.00 C ATOM 141 C GLY A 12 -2.771 -8.638 4.105 1.00 0.00 C ATOM 142 O GLY A 12 -2.555 -8.788 5.311 1.00 0.00 O ATOM 0 H GLY A 12 -4.262 -9.165 1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.542 -10.565 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.880 -10.310 3.129 1.00 0.00 H new ATOM 146 N TYR A 13 -2.933 -7.460 3.563 1.00 0.00 N ATOM 147 CA TYR A 13 -2.885 -6.265 4.370 1.00 0.00 C ATOM 148 C TYR A 13 -4.304 -5.788 4.634 1.00 0.00 C ATOM 149 O TYR A 13 -5.009 -5.341 3.718 1.00 0.00 O ATOM 150 CB TYR A 13 -2.048 -5.182 3.682 1.00 0.00 C ATOM 151 CG TYR A 13 -1.817 -3.930 4.509 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.819 -3.887 5.474 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.577 -2.794 4.310 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.592 -2.741 6.216 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.358 -1.650 5.046 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.371 -1.626 5.997 1.00 0.00 C ATOM 157 OH TYR A 13 -1.145 -0.471 6.716 1.00 0.00 O ATOM 0 H TYR A 13 -3.099 -7.300 2.569 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.405 -6.485 5.324 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.080 -5.607 3.414 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.540 -4.899 2.752 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.210 -4.762 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.357 -2.803 3.564 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.190 -2.721 6.961 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.964 -0.773 4.874 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.783 0.219 6.436 1.00 0.00 H new ATOM 167 N SER A 14 -4.725 -5.909 5.863 1.00 0.00 N ATOM 168 CA SER A 14 -6.068 -5.553 6.251 1.00 0.00 C ATOM 169 C SER A 14 -6.105 -4.261 7.080 1.00 0.00 C ATOM 170 O SER A 14 -7.159 -3.857 7.602 1.00 0.00 O ATOM 171 CB SER A 14 -6.697 -6.740 6.982 1.00 0.00 C ATOM 172 OG SER A 14 -5.766 -7.334 7.893 1.00 0.00 O ATOM 0 H SER A 14 -4.147 -6.258 6.628 1.00 0.00 H new ATOM 0 HA SER A 14 -6.658 -5.337 5.360 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.582 -6.409 7.525 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.027 -7.484 6.257 1.00 0.00 H new ATOM 0 HG SER A 14 -6.192 -8.089 8.350 1.00 0.00 H new ATOM 178 N GLY A 15 -4.955 -3.616 7.180 1.00 0.00 N ATOM 179 CA GLY A 15 -4.845 -2.367 7.896 1.00 0.00 C ATOM 180 C GLY A 15 -5.259 -1.174 7.043 1.00 0.00 C ATOM 181 O GLY A 15 -5.884 -1.357 5.989 1.00 0.00 O ATOM 0 H GLY A 15 -4.081 -3.944 6.769 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.469 -2.406 8.789 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.817 -2.232 8.231 1.00 0.00 H new ATOM 185 N PRO A 16 -4.925 0.060 7.475 1.00 0.00 N ATOM 186 CA PRO A 16 -5.277 1.288 6.748 1.00 0.00 C ATOM 187 C PRO A 16 -4.673 1.325 5.345 1.00 0.00 C ATOM 188 O PRO A 16 -3.453 1.441 5.180 1.00 0.00 O ATOM 189 CB PRO A 16 -4.696 2.412 7.618 1.00 0.00 C ATOM 190 CG PRO A 16 -3.684 1.747 8.481 1.00 0.00 C ATOM 191 CD PRO A 16 -4.189 0.358 8.712 1.00 0.00 C ATOM 0 HA PRO A 16 -6.353 1.372 6.596 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.242 3.191 7.005 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.472 2.889 8.216 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.708 1.732 7.997 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.564 2.281 9.424 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.373 -0.346 8.875 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.835 0.305 9.588 1.00 0.00 H new ATOM 199 N THR A 17 -5.529 1.222 4.363 1.00 0.00 N ATOM 200 CA THR A 17 -5.137 1.147 2.980 1.00 0.00 C ATOM 201 C THR A 17 -4.964 2.524 2.325 1.00 0.00 C ATOM 202 O THR A 17 -4.442 2.638 1.207 1.00 0.00 O ATOM 203 CB THR A 17 -6.174 0.311 2.231 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.493 0.701 2.684 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.964 -1.175 2.506 1.00 0.00 C ATOM 0 H THR A 17 -6.539 1.187 4.505 1.00 0.00 H new ATOM 0 HA THR A 17 -4.155 0.676 2.929 1.00 0.00 H new ATOM 0 HB THR A 17 -6.071 0.483 1.160 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.170 0.174 2.211 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.712 -1.754 1.964 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.968 -1.469 2.176 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.062 -1.365 3.575 1.00 0.00 H new ATOM 213 N VAL A 18 -5.405 3.555 3.012 1.00 0.00 N ATOM 214 CA VAL A 18 -5.294 4.909 2.513 1.00 0.00 C ATOM 215 C VAL A 18 -3.883 5.451 2.767 1.00 0.00 C ATOM 216 O VAL A 18 -3.350 5.327 3.882 1.00 0.00 O ATOM 217 CB VAL A 18 -6.390 5.851 3.137 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.331 5.873 4.663 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.289 7.267 2.575 1.00 0.00 C ATOM 0 H VAL A 18 -5.848 3.480 3.927 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.469 4.889 1.437 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.357 5.436 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.106 6.536 5.048 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.492 4.866 5.048 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.353 6.233 4.984 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.059 7.893 3.026 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.306 7.680 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.429 7.240 1.494 1.00 0.00 H new ATOM 229 N CYS A 19 -3.276 6.004 1.742 1.00 0.00 N ATOM 230 CA CYS A 19 -1.951 6.567 1.853 1.00 0.00 C ATOM 231 C CYS A 19 -2.030 8.035 2.206 1.00 0.00 C ATOM 232 O CYS A 19 -3.121 8.629 2.222 1.00 0.00 O ATOM 233 CB CYS A 19 -1.157 6.398 0.549 1.00 0.00 C ATOM 234 SG CYS A 19 -0.895 4.679 0.044 1.00 0.00 S ATOM 0 H CYS A 19 -3.686 6.076 0.811 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.432 6.028 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.681 6.922 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.187 6.881 0.665 1.00 0.00 H new ATOM 239 N ALA A 20 -0.894 8.598 2.553 1.00 0.00 N ATOM 240 CA ALA A 20 -0.774 10.008 2.806 1.00 0.00 C ATOM 241 C ALA A 20 -1.164 10.764 1.554 1.00 0.00 C ATOM 242 O ALA A 20 -0.804 10.351 0.441 1.00 0.00 O ATOM 243 CB ALA A 20 0.656 10.346 3.189 1.00 0.00 C ATOM 0 H ALA A 20 -0.022 8.081 2.667 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.431 10.291 3.628 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.739 11.416 3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.932 9.795 4.088 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.326 10.069 2.375 1.00 0.00 H new ATOM 249 N SER A 21 -1.911 11.826 1.714 1.00 0.00 N ATOM 250 CA SER A 21 -2.350 12.605 0.596 1.00 0.00 C ATOM 251 C SER A 21 -1.144 13.151 -0.170 1.00 0.00 C ATOM 252 O SER A 21 -0.289 13.862 0.395 1.00 0.00 O ATOM 253 CB SER A 21 -3.284 13.712 1.069 1.00 0.00 C ATOM 254 OG SER A 21 -4.433 13.151 1.717 1.00 0.00 O ATOM 0 H SER A 21 -2.228 12.170 2.620 1.00 0.00 H new ATOM 0 HA SER A 21 -2.913 11.975 -0.093 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.757 14.373 1.757 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.597 14.320 0.220 1.00 0.00 H new ATOM 0 HG SER A 21 -5.024 13.873 2.018 1.00 0.00 H new ATOM 260 N GLY A 22 -1.070 12.795 -1.430 1.00 0.00 N ATOM 261 CA GLY A 22 0.060 13.144 -2.250 1.00 0.00 C ATOM 262 C GLY A 22 0.855 11.909 -2.636 1.00 0.00 C ATOM 263 O GLY A 22 1.756 11.974 -3.479 1.00 0.00 O ATOM 0 H GLY A 22 -1.790 12.257 -1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.283 13.656 -3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.703 13.841 -1.712 1.00 0.00 H new ATOM 267 N THR A 23 0.535 10.783 -2.021 1.00 0.00 N ATOM 268 CA THR A 23 1.145 9.525 -2.384 1.00 0.00 C ATOM 269 C THR A 23 0.049 8.562 -2.796 1.00 0.00 C ATOM 270 O THR A 23 -1.055 8.580 -2.222 1.00 0.00 O ATOM 271 CB THR A 23 2.009 8.903 -1.243 1.00 0.00 C ATOM 272 OG1 THR A 23 1.215 8.661 -0.073 1.00 0.00 O ATOM 273 CG2 THR A 23 3.163 9.819 -0.872 1.00 0.00 C ATOM 0 H THR A 23 -0.147 10.719 -1.265 1.00 0.00 H new ATOM 0 HA THR A 23 1.832 9.714 -3.209 1.00 0.00 H new ATOM 0 HB THR A 23 2.404 7.958 -1.616 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.411 9.220 -0.102 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.749 9.362 -0.075 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.798 9.976 -1.744 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.772 10.777 -0.531 1.00 0.00 H new ATOM 281 N THR A 24 0.316 7.757 -3.774 1.00 0.00 N ATOM 282 CA THR A 24 -0.680 6.864 -4.281 1.00 0.00 C ATOM 283 C THR A 24 -0.356 5.421 -3.953 1.00 0.00 C ATOM 284 O THR A 24 0.801 5.009 -4.017 1.00 0.00 O ATOM 285 CB THR A 24 -0.882 7.064 -5.805 1.00 0.00 C ATOM 286 OG1 THR A 24 0.396 6.997 -6.518 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.539 8.409 -6.071 1.00 0.00 C ATOM 0 H THR A 24 1.221 7.698 -4.241 1.00 0.00 H new ATOM 0 HA THR A 24 -1.620 7.104 -3.784 1.00 0.00 H new ATOM 0 HB THR A 24 -1.526 6.263 -6.168 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.123 6.865 -5.874 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.677 8.541 -7.144 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.508 8.445 -5.573 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.904 9.207 -5.686 1.00 0.00 H new ATOM 295 N CYS A 25 -1.364 4.666 -3.585 1.00 0.00 N ATOM 296 CA CYS A 25 -1.196 3.273 -3.259 1.00 0.00 C ATOM 297 C CYS A 25 -1.072 2.487 -4.537 1.00 0.00 C ATOM 298 O CYS A 25 -2.061 2.280 -5.254 1.00 0.00 O ATOM 299 CB CYS A 25 -2.382 2.750 -2.436 1.00 0.00 C ATOM 300 SG CYS A 25 -2.289 0.966 -2.044 1.00 0.00 S ATOM 0 H CYS A 25 -2.324 5.002 -3.504 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.295 3.156 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.441 3.313 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.304 2.943 -2.984 1.00 0.00 H new ATOM 305 N GLN A 26 0.121 2.105 -4.870 1.00 0.00 N ATOM 306 CA GLN A 26 0.338 1.382 -6.074 1.00 0.00 C ATOM 307 C GLN A 26 0.630 -0.059 -5.785 1.00 0.00 C ATOM 308 O GLN A 26 1.512 -0.382 -4.970 1.00 0.00 O ATOM 309 CB GLN A 26 1.428 2.024 -6.914 1.00 0.00 C ATOM 310 CG GLN A 26 1.089 3.445 -7.322 1.00 0.00 C ATOM 311 CD GLN A 26 2.134 4.081 -8.196 1.00 0.00 C ATOM 312 OE1 GLN A 26 2.822 3.407 -8.973 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.260 5.372 -8.086 1.00 0.00 N ATOM 0 H GLN A 26 0.960 2.285 -4.319 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.579 1.418 -6.662 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.362 2.024 -6.352 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.594 1.423 -7.808 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.135 3.446 -7.850 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.958 4.051 -6.426 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.671 5.888 -7.432 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.947 5.868 -8.654 1.00 0.00 H new ATOM 322 N VAL A 27 -0.126 -0.921 -6.415 1.00 0.00 N ATOM 323 CA VAL A 27 0.032 -2.340 -6.252 1.00 0.00 C ATOM 324 C VAL A 27 1.207 -2.795 -7.099 1.00 0.00 C ATOM 325 O VAL A 27 1.083 -2.981 -8.314 1.00 0.00 O ATOM 326 CB VAL A 27 -1.260 -3.113 -6.652 1.00 0.00 C ATOM 327 CG1 VAL A 27 -1.105 -4.612 -6.423 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.456 -2.581 -5.877 1.00 0.00 C ATOM 0 H VAL A 27 -0.872 -0.655 -7.058 1.00 0.00 H new ATOM 0 HA VAL A 27 0.219 -2.557 -5.200 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.428 -2.953 -7.717 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.024 -5.121 -6.712 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.277 -4.988 -7.024 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.902 -4.800 -5.369 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.351 -3.131 -6.167 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.283 -2.708 -4.808 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.592 -1.523 -6.099 1.00 0.00 H new ATOM 338 N LEU A 28 2.355 -2.879 -6.471 1.00 0.00 N ATOM 339 CA LEU A 28 3.568 -3.274 -7.144 1.00 0.00 C ATOM 340 C LEU A 28 3.519 -4.764 -7.375 1.00 0.00 C ATOM 341 O LEU A 28 3.421 -5.232 -8.499 1.00 0.00 O ATOM 342 CB LEU A 28 4.799 -2.904 -6.290 1.00 0.00 C ATOM 343 CG LEU A 28 4.947 -1.425 -5.904 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.213 -1.214 -5.091 1.00 0.00 C ATOM 345 CD2 LEU A 28 4.943 -0.528 -7.137 1.00 0.00 C ATOM 0 H LEU A 28 2.474 -2.675 -5.479 1.00 0.00 H new ATOM 0 HA LEU A 28 3.651 -2.753 -8.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.768 -3.494 -5.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.694 -3.206 -6.834 1.00 0.00 H new ATOM 0 HG LEU A 28 4.089 -1.149 -5.291 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.303 -0.161 -4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.166 -1.815 -4.183 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.079 -1.515 -5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.049 0.513 -6.830 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.773 -0.801 -7.788 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.003 -0.653 -7.675 1.00 0.00 H new ATOM 357 N ASN A 29 3.623 -5.488 -6.308 1.00 0.00 N ATOM 358 CA ASN A 29 3.487 -6.920 -6.313 1.00 0.00 C ATOM 359 C ASN A 29 2.052 -7.230 -5.928 1.00 0.00 C ATOM 360 O ASN A 29 1.393 -6.357 -5.386 1.00 0.00 O ATOM 361 CB ASN A 29 4.475 -7.565 -5.331 1.00 0.00 C ATOM 362 CG ASN A 29 5.924 -7.310 -5.699 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.510 -8.049 -6.484 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.523 -6.298 -5.117 1.00 0.00 N ATOM 0 H ASN A 29 3.809 -5.097 -5.384 1.00 0.00 H new ATOM 0 HA ASN A 29 3.715 -7.328 -7.298 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.287 -7.180 -4.329 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.297 -8.640 -5.298 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.506 -6.106 -5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.006 -5.703 -4.469 1.00 0.00 H new ATOM 371 N PRO A 30 1.534 -8.453 -6.157 1.00 0.00 N ATOM 372 CA PRO A 30 0.156 -8.779 -5.785 1.00 0.00 C ATOM 373 C PRO A 30 -0.075 -8.660 -4.275 1.00 0.00 C ATOM 374 O PRO A 30 -1.157 -8.280 -3.825 1.00 0.00 O ATOM 375 CB PRO A 30 -0.016 -10.235 -6.242 1.00 0.00 C ATOM 376 CG PRO A 30 1.043 -10.432 -7.267 1.00 0.00 C ATOM 377 CD PRO A 30 2.196 -9.586 -6.819 1.00 0.00 C ATOM 0 HA PRO A 30 -0.560 -8.096 -6.243 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.103 -10.929 -5.410 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.009 -10.405 -6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.330 -11.481 -7.338 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.695 -10.129 -8.254 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.852 -10.126 -6.136 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.809 -9.261 -7.659 1.00 0.00 H new ATOM 385 N TYR A 31 0.948 -8.966 -3.495 1.00 0.00 N ATOM 386 CA TYR A 31 0.817 -8.900 -2.054 1.00 0.00 C ATOM 387 C TYR A 31 1.459 -7.624 -1.505 1.00 0.00 C ATOM 388 O TYR A 31 1.095 -7.156 -0.424 1.00 0.00 O ATOM 389 CB TYR A 31 1.474 -10.120 -1.387 1.00 0.00 C ATOM 390 CG TYR A 31 0.944 -11.474 -1.808 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.101 -12.192 -0.980 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.303 -12.038 -3.022 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.366 -13.434 -1.346 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.834 -13.271 -3.397 1.00 0.00 C ATOM 395 CZ TYR A 31 0.002 -13.965 -2.557 1.00 0.00 C ATOM 396 OH TYR A 31 -0.454 -15.212 -2.924 1.00 0.00 O ATOM 0 H TYR A 31 1.865 -9.258 -3.831 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.248 -8.894 -1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.544 -10.090 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.356 -10.026 -0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.196 -11.771 -0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.963 -11.497 -3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.017 -13.987 -0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.119 -13.693 -4.349 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.103 -15.441 -3.810 1.00 0.00 H new ATOM 406 N TYR A 32 2.422 -7.070 -2.221 1.00 0.00 N ATOM 407 CA TYR A 32 3.054 -5.847 -1.766 1.00 0.00 C ATOM 408 C TYR A 32 2.613 -4.635 -2.580 1.00 0.00 C ATOM 409 O TYR A 32 2.976 -4.500 -3.750 1.00 0.00 O ATOM 410 CB TYR A 32 4.584 -5.962 -1.765 1.00 0.00 C ATOM 411 CG TYR A 32 5.277 -4.790 -1.097 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.906 -3.787 -1.838 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.298 -4.691 0.284 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.536 -2.725 -1.202 1.00 0.00 C ATOM 415 CE2 TYR A 32 5.916 -3.640 0.919 1.00 0.00 C ATOM 416 CZ TYR A 32 6.537 -2.662 0.180 1.00 0.00 C ATOM 417 OH TYR A 32 7.162 -1.611 0.832 1.00 0.00 O ATOM 0 H TYR A 32 2.777 -7.440 -3.103 1.00 0.00 H new ATOM 0 HA TYR A 32 2.724 -5.697 -0.738 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.871 -6.882 -1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.935 -6.044 -2.794 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.902 -3.838 -2.917 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.818 -5.457 0.875 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.021 -1.954 -1.782 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.913 -3.583 1.997 1.00 0.00 H new ATOM 0 HH TYR A 32 7.470 -0.954 0.173 1.00 0.00 H new ATOM 427 N SER A 33 1.921 -3.743 -1.949 1.00 0.00 N ATOM 428 CA SER A 33 1.530 -2.503 -2.561 1.00 0.00 C ATOM 429 C SER A 33 2.175 -1.406 -1.756 1.00 0.00 C ATOM 430 O SER A 33 2.277 -1.536 -0.536 1.00 0.00 O ATOM 431 CB SER A 33 0.016 -2.362 -2.541 1.00 0.00 C ATOM 432 OG SER A 33 -0.599 -3.493 -3.126 1.00 0.00 O ATOM 0 H SER A 33 1.605 -3.850 -0.985 1.00 0.00 H new ATOM 0 HA SER A 33 1.846 -2.458 -3.603 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.330 -2.244 -1.514 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.278 -1.462 -3.081 1.00 0.00 H new ATOM 0 HG SER A 33 -1.525 -3.562 -2.811 1.00 0.00 H new ATOM 438 N GLN A 34 2.598 -0.354 -2.392 1.00 0.00 N ATOM 439 CA GLN A 34 3.341 0.670 -1.708 1.00 0.00 C ATOM 440 C GLN A 34 2.864 2.060 -2.094 1.00 0.00 C ATOM 441 O GLN A 34 2.493 2.301 -3.247 1.00 0.00 O ATOM 442 CB GLN A 34 4.830 0.483 -2.007 1.00 0.00 C ATOM 443 CG GLN A 34 5.745 1.520 -1.404 1.00 0.00 C ATOM 444 CD GLN A 34 7.193 1.180 -1.609 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.806 0.526 -0.775 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.740 1.583 -2.717 1.00 0.00 N ATOM 0 H GLN A 34 2.443 -0.180 -3.385 1.00 0.00 H new ATOM 0 HA GLN A 34 3.176 0.576 -0.635 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.135 -0.500 -1.647 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.969 0.484 -3.088 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.534 2.492 -1.849 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.541 1.607 -0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.195 2.126 -3.387 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.714 1.356 -2.917 1.00 0.00 H new ATOM 455 N CYS A 35 2.835 2.948 -1.118 1.00 0.00 N ATOM 456 CA CYS A 35 2.460 4.331 -1.345 1.00 0.00 C ATOM 457 C CYS A 35 3.597 5.073 -2.028 1.00 0.00 C ATOM 458 O CYS A 35 4.714 5.185 -1.469 1.00 0.00 O ATOM 459 CB CYS A 35 2.124 5.021 -0.028 1.00 0.00 C ATOM 460 SG CYS A 35 0.850 4.177 0.948 1.00 0.00 S ATOM 0 H CYS A 35 3.070 2.732 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 35 1.578 4.345 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.032 5.100 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.791 6.038 -0.238 1.00 0.00 H new ATOM 465 N LEU A 36 3.329 5.528 -3.225 1.00 0.00 N ATOM 466 CA LEU A 36 4.251 6.278 -4.032 1.00 0.00 C ATOM 467 C LEU A 36 3.595 7.580 -4.434 1.00 0.00 C ATOM 468 O LEU A 36 3.951 8.624 -3.882 1.00 0.00 O ATOM 469 CB LEU A 36 4.653 5.477 -5.275 1.00 0.00 C ATOM 470 CG LEU A 36 5.436 4.186 -5.033 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.625 3.434 -6.336 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.786 4.502 -4.409 1.00 0.00 C ATOM 473 OXT LEU A 36 2.649 7.553 -5.250 1.00 0.00 O ATOM 0 H LEU A 36 2.428 5.379 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 36 5.155 6.482 -3.459 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.747 5.228 -5.827 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.251 6.123 -5.918 1.00 0.00 H new ATOM 0 HG LEU A 36 4.870 3.557 -4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.184 2.517 -6.149 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.651 3.186 -6.757 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.176 4.058 -7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.335 3.575 -4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.356 5.145 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.637 5.013 -3.458 1.00 0.00 H new TER 485 LEU A 36 HETATM 486 C1 MAN A 101 6.058 7.887 6.414 1.00 0.00 C HETATM 487 C2 MAN A 101 7.315 8.732 6.103 1.00 0.00 C HETATM 488 C3 MAN A 101 8.241 7.992 5.133 1.00 0.00 C HETATM 489 C4 MAN A 101 8.550 6.597 5.659 1.00 0.00 C HETATM 490 C5 MAN A 101 7.252 5.850 5.929 1.00 0.00 C HETATM 491 C6 MAN A 101 7.441 4.462 6.493 1.00 0.00 C HETATM 492 O2 MAN A 101 8.038 8.988 7.291 1.00 0.00 O HETATM 493 O3 MAN A 101 9.472 8.686 5.065 1.00 0.00 O HETATM 494 O4 MAN A 101 9.318 5.905 4.689 1.00 0.00 O HETATM 495 O5 MAN A 101 6.463 6.589 6.886 1.00 0.00 O HETATM 496 O6 MAN A 101 6.176 3.904 6.860 1.00 0.00 O HETATM 0 HO6 MAN A 101 5.589 4.615 7.191 1.00 0.00 H new HETATM 0 HO4 MAN A 101 8.786 5.785 3.875 1.00 0.00 H new HETATM 0 HO3 MAN A 101 10.195 8.052 4.878 1.00 0.00 H new HETATM 0 HO2 MAN A 101 8.999 8.965 7.101 1.00 0.00 H new HETATM 0 H62 MAN A 101 7.928 3.824 5.755 1.00 0.00 H new HETATM 0 H61 MAN A 101 8.096 4.501 7.363 1.00 0.00 H new HETATM 0 H5 MAN A 101 6.764 5.756 4.959 1.00 0.00 H new HETATM 0 H4 MAN A 101 9.112 6.666 6.590 1.00 0.00 H new HETATM 0 H3 MAN A 101 7.752 7.932 4.161 1.00 0.00 H new HETATM 0 H2 MAN A 101 6.981 9.667 5.653 1.00 0.00 H new