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 -160:sc= 1.22 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.395 K(o=0.82,f=-1.6) USER MOD Set 2.1: A 24 THR OG1 : rot 17:sc= 1.83 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.737 K(o=2.6,f=1) USER MOD Single : A 1 THR N :NH3+ -122:sc= 0.171 (180deg=-0.149) USER MOD Single : A 1 THR OG1 : rot -170:sc= -0.129 USER MOD Single : A 2 GLN : amide:sc= 0.233 K(o=0.23,f=-1.1) USER MOD Single : A 4 HIS : no HD1:sc= -0.0751 X(o=-0.075,f=0) USER MOD Single : A 7 GLN : amide:sc=-0.00982 K(o=-0.0098,f=-1.2) USER MOD Single : A 13 TYR OH : rot 151:sc= -0.622 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0126 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.056 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00518 USER MOD Single : A 23 THR OG1 : rot -8:sc= 0.363 USER MOD Single : A 29 ASN : amide:sc= -0.433 X(o=-0.43,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 162:sc= 0.371 USER MOD Single : A 101 MAN O2 : rot 142:sc= 0.525 USER MOD Single : A 101 MAN O3 : rot 153:sc= 0.401 USER MOD Single : A 101 MAN O4 : rot 180:sc= 0.0767 USER MOD Single : A 101 MAN O6 : rot -21:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.758 7.195 8.341 1.00 0.00 N ATOM 2 CA THR A 1 -2.643 6.854 6.945 1.00 0.00 C ATOM 3 C THR A 1 -1.257 6.284 6.691 1.00 0.00 C ATOM 4 O THR A 1 -0.359 6.459 7.512 1.00 0.00 O ATOM 5 CB THR A 1 -2.866 8.109 6.089 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.045 9.171 6.594 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.328 8.535 6.115 1.00 0.00 C ATOM 0 H1 THR A 1 -3.556 6.677 8.760 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.880 6.937 8.835 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.921 8.218 8.436 1.00 0.00 H new ATOM 0 HA THR A 1 -3.395 6.111 6.678 1.00 0.00 H new ATOM 0 HB THR A 1 -2.596 7.883 5.057 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.295 10.013 6.159 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.458 9.426 5.501 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.949 7.730 5.722 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.625 8.755 7.141 1.00 0.00 H new ATOM 17 N GLN A 2 -1.078 5.583 5.597 1.00 0.00 N ATOM 18 CA GLN A 2 0.212 5.014 5.284 1.00 0.00 C ATOM 19 C GLN A 2 1.084 6.086 4.621 1.00 0.00 C ATOM 20 O GLN A 2 0.609 6.839 3.752 1.00 0.00 O ATOM 21 CB GLN A 2 0.047 3.787 4.374 1.00 0.00 C ATOM 22 CG GLN A 2 1.326 2.978 4.158 1.00 0.00 C ATOM 23 CD GLN A 2 1.863 2.389 5.445 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.673 3.006 6.140 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.450 1.194 5.761 1.00 0.00 N ATOM 0 H GLN A 2 -1.807 5.393 4.910 1.00 0.00 H new ATOM 0 HA GLN A 2 0.701 4.680 6.199 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.713 3.133 4.802 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.326 4.118 3.405 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.128 2.174 3.449 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.086 3.618 3.710 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.779 0.712 5.163 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.798 0.741 6.606 1.00 0.00 H new ATOM 34 N SER A 3 2.321 6.181 5.049 1.00 0.00 N ATOM 35 CA SER A 3 3.234 7.176 4.525 1.00 0.00 C ATOM 36 C SER A 3 3.833 6.720 3.197 1.00 0.00 C ATOM 37 O SER A 3 3.546 5.616 2.709 1.00 0.00 O ATOM 38 CB SER A 3 4.378 7.435 5.503 1.00 0.00 C ATOM 39 OG SER A 3 3.925 7.850 6.820 1.00 0.00 O ATOM 0 H SER A 3 2.723 5.576 5.765 1.00 0.00 H new ATOM 0 HA SER A 3 2.661 8.091 4.377 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.976 6.529 5.601 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.031 8.205 5.092 1.00 0.00 H new ATOM 44 N HIS A 4 4.661 7.579 2.612 1.00 0.00 N ATOM 45 CA HIS A 4 5.388 7.256 1.407 1.00 0.00 C ATOM 46 C HIS A 4 6.336 6.111 1.721 1.00 0.00 C ATOM 47 O HIS A 4 7.010 6.141 2.751 1.00 0.00 O ATOM 48 CB HIS A 4 6.181 8.484 0.925 1.00 0.00 C ATOM 49 CG HIS A 4 6.970 8.271 -0.339 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.319 8.035 -0.350 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.587 8.279 -1.637 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.736 7.907 -1.585 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.704 8.049 -2.391 1.00 0.00 N ATOM 0 H HIS A 4 4.842 8.518 2.967 1.00 0.00 H new ATOM 0 HA HIS A 4 4.697 6.965 0.616 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.486 9.309 0.768 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.865 8.790 1.716 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.585 8.438 -2.008 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.754 7.717 -1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.733 7.996 -3.409 1.00 0.00 H new ATOM 62 N ALA A 5 6.348 5.116 0.850 1.00 0.00 N ATOM 63 CA ALA A 5 7.147 3.917 1.008 1.00 0.00 C ATOM 64 C ALA A 5 6.684 3.115 2.218 1.00 0.00 C ATOM 65 O ALA A 5 7.258 3.178 3.303 1.00 0.00 O ATOM 66 CB ALA A 5 8.650 4.195 1.021 1.00 0.00 C ATOM 0 H ALA A 5 5.790 5.121 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 5 6.984 3.301 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.192 3.257 1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.941 4.664 0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.889 4.862 1.849 1.00 0.00 H new ATOM 72 N GLY A 6 5.578 2.457 2.030 1.00 0.00 N ATOM 73 CA GLY A 6 4.998 1.627 3.025 1.00 0.00 C ATOM 74 C GLY A 6 3.961 0.771 2.380 1.00 0.00 C ATOM 75 O GLY A 6 3.402 1.176 1.342 1.00 0.00 O ATOM 0 H GLY A 6 5.048 2.488 1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.762 1.008 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.552 2.234 3.812 1.00 0.00 H new ATOM 79 N GLN A 7 3.707 -0.397 2.933 1.00 0.00 N ATOM 80 CA GLN A 7 2.743 -1.304 2.351 1.00 0.00 C ATOM 81 C GLN A 7 1.336 -0.840 2.668 1.00 0.00 C ATOM 82 O GLN A 7 0.910 -0.852 3.815 1.00 0.00 O ATOM 83 CB GLN A 7 2.977 -2.745 2.809 1.00 0.00 C ATOM 84 CG GLN A 7 2.096 -3.783 2.105 1.00 0.00 C ATOM 85 CD GLN A 7 2.487 -5.207 2.467 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.644 -5.483 2.779 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.564 -6.118 2.386 1.00 0.00 N ATOM 0 H GLN A 7 4.155 -0.739 3.783 1.00 0.00 H new ATOM 0 HA GLN A 7 2.873 -1.294 1.269 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.023 -3.001 2.642 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.801 -2.805 3.883 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.053 -3.615 2.374 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.172 -3.650 1.026 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.613 -5.858 2.125 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.791 -7.093 2.584 1.00 0.00 H new ATOM 96 N CYS A 8 0.657 -0.405 1.654 1.00 0.00 N ATOM 97 CA CYS A 8 -0.682 0.128 1.776 1.00 0.00 C ATOM 98 C CYS A 8 -1.742 -0.945 1.723 1.00 0.00 C ATOM 99 O CYS A 8 -2.685 -0.911 2.483 1.00 0.00 O ATOM 100 CB CYS A 8 -0.911 1.152 0.688 1.00 0.00 C ATOM 101 SG CYS A 8 -0.269 0.617 -0.938 1.00 0.00 S ATOM 0 H CYS A 8 1.014 -0.406 0.699 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.766 0.597 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.979 1.352 0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.432 2.089 0.972 1.00 0.00 H new ATOM 106 N GLY A 9 -1.597 -1.905 0.848 1.00 0.00 N ATOM 107 CA GLY A 9 -2.622 -2.889 0.763 1.00 0.00 C ATOM 108 C GLY A 9 -2.490 -3.792 -0.410 1.00 0.00 C ATOM 109 O GLY A 9 -2.795 -3.404 -1.543 1.00 0.00 O ATOM 0 H GLY A 9 -0.809 -2.019 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.614 -3.488 1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.590 -2.389 0.718 1.00 0.00 H new ATOM 113 N GLY A 10 -1.999 -4.963 -0.159 1.00 0.00 N ATOM 114 CA GLY A 10 -1.921 -5.971 -1.159 1.00 0.00 C ATOM 115 C GLY A 10 -2.867 -7.072 -0.787 1.00 0.00 C ATOM 116 O GLY A 10 -3.782 -6.844 0.018 1.00 0.00 O ATOM 0 H GLY A 10 -1.639 -5.246 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.181 -5.560 -2.135 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.903 -6.354 -1.235 1.00 0.00 H new ATOM 120 N ILE A 11 -2.681 -8.240 -1.332 1.00 0.00 N ATOM 121 CA ILE A 11 -3.518 -9.373 -0.987 1.00 0.00 C ATOM 122 C ILE A 11 -3.310 -9.786 0.485 1.00 0.00 C ATOM 123 O ILE A 11 -2.224 -10.261 0.873 1.00 0.00 O ATOM 124 CB ILE A 11 -3.260 -10.589 -1.926 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.582 -10.214 -3.379 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.087 -11.798 -1.488 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.290 -11.312 -4.381 1.00 0.00 C ATOM 0 H ILE A 11 -1.956 -8.442 -2.021 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.553 -9.058 -1.121 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.206 -10.858 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.636 -9.945 -3.448 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.008 -9.328 -3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.891 -12.635 -2.158 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.814 -12.076 -0.470 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.147 -11.546 -1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.545 -10.967 -5.383 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.231 -11.567 -4.343 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.884 -12.193 -4.139 1.00 0.00 H new ATOM 139 N GLY A 12 -4.310 -9.539 1.301 1.00 0.00 N ATOM 140 CA GLY A 12 -4.266 -9.960 2.678 1.00 0.00 C ATOM 141 C GLY A 12 -3.777 -8.886 3.633 1.00 0.00 C ATOM 142 O GLY A 12 -3.313 -9.201 4.742 1.00 0.00 O ATOM 0 H GLY A 12 -5.163 -9.048 1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.263 -10.277 2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.615 -10.830 2.761 1.00 0.00 H new ATOM 146 N TYR A 13 -3.851 -7.643 3.226 1.00 0.00 N ATOM 147 CA TYR A 13 -3.437 -6.554 4.086 1.00 0.00 C ATOM 148 C TYR A 13 -4.651 -5.707 4.441 1.00 0.00 C ATOM 149 O TYR A 13 -5.234 -5.047 3.580 1.00 0.00 O ATOM 150 CB TYR A 13 -2.348 -5.704 3.415 1.00 0.00 C ATOM 151 CG TYR A 13 -1.712 -4.662 4.319 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.600 -4.980 5.086 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.214 -3.375 4.405 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.013 -4.047 5.914 1.00 0.00 C ATOM 155 CE2 TYR A 13 -1.631 -2.435 5.227 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.531 -2.773 5.979 1.00 0.00 C ATOM 157 OH TYR A 13 0.042 -1.839 6.816 1.00 0.00 O ATOM 0 H TYR A 13 -4.192 -7.357 2.308 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.008 -6.964 5.000 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.567 -6.367 3.041 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.780 -5.201 2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.187 -5.977 5.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.078 -3.103 3.817 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.848 -4.314 6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.037 -1.436 5.280 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.092 -0.942 6.445 1.00 0.00 H new ATOM 167 N SER A 14 -5.034 -5.741 5.687 1.00 0.00 N ATOM 168 CA SER A 14 -6.196 -5.021 6.157 1.00 0.00 C ATOM 169 C SER A 14 -5.806 -3.839 7.049 1.00 0.00 C ATOM 170 O SER A 14 -6.626 -3.310 7.815 1.00 0.00 O ATOM 171 CB SER A 14 -7.080 -6.008 6.897 1.00 0.00 C ATOM 172 OG SER A 14 -6.296 -6.800 7.793 1.00 0.00 O ATOM 0 H SER A 14 -4.550 -6.270 6.412 1.00 0.00 H new ATOM 0 HA SER A 14 -6.736 -4.594 5.312 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.850 -5.472 7.453 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.593 -6.653 6.184 1.00 0.00 H new ATOM 0 HG SER A 14 -6.878 -7.432 8.266 1.00 0.00 H new ATOM 178 N GLY A 15 -4.560 -3.429 6.938 1.00 0.00 N ATOM 179 CA GLY A 15 -4.055 -2.318 7.713 1.00 0.00 C ATOM 180 C GLY A 15 -4.414 -0.991 7.077 1.00 0.00 C ATOM 181 O GLY A 15 -5.456 -0.899 6.418 1.00 0.00 O ATOM 0 H GLY A 15 -3.874 -3.853 6.313 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.463 -2.361 8.723 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.972 -2.398 7.804 1.00 0.00 H new ATOM 185 N PRO A 16 -3.602 0.062 7.261 1.00 0.00 N ATOM 186 CA PRO A 16 -3.870 1.364 6.659 1.00 0.00 C ATOM 187 C PRO A 16 -3.756 1.322 5.129 1.00 0.00 C ATOM 188 O PRO A 16 -2.665 1.443 4.562 1.00 0.00 O ATOM 189 CB PRO A 16 -2.813 2.296 7.271 1.00 0.00 C ATOM 190 CG PRO A 16 -1.721 1.390 7.734 1.00 0.00 C ATOM 191 CD PRO A 16 -2.371 0.076 8.081 1.00 0.00 C ATOM 0 HA PRO A 16 -4.887 1.701 6.859 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.446 3.013 6.536 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.226 2.871 8.099 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.971 1.257 6.954 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.210 1.810 8.600 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.722 -0.766 7.842 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.599 0.011 9.145 1.00 0.00 H new ATOM 199 N THR A 17 -4.884 1.112 4.486 1.00 0.00 N ATOM 200 CA THR A 17 -4.961 0.990 3.054 1.00 0.00 C ATOM 201 C THR A 17 -5.025 2.359 2.391 1.00 0.00 C ATOM 202 O THR A 17 -4.833 2.509 1.164 1.00 0.00 O ATOM 203 CB THR A 17 -6.179 0.129 2.680 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.330 0.582 3.425 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.921 -1.336 3.006 1.00 0.00 C ATOM 0 H THR A 17 -5.785 1.020 4.955 1.00 0.00 H new ATOM 0 HA THR A 17 -4.059 0.500 2.688 1.00 0.00 H new ATOM 0 HB THR A 17 -6.360 0.226 1.610 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.109 0.036 3.188 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.795 -1.929 2.734 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.055 -1.687 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.728 -1.443 4.073 1.00 0.00 H new ATOM 213 N VAL A 18 -5.279 3.348 3.207 1.00 0.00 N ATOM 214 CA VAL A 18 -5.333 4.710 2.782 1.00 0.00 C ATOM 215 C VAL A 18 -3.958 5.373 2.963 1.00 0.00 C ATOM 216 O VAL A 18 -3.386 5.385 4.070 1.00 0.00 O ATOM 217 CB VAL A 18 -6.464 5.503 3.525 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.343 5.389 5.042 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.487 6.966 3.092 1.00 0.00 C ATOM 0 H VAL A 18 -5.457 3.220 4.203 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.585 4.730 1.722 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.412 5.046 3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.147 5.954 5.515 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.414 4.342 5.335 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.381 5.790 5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.281 7.490 3.624 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.528 7.429 3.324 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.669 7.025 2.019 1.00 0.00 H new ATOM 229 N CYS A 19 -3.420 5.867 1.886 1.00 0.00 N ATOM 230 CA CYS A 19 -2.145 6.536 1.897 1.00 0.00 C ATOM 231 C CYS A 19 -2.356 7.999 2.242 1.00 0.00 C ATOM 232 O CYS A 19 -3.442 8.542 2.013 1.00 0.00 O ATOM 233 CB CYS A 19 -1.464 6.418 0.528 1.00 0.00 C ATOM 234 SG CYS A 19 -1.192 4.707 -0.056 1.00 0.00 S ATOM 0 H CYS A 19 -3.856 5.818 0.965 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.502 6.068 2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.070 6.945 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.502 6.928 0.573 1.00 0.00 H new ATOM 239 N ALA A 20 -1.348 8.622 2.818 1.00 0.00 N ATOM 240 CA ALA A 20 -1.427 10.027 3.164 1.00 0.00 C ATOM 241 C ALA A 20 -1.458 10.900 1.911 1.00 0.00 C ATOM 242 O ALA A 20 -1.100 10.437 0.795 1.00 0.00 O ATOM 243 CB ALA A 20 -0.284 10.430 4.086 1.00 0.00 C ATOM 0 H ALA A 20 -0.462 8.176 3.057 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.361 10.186 3.704 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.369 11.489 4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.332 9.842 5.003 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.668 10.247 3.587 1.00 0.00 H new ATOM 249 N SER A 21 -1.859 12.143 2.103 1.00 0.00 N ATOM 250 CA SER A 21 -2.038 13.126 1.048 1.00 0.00 C ATOM 251 C SER A 21 -0.849 13.193 0.070 1.00 0.00 C ATOM 252 O SER A 21 0.296 13.498 0.462 1.00 0.00 O ATOM 253 CB SER A 21 -2.267 14.488 1.698 1.00 0.00 C ATOM 254 OG SER A 21 -3.370 14.427 2.600 1.00 0.00 O ATOM 0 H SER A 21 -2.077 12.510 3.030 1.00 0.00 H new ATOM 0 HA SER A 21 -2.899 12.826 0.450 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.369 14.799 2.232 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.458 15.238 0.930 1.00 0.00 H new ATOM 0 HG SER A 21 -3.505 15.306 3.011 1.00 0.00 H new ATOM 260 N GLY A 22 -1.118 12.846 -1.177 1.00 0.00 N ATOM 261 CA GLY A 22 -0.125 12.961 -2.209 1.00 0.00 C ATOM 262 C GLY A 22 0.409 11.630 -2.678 1.00 0.00 C ATOM 263 O GLY A 22 0.940 11.522 -3.787 1.00 0.00 O ATOM 0 H GLY A 22 -2.018 12.483 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.555 13.492 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.703 13.567 -1.840 1.00 0.00 H new ATOM 267 N THR A 23 0.266 10.616 -1.876 1.00 0.00 N ATOM 268 CA THR A 23 0.786 9.320 -2.242 1.00 0.00 C ATOM 269 C THR A 23 -0.322 8.360 -2.628 1.00 0.00 C ATOM 270 O THR A 23 -1.434 8.430 -2.087 1.00 0.00 O ATOM 271 CB THR A 23 1.688 8.728 -1.138 1.00 0.00 C ATOM 272 OG1 THR A 23 1.042 8.811 0.154 1.00 0.00 O ATOM 273 CG2 THR A 23 3.020 9.458 -1.088 1.00 0.00 C ATOM 0 H THR A 23 -0.201 10.654 -0.970 1.00 0.00 H new ATOM 0 HA THR A 23 1.411 9.467 -3.123 1.00 0.00 H new ATOM 0 HB THR A 23 1.864 7.679 -1.378 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.219 9.337 0.075 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.642 9.027 -0.304 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.526 9.358 -2.048 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.849 10.513 -0.876 1.00 0.00 H new ATOM 281 N THR A 24 -0.033 7.495 -3.567 1.00 0.00 N ATOM 282 CA THR A 24 -0.995 6.546 -4.061 1.00 0.00 C ATOM 283 C THR A 24 -0.518 5.124 -3.813 1.00 0.00 C ATOM 284 O THR A 24 0.682 4.863 -3.817 1.00 0.00 O ATOM 285 CB THR A 24 -1.245 6.774 -5.566 1.00 0.00 C ATOM 286 OG1 THR A 24 0.017 6.943 -6.262 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.120 7.994 -5.794 1.00 0.00 C ATOM 0 H THR A 24 0.882 7.430 -4.012 1.00 0.00 H new ATOM 0 HA THR A 24 -1.933 6.692 -3.525 1.00 0.00 H new ATOM 0 HB THR A 24 -1.762 5.898 -5.958 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.747 6.609 -5.701 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.281 8.132 -6.863 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.080 7.851 -5.298 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.628 8.876 -5.384 1.00 0.00 H new ATOM 295 N CYS A 25 -1.434 4.226 -3.584 1.00 0.00 N ATOM 296 CA CYS A 25 -1.096 2.845 -3.324 1.00 0.00 C ATOM 297 C CYS A 25 -0.756 2.145 -4.635 1.00 0.00 C ATOM 298 O CYS A 25 -1.646 1.797 -5.429 1.00 0.00 O ATOM 299 CB CYS A 25 -2.254 2.136 -2.609 1.00 0.00 C ATOM 300 SG CYS A 25 -1.902 0.423 -2.107 1.00 0.00 S ATOM 0 H CYS A 25 -2.434 4.424 -3.571 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.224 2.806 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.523 2.712 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.124 2.136 -3.266 1.00 0.00 H new ATOM 305 N GLN A 26 0.520 2.001 -4.890 1.00 0.00 N ATOM 306 CA GLN A 26 1.002 1.379 -6.095 1.00 0.00 C ATOM 307 C GLN A 26 1.176 -0.095 -5.873 1.00 0.00 C ATOM 308 O GLN A 26 1.945 -0.516 -5.006 1.00 0.00 O ATOM 309 CB GLN A 26 2.328 2.007 -6.533 1.00 0.00 C ATOM 310 CG GLN A 26 2.222 3.484 -6.873 1.00 0.00 C ATOM 311 CD GLN A 26 1.267 3.744 -8.015 1.00 0.00 C ATOM 312 OE1 GLN A 26 1.096 2.911 -8.902 1.00 0.00 O ATOM 313 NE2 GLN A 26 0.625 4.866 -8.002 1.00 0.00 N ATOM 0 H GLN A 26 1.259 2.315 -4.261 1.00 0.00 H new ATOM 0 HA GLN A 26 0.270 1.537 -6.887 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.061 1.878 -5.737 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.705 1.469 -7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.890 4.034 -5.993 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.209 3.866 -7.134 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.788 5.538 -7.252 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.045 5.079 -8.741 1.00 0.00 H new ATOM 322 N VAL A 27 0.466 -0.872 -6.637 1.00 0.00 N ATOM 323 CA VAL A 27 0.517 -2.308 -6.521 1.00 0.00 C ATOM 324 C VAL A 27 1.702 -2.813 -7.316 1.00 0.00 C ATOM 325 O VAL A 27 1.713 -2.746 -8.543 1.00 0.00 O ATOM 326 CB VAL A 27 -0.789 -2.971 -7.044 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.761 -4.482 -6.844 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.006 -2.363 -6.366 1.00 0.00 C ATOM 0 H VAL A 27 -0.167 -0.532 -7.361 1.00 0.00 H new ATOM 0 HA VAL A 27 0.620 -2.572 -5.468 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.856 -2.778 -8.115 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.688 -4.916 -7.220 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.084 -4.905 -7.387 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.659 -4.707 -5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.910 -2.840 -6.745 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.938 -2.518 -5.289 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.044 -1.294 -6.577 1.00 0.00 H new ATOM 338 N LEU A 28 2.709 -3.261 -6.627 1.00 0.00 N ATOM 339 CA LEU A 28 3.889 -3.758 -7.280 1.00 0.00 C ATOM 340 C LEU A 28 3.754 -5.261 -7.404 1.00 0.00 C ATOM 341 O LEU A 28 3.591 -5.811 -8.490 1.00 0.00 O ATOM 342 CB LEU A 28 5.146 -3.387 -6.471 1.00 0.00 C ATOM 343 CG LEU A 28 5.362 -1.890 -6.187 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.606 -1.681 -5.338 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.467 -1.095 -7.484 1.00 0.00 C ATOM 0 H LEU A 28 2.739 -3.294 -5.608 1.00 0.00 H new ATOM 0 HA LEU A 28 3.993 -3.311 -8.269 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.105 -3.913 -5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.019 -3.762 -7.005 1.00 0.00 H new ATOM 0 HG LEU A 28 4.496 -1.526 -5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.742 -0.616 -5.148 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.492 -2.207 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.477 -2.069 -5.867 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.619 -0.041 -7.253 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.309 -1.464 -8.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.548 -1.212 -8.058 1.00 0.00 H new ATOM 357 N ASN A 29 3.806 -5.909 -6.283 1.00 0.00 N ATOM 358 CA ASN A 29 3.610 -7.331 -6.204 1.00 0.00 C ATOM 359 C ASN A 29 2.154 -7.563 -5.855 1.00 0.00 C ATOM 360 O ASN A 29 1.487 -6.620 -5.471 1.00 0.00 O ATOM 361 CB ASN A 29 4.549 -7.952 -5.158 1.00 0.00 C ATOM 362 CG ASN A 29 6.008 -7.795 -5.530 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.569 -8.635 -6.229 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.642 -6.747 -5.052 1.00 0.00 N ATOM 0 H ASN A 29 3.988 -5.464 -5.383 1.00 0.00 H new ATOM 0 HA ASN A 29 3.847 -7.810 -7.154 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.371 -7.484 -4.190 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.316 -9.011 -5.048 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.632 -6.612 -5.259 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.144 -6.069 -4.475 1.00 0.00 H new ATOM 371 N PRO A 30 1.611 -8.792 -5.971 1.00 0.00 N ATOM 372 CA PRO A 30 0.210 -9.042 -5.609 1.00 0.00 C ATOM 373 C PRO A 30 -0.036 -8.741 -4.132 1.00 0.00 C ATOM 374 O PRO A 30 -1.074 -8.189 -3.747 1.00 0.00 O ATOM 375 CB PRO A 30 0.021 -10.541 -5.878 1.00 0.00 C ATOM 376 CG PRO A 30 1.115 -10.905 -6.814 1.00 0.00 C ATOM 377 CD PRO A 30 2.271 -10.013 -6.475 1.00 0.00 C ATOM 0 HA PRO A 30 -0.481 -8.414 -6.171 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.083 -11.118 -4.955 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.957 -10.743 -6.316 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.388 -11.954 -6.704 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.805 -10.763 -7.849 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.920 -10.461 -5.722 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.891 -9.806 -7.348 1.00 0.00 H new ATOM 385 N TYR A 31 0.937 -9.076 -3.310 1.00 0.00 N ATOM 386 CA TYR A 31 0.812 -8.868 -1.890 1.00 0.00 C ATOM 387 C TYR A 31 1.478 -7.561 -1.473 1.00 0.00 C ATOM 388 O TYR A 31 1.091 -6.950 -0.493 1.00 0.00 O ATOM 389 CB TYR A 31 1.459 -10.035 -1.131 1.00 0.00 C ATOM 390 CG TYR A 31 0.873 -11.408 -1.438 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.001 -12.023 -0.560 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.215 -12.092 -2.597 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.513 -13.277 -0.827 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.705 -13.335 -2.874 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.153 -13.927 -1.987 1.00 0.00 C ATOM 396 OH TYR A 31 -0.647 -15.186 -2.253 1.00 0.00 O ATOM 0 H TYR A 31 1.820 -9.493 -3.604 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.249 -8.815 -1.645 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.524 -10.052 -1.361 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.367 -9.848 -0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.283 -11.515 0.350 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.899 -11.635 -3.297 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.193 -13.745 -0.131 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.979 -13.843 -3.787 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.295 -15.501 -3.112 1.00 0.00 H new ATOM 406 N TYR A 32 2.442 -7.100 -2.240 1.00 0.00 N ATOM 407 CA TYR A 32 3.131 -5.896 -1.848 1.00 0.00 C ATOM 408 C TYR A 32 2.689 -4.712 -2.683 1.00 0.00 C ATOM 409 O TYR A 32 2.994 -4.620 -3.882 1.00 0.00 O ATOM 410 CB TYR A 32 4.651 -6.082 -1.914 1.00 0.00 C ATOM 411 CG TYR A 32 5.448 -4.969 -1.259 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.516 -4.876 0.121 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.150 -4.033 -2.014 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.252 -3.891 0.739 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.892 -3.034 -1.401 1.00 0.00 C ATOM 416 CZ TYR A 32 6.937 -2.972 -0.021 1.00 0.00 C ATOM 417 OH TYR A 32 7.687 -1.999 0.609 1.00 0.00 O ATOM 0 H TYR A 32 2.757 -7.526 -3.111 1.00 0.00 H new ATOM 0 HA TYR A 32 2.866 -5.687 -0.812 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.910 -7.027 -1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.950 -6.160 -2.959 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.980 -5.592 0.726 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.116 -4.086 -3.092 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.292 -3.840 1.817 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.430 -2.311 -1.997 1.00 0.00 H new ATOM 0 HH TYR A 32 7.840 -1.253 -0.008 1.00 0.00 H new ATOM 427 N SER A 33 2.049 -3.804 -2.036 1.00 0.00 N ATOM 428 CA SER A 33 1.603 -2.584 -2.624 1.00 0.00 C ATOM 429 C SER A 33 2.187 -1.476 -1.774 1.00 0.00 C ATOM 430 O SER A 33 2.191 -1.595 -0.547 1.00 0.00 O ATOM 431 CB SER A 33 0.077 -2.549 -2.607 1.00 0.00 C ATOM 432 OG SER A 33 -0.465 -3.692 -3.254 1.00 0.00 O ATOM 0 H SER A 33 1.811 -3.890 -1.048 1.00 0.00 H new ATOM 0 HA SER A 33 1.920 -2.478 -3.661 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.278 -2.507 -1.577 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.275 -1.645 -3.103 1.00 0.00 H new ATOM 0 HG SER A 33 -1.403 -3.802 -2.992 1.00 0.00 H new ATOM 438 N GLN A 34 2.680 -0.431 -2.382 1.00 0.00 N ATOM 439 CA GLN A 34 3.382 0.596 -1.646 1.00 0.00 C ATOM 440 C GLN A 34 2.891 2.004 -1.996 1.00 0.00 C ATOM 441 O GLN A 34 2.655 2.310 -3.158 1.00 0.00 O ATOM 442 CB GLN A 34 4.883 0.442 -1.906 1.00 0.00 C ATOM 443 CG GLN A 34 5.754 1.450 -1.207 1.00 0.00 C ATOM 444 CD GLN A 34 7.212 1.116 -1.323 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.756 0.421 -0.488 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.847 1.586 -2.351 1.00 0.00 N ATOM 0 H GLN A 34 2.611 -0.264 -3.386 1.00 0.00 H new ATOM 0 HA GLN A 34 3.178 0.469 -0.583 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.190 -0.557 -1.597 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.060 0.513 -2.979 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.575 2.438 -1.630 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.477 1.499 -0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.357 2.166 -3.032 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.837 1.375 -2.479 1.00 0.00 H new ATOM 455 N CYS A 35 2.704 2.838 -0.976 1.00 0.00 N ATOM 456 CA CYS A 35 2.293 4.229 -1.176 1.00 0.00 C ATOM 457 C CYS A 35 3.420 5.046 -1.794 1.00 0.00 C ATOM 458 O CYS A 35 4.458 5.301 -1.156 1.00 0.00 O ATOM 459 CB CYS A 35 1.852 4.886 0.133 1.00 0.00 C ATOM 460 SG CYS A 35 0.455 4.079 0.959 1.00 0.00 S ATOM 0 H CYS A 35 2.831 2.575 0.001 1.00 0.00 H new ATOM 0 HA CYS A 35 1.442 4.210 -1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.700 4.903 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.586 5.923 -0.070 1.00 0.00 H new ATOM 465 N LEU A 36 3.225 5.425 -3.016 1.00 0.00 N ATOM 466 CA LEU A 36 4.149 6.214 -3.768 1.00 0.00 C ATOM 467 C LEU A 36 3.377 7.339 -4.390 1.00 0.00 C ATOM 468 O LEU A 36 2.323 7.068 -4.999 1.00 0.00 O ATOM 469 CB LEU A 36 4.845 5.375 -4.851 1.00 0.00 C ATOM 470 CG LEU A 36 5.754 4.239 -4.362 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.289 3.444 -5.542 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.905 4.799 -3.539 1.00 0.00 C ATOM 473 OXT LEU A 36 3.804 8.486 -4.311 1.00 0.00 O ATOM 0 H LEU A 36 2.383 5.184 -3.539 1.00 0.00 H new ATOM 0 HA LEU A 36 4.931 6.598 -3.113 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.077 4.944 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.441 6.045 -5.471 1.00 0.00 H new ATOM 0 HG LEU A 36 5.166 3.573 -3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.932 2.642 -5.179 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.456 3.017 -6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.863 4.102 -6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.541 3.981 -3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.491 5.484 -4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.509 5.333 -2.676 1.00 0.00 H new TER 485 LEU A 36 HETATM 486 C1 MAN A 101 5.015 8.265 7.596 1.00 0.00 C HETATM 487 C2 MAN A 101 4.591 8.501 9.072 1.00 0.00 C HETATM 488 C3 MAN A 101 5.561 9.476 9.765 1.00 0.00 C HETATM 489 C4 MAN A 101 6.942 9.337 9.148 1.00 0.00 C HETATM 490 C5 MAN A 101 6.897 9.775 7.667 1.00 0.00 C HETATM 491 C6 MAN A 101 7.931 9.082 6.799 1.00 0.00 C HETATM 492 O2 MAN A 101 4.623 7.272 9.783 1.00 0.00 O HETATM 493 O3 MAN A 101 5.659 9.111 11.138 1.00 0.00 O HETATM 494 O4 MAN A 101 7.844 10.146 9.867 1.00 0.00 O HETATM 495 O5 MAN A 101 5.600 9.457 7.087 1.00 0.00 O HETATM 496 O6 MAN A 101 7.648 9.303 5.424 1.00 0.00 O HETATM 0 HO6 MAN A 101 6.705 9.547 5.319 1.00 0.00 H new HETATM 0 HO4 MAN A 101 8.740 10.063 9.478 1.00 0.00 H new HETATM 0 HO3 MAN A 101 6.528 9.396 11.491 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.959 7.428 10.690 1.00 0.00 H new HETATM 0 H62 MAN A 101 8.926 9.457 7.037 1.00 0.00 H new HETATM 0 H61 MAN A 101 7.935 8.012 7.009 1.00 0.00 H new HETATM 0 H5 MAN A 101 7.099 10.846 7.680 1.00 0.00 H new HETATM 0 H4 MAN A 101 7.268 8.298 9.194 1.00 0.00 H new HETATM 0 H3 MAN A 101 5.198 10.498 9.653 1.00 0.00 H new HETATM 0 H2 MAN A 101 3.584 8.919 9.071 1.00 0.00 H new