USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 243 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 13 TYR OH : rot 165:sc= 1.85 USER MOD Set 1.2: A 101 MAN O3 : rot -157:sc= 0.951 USER MOD Set 1.3: A 101 MAN O4 : rot 5:sc= 1.13 USER MOD Set 2.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 34 GLN : amide:sc= 0.187 K(o=0.19,f=-2.4!) USER MOD Set 3.1: A 24 THR OG1 : rot -6:sc= 1.09 USER MOD Set 3.2: A 26 GLN :FLIP amide:sc= -1.26 F(o=-1.6!,f=-0.16) USER MOD Single : A 1 THR N :NH3+ -137:sc= 0.318 (180deg=0.0186) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.147 USER MOD Single : A 4 HIS :FLIP no HD1:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.193 K(o=0.19,f=-0.68) USER MOD Single : A 14 SER OG : rot 180:sc= 0.107 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0344 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -10:sc= 0.134 USER MOD Single : A 29 ASN : amide:sc= -0.0455 X(o=-0.046,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 143:sc= 0.921 USER MOD Single : A 101 MAN O2 : rot 146:sc= -0.0149 USER MOD Single : A 101 MAN O6 : rot -26:sc= 0.0614 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.282 -11.207 -3.292 1.00 0.00 N ATOM 2 CA THR A 1 -3.982 -10.063 -2.756 1.00 0.00 C ATOM 3 C THR A 1 -3.052 -9.234 -1.899 1.00 0.00 C ATOM 4 O THR A 1 -1.969 -9.685 -1.546 1.00 0.00 O ATOM 5 CB THR A 1 -5.192 -10.546 -1.943 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.813 -11.707 -1.188 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.360 -10.893 -2.858 1.00 0.00 C ATOM 0 H1 THR A 1 -3.537 -11.333 -4.292 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.256 -11.055 -3.213 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.548 -12.058 -2.757 1.00 0.00 H new ATOM 0 HA THR A 1 -4.334 -9.433 -3.573 1.00 0.00 H new ATOM 0 HB THR A 1 -5.508 -9.746 -1.274 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.579 -12.021 -0.664 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.204 -11.232 -2.258 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.651 -10.010 -3.427 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.061 -11.685 -3.545 1.00 0.00 H new ATOM 17 N ALA A 2 -3.431 -8.012 -1.628 1.00 0.00 N ATOM 18 CA ALA A 2 -2.657 -7.173 -0.767 1.00 0.00 C ATOM 19 C ALA A 2 -2.883 -7.583 0.676 1.00 0.00 C ATOM 20 O ALA A 2 -3.930 -8.163 1.027 1.00 0.00 O ATOM 21 CB ALA A 2 -2.961 -5.704 -0.997 1.00 0.00 C ATOM 0 H ALA A 2 -4.278 -7.579 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.601 -7.305 -1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.354 -5.097 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.731 -5.442 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.017 -5.516 -0.802 1.00 0.00 H new ATOM 27 N SER A 3 -1.927 -7.308 1.479 1.00 0.00 N ATOM 28 CA SER A 3 -1.901 -7.727 2.851 1.00 0.00 C ATOM 29 C SER A 3 -2.213 -6.568 3.787 1.00 0.00 C ATOM 30 O SER A 3 -1.969 -5.398 3.457 1.00 0.00 O ATOM 31 CB SER A 3 -0.515 -8.306 3.113 1.00 0.00 C ATOM 32 OG SER A 3 0.484 -7.466 2.463 1.00 0.00 O ATOM 0 H SER A 3 -1.107 -6.767 1.203 1.00 0.00 H new ATOM 0 HA SER A 3 -2.667 -8.479 3.040 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.325 -8.355 4.185 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.455 -9.325 2.731 1.00 0.00 H new ATOM 37 N HIS A 4 -2.746 -6.892 4.942 1.00 0.00 N ATOM 38 CA HIS A 4 -3.124 -5.908 5.933 1.00 0.00 C ATOM 39 C HIS A 4 -1.854 -5.295 6.504 1.00 0.00 C ATOM 40 O HIS A 4 -0.974 -6.019 6.953 1.00 0.00 O ATOM 41 CB HIS A 4 -3.941 -6.588 7.039 1.00 0.00 C ATOM 42 CG HIS A 4 -4.663 -5.658 7.972 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.271 -4.469 7.749 1.00 0.00 N flip ATOM 44 CD2 HIS A 4 -4.909 -5.963 9.283 1.00 0.00 C flip ATOM 45 CE1 HIS A 4 -5.867 -4.103 8.917 1.00 0.00 C flip ATOM 46 NE2 HIS A 4 -5.637 -5.019 9.826 1.00 0.00 N flip ATOM 0 H HIS A 4 -2.932 -7.854 5.224 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.736 -5.125 5.486 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.673 -7.248 6.573 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.272 -7.217 7.626 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.557 -6.848 9.793 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.439 -3.200 9.070 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.968 -5.000 10.791 1.00 0.00 H new ATOM 55 N TYR A 5 -1.752 -3.978 6.404 1.00 0.00 N ATOM 56 CA TYR A 5 -0.589 -3.193 6.852 1.00 0.00 C ATOM 57 C TYR A 5 0.559 -3.273 5.873 1.00 0.00 C ATOM 58 O TYR A 5 1.642 -2.751 6.129 1.00 0.00 O ATOM 59 CB TYR A 5 -0.132 -3.503 8.287 1.00 0.00 C ATOM 60 CG TYR A 5 -1.078 -3.017 9.347 1.00 0.00 C ATOM 61 CD1 TYR A 5 -2.049 -3.843 9.873 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.994 -1.718 9.823 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.909 -3.392 10.846 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.855 -1.261 10.795 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.810 -2.103 11.303 1.00 0.00 C ATOM 66 OH TYR A 5 -3.676 -1.656 12.282 1.00 0.00 O ATOM 0 H TYR A 5 -2.490 -3.402 6.000 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.939 -2.161 6.877 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.007 -4.581 8.393 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.846 -3.051 8.452 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.135 -4.858 9.515 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.241 -1.054 9.425 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.662 -4.052 11.250 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.779 -0.246 11.155 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.473 -0.721 12.496 1.00 0.00 H new ATOM 76 N GLY A 6 0.304 -3.884 4.750 1.00 0.00 N ATOM 77 CA GLY A 6 1.274 -3.947 3.711 1.00 0.00 C ATOM 78 C GLY A 6 0.917 -2.964 2.634 1.00 0.00 C ATOM 79 O GLY A 6 -0.212 -2.422 2.635 1.00 0.00 O ATOM 0 H GLY A 6 -0.579 -4.348 4.537 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.264 -3.723 4.109 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.316 -4.955 3.299 1.00 0.00 H new ATOM 83 N GLN A 7 1.836 -2.713 1.734 1.00 0.00 N ATOM 84 CA GLN A 7 1.602 -1.793 0.643 1.00 0.00 C ATOM 85 C GLN A 7 0.611 -2.412 -0.328 1.00 0.00 C ATOM 86 O GLN A 7 0.775 -3.549 -0.740 1.00 0.00 O ATOM 87 CB GLN A 7 2.920 -1.454 -0.052 1.00 0.00 C ATOM 88 CG GLN A 7 2.835 -0.395 -1.146 1.00 0.00 C ATOM 89 CD GLN A 7 4.214 -0.041 -1.686 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.124 -0.868 -1.680 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.388 1.170 -2.149 1.00 0.00 N ATOM 0 H GLN A 7 2.764 -3.137 1.735 1.00 0.00 H new ATOM 0 HA GLN A 7 1.181 -0.864 1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.631 -1.116 0.702 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.326 -2.367 -0.486 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.207 -0.759 -1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.357 0.501 -0.751 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.615 1.835 -2.141 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.297 1.449 -2.518 1.00 0.00 H new ATOM 100 N CYS A 8 -0.426 -1.686 -0.638 1.00 0.00 N ATOM 101 CA CYS A 8 -1.449 -2.185 -1.530 1.00 0.00 C ATOM 102 C CYS A 8 -1.346 -1.593 -2.913 1.00 0.00 C ATOM 103 O CYS A 8 -1.528 -2.280 -3.883 1.00 0.00 O ATOM 104 CB CYS A 8 -2.827 -1.913 -0.963 1.00 0.00 C ATOM 105 SG CYS A 8 -3.129 -0.153 -0.561 1.00 0.00 S ATOM 0 H CYS A 8 -0.591 -0.742 -0.288 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.292 -3.260 -1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.577 -2.245 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.962 -2.510 -0.061 1.00 0.00 H new ATOM 110 N GLY A 9 -1.032 -0.324 -3.014 1.00 0.00 N ATOM 111 CA GLY A 9 -1.040 0.278 -4.313 1.00 0.00 C ATOM 112 C GLY A 9 -0.430 1.631 -4.345 1.00 0.00 C ATOM 113 O GLY A 9 -1.133 2.634 -4.375 1.00 0.00 O ATOM 0 H GLY A 9 -0.777 0.289 -2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.504 -0.369 -5.007 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.069 0.344 -4.667 1.00 0.00 H new ATOM 117 N GLY A 10 0.860 1.672 -4.303 1.00 0.00 N ATOM 118 CA GLY A 10 1.548 2.919 -4.408 1.00 0.00 C ATOM 119 C GLY A 10 2.166 3.040 -5.768 1.00 0.00 C ATOM 120 O GLY A 10 2.172 2.056 -6.531 1.00 0.00 O ATOM 0 H GLY A 10 1.462 0.855 -4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.855 3.743 -4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.319 2.986 -3.640 1.00 0.00 H new ATOM 124 N ILE A 11 2.657 4.207 -6.098 1.00 0.00 N ATOM 125 CA ILE A 11 3.320 4.417 -7.371 1.00 0.00 C ATOM 126 C ILE A 11 4.617 3.617 -7.396 1.00 0.00 C ATOM 127 O ILE A 11 5.495 3.816 -6.548 1.00 0.00 O ATOM 128 CB ILE A 11 3.633 5.916 -7.612 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.349 6.749 -7.500 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.268 6.108 -8.993 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.574 8.241 -7.570 1.00 0.00 C ATOM 0 H ILE A 11 2.612 5.034 -5.503 1.00 0.00 H new ATOM 0 HA ILE A 11 2.651 4.083 -8.164 1.00 0.00 H new ATOM 0 HB ILE A 11 4.338 6.253 -6.852 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.668 6.457 -8.300 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.855 6.511 -6.558 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.483 7.165 -9.151 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.194 5.536 -9.050 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.579 5.759 -9.762 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.618 8.758 -7.483 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.228 8.549 -6.754 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.038 8.495 -8.523 1.00 0.00 H new ATOM 143 N GLY A 12 4.718 2.707 -8.332 1.00 0.00 N ATOM 144 CA GLY A 12 5.884 1.870 -8.435 1.00 0.00 C ATOM 145 C GLY A 12 5.595 0.474 -7.957 1.00 0.00 C ATOM 146 O GLY A 12 6.326 -0.470 -8.265 1.00 0.00 O ATOM 0 H GLY A 12 4.002 2.527 -9.036 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.223 1.840 -9.471 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.695 2.298 -7.846 1.00 0.00 H new ATOM 150 N TYR A 13 4.516 0.325 -7.226 1.00 0.00 N ATOM 151 CA TYR A 13 4.145 -0.960 -6.712 1.00 0.00 C ATOM 152 C TYR A 13 3.351 -1.701 -7.771 1.00 0.00 C ATOM 153 O TYR A 13 2.199 -1.370 -8.054 1.00 0.00 O ATOM 154 CB TYR A 13 3.352 -0.804 -5.406 1.00 0.00 C ATOM 155 CG TYR A 13 2.970 -2.104 -4.723 1.00 0.00 C ATOM 156 CD1 TYR A 13 3.918 -2.859 -4.050 1.00 0.00 C ATOM 157 CD2 TYR A 13 1.663 -2.554 -4.727 1.00 0.00 C ATOM 158 CE1 TYR A 13 3.574 -4.026 -3.404 1.00 0.00 C ATOM 159 CE2 TYR A 13 1.311 -3.723 -4.088 1.00 0.00 C ATOM 160 CZ TYR A 13 2.268 -4.455 -3.428 1.00 0.00 C ATOM 161 OH TYR A 13 1.911 -5.609 -2.773 1.00 0.00 O ATOM 0 H TYR A 13 3.882 1.084 -6.976 1.00 0.00 H new ATOM 0 HA TYR A 13 5.036 -1.542 -6.476 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.942 -0.207 -4.711 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.442 -0.242 -5.617 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.945 -2.526 -4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.905 -1.980 -5.239 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.325 -4.600 -2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.286 -4.063 -4.106 1.00 0.00 H new ATOM 0 HH TYR A 13 0.936 -5.645 -2.682 1.00 0.00 H new ATOM 171 N SER A 14 3.988 -2.672 -8.366 1.00 0.00 N ATOM 172 CA SER A 14 3.413 -3.470 -9.420 1.00 0.00 C ATOM 173 C SER A 14 2.786 -4.754 -8.867 1.00 0.00 C ATOM 174 O SER A 14 2.294 -5.608 -9.629 1.00 0.00 O ATOM 175 CB SER A 14 4.527 -3.778 -10.407 1.00 0.00 C ATOM 176 OG SER A 14 5.728 -4.097 -9.696 1.00 0.00 O ATOM 0 H SER A 14 4.943 -2.938 -8.128 1.00 0.00 H new ATOM 0 HA SER A 14 2.607 -2.927 -9.914 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.239 -4.613 -11.046 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.696 -2.921 -11.059 1.00 0.00 H new ATOM 0 HG SER A 14 6.443 -4.297 -10.335 1.00 0.00 H new ATOM 182 N GLY A 15 2.783 -4.866 -7.546 1.00 0.00 N ATOM 183 CA GLY A 15 2.260 -6.033 -6.887 1.00 0.00 C ATOM 184 C GLY A 15 0.754 -6.052 -6.847 1.00 0.00 C ATOM 185 O GLY A 15 0.087 -5.240 -7.517 1.00 0.00 O ATOM 0 H GLY A 15 3.142 -4.151 -6.914 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.617 -6.926 -7.400 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.647 -6.074 -5.869 1.00 0.00 H new ATOM 189 N PRO A 16 0.197 -6.979 -6.080 1.00 0.00 N ATOM 190 CA PRO A 16 -1.244 -7.100 -5.876 1.00 0.00 C ATOM 191 C PRO A 16 -1.839 -5.832 -5.268 1.00 0.00 C ATOM 192 O PRO A 16 -1.515 -5.460 -4.133 1.00 0.00 O ATOM 193 CB PRO A 16 -1.353 -8.257 -4.878 1.00 0.00 C ATOM 194 CG PRO A 16 -0.002 -8.324 -4.258 1.00 0.00 C ATOM 195 CD PRO A 16 0.926 -8.027 -5.356 1.00 0.00 C ATOM 0 HA PRO A 16 -1.783 -7.262 -6.809 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.126 -8.070 -4.132 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.611 -9.192 -5.376 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.098 -7.602 -3.448 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.190 -9.309 -3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.893 -7.678 -4.993 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.116 -8.900 -5.980 1.00 0.00 H new ATOM 203 N THR A 17 -2.673 -5.174 -6.023 1.00 0.00 N ATOM 204 CA THR A 17 -3.295 -3.952 -5.593 1.00 0.00 C ATOM 205 C THR A 17 -4.659 -4.209 -4.968 1.00 0.00 C ATOM 206 O THR A 17 -5.210 -3.354 -4.264 1.00 0.00 O ATOM 207 CB THR A 17 -3.409 -2.976 -6.772 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.795 -3.706 -7.957 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.092 -2.251 -7.020 1.00 0.00 C ATOM 0 H THR A 17 -2.943 -5.472 -6.961 1.00 0.00 H new ATOM 0 HA THR A 17 -2.666 -3.503 -4.824 1.00 0.00 H new ATOM 0 HB THR A 17 -4.164 -2.228 -6.530 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.871 -3.087 -8.713 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.206 -1.567 -7.861 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.814 -1.687 -6.129 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.313 -2.979 -7.247 1.00 0.00 H new ATOM 217 N VAL A 18 -5.201 -5.381 -5.223 1.00 0.00 N ATOM 218 CA VAL A 18 -6.478 -5.759 -4.673 1.00 0.00 C ATOM 219 C VAL A 18 -6.257 -6.416 -3.316 1.00 0.00 C ATOM 220 O VAL A 18 -5.539 -7.411 -3.207 1.00 0.00 O ATOM 221 CB VAL A 18 -7.252 -6.721 -5.614 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.610 -7.074 -5.028 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.420 -6.102 -6.996 1.00 0.00 C ATOM 0 H VAL A 18 -4.769 -6.092 -5.814 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.085 -4.861 -4.562 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.669 -7.637 -5.711 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.134 -7.749 -5.705 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.474 -7.561 -4.063 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.197 -6.165 -4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.965 -6.792 -7.640 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.976 -5.169 -6.911 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.439 -5.902 -7.427 1.00 0.00 H new ATOM 233 N CYS A 19 -6.834 -5.842 -2.300 1.00 0.00 N ATOM 234 CA CYS A 19 -6.694 -6.320 -0.940 1.00 0.00 C ATOM 235 C CYS A 19 -7.457 -7.605 -0.658 1.00 0.00 C ATOM 236 O CYS A 19 -8.295 -8.063 -1.460 1.00 0.00 O ATOM 237 CB CYS A 19 -7.114 -5.248 0.054 1.00 0.00 C ATOM 238 SG CYS A 19 -5.959 -3.867 0.217 1.00 0.00 S ATOM 0 H CYS A 19 -7.426 -5.016 -2.386 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.635 -6.550 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.086 -4.856 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.244 -5.711 1.032 1.00 0.00 H new ATOM 243 N ALA A 20 -7.139 -8.184 0.478 1.00 0.00 N ATOM 244 CA ALA A 20 -7.785 -9.363 0.973 1.00 0.00 C ATOM 245 C ALA A 20 -9.138 -8.962 1.560 1.00 0.00 C ATOM 246 O ALA A 20 -9.386 -7.765 1.804 1.00 0.00 O ATOM 247 CB ALA A 20 -6.898 -10.008 2.038 1.00 0.00 C ATOM 0 H ALA A 20 -6.405 -7.834 1.093 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.944 -10.085 0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.383 -10.906 2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.936 -10.273 1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.741 -9.305 2.856 1.00 0.00 H new ATOM 253 N SER A 21 -9.993 -9.920 1.784 1.00 0.00 N ATOM 254 CA SER A 21 -11.302 -9.652 2.322 1.00 0.00 C ATOM 255 C SER A 21 -11.190 -9.093 3.741 1.00 0.00 C ATOM 256 O SER A 21 -10.535 -9.691 4.605 1.00 0.00 O ATOM 257 CB SER A 21 -12.107 -10.932 2.315 1.00 0.00 C ATOM 258 OG SER A 21 -12.045 -11.541 1.029 1.00 0.00 O ATOM 0 H SER A 21 -9.806 -10.906 1.601 1.00 0.00 H new ATOM 0 HA SER A 21 -11.805 -8.906 1.707 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.722 -11.617 3.070 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.144 -10.720 2.576 1.00 0.00 H new ATOM 0 HG SER A 21 -12.568 -12.370 1.034 1.00 0.00 H new ATOM 264 N GLY A 22 -11.769 -7.935 3.950 1.00 0.00 N ATOM 265 CA GLY A 22 -11.759 -7.330 5.248 1.00 0.00 C ATOM 266 C GLY A 22 -10.757 -6.212 5.350 1.00 0.00 C ATOM 267 O GLY A 22 -10.631 -5.579 6.407 1.00 0.00 O ATOM 0 H GLY A 22 -12.253 -7.396 3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.753 -6.945 5.475 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.532 -8.088 5.998 1.00 0.00 H new ATOM 271 N THR A 23 -10.052 -5.952 4.272 1.00 0.00 N ATOM 272 CA THR A 23 -9.041 -4.921 4.262 1.00 0.00 C ATOM 273 C THR A 23 -9.261 -3.972 3.081 1.00 0.00 C ATOM 274 O THR A 23 -9.825 -4.379 2.054 1.00 0.00 O ATOM 275 CB THR A 23 -7.609 -5.543 4.237 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.460 -6.458 3.136 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.321 -6.295 5.522 1.00 0.00 C ATOM 0 H THR A 23 -10.162 -6.445 3.386 1.00 0.00 H new ATOM 0 HA THR A 23 -9.127 -4.341 5.181 1.00 0.00 H new ATOM 0 HB THR A 23 -6.906 -4.717 4.126 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.334 -6.618 2.723 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.318 -6.718 5.479 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.390 -5.610 6.367 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.048 -7.097 5.645 1.00 0.00 H new ATOM 285 N THR A 24 -8.858 -2.715 3.220 1.00 0.00 N ATOM 286 CA THR A 24 -9.050 -1.743 2.160 1.00 0.00 C ATOM 287 C THR A 24 -7.766 -0.990 1.849 1.00 0.00 C ATOM 288 O THR A 24 -7.029 -0.596 2.758 1.00 0.00 O ATOM 289 CB THR A 24 -10.186 -0.735 2.485 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.015 -0.150 3.799 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.551 -1.389 2.383 1.00 0.00 C ATOM 0 H THR A 24 -8.398 -2.349 4.054 1.00 0.00 H new ATOM 0 HA THR A 24 -9.344 -2.312 1.278 1.00 0.00 H new ATOM 0 HB THR A 24 -10.127 0.061 1.743 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.267 -0.587 4.257 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.324 -0.657 2.616 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.700 -1.764 1.370 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.611 -2.217 3.089 1.00 0.00 H new ATOM 299 N CYS A 25 -7.499 -0.794 0.579 1.00 0.00 N ATOM 300 CA CYS A 25 -6.318 -0.090 0.149 1.00 0.00 C ATOM 301 C CYS A 25 -6.496 1.391 0.409 1.00 0.00 C ATOM 302 O CYS A 25 -7.404 2.033 -0.152 1.00 0.00 O ATOM 303 CB CYS A 25 -6.042 -0.336 -1.338 1.00 0.00 C ATOM 304 SG CYS A 25 -4.499 0.434 -1.937 1.00 0.00 S ATOM 0 H CYS A 25 -8.095 -1.118 -0.183 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.463 -0.461 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.994 -1.410 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.879 0.047 -1.922 1.00 0.00 H new ATOM 309 N GLN A 26 -5.693 1.925 1.293 1.00 0.00 N ATOM 310 CA GLN A 26 -5.767 3.297 1.637 1.00 0.00 C ATOM 311 C GLN A 26 -4.449 3.996 1.378 1.00 0.00 C ATOM 312 O GLN A 26 -3.413 3.641 1.942 1.00 0.00 O ATOM 313 CB GLN A 26 -6.235 3.445 3.076 1.00 0.00 C ATOM 314 CG GLN A 26 -7.702 3.071 3.253 1.00 0.00 C ATOM 315 CD GLN A 26 -8.191 3.199 4.664 1.00 0.00 C ATOM 316 OE1 GLN A 26 -8.179 2.120 5.388 1.00 0.00 O flip ATOM 317 NE2 GLN A 26 -8.640 4.263 5.079 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.969 1.406 1.790 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.503 3.787 1.000 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.622 2.815 3.721 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.084 4.475 3.400 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.310 3.706 2.608 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.849 2.044 2.919 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.632 5.088 4.480 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.022 4.322 6.023 1.00 0.00 H new ATOM 326 N VAL A 27 -4.492 4.955 0.487 1.00 0.00 N ATOM 327 CA VAL A 27 -3.330 5.732 0.107 1.00 0.00 C ATOM 328 C VAL A 27 -2.941 6.658 1.255 1.00 0.00 C ATOM 329 O VAL A 27 -3.733 7.529 1.666 1.00 0.00 O ATOM 330 CB VAL A 27 -3.612 6.567 -1.181 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.407 7.385 -1.600 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.057 5.668 -2.321 1.00 0.00 C ATOM 0 H VAL A 27 -5.345 5.224 -0.004 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.508 5.048 -0.107 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.418 7.261 -0.943 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.647 7.951 -2.500 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.139 8.074 -0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.568 6.719 -1.802 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.248 6.272 -3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.274 4.942 -2.538 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.969 5.144 -2.036 1.00 0.00 H new ATOM 342 N LEU A 28 -1.756 6.447 1.790 1.00 0.00 N ATOM 343 CA LEU A 28 -1.266 7.251 2.901 1.00 0.00 C ATOM 344 C LEU A 28 -0.368 8.338 2.361 1.00 0.00 C ATOM 345 O LEU A 28 -0.376 9.474 2.823 1.00 0.00 O ATOM 346 CB LEU A 28 -0.467 6.397 3.889 1.00 0.00 C ATOM 347 CG LEU A 28 -1.167 5.183 4.497 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.285 4.561 5.551 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.506 5.550 5.090 1.00 0.00 C ATOM 0 H LEU A 28 -1.109 5.724 1.475 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.122 7.679 3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.432 6.048 3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.142 7.042 4.705 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.347 4.463 3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.788 3.695 5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.655 4.246 5.099 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.084 5.291 6.335 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.973 4.660 5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.365 6.293 5.875 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.148 5.962 4.311 1.00 0.00 H new ATOM 361 N ASN A 29 0.414 7.964 1.391 1.00 0.00 N ATOM 362 CA ASN A 29 1.318 8.846 0.696 1.00 0.00 C ATOM 363 C ASN A 29 1.183 8.475 -0.756 1.00 0.00 C ATOM 364 O ASN A 29 0.673 7.400 -1.028 1.00 0.00 O ATOM 365 CB ASN A 29 2.781 8.635 1.150 1.00 0.00 C ATOM 366 CG ASN A 29 3.047 8.938 2.617 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.331 10.077 2.981 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.000 7.924 3.456 1.00 0.00 N ATOM 0 H ASN A 29 0.444 7.004 1.047 1.00 0.00 H new ATOM 0 HA ASN A 29 1.077 9.890 0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.062 7.601 0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.429 9.265 0.541 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.203 8.070 4.445 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.760 6.992 3.117 1.00 0.00 H new ATOM 375 N PRO A 30 1.641 9.293 -1.724 1.00 0.00 N ATOM 376 CA PRO A 30 1.457 8.963 -3.133 1.00 0.00 C ATOM 377 C PRO A 30 2.174 7.672 -3.516 1.00 0.00 C ATOM 378 O PRO A 30 1.707 6.910 -4.364 1.00 0.00 O ATOM 379 CB PRO A 30 2.031 10.142 -3.911 1.00 0.00 C ATOM 380 CG PRO A 30 2.524 11.142 -2.910 1.00 0.00 C ATOM 381 CD PRO A 30 2.366 10.561 -1.530 1.00 0.00 C ATOM 0 HA PRO A 30 0.403 8.797 -3.355 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.844 9.815 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.270 10.585 -4.553 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.570 11.384 -3.101 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.961 12.071 -2.996 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.335 10.392 -1.061 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.810 11.237 -0.880 1.00 0.00 H new ATOM 389 N TYR A 31 3.295 7.405 -2.883 1.00 0.00 N ATOM 390 CA TYR A 31 4.000 6.200 -3.195 1.00 0.00 C ATOM 391 C TYR A 31 3.687 5.089 -2.192 1.00 0.00 C ATOM 392 O TYR A 31 3.771 3.908 -2.528 1.00 0.00 O ATOM 393 CB TYR A 31 5.510 6.461 -3.271 1.00 0.00 C ATOM 394 CG TYR A 31 5.934 7.360 -4.426 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.608 6.839 -5.516 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.652 8.723 -4.428 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.987 7.644 -6.571 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.028 9.531 -5.478 1.00 0.00 C ATOM 399 CZ TYR A 31 6.697 8.986 -6.544 1.00 0.00 C ATOM 400 OH TYR A 31 7.067 9.787 -7.602 1.00 0.00 O ATOM 0 H TYR A 31 3.723 7.994 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 31 3.660 5.861 -4.173 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.836 6.914 -2.335 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.028 5.506 -3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.841 5.785 -5.542 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.128 9.156 -3.589 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.510 7.220 -7.415 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.798 10.586 -5.462 1.00 0.00 H new ATOM 0 HH TYR A 31 6.787 10.710 -7.427 1.00 0.00 H new ATOM 410 N TYR A 32 3.323 5.443 -0.976 1.00 0.00 N ATOM 411 CA TYR A 32 2.953 4.428 -0.012 1.00 0.00 C ATOM 412 C TYR A 32 1.444 4.361 0.223 1.00 0.00 C ATOM 413 O TYR A 32 0.854 5.271 0.812 1.00 0.00 O ATOM 414 CB TYR A 32 3.707 4.574 1.314 1.00 0.00 C ATOM 415 CG TYR A 32 3.457 3.419 2.262 1.00 0.00 C ATOM 416 CD1 TYR A 32 2.626 3.554 3.369 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.039 2.179 2.029 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.388 2.485 4.209 1.00 0.00 C ATOM 419 CE2 TYR A 32 3.806 1.111 2.865 1.00 0.00 C ATOM 420 CZ TYR A 32 2.982 1.267 3.952 1.00 0.00 C ATOM 421 OH TYR A 32 2.737 0.203 4.777 1.00 0.00 O ATOM 0 H TYR A 32 3.276 6.404 -0.637 1.00 0.00 H new ATOM 0 HA TYR A 32 3.255 3.480 -0.457 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.776 4.648 1.113 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.408 5.505 1.796 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.161 4.507 3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.687 2.051 1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.739 2.602 5.064 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.269 0.155 2.667 1.00 0.00 H new ATOM 0 HH TYR A 32 3.231 -0.580 4.456 1.00 0.00 H new ATOM 431 N SER A 33 0.850 3.279 -0.152 1.00 0.00 N ATOM 432 CA SER A 33 -0.542 3.051 0.129 1.00 0.00 C ATOM 433 C SER A 33 -0.607 1.784 0.941 1.00 0.00 C ATOM 434 O SER A 33 0.012 0.790 0.558 1.00 0.00 O ATOM 435 CB SER A 33 -1.327 2.916 -1.172 1.00 0.00 C ATOM 436 OG SER A 33 -1.087 4.031 -2.007 1.00 0.00 O ATOM 0 H SER A 33 1.308 2.523 -0.662 1.00 0.00 H new ATOM 0 HA SER A 33 -0.984 3.882 0.678 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.038 1.999 -1.686 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.392 2.838 -0.956 1.00 0.00 H new ATOM 0 HG SER A 33 -1.046 3.737 -2.941 1.00 0.00 H new ATOM 442 N GLN A 34 -1.313 1.805 2.037 1.00 0.00 N ATOM 443 CA GLN A 34 -1.307 0.685 2.947 1.00 0.00 C ATOM 444 C GLN A 34 -2.685 0.070 2.993 1.00 0.00 C ATOM 445 O GLN A 34 -3.689 0.784 2.938 1.00 0.00 O ATOM 446 CB GLN A 34 -0.890 1.169 4.336 1.00 0.00 C ATOM 447 CG GLN A 34 -0.531 0.067 5.312 1.00 0.00 C ATOM 448 CD GLN A 34 -0.067 0.592 6.663 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.518 1.639 7.140 1.00 0.00 O ATOM 450 NE2 GLN A 34 0.878 -0.085 7.261 1.00 0.00 N ATOM 0 H GLN A 34 -1.903 2.586 2.326 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.598 -0.070 2.607 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.034 1.835 4.231 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.703 1.759 4.759 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.398 -0.577 5.458 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.256 -0.551 4.879 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.231 -0.946 6.843 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.263 0.248 8.145 1.00 0.00 H new ATOM 459 N CYS A 35 -2.753 -1.230 3.050 1.00 0.00 N ATOM 460 CA CYS A 35 -4.031 -1.864 3.125 1.00 0.00 C ATOM 461 C CYS A 35 -4.461 -1.965 4.565 1.00 0.00 C ATOM 462 O CYS A 35 -3.846 -2.672 5.373 1.00 0.00 O ATOM 463 CB CYS A 35 -4.045 -3.235 2.486 1.00 0.00 C ATOM 464 SG CYS A 35 -5.708 -3.851 2.224 1.00 0.00 S ATOM 0 H CYS A 35 -1.951 -1.860 3.046 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.731 -1.246 2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.522 -3.193 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.497 -3.933 3.119 1.00 0.00 H new ATOM 469 N LEU A 36 -5.474 -1.255 4.885 1.00 0.00 N ATOM 470 CA LEU A 36 -6.006 -1.223 6.195 1.00 0.00 C ATOM 471 C LEU A 36 -7.418 -1.726 6.115 1.00 0.00 C ATOM 472 O LEU A 36 -8.323 -0.956 5.738 1.00 0.00 O ATOM 473 CB LEU A 36 -5.943 0.199 6.754 1.00 0.00 C ATOM 474 CG LEU A 36 -4.547 0.814 6.838 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.630 2.268 7.258 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.672 0.033 7.808 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.632 -2.899 6.358 1.00 0.00 O ATOM 0 H LEU A 36 -5.973 -0.661 4.223 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.429 -1.854 6.872 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.567 0.842 6.133 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.381 0.197 7.752 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.094 0.764 5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.626 2.689 7.312 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.218 2.825 6.528 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.106 2.338 8.236 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.682 0.488 7.853 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.124 0.049 8.800 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.582 -0.998 7.467 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.761 -8.043 2.458 1.00 0.00 C HETATM 491 C2 MAN A 101 2.757 -7.067 1.782 1.00 0.00 C HETATM 492 C3 MAN A 101 2.367 -6.913 0.302 1.00 0.00 C HETATM 493 C4 MAN A 101 2.416 -8.279 -0.358 1.00 0.00 C HETATM 494 C5 MAN A 101 1.437 -9.219 0.345 1.00 0.00 C HETATM 495 C6 MAN A 101 1.448 -10.625 -0.216 1.00 0.00 C HETATM 496 O2 MAN A 101 4.079 -7.592 1.858 1.00 0.00 O HETATM 497 O3 MAN A 101 3.258 -6.023 -0.367 1.00 0.00 O HETATM 498 O4 MAN A 101 2.114 -8.161 -1.732 1.00 0.00 O HETATM 499 O5 MAN A 101 1.785 -9.313 1.754 1.00 0.00 O HETATM 500 O6 MAN A 101 0.624 -11.490 0.568 1.00 0.00 O HETATM 0 HO6 MAN A 101 0.562 -11.142 1.482 1.00 0.00 H new HETATM 0 HO4 MAN A 101 2.021 -7.214 -1.966 1.00 0.00 H new HETATM 0 HO3 MAN A 101 2.815 -5.650 -1.157 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.579 -7.337 1.055 1.00 0.00 H new HETATM 0 H62 MAN A 101 1.093 -10.613 -1.247 1.00 0.00 H new HETATM 0 H61 MAN A 101 2.469 -11.006 -0.235 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.445 -8.796 0.190 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.419 -8.696 -0.269 1.00 0.00 H new HETATM 0 H3 MAN A 101 1.361 -6.498 0.238 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.723 -6.103 2.289 1.00 0.00 H new