USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 246 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 -80:sc= 0.826 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.77! X(o=-0.94!,f=-1.2) USER MOD Set 2.1: A 24 THR OG1 : rot 5:sc= 1.21 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.3 K(o=-0.092,f=-0.73) USER MOD Set 3.1: A 21 SER OG : rot -160:sc= -3.8! USER MOD Set 3.2: A 101 MAN O2 : rot -148:sc= 0.98 USER MOD Set 4.1: A 2 GLN : amide:sc= -0.249 K(o=-0.76,f=-6.1!) USER MOD Set 4.2: A 13 TYR OH : rot 90:sc= -0.513 USER MOD Single : A 1 THR N :NH3+ -132:sc= 0.203 (180deg=-0.0827) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.0081) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0126 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 23 THR OG1 : rot -49:sc= -0.0598 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0916 USER MOD Single : A 101 MAN O3 : rot 36:sc= 0.535 USER MOD Single : A 101 MAN O4 : rot 28:sc= 0.0824 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.440 7.540 -3.460 1.00 0.00 N ATOM 2 CA THR A 1 -7.389 6.548 -3.563 1.00 0.00 C ATOM 3 C THR A 1 -6.202 7.008 -2.718 1.00 0.00 C ATOM 4 O THR A 1 -6.158 8.165 -2.316 1.00 0.00 O ATOM 5 CB THR A 1 -7.025 6.345 -5.060 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.816 7.673 -5.690 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.114 5.512 -5.765 1.00 0.00 C ATOM 0 H1 THR A 1 -9.344 7.068 -3.257 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.216 8.204 -2.692 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.515 8.061 -4.357 1.00 0.00 H new ATOM 0 HA THR A 1 -7.712 5.580 -3.179 1.00 0.00 H new ATOM 0 HB THR A 1 -6.096 5.782 -5.155 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.847 5.377 -6.813 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.196 4.538 -5.283 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.070 6.032 -5.698 1.00 0.00 H new ATOM 16 N GLN A 2 -5.290 6.112 -2.388 1.00 0.00 N ATOM 17 CA GLN A 2 -4.151 6.456 -1.548 1.00 0.00 C ATOM 18 C GLN A 2 -3.070 7.135 -2.382 1.00 0.00 C ATOM 19 O GLN A 2 -2.811 6.744 -3.517 1.00 0.00 O ATOM 20 CB GLN A 2 -3.600 5.205 -0.829 1.00 0.00 C ATOM 21 CG GLN A 2 -2.373 5.470 0.049 1.00 0.00 C ATOM 22 CD GLN A 2 -2.636 6.435 1.195 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.519 7.660 1.038 1.00 0.00 O ATOM 24 NE2 GLN A 2 -2.927 5.909 2.345 1.00 0.00 N ATOM 0 H GLN A 2 -5.314 5.137 -2.688 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.482 7.156 -0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.390 4.779 -0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.342 4.455 -1.577 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.019 4.524 0.457 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.572 5.869 -0.573 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.015 4.897 2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.068 6.508 3.159 1.00 0.00 H new ATOM 33 N SER A 3 -2.456 8.134 -1.801 1.00 0.00 N ATOM 34 CA SER A 3 -1.480 8.969 -2.459 1.00 0.00 C ATOM 35 C SER A 3 -0.175 8.217 -2.762 1.00 0.00 C ATOM 36 O SER A 3 0.126 7.177 -2.158 1.00 0.00 O ATOM 37 CB SER A 3 -1.186 10.144 -1.540 1.00 0.00 C ATOM 38 OG SER A 3 -2.392 10.783 -1.147 1.00 0.00 O ATOM 0 H SER A 3 -2.625 8.397 -0.830 1.00 0.00 H new ATOM 0 HA SER A 3 -1.886 9.296 -3.416 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.647 9.797 -0.658 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.538 10.858 -2.049 1.00 0.00 H new ATOM 0 HG SER A 3 -2.185 11.536 -0.555 1.00 0.00 H new ATOM 44 N HIS A 4 0.592 8.753 -3.695 1.00 0.00 N ATOM 45 CA HIS A 4 1.896 8.218 -4.035 1.00 0.00 C ATOM 46 C HIS A 4 2.800 8.436 -2.829 1.00 0.00 C ATOM 47 O HIS A 4 2.849 9.539 -2.293 1.00 0.00 O ATOM 48 CB HIS A 4 2.436 8.944 -5.276 1.00 0.00 C ATOM 49 CG HIS A 4 3.720 8.397 -5.845 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.782 9.193 -6.197 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.070 7.137 -6.208 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.721 8.455 -6.755 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.316 7.205 -6.769 1.00 0.00 N ATOM 0 H HIS A 4 0.326 9.574 -4.239 1.00 0.00 H new ATOM 0 HA HIS A 4 1.847 7.155 -4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.673 8.913 -6.054 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.590 9.993 -5.023 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.475 6.245 -6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.664 8.817 -7.136 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.844 6.414 -7.138 1.00 0.00 H new ATOM 62 N TYR A 5 3.459 7.371 -2.384 1.00 0.00 N ATOM 63 CA TYR A 5 4.268 7.360 -1.156 1.00 0.00 C ATOM 64 C TYR A 5 3.391 7.450 0.087 1.00 0.00 C ATOM 65 O TYR A 5 3.832 7.864 1.159 1.00 0.00 O ATOM 66 CB TYR A 5 5.417 8.389 -1.144 1.00 0.00 C ATOM 67 CG TYR A 5 6.576 8.028 -2.045 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.542 7.138 -1.618 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.701 8.561 -3.312 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.597 6.777 -2.424 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.761 8.210 -4.127 1.00 0.00 C ATOM 72 CZ TYR A 5 8.700 7.315 -3.678 1.00 0.00 C ATOM 73 OH TYR A 5 9.737 6.940 -4.497 1.00 0.00 O ATOM 0 H TYR A 5 3.450 6.474 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 5 4.770 6.393 -1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.024 9.360 -1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.784 8.497 -0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.467 6.715 -0.627 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.961 9.261 -3.671 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.338 6.075 -2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.850 8.639 -5.114 1.00 0.00 H new ATOM 0 HH TYR A 5 9.665 7.412 -5.353 1.00 0.00 H new ATOM 83 N GLY A 6 2.157 7.035 -0.074 1.00 0.00 N ATOM 84 CA GLY A 6 1.262 6.885 1.029 1.00 0.00 C ATOM 85 C GLY A 6 1.117 5.414 1.320 1.00 0.00 C ATOM 86 O GLY A 6 1.280 4.584 0.401 1.00 0.00 O ATOM 0 H GLY A 6 1.753 6.794 -0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.646 7.410 1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.292 7.324 0.794 1.00 0.00 H new ATOM 90 N GLN A 7 0.844 5.070 2.544 1.00 0.00 N ATOM 91 CA GLN A 7 0.727 3.688 2.930 1.00 0.00 C ATOM 92 C GLN A 7 -0.628 3.120 2.514 1.00 0.00 C ATOM 93 O GLN A 7 -1.644 3.432 3.119 1.00 0.00 O ATOM 94 CB GLN A 7 0.958 3.523 4.452 1.00 0.00 C ATOM 95 CG GLN A 7 0.866 2.082 4.957 1.00 0.00 C ATOM 96 CD GLN A 7 1.195 1.937 6.437 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.003 2.682 6.994 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.581 0.982 7.076 1.00 0.00 N ATOM 0 H GLN A 7 0.696 5.734 3.304 1.00 0.00 H new ATOM 0 HA GLN A 7 1.500 3.122 2.410 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.942 3.920 4.702 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.225 4.129 4.985 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.141 1.706 4.778 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.547 1.458 4.378 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.082 0.383 6.584 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.763 0.833 8.068 1.00 0.00 H new ATOM 107 N CYS A 8 -0.629 2.313 1.453 1.00 0.00 N ATOM 108 CA CYS A 8 -1.841 1.620 1.010 1.00 0.00 C ATOM 109 C CYS A 8 -2.214 0.589 2.038 1.00 0.00 C ATOM 110 O CYS A 8 -3.371 0.289 2.250 1.00 0.00 O ATOM 111 CB CYS A 8 -1.643 0.967 -0.362 1.00 0.00 C ATOM 112 SG CYS A 8 -0.117 -0.036 -0.512 1.00 0.00 S ATOM 0 H CYS A 8 0.196 2.122 0.884 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.647 2.347 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.503 0.332 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.626 1.747 -1.123 1.00 0.00 H new ATOM 117 N GLY A 9 -1.213 0.048 2.683 1.00 0.00 N ATOM 118 CA GLY A 9 -1.479 -0.807 3.761 1.00 0.00 C ATOM 119 C GLY A 9 -1.222 -2.246 3.510 1.00 0.00 C ATOM 120 O GLY A 9 -1.622 -2.814 2.481 1.00 0.00 O ATOM 0 H GLY A 9 -0.227 0.194 2.469 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.875 -0.490 4.611 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.523 -0.687 4.049 1.00 0.00 H new ATOM 124 N GLY A 10 -0.508 -2.814 4.426 1.00 0.00 N ATOM 125 CA GLY A 10 -0.301 -4.208 4.484 1.00 0.00 C ATOM 126 C GLY A 10 -1.256 -4.762 5.498 1.00 0.00 C ATOM 127 O GLY A 10 -2.272 -4.105 5.810 1.00 0.00 O ATOM 0 H GLY A 10 -0.043 -2.298 5.173 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.472 -4.662 3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.728 -4.432 4.764 1.00 0.00 H new ATOM 131 N ILE A 11 -0.968 -5.928 6.004 1.00 0.00 N ATOM 132 CA ILE A 11 -1.802 -6.571 7.004 1.00 0.00 C ATOM 133 C ILE A 11 -2.054 -5.627 8.207 1.00 0.00 C ATOM 134 O ILE A 11 -1.120 -5.083 8.800 1.00 0.00 O ATOM 135 CB ILE A 11 -1.143 -7.889 7.496 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.958 -8.858 6.315 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.972 -8.534 8.605 1.00 0.00 C ATOM 138 CD1 ILE A 11 -0.255 -10.154 6.674 1.00 0.00 C ATOM 0 H ILE A 11 -0.145 -6.470 5.739 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.760 -6.804 6.540 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.163 -7.653 7.911 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.937 -9.093 5.897 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.390 -8.355 5.533 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.489 -9.455 8.932 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.050 -7.847 9.447 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.969 -8.761 8.228 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.166 -10.778 5.785 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.739 -9.933 7.063 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.832 -10.683 7.432 1.00 0.00 H new ATOM 150 N GLY A 12 -3.309 -5.387 8.497 1.00 0.00 N ATOM 151 CA GLY A 12 -3.656 -4.581 9.635 1.00 0.00 C ATOM 152 C GLY A 12 -4.166 -3.212 9.254 1.00 0.00 C ATOM 153 O GLY A 12 -4.951 -2.619 9.987 1.00 0.00 O ATOM 0 H GLY A 12 -4.103 -5.738 7.961 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.418 -5.097 10.220 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.781 -4.472 10.276 1.00 0.00 H new ATOM 157 N TYR A 13 -3.750 -2.715 8.112 1.00 0.00 N ATOM 158 CA TYR A 13 -4.156 -1.394 7.686 1.00 0.00 C ATOM 159 C TYR A 13 -5.461 -1.497 6.901 1.00 0.00 C ATOM 160 O TYR A 13 -5.489 -2.042 5.803 1.00 0.00 O ATOM 161 CB TYR A 13 -3.044 -0.756 6.840 1.00 0.00 C ATOM 162 CG TYR A 13 -3.259 0.707 6.444 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.689 1.735 7.183 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.005 1.052 5.324 1.00 0.00 C ATOM 165 CE1 TYR A 13 -2.857 3.060 6.820 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.180 2.369 4.957 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.604 3.371 5.706 1.00 0.00 C ATOM 168 OH TYR A 13 -3.787 4.693 5.342 1.00 0.00 O ATOM 0 H TYR A 13 -3.133 -3.203 7.463 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.325 -0.757 8.554 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.107 -0.828 7.393 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.924 -1.344 5.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.103 1.496 8.058 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.457 0.272 4.729 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.405 3.846 7.407 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.767 2.615 4.084 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.068 4.968 4.735 1.00 0.00 H new ATOM 178 N SER A 14 -6.524 -0.994 7.473 1.00 0.00 N ATOM 179 CA SER A 14 -7.839 -1.055 6.857 1.00 0.00 C ATOM 180 C SER A 14 -8.301 0.307 6.328 1.00 0.00 C ATOM 181 O SER A 14 -9.499 0.551 6.170 1.00 0.00 O ATOM 182 CB SER A 14 -8.822 -1.627 7.868 1.00 0.00 C ATOM 183 OG SER A 14 -8.537 -1.136 9.181 1.00 0.00 O ATOM 0 H SER A 14 -6.510 -0.528 8.380 1.00 0.00 H new ATOM 0 HA SER A 14 -7.789 -1.707 5.985 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.840 -1.358 7.586 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.767 -2.716 7.861 1.00 0.00 H new ATOM 0 HG SER A 14 -9.180 -1.513 9.818 1.00 0.00 H new ATOM 189 N GLY A 15 -7.349 1.157 6.008 1.00 0.00 N ATOM 190 CA GLY A 15 -7.664 2.464 5.472 1.00 0.00 C ATOM 191 C GLY A 15 -7.746 2.432 3.950 1.00 0.00 C ATOM 192 O GLY A 15 -8.221 1.438 3.381 1.00 0.00 O ATOM 0 H GLY A 15 -6.352 0.967 6.109 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.613 2.809 5.883 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.903 3.180 5.783 1.00 0.00 H new ATOM 196 N PRO A 16 -7.310 3.490 3.253 1.00 0.00 N ATOM 197 CA PRO A 16 -7.316 3.507 1.802 1.00 0.00 C ATOM 198 C PRO A 16 -6.234 2.587 1.231 1.00 0.00 C ATOM 199 O PRO A 16 -5.049 2.934 1.192 1.00 0.00 O ATOM 200 CB PRO A 16 -7.063 4.970 1.435 1.00 0.00 C ATOM 201 CG PRO A 16 -6.363 5.551 2.618 1.00 0.00 C ATOM 202 CD PRO A 16 -6.791 4.746 3.821 1.00 0.00 C ATOM 0 HA PRO A 16 -8.255 3.139 1.388 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.452 5.051 0.536 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.998 5.493 1.233 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.282 5.505 2.488 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.625 6.602 2.744 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.954 4.562 4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.555 5.268 4.397 1.00 0.00 H new ATOM 210 N THR A 17 -6.647 1.411 0.844 1.00 0.00 N ATOM 211 CA THR A 17 -5.752 0.415 0.344 1.00 0.00 C ATOM 212 C THR A 17 -5.577 0.533 -1.162 1.00 0.00 C ATOM 213 O THR A 17 -4.582 0.064 -1.725 1.00 0.00 O ATOM 214 CB THR A 17 -6.271 -0.985 0.705 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.650 -1.104 0.283 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.174 -1.234 2.206 1.00 0.00 C ATOM 0 H THR A 17 -7.624 1.119 0.869 1.00 0.00 H new ATOM 0 HA THR A 17 -4.779 0.572 0.809 1.00 0.00 H new ATOM 0 HB THR A 17 -5.657 -1.727 0.195 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.986 -1.996 0.510 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.548 -2.232 2.434 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.134 -1.155 2.521 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.771 -0.493 2.737 1.00 0.00 H new ATOM 224 N VAL A 18 -6.543 1.153 -1.815 1.00 0.00 N ATOM 225 CA VAL A 18 -6.502 1.319 -3.250 1.00 0.00 C ATOM 226 C VAL A 18 -5.615 2.502 -3.587 1.00 0.00 C ATOM 227 O VAL A 18 -5.900 3.634 -3.191 1.00 0.00 O ATOM 228 CB VAL A 18 -7.917 1.535 -3.855 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.847 1.646 -5.374 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.856 0.409 -3.449 1.00 0.00 C ATOM 0 H VAL A 18 -7.369 1.551 -1.368 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.099 0.404 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.311 2.471 -3.460 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.850 1.797 -5.774 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.216 2.491 -5.648 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.426 0.729 -5.787 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.840 0.582 -3.884 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.462 -0.541 -3.809 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.940 0.379 -2.363 1.00 0.00 H new ATOM 240 N CYS A 19 -4.556 2.235 -4.290 1.00 0.00 N ATOM 241 CA CYS A 19 -3.588 3.240 -4.653 1.00 0.00 C ATOM 242 C CYS A 19 -4.072 4.147 -5.753 1.00 0.00 C ATOM 243 O CYS A 19 -5.027 3.818 -6.485 1.00 0.00 O ATOM 244 CB CYS A 19 -2.271 2.592 -5.043 1.00 0.00 C ATOM 245 SG CYS A 19 -1.438 1.816 -3.648 1.00 0.00 S ATOM 0 H CYS A 19 -4.332 1.302 -4.635 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.438 3.864 -3.772 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.453 1.843 -5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.615 3.346 -5.479 1.00 0.00 H new ATOM 250 N ALA A 20 -3.436 5.305 -5.836 1.00 0.00 N ATOM 251 CA ALA A 20 -3.687 6.293 -6.854 1.00 0.00 C ATOM 252 C ALA A 20 -3.530 5.679 -8.230 1.00 0.00 C ATOM 253 O ALA A 20 -2.746 4.723 -8.417 1.00 0.00 O ATOM 254 CB ALA A 20 -2.724 7.468 -6.686 1.00 0.00 C ATOM 0 H ALA A 20 -2.712 5.584 -5.174 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.710 6.656 -6.751 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.919 8.212 -7.459 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.868 7.919 -5.704 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.697 7.113 -6.775 1.00 0.00 H new ATOM 260 N SER A 21 -4.260 6.197 -9.167 1.00 0.00 N ATOM 261 CA SER A 21 -4.245 5.696 -10.498 1.00 0.00 C ATOM 262 C SER A 21 -2.864 5.932 -11.109 1.00 0.00 C ATOM 263 O SER A 21 -2.435 7.079 -11.291 1.00 0.00 O ATOM 264 CB SER A 21 -5.348 6.393 -11.281 1.00 0.00 C ATOM 265 OG SER A 21 -6.587 6.277 -10.567 1.00 0.00 O ATOM 0 H SER A 21 -4.888 6.988 -9.024 1.00 0.00 H new ATOM 0 HA SER A 21 -4.432 4.622 -10.522 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.097 7.444 -11.427 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.443 5.947 -12.271 1.00 0.00 H new ATOM 0 HG SER A 21 -7.335 6.429 -11.182 1.00 0.00 H new ATOM 271 N GLY A 22 -2.154 4.847 -11.345 1.00 0.00 N ATOM 272 CA GLY A 22 -0.826 4.937 -11.882 1.00 0.00 C ATOM 273 C GLY A 22 0.228 4.554 -10.858 1.00 0.00 C ATOM 274 O GLY A 22 1.429 4.627 -11.135 1.00 0.00 O ATOM 0 H GLY A 22 -2.481 3.897 -11.171 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.741 4.285 -12.751 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.643 5.954 -12.228 1.00 0.00 H new ATOM 278 N THR A 23 -0.211 4.168 -9.672 1.00 0.00 N ATOM 279 CA THR A 23 0.704 3.733 -8.631 1.00 0.00 C ATOM 280 C THR A 23 0.331 2.319 -8.188 1.00 0.00 C ATOM 281 O THR A 23 -0.837 1.922 -8.307 1.00 0.00 O ATOM 282 CB THR A 23 0.693 4.701 -7.402 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.604 4.752 -6.804 1.00 0.00 O ATOM 284 CG2 THR A 23 1.085 6.106 -7.816 1.00 0.00 C ATOM 0 H THR A 23 -1.196 4.147 -9.406 1.00 0.00 H new ATOM 0 HA THR A 23 1.713 3.741 -9.042 1.00 0.00 H new ATOM 0 HB THR A 23 1.415 4.315 -6.682 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.279 4.897 -7.499 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.070 6.760 -6.944 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.088 6.093 -8.242 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.379 6.476 -8.560 1.00 0.00 H new ATOM 292 N THR A 24 1.289 1.560 -7.717 1.00 0.00 N ATOM 293 CA THR A 24 1.026 0.207 -7.281 1.00 0.00 C ATOM 294 C THR A 24 1.227 0.078 -5.771 1.00 0.00 C ATOM 295 O THR A 24 2.072 0.758 -5.198 1.00 0.00 O ATOM 296 CB THR A 24 1.926 -0.814 -8.038 1.00 0.00 C ATOM 297 OG1 THR A 24 3.317 -0.434 -7.939 1.00 0.00 O ATOM 298 CG2 THR A 24 1.537 -0.905 -9.509 1.00 0.00 C ATOM 0 H THR A 24 2.261 1.855 -7.625 1.00 0.00 H new ATOM 0 HA THR A 24 -0.014 -0.022 -7.514 1.00 0.00 H new ATOM 0 HB THR A 24 1.779 -1.788 -7.572 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.402 0.348 -7.355 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.182 -1.625 -10.012 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.499 -1.228 -9.592 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.651 0.073 -9.977 1.00 0.00 H new ATOM 306 N CYS A 25 0.452 -0.766 -5.132 1.00 0.00 N ATOM 307 CA CYS A 25 0.590 -0.979 -3.704 1.00 0.00 C ATOM 308 C CYS A 25 1.737 -1.946 -3.495 1.00 0.00 C ATOM 309 O CYS A 25 1.599 -3.143 -3.700 1.00 0.00 O ATOM 310 CB CYS A 25 -0.728 -1.536 -3.110 1.00 0.00 C ATOM 311 SG CYS A 25 -0.724 -1.809 -1.294 1.00 0.00 S ATOM 0 H CYS A 25 -0.282 -1.318 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 25 0.798 -0.039 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.536 -0.846 -3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.956 -2.482 -3.601 1.00 0.00 H new ATOM 316 N GLN A 26 2.890 -1.430 -3.171 1.00 0.00 N ATOM 317 CA GLN A 26 4.046 -2.267 -3.050 1.00 0.00 C ATOM 318 C GLN A 26 4.304 -2.657 -1.622 1.00 0.00 C ATOM 319 O GLN A 26 4.467 -1.797 -0.737 1.00 0.00 O ATOM 320 CB GLN A 26 5.274 -1.623 -3.681 1.00 0.00 C ATOM 321 CG GLN A 26 5.102 -1.336 -5.163 1.00 0.00 C ATOM 322 CD GLN A 26 6.371 -0.854 -5.826 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.479 -1.216 -5.422 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.233 -0.055 -6.842 1.00 0.00 N ATOM 0 H GLN A 26 3.052 -0.440 -2.987 1.00 0.00 H new ATOM 0 HA GLN A 26 3.837 -3.183 -3.603 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.496 -0.692 -3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.133 -2.279 -3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.759 -2.241 -5.664 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.323 -0.584 -5.293 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.301 0.224 -7.149 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.057 0.293 -7.332 1.00 0.00 H new ATOM 333 N VAL A 27 4.297 -3.946 -1.393 1.00 0.00 N ATOM 334 CA VAL A 27 4.587 -4.520 -0.106 1.00 0.00 C ATOM 335 C VAL A 27 6.076 -4.379 0.172 1.00 0.00 C ATOM 336 O VAL A 27 6.908 -5.078 -0.416 1.00 0.00 O ATOM 337 CB VAL A 27 4.177 -6.026 -0.047 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.468 -6.631 1.322 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.710 -6.200 -0.395 1.00 0.00 C ATOM 0 H VAL A 27 4.085 -4.638 -2.111 1.00 0.00 H new ATOM 0 HA VAL A 27 4.009 -3.989 0.651 1.00 0.00 H new ATOM 0 HB VAL A 27 4.778 -6.556 -0.786 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.170 -7.680 1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.535 -6.556 1.534 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.907 -6.091 2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.448 -7.257 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.099 -5.642 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.528 -5.826 -1.403 1.00 0.00 H new ATOM 349 N LEU A 28 6.407 -3.432 0.996 1.00 0.00 N ATOM 350 CA LEU A 28 7.776 -3.191 1.363 1.00 0.00 C ATOM 351 C LEU A 28 8.123 -4.071 2.541 1.00 0.00 C ATOM 352 O LEU A 28 9.174 -4.711 2.574 1.00 0.00 O ATOM 353 CB LEU A 28 7.977 -1.706 1.698 1.00 0.00 C ATOM 354 CG LEU A 28 7.684 -0.722 0.551 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.844 0.709 1.012 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.602 -0.980 -0.620 1.00 0.00 C ATOM 0 H LEU A 28 5.737 -2.801 1.436 1.00 0.00 H new ATOM 0 HA LEU A 28 8.438 -3.434 0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.337 -1.452 2.543 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.007 -1.561 2.023 1.00 0.00 H new ATOM 0 HG LEU A 28 6.652 -0.878 0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.631 1.384 0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.150 0.908 1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.866 0.868 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.379 -0.274 -1.420 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.638 -0.855 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.453 -1.997 -0.982 1.00 0.00 H new ATOM 368 N ASN A 29 7.207 -4.140 3.472 1.00 0.00 N ATOM 369 CA ASN A 29 7.341 -4.945 4.670 1.00 0.00 C ATOM 370 C ASN A 29 6.010 -5.657 4.844 1.00 0.00 C ATOM 371 O ASN A 29 5.045 -5.250 4.202 1.00 0.00 O ATOM 372 CB ASN A 29 7.629 -4.062 5.909 1.00 0.00 C ATOM 373 CG ASN A 29 8.891 -3.224 5.816 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.853 -3.595 5.155 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.906 -2.108 6.493 1.00 0.00 N ATOM 0 H ASN A 29 6.326 -3.629 3.422 1.00 0.00 H new ATOM 0 HA ASN A 29 8.173 -5.643 4.576 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.780 -3.398 6.069 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.701 -4.705 6.786 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.736 -1.516 6.482 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.087 -1.828 7.033 1.00 0.00 H new ATOM 382 N PRO A 30 5.908 -6.709 5.702 1.00 0.00 N ATOM 383 CA PRO A 30 4.653 -7.474 5.884 1.00 0.00 C ATOM 384 C PRO A 30 3.423 -6.596 6.180 1.00 0.00 C ATOM 385 O PRO A 30 2.315 -6.865 5.685 1.00 0.00 O ATOM 386 CB PRO A 30 4.954 -8.371 7.090 1.00 0.00 C ATOM 387 CG PRO A 30 6.430 -8.555 7.061 1.00 0.00 C ATOM 388 CD PRO A 30 6.999 -7.264 6.541 1.00 0.00 C ATOM 0 HA PRO A 30 4.392 -8.009 4.971 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.631 -7.905 8.021 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.434 -9.326 7.014 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.815 -8.778 8.056 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.706 -9.390 6.418 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.263 -6.587 7.354 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.905 -7.432 5.959 1.00 0.00 H new ATOM 396 N TYR A 31 3.614 -5.558 6.966 1.00 0.00 N ATOM 397 CA TYR A 31 2.520 -4.688 7.336 1.00 0.00 C ATOM 398 C TYR A 31 2.618 -3.342 6.596 1.00 0.00 C ATOM 399 O TYR A 31 1.629 -2.606 6.470 1.00 0.00 O ATOM 400 CB TYR A 31 2.514 -4.464 8.853 1.00 0.00 C ATOM 401 CG TYR A 31 2.499 -5.744 9.669 1.00 0.00 C ATOM 402 CD1 TYR A 31 1.328 -6.448 9.857 1.00 0.00 C ATOM 403 CD2 TYR A 31 3.662 -6.249 10.245 1.00 0.00 C ATOM 404 CE1 TYR A 31 1.300 -7.612 10.584 1.00 0.00 C ATOM 405 CE2 TYR A 31 3.642 -7.419 10.980 1.00 0.00 C ATOM 406 CZ TYR A 31 2.453 -8.095 11.142 1.00 0.00 C ATOM 407 OH TYR A 31 2.416 -9.268 11.861 1.00 0.00 O ATOM 0 H TYR A 31 4.517 -5.297 7.361 1.00 0.00 H new ATOM 0 HA TYR A 31 1.585 -5.168 7.047 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.394 -3.882 9.127 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.641 -3.867 9.118 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.412 -6.075 9.422 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.594 -5.718 10.115 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.370 -8.146 10.716 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.550 -7.800 11.423 1.00 0.00 H new ATOM 0 HH TYR A 31 3.315 -9.478 12.191 1.00 0.00 H new ATOM 417 N TYR A 32 3.792 -3.030 6.083 1.00 0.00 N ATOM 418 CA TYR A 32 3.989 -1.765 5.403 1.00 0.00 C ATOM 419 C TYR A 32 3.965 -1.949 3.903 1.00 0.00 C ATOM 420 O TYR A 32 4.835 -2.584 3.316 1.00 0.00 O ATOM 421 CB TYR A 32 5.308 -1.117 5.833 1.00 0.00 C ATOM 422 CG TYR A 32 5.560 0.284 5.295 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.697 1.324 5.597 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.691 0.576 4.540 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.946 2.609 5.175 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.937 1.866 4.101 1.00 0.00 C ATOM 427 CZ TYR A 32 6.062 2.871 4.427 1.00 0.00 C ATOM 428 OH TYR A 32 6.323 4.152 4.036 1.00 0.00 O ATOM 0 H TYR A 32 4.617 -3.629 6.123 1.00 0.00 H new ATOM 0 HA TYR A 32 3.168 -1.105 5.683 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.335 -1.079 6.922 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.128 -1.761 5.516 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.809 1.121 6.177 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.386 -0.213 4.293 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.265 3.407 5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.812 2.080 3.506 1.00 0.00 H new ATOM 0 HH TYR A 32 5.771 4.375 3.257 1.00 0.00 H new ATOM 438 N SER A 33 2.993 -1.388 3.296 1.00 0.00 N ATOM 439 CA SER A 33 2.861 -1.404 1.883 1.00 0.00 C ATOM 440 C SER A 33 2.560 0.008 1.470 1.00 0.00 C ATOM 441 O SER A 33 1.738 0.674 2.115 1.00 0.00 O ATOM 442 CB SER A 33 1.746 -2.354 1.481 1.00 0.00 C ATOM 443 OG SER A 33 1.976 -3.658 2.016 1.00 0.00 O ATOM 0 H SER A 33 2.243 -0.890 3.776 1.00 0.00 H new ATOM 0 HA SER A 33 3.768 -1.756 1.392 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.790 -1.972 1.839 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.681 -2.408 0.394 1.00 0.00 H new ATOM 0 HG SER A 33 1.247 -4.255 1.748 1.00 0.00 H new ATOM 449 N GLN A 34 3.219 0.476 0.457 1.00 0.00 N ATOM 450 CA GLN A 34 3.111 1.853 0.064 1.00 0.00 C ATOM 451 C GLN A 34 2.834 1.985 -1.429 1.00 0.00 C ATOM 452 O GLN A 34 3.301 1.169 -2.227 1.00 0.00 O ATOM 453 CB GLN A 34 4.380 2.594 0.506 1.00 0.00 C ATOM 454 CG GLN A 34 4.497 4.017 0.026 1.00 0.00 C ATOM 455 CD GLN A 34 5.568 4.777 0.754 1.00 0.00 C ATOM 456 OE1 GLN A 34 5.309 5.412 1.753 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.758 4.720 0.267 1.00 0.00 N ATOM 0 H GLN A 34 3.847 -0.081 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 34 2.257 2.315 0.559 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.421 2.591 1.595 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.248 2.037 0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.714 4.021 -1.042 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.541 4.523 0.159 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.938 4.175 -0.576 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.521 5.220 0.724 1.00 0.00 H new ATOM 466 N CYS A 35 2.039 2.982 -1.781 1.00 0.00 N ATOM 467 CA CYS A 35 1.668 3.242 -3.158 1.00 0.00 C ATOM 468 C CYS A 35 2.809 3.860 -3.919 1.00 0.00 C ATOM 469 O CYS A 35 3.145 5.045 -3.738 1.00 0.00 O ATOM 470 CB CYS A 35 0.439 4.131 -3.233 1.00 0.00 C ATOM 471 SG CYS A 35 -1.021 3.400 -2.458 1.00 0.00 S ATOM 0 H CYS A 35 1.631 3.637 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 35 1.428 2.285 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.659 5.084 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.218 4.346 -4.278 1.00 0.00 H new ATOM 476 N LEU A 36 3.408 3.067 -4.725 1.00 0.00 N ATOM 477 CA LEU A 36 4.504 3.448 -5.524 1.00 0.00 C ATOM 478 C LEU A 36 4.120 3.179 -6.944 1.00 0.00 C ATOM 479 O LEU A 36 3.813 4.122 -7.656 1.00 0.00 O ATOM 480 CB LEU A 36 5.751 2.652 -5.129 1.00 0.00 C ATOM 481 CG LEU A 36 6.197 2.792 -3.672 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.403 1.922 -3.384 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.505 4.233 -3.359 1.00 0.00 C ATOM 484 OXT LEU A 36 4.021 1.994 -7.325 1.00 0.00 O ATOM 0 H LEU A 36 3.134 2.092 -4.850 1.00 0.00 H new ATOM 0 HA LEU A 36 4.744 4.503 -5.389 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.565 1.597 -5.333 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.575 2.961 -5.773 1.00 0.00 H new ATOM 0 HG LEU A 36 5.380 2.457 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.698 2.042 -2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.152 0.878 -3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.229 2.219 -4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.821 4.320 -2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.304 4.584 -4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.613 4.839 -3.519 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 -7.163 7.780 -7.059 1.00 0.00 C HETATM 498 C2 MAN A 101 -6.441 9.029 -7.648 1.00 0.00 C HETATM 499 C3 MAN A 101 -7.253 9.682 -8.755 1.00 0.00 C HETATM 500 C4 MAN A 101 -8.001 8.628 -9.520 1.00 0.00 C HETATM 501 C5 MAN A 101 -9.056 8.004 -8.590 1.00 0.00 C HETATM 502 C6 MAN A 101 -9.484 6.608 -8.982 1.00 0.00 C HETATM 503 O2 MAN A 101 -5.228 8.662 -8.240 1.00 0.00 O HETATM 504 O3 MAN A 101 -6.348 10.317 -9.643 1.00 0.00 O HETATM 505 O4 MAN A 101 -8.616 9.231 -10.655 1.00 0.00 O HETATM 506 O5 MAN A 101 -8.577 7.959 -7.215 1.00 0.00 O HETATM 507 O6 MAN A 101 -10.384 6.085 -8.002 1.00 0.00 O HETATM 0 HO6 MAN A 101 -10.660 5.181 -8.261 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -8.096 10.014 -10.932 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -5.532 9.779 -9.719 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -4.583 9.394 -8.145 1.00 0.00 H new HETATM 0 H62 MAN A 101 -9.966 6.626 -9.959 1.00 0.00 H new HETATM 0 H61 MAN A 101 -8.611 5.961 -9.070 1.00 0.00 H new HETATM 0 H5 MAN A 101 -9.925 8.656 -8.685 1.00 0.00 H new HETATM 0 H4 MAN A 101 -7.327 7.844 -9.865 1.00 0.00 H new HETATM 0 H3 MAN A 101 -7.958 10.396 -8.329 1.00 0.00 H new HETATM 0 H2 MAN A 101 -6.300 9.714 -6.812 1.00 0.00 H new