USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 266 hydrogens (33 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 101 MAN O2 : rot 143:sc= 0.419 USER MOD Set 1.2: A 102 MAN O3 : rot -38:sc= 0.868 USER MOD Set 2.1: A 32 TYR OH : rot -134:sc= 0.169 USER MOD Set 2.2: A 34 GLN : amide:sc= -0.313 K(o=-0.14,f=-1.8!) USER MOD Set 3.1: A 4 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-2.8!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 2 GLN : amide:sc= -1.56 K(o=-1.9,f=0.38) USER MOD Set 4.2: A 13 TYR OH : rot 30:sc= -0.324 USER MOD Single : A 1 THR N :NH3+ -139:sc= 0.142 (180deg=-1.75!) USER MOD Single : A 7 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.3) USER MOD Single : A 17 THR OG1 : rot -46:sc= 0.0901 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -170:sc= -2.16 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.41) USER MOD Single : A 29 ASN : amide:sc= -0.0146 K(o=-0.015,f=-8.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 101 MAN O3 : rot -2:sc= 0.972 USER MOD Single : A 101 MAN O4 : rot 30:sc= 0.00821 USER MOD Single : A 101 MAN O6 : rot -30:sc= 0.0243 USER MOD Single : A 102 MAN O2 : rot 146:sc= 0.00364 USER MOD Single : A 102 MAN O4 : rot 140:sc= -0.0326 USER MOD Single : A 102 MAN O6 : rot 180:sc= 0 USER MOD Single : A 103 MAN O2 : rot -145:sc= 0.361 USER MOD Single : A 103 MAN O3 : rot -6:sc= 0.00309 USER MOD Single : A 103 MAN O4 : rot 27:sc= 0.0132 USER MOD Single : A 103 MAN O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.662 6.841 1.571 1.00 0.00 N ATOM 2 CA THR A 1 -6.908 5.525 1.578 1.00 0.00 C ATOM 3 C THR A 1 -5.941 5.420 0.429 1.00 0.00 C ATOM 4 O THR A 1 -5.753 6.434 -0.220 1.00 0.00 O ATOM 5 CB THR A 1 -7.927 4.342 1.591 1.00 0.00 C ATOM 6 CG2 THR A 1 -8.365 4.100 3.027 1.00 0.00 C ATOM 0 H1 THR A 1 -7.738 7.203 2.543 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.151 7.531 0.984 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.615 6.693 1.181 1.00 0.00 H new ATOM 0 HA THR A 1 -6.303 5.477 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.078 3.276 3.056 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.496 3.849 3.635 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.836 5.001 3.421 1.00 0.00 H new ATOM 15 N GLN A 2 -5.328 4.244 0.138 1.00 0.00 N ATOM 16 CA GLN A 2 -4.560 4.041 -1.085 1.00 0.00 C ATOM 17 C GLN A 2 -5.262 3.237 -2.191 1.00 0.00 C ATOM 18 O GLN A 2 -5.940 3.778 -3.058 1.00 0.00 O ATOM 19 CB GLN A 2 -3.242 3.310 -0.782 1.00 0.00 C ATOM 20 CG GLN A 2 -2.318 3.441 -2.009 1.00 0.00 C ATOM 21 CD GLN A 2 -1.877 4.889 -2.103 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.262 5.654 -2.982 1.00 0.00 O ATOM 23 NE2 GLN A 2 -1.089 5.303 -1.095 1.00 0.00 N ATOM 0 H GLN A 2 -5.360 3.427 0.748 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.411 5.054 -1.458 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.765 3.739 0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.433 2.260 -0.562 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.454 2.784 -1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.843 3.142 -2.916 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.786 4.642 -0.380 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.794 6.278 -1.046 1.00 0.00 H new ATOM 32 N SER A 3 -5.135 1.903 -2.220 1.00 0.00 N ATOM 33 CA SER A 3 -5.864 1.104 -3.193 1.00 0.00 C ATOM 34 C SER A 3 -5.817 -0.320 -2.755 1.00 0.00 C ATOM 35 O SER A 3 -5.189 -0.621 -1.760 1.00 0.00 O ATOM 36 CB SER A 3 -5.389 1.238 -4.673 1.00 0.00 C ATOM 0 H SER A 3 -4.541 1.368 -1.587 1.00 0.00 H new ATOM 0 HA SER A 3 -6.882 1.493 -3.210 1.00 0.00 H new ATOM 41 N HIS A 4 -6.487 -1.248 -3.464 1.00 0.00 N ATOM 42 CA HIS A 4 -6.390 -2.661 -3.309 1.00 0.00 C ATOM 43 C HIS A 4 -5.293 -2.994 -4.262 1.00 0.00 C ATOM 44 O HIS A 4 -5.432 -2.787 -5.459 1.00 0.00 O ATOM 45 CB HIS A 4 -7.656 -3.446 -3.738 1.00 0.00 C ATOM 46 CG HIS A 4 -7.560 -4.913 -3.421 1.00 0.00 C ATOM 47 ND1 HIS A 4 -8.614 -5.780 -3.602 1.00 0.00 N ATOM 48 CD2 HIS A 4 -6.560 -5.618 -2.857 1.00 0.00 C ATOM 49 CE1 HIS A 4 -8.251 -6.970 -3.145 1.00 0.00 C ATOM 50 NE2 HIS A 4 -7.016 -6.900 -2.694 1.00 0.00 N ATOM 0 H HIS A 4 -7.144 -0.986 -4.199 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.238 -2.928 -2.263 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.527 -3.026 -3.236 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.813 -3.319 -4.809 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.584 -5.244 -2.585 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.869 -7.855 -3.143 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.486 -7.672 -2.290 1.00 0.00 H new ATOM 59 N TYR A 5 -4.172 -3.404 -3.696 1.00 0.00 N ATOM 60 CA TYR A 5 -2.918 -3.688 -4.340 1.00 0.00 C ATOM 61 C TYR A 5 -2.108 -2.420 -4.538 1.00 0.00 C ATOM 62 O TYR A 5 -1.032 -2.455 -5.114 1.00 0.00 O ATOM 63 CB TYR A 5 -3.030 -4.499 -5.653 1.00 0.00 C ATOM 64 CG TYR A 5 -3.891 -5.715 -5.450 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.491 -6.749 -4.588 1.00 0.00 C ATOM 66 CD2 TYR A 5 -5.118 -5.828 -6.125 1.00 0.00 C ATOM 67 CE1 TYR A 5 -4.301 -7.880 -4.413 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.933 -6.950 -5.944 1.00 0.00 C ATOM 69 CZ TYR A 5 -5.517 -7.980 -5.096 1.00 0.00 C ATOM 70 OH TYR A 5 -6.364 -9.077 -4.859 1.00 0.00 O ATOM 0 H TYR A 5 -4.120 -3.557 -2.689 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.387 -4.346 -3.653 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.454 -3.873 -6.439 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.037 -4.801 -5.987 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.554 -6.673 -4.057 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.435 -5.039 -6.791 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.986 -8.673 -3.751 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.880 -7.020 -6.458 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.169 -8.995 -5.412 1.00 0.00 H new ATOM 80 N GLY A 6 -2.570 -1.271 -3.997 1.00 0.00 N ATOM 81 CA GLY A 6 -1.790 -0.037 -3.969 1.00 0.00 C ATOM 82 C GLY A 6 -0.837 -0.007 -2.814 1.00 0.00 C ATOM 83 O GLY A 6 -0.866 -0.859 -1.934 1.00 0.00 O ATOM 0 H GLY A 6 -3.493 -1.184 -3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.234 0.063 -4.901 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.464 0.817 -3.906 1.00 0.00 H new ATOM 87 N GLN A 7 0.013 1.022 -2.756 1.00 0.00 N ATOM 88 CA GLN A 7 1.039 1.124 -1.746 1.00 0.00 C ATOM 89 C GLN A 7 0.662 1.912 -0.489 1.00 0.00 C ATOM 90 O GLN A 7 0.362 3.091 -0.547 1.00 0.00 O ATOM 91 CB GLN A 7 2.227 1.850 -2.390 1.00 0.00 C ATOM 92 CG GLN A 7 3.456 1.806 -1.476 1.00 0.00 C ATOM 93 CD GLN A 7 4.751 1.786 -2.271 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.844 2.120 -3.449 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.808 1.295 -1.599 1.00 0.00 N ATOM 0 H GLN A 7 -0.001 1.802 -3.414 1.00 0.00 H new ATOM 0 HA GLN A 7 1.242 0.106 -1.415 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.465 1.388 -3.348 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.958 2.886 -2.594 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.449 2.673 -0.815 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.405 0.921 -0.841 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.709 1.024 -0.621 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.708 1.194 -2.068 1.00 0.00 H new ATOM 104 N CYS A 8 0.693 1.323 0.712 1.00 0.00 N ATOM 105 CA CYS A 8 0.450 2.078 1.948 1.00 0.00 C ATOM 106 C CYS A 8 1.729 2.440 2.660 1.00 0.00 C ATOM 107 O CYS A 8 1.741 3.198 3.628 1.00 0.00 O ATOM 108 CB CYS A 8 -0.368 1.232 2.945 1.00 0.00 C ATOM 109 SG CYS A 8 0.127 -0.531 2.866 1.00 0.00 S ATOM 0 H CYS A 8 0.883 0.331 0.855 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.080 2.981 1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.220 1.611 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.431 1.326 2.722 1.00 0.00 H new ATOM 114 N GLY A 9 2.850 1.903 2.179 1.00 0.00 N ATOM 115 CA GLY A 9 4.132 2.095 2.814 1.00 0.00 C ATOM 116 C GLY A 9 5.169 1.608 1.869 1.00 0.00 C ATOM 117 O GLY A 9 4.926 0.776 1.006 1.00 0.00 O ATOM 0 H GLY A 9 2.884 1.325 1.339 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.290 3.147 3.050 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.181 1.547 3.755 1.00 0.00 H new ATOM 121 N GLY A 10 6.395 2.086 1.972 1.00 0.00 N ATOM 122 CA GLY A 10 7.467 1.633 1.116 1.00 0.00 C ATOM 123 C GLY A 10 8.677 2.213 1.712 1.00 0.00 C ATOM 124 O GLY A 10 8.564 3.099 2.549 1.00 0.00 O ATOM 0 H GLY A 10 6.672 2.796 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.520 0.545 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.327 1.973 0.090 1.00 0.00 H new ATOM 128 N ILE A 11 9.860 1.798 1.245 1.00 0.00 N ATOM 129 CA ILE A 11 11.122 2.402 1.659 1.00 0.00 C ATOM 130 C ILE A 11 11.168 3.900 1.378 1.00 0.00 C ATOM 131 O ILE A 11 11.689 4.693 2.152 1.00 0.00 O ATOM 132 CB ILE A 11 12.300 1.644 1.046 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.638 0.425 1.945 1.00 0.00 C ATOM 134 CG2 ILE A 11 13.527 2.549 0.779 1.00 0.00 C ATOM 135 CD1 ILE A 11 13.765 0.669 2.954 1.00 0.00 C ATOM 0 H ILE A 11 9.965 1.038 0.573 1.00 0.00 H new ATOM 0 HA ILE A 11 11.202 2.311 2.742 1.00 0.00 H new ATOM 0 HB ILE A 11 12.007 1.284 0.060 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.740 0.130 2.488 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.915 -0.414 1.307 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.330 1.954 0.344 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.249 3.344 0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.867 2.987 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.932 -0.236 3.538 1.00 0.00 H new ATOM 0 HD12 ILE A 11 14.679 0.932 2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.486 1.485 3.621 1.00 0.00 H new ATOM 147 N GLY A 12 10.563 4.317 0.250 1.00 0.00 N ATOM 148 CA GLY A 12 10.475 5.717 -0.134 1.00 0.00 C ATOM 149 C GLY A 12 9.081 6.119 -0.485 1.00 0.00 C ATOM 150 O GLY A 12 8.876 6.816 -1.474 1.00 0.00 O ATOM 0 H GLY A 12 10.123 3.681 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.836 6.340 0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.130 5.900 -0.986 1.00 0.00 H new ATOM 154 N TYR A 13 8.071 5.689 0.295 1.00 0.00 N ATOM 155 CA TYR A 13 6.689 6.014 -0.005 1.00 0.00 C ATOM 156 C TYR A 13 6.163 7.112 0.915 1.00 0.00 C ATOM 157 O TYR A 13 6.324 7.083 2.129 1.00 0.00 O ATOM 158 CB TYR A 13 5.780 4.773 0.102 1.00 0.00 C ATOM 159 CG TYR A 13 4.501 5.054 -0.610 1.00 0.00 C ATOM 160 CD1 TYR A 13 4.512 5.095 -2.012 1.00 0.00 C ATOM 161 CD2 TYR A 13 3.298 5.263 0.081 1.00 0.00 C ATOM 162 CE1 TYR A 13 3.342 5.344 -2.723 1.00 0.00 C ATOM 163 CE2 TYR A 13 2.122 5.498 -0.636 1.00 0.00 C ATOM 164 CZ TYR A 13 2.148 5.543 -2.040 1.00 0.00 C ATOM 165 OH TYR A 13 1.024 5.729 -2.844 1.00 0.00 O ATOM 0 H TYR A 13 8.199 5.119 1.131 1.00 0.00 H new ATOM 0 HA TYR A 13 6.668 6.376 -1.033 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.273 3.905 -0.335 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.586 4.536 1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.437 4.932 -2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.281 5.242 1.161 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.362 5.382 -3.802 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.191 5.645 -0.110 1.00 0.00 H new ATOM 0 HH TYR A 13 1.140 5.242 -3.686 1.00 0.00 H new ATOM 175 N SER A 14 5.527 8.121 0.306 1.00 0.00 N ATOM 176 CA SER A 14 5.081 9.366 0.929 1.00 0.00 C ATOM 177 C SER A 14 3.611 9.630 0.695 1.00 0.00 C ATOM 178 O SER A 14 3.080 10.677 1.048 1.00 0.00 O ATOM 179 CB SER A 14 5.888 10.612 0.432 1.00 0.00 C ATOM 0 H SER A 14 5.299 8.085 -0.688 1.00 0.00 H new ATOM 0 HA SER A 14 5.261 9.225 1.995 1.00 0.00 H new ATOM 184 N GLY A 15 2.920 8.661 0.067 1.00 0.00 N ATOM 185 CA GLY A 15 1.519 8.784 -0.296 1.00 0.00 C ATOM 186 C GLY A 15 0.628 8.265 0.805 1.00 0.00 C ATOM 187 O GLY A 15 1.100 7.971 1.901 1.00 0.00 O ATOM 0 H GLY A 15 3.333 7.767 -0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.282 9.829 -0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.328 8.230 -1.215 1.00 0.00 H new ATOM 191 N PRO A 16 -0.672 8.111 0.564 1.00 0.00 N ATOM 192 CA PRO A 16 -1.624 7.571 1.533 1.00 0.00 C ATOM 193 C PRO A 16 -1.198 6.346 2.346 1.00 0.00 C ATOM 194 O PRO A 16 -0.820 5.329 1.776 1.00 0.00 O ATOM 195 CB PRO A 16 -2.896 7.302 0.722 1.00 0.00 C ATOM 196 CG PRO A 16 -2.799 8.184 -0.537 1.00 0.00 C ATOM 197 CD PRO A 16 -1.317 8.560 -0.673 1.00 0.00 C ATOM 0 HA PRO A 16 -1.744 8.303 2.331 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.971 6.248 0.454 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.786 7.548 1.301 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.148 7.646 -1.419 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.421 9.074 -0.439 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.870 8.079 -1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.198 9.635 -0.807 1.00 0.00 H new ATOM 205 N THR A 17 -1.340 6.389 3.679 1.00 0.00 N ATOM 206 CA THR A 17 -0.809 5.350 4.569 1.00 0.00 C ATOM 207 C THR A 17 -1.934 4.518 5.149 1.00 0.00 C ATOM 208 O THR A 17 -1.802 3.725 6.073 1.00 0.00 O ATOM 209 CB THR A 17 0.030 5.992 5.664 1.00 0.00 C ATOM 210 OG1 THR A 17 0.838 5.050 6.355 1.00 0.00 O ATOM 211 CG2 THR A 17 -0.839 6.753 6.687 1.00 0.00 C ATOM 0 H THR A 17 -1.824 7.142 4.167 1.00 0.00 H new ATOM 0 HA THR A 17 -0.170 4.679 3.996 1.00 0.00 H new ATOM 0 HB THR A 17 0.682 6.699 5.151 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.300 4.264 6.586 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.199 7.195 7.450 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.394 7.541 6.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.539 6.061 7.156 1.00 0.00 H new ATOM 219 N VAL A 18 -3.128 4.650 4.559 1.00 0.00 N ATOM 220 CA VAL A 18 -4.303 3.957 5.036 1.00 0.00 C ATOM 221 C VAL A 18 -4.741 3.077 3.910 1.00 0.00 C ATOM 222 O VAL A 18 -5.061 3.535 2.810 1.00 0.00 O ATOM 223 CB VAL A 18 -5.435 4.898 5.438 1.00 0.00 C ATOM 224 CG1 VAL A 18 -6.623 4.120 6.042 1.00 0.00 C ATOM 225 CG2 VAL A 18 -4.890 5.870 6.496 1.00 0.00 C ATOM 0 H VAL A 18 -3.294 5.239 3.743 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.059 3.398 5.939 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.789 5.427 4.553 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.413 4.819 6.318 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.006 3.412 5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.291 3.579 6.928 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.680 6.556 6.802 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.543 5.307 7.362 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.060 6.438 6.075 1.00 0.00 H new ATOM 235 N CYS A 19 -4.771 1.765 4.128 1.00 0.00 N ATOM 236 CA CYS A 19 -5.385 0.857 3.194 1.00 0.00 C ATOM 237 C CYS A 19 -6.868 1.050 3.104 1.00 0.00 C ATOM 238 O CYS A 19 -7.518 1.388 4.084 1.00 0.00 O ATOM 239 CB CYS A 19 -4.971 -0.572 3.511 1.00 0.00 C ATOM 240 SG CYS A 19 -3.222 -0.702 3.129 1.00 0.00 S ATOM 0 H CYS A 19 -4.372 1.315 4.952 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.019 1.083 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.156 -0.804 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.550 -1.282 2.920 1.00 0.00 H new ATOM 245 N ALA A 20 -7.418 0.942 1.872 1.00 0.00 N ATOM 246 CA ALA A 20 -8.834 0.974 1.551 1.00 0.00 C ATOM 247 C ALA A 20 -9.722 0.359 2.597 1.00 0.00 C ATOM 248 O ALA A 20 -9.332 -0.606 3.222 1.00 0.00 O ATOM 249 CB ALA A 20 -9.123 0.347 0.163 1.00 0.00 C ATOM 0 H ALA A 20 -6.839 0.824 1.040 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.085 2.034 1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.193 0.390 -0.040 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.585 0.902 -0.606 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.794 -0.692 0.158 1.00 0.00 H new ATOM 255 N SER A 21 -10.936 0.874 2.809 1.00 0.00 N ATOM 256 CA SER A 21 -11.851 0.335 3.816 1.00 0.00 C ATOM 257 C SER A 21 -12.216 -1.153 3.663 1.00 0.00 C ATOM 258 O SER A 21 -12.748 -1.765 4.581 1.00 0.00 O ATOM 259 CB SER A 21 -13.074 1.302 3.933 1.00 0.00 C ATOM 260 OG SER A 21 -14.309 0.721 4.341 1.00 0.00 O ATOM 0 H SER A 21 -11.309 1.670 2.292 1.00 0.00 H new ATOM 0 HA SER A 21 -11.324 0.308 4.770 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.818 2.091 4.640 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.225 1.779 2.965 1.00 0.00 H new ATOM 0 HG SER A 21 -15.000 1.415 4.381 1.00 0.00 H new ATOM 266 N GLY A 22 -11.843 -1.763 2.514 1.00 0.00 N ATOM 267 CA GLY A 22 -11.889 -3.198 2.250 1.00 0.00 C ATOM 268 C GLY A 22 -10.538 -3.869 2.130 1.00 0.00 C ATOM 269 O GLY A 22 -10.484 -5.042 1.788 1.00 0.00 O ATOM 0 H GLY A 22 -11.488 -1.234 1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.449 -3.682 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.444 -3.365 1.327 1.00 0.00 H new ATOM 273 N THR A 23 -9.421 -3.146 2.353 1.00 0.00 N ATOM 274 CA THR A 23 -8.054 -3.648 2.150 1.00 0.00 C ATOM 275 C THR A 23 -7.198 -3.378 3.398 1.00 0.00 C ATOM 276 O THR A 23 -7.455 -2.449 4.159 1.00 0.00 O ATOM 277 CB THR A 23 -7.298 -3.006 0.964 1.00 0.00 C ATOM 278 OG1 THR A 23 -7.054 -1.641 1.153 1.00 0.00 O ATOM 279 CG2 THR A 23 -8.038 -3.102 -0.376 1.00 0.00 C ATOM 0 H THR A 23 -9.448 -2.182 2.685 1.00 0.00 H new ATOM 0 HA THR A 23 -8.186 -4.710 1.942 1.00 0.00 H new ATOM 0 HB THR A 23 -6.374 -3.583 0.931 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.720 -1.250 0.319 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.441 -2.629 -1.156 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.199 -4.150 -0.628 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.000 -2.596 -0.297 1.00 0.00 H new ATOM 287 N THR A 24 -6.113 -4.137 3.606 1.00 0.00 N ATOM 288 CA THR A 24 -5.238 -4.072 4.784 1.00 0.00 C ATOM 289 C THR A 24 -3.770 -3.920 4.412 1.00 0.00 C ATOM 290 O THR A 24 -3.310 -4.522 3.449 1.00 0.00 O ATOM 291 CB THR A 24 -5.392 -5.325 5.636 1.00 0.00 C ATOM 292 OG1 THR A 24 -6.692 -5.358 6.201 1.00 0.00 O ATOM 293 CG2 THR A 24 -4.394 -5.393 6.805 1.00 0.00 C ATOM 0 H THR A 24 -5.810 -4.840 2.932 1.00 0.00 H new ATOM 0 HA THR A 24 -5.546 -3.189 5.344 1.00 0.00 H new ATOM 0 HB THR A 24 -5.206 -6.167 4.969 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.791 -6.165 6.748 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.558 -6.310 7.371 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.376 -5.385 6.415 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.540 -4.533 7.458 1.00 0.00 H new ATOM 301 N CYS A 25 -2.972 -3.090 5.134 1.00 0.00 N ATOM 302 CA CYS A 25 -1.558 -2.862 4.816 1.00 0.00 C ATOM 303 C CYS A 25 -0.680 -4.027 5.207 1.00 0.00 C ATOM 304 O CYS A 25 -0.682 -4.470 6.353 1.00 0.00 O ATOM 305 CB CYS A 25 -0.965 -1.577 5.478 1.00 0.00 C ATOM 306 SG CYS A 25 0.619 -1.024 4.759 1.00 0.00 S ATOM 0 H CYS A 25 -3.299 -2.568 5.947 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.555 -2.736 3.733 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.692 -0.769 5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.822 -1.764 6.542 1.00 0.00 H new ATOM 311 N GLN A 26 0.100 -4.547 4.253 1.00 0.00 N ATOM 312 CA GLN A 26 0.958 -5.681 4.475 1.00 0.00 C ATOM 313 C GLN A 26 2.201 -5.469 3.644 1.00 0.00 C ATOM 314 O GLN A 26 2.377 -4.458 2.970 1.00 0.00 O ATOM 315 CB GLN A 26 0.287 -7.020 4.067 1.00 0.00 C ATOM 316 CG GLN A 26 -1.162 -7.156 4.593 1.00 0.00 C ATOM 317 CD GLN A 26 -1.745 -8.541 4.322 1.00 0.00 C ATOM 318 OE1 GLN A 26 -1.082 -9.566 4.465 1.00 0.00 O ATOM 319 NE2 GLN A 26 -3.039 -8.591 3.938 1.00 0.00 N ATOM 0 H GLN A 26 0.143 -4.179 3.303 1.00 0.00 H new ATOM 0 HA GLN A 26 1.184 -5.753 5.539 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.282 -7.101 2.980 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.884 -7.849 4.446 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.178 -6.960 5.665 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.790 -6.400 4.122 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.571 -7.728 3.825 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.484 -9.492 3.761 1.00 0.00 H new ATOM 328 N VAL A 27 3.132 -6.422 3.687 1.00 0.00 N ATOM 329 CA VAL A 27 4.405 -6.306 3.017 1.00 0.00 C ATOM 330 C VAL A 27 4.451 -7.250 1.839 1.00 0.00 C ATOM 331 O VAL A 27 4.180 -8.440 1.961 1.00 0.00 O ATOM 332 CB VAL A 27 5.553 -6.534 3.992 1.00 0.00 C ATOM 333 CG1 VAL A 27 6.880 -6.825 3.264 1.00 0.00 C ATOM 334 CG2 VAL A 27 5.673 -5.271 4.866 1.00 0.00 C ATOM 0 H VAL A 27 3.013 -7.299 4.195 1.00 0.00 H new ATOM 0 HA VAL A 27 4.521 -5.293 2.633 1.00 0.00 H new ATOM 0 HB VAL A 27 5.345 -7.411 4.605 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.671 -6.981 3.998 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.771 -7.720 2.652 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.138 -5.979 2.627 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.488 -5.398 5.579 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.877 -4.408 4.232 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.740 -5.112 5.406 1.00 0.00 H new ATOM 344 N LEU A 28 4.797 -6.719 0.651 1.00 0.00 N ATOM 345 CA LEU A 28 5.075 -7.536 -0.514 1.00 0.00 C ATOM 346 C LEU A 28 6.581 -7.635 -0.709 1.00 0.00 C ATOM 347 O LEU A 28 7.124 -8.664 -1.104 1.00 0.00 O ATOM 348 CB LEU A 28 4.314 -6.955 -1.745 1.00 0.00 C ATOM 349 CG LEU A 28 4.880 -7.235 -3.165 1.00 0.00 C ATOM 350 CD1 LEU A 28 5.218 -8.714 -3.417 1.00 0.00 C ATOM 351 CD2 LEU A 28 3.922 -6.727 -4.260 1.00 0.00 C ATOM 0 H LEU A 28 4.887 -5.716 0.487 1.00 0.00 H new ATOM 0 HA LEU A 28 4.712 -8.555 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.293 -7.336 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.255 -5.874 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 28 5.818 -6.682 -3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.607 -8.831 -4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.969 -9.043 -2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.318 -9.318 -3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.347 -6.938 -5.241 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.960 -7.231 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.780 -5.652 -4.149 1.00 0.00 H new ATOM 363 N ASN A 29 7.342 -6.578 -0.380 1.00 0.00 N ATOM 364 CA ASN A 29 8.779 -6.624 -0.526 1.00 0.00 C ATOM 365 C ASN A 29 9.333 -5.574 0.442 1.00 0.00 C ATOM 366 O ASN A 29 8.545 -4.798 0.985 1.00 0.00 O ATOM 367 CB ASN A 29 9.170 -6.519 -2.054 1.00 0.00 C ATOM 368 CG ASN A 29 9.289 -5.122 -2.648 1.00 0.00 C ATOM 369 OD1 ASN A 29 9.858 -4.210 -2.047 1.00 0.00 O ATOM 370 ND2 ASN A 29 8.770 -4.896 -3.869 1.00 0.00 N ATOM 0 H ASN A 29 6.977 -5.697 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 29 9.244 -7.569 -0.244 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.124 -7.028 -2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.427 -7.069 -2.631 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.849 -3.972 -4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.298 -5.649 -4.370 1.00 0.00 H new ATOM 377 N PRO A 30 10.633 -5.480 0.723 1.00 0.00 N ATOM 378 CA PRO A 30 11.172 -4.562 1.728 1.00 0.00 C ATOM 379 C PRO A 30 10.969 -3.092 1.362 1.00 0.00 C ATOM 380 O PRO A 30 11.046 -2.235 2.230 1.00 0.00 O ATOM 381 CB PRO A 30 12.673 -4.927 1.838 1.00 0.00 C ATOM 382 CG PRO A 30 12.918 -6.145 0.926 1.00 0.00 C ATOM 383 CD PRO A 30 11.670 -6.263 0.054 1.00 0.00 C ATOM 0 HA PRO A 30 10.651 -4.672 2.679 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.296 -4.087 1.532 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.937 -5.160 2.870 1.00 0.00 H new ATOM 0 HG2 PRO A 30 13.810 -6.005 0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.073 -7.050 1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 30 11.859 -5.883 -0.950 1.00 0.00 H new ATOM 0 HD3 PRO A 30 11.365 -7.304 -0.051 1.00 0.00 H new ATOM 391 N TYR A 31 10.737 -2.787 0.075 1.00 0.00 N ATOM 392 CA TYR A 31 10.652 -1.464 -0.502 1.00 0.00 C ATOM 393 C TYR A 31 9.217 -1.206 -0.968 1.00 0.00 C ATOM 394 O TYR A 31 8.926 -0.202 -1.617 1.00 0.00 O ATOM 395 CB TYR A 31 11.666 -1.303 -1.693 1.00 0.00 C ATOM 396 CG TYR A 31 13.109 -1.452 -1.240 1.00 0.00 C ATOM 397 CD1 TYR A 31 13.631 -2.707 -0.872 1.00 0.00 C ATOM 398 CD2 TYR A 31 13.968 -0.338 -1.173 1.00 0.00 C ATOM 399 CE1 TYR A 31 14.905 -2.821 -0.296 1.00 0.00 C ATOM 400 CE2 TYR A 31 15.249 -0.451 -0.610 1.00 0.00 C ATOM 401 CZ TYR A 31 15.700 -1.685 -0.139 1.00 0.00 C ATOM 402 OH TYR A 31 16.950 -1.772 0.500 1.00 0.00 O ATOM 0 H TYR A 31 10.597 -3.516 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 31 10.919 -0.728 0.256 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.448 -2.049 -2.458 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.530 -0.325 -2.154 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.041 -3.596 -1.036 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.637 0.615 -1.559 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.270 -3.786 0.025 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.886 0.418 -0.541 1.00 0.00 H new ATOM 0 HH TYR A 31 17.369 -0.886 0.521 1.00 0.00 H new ATOM 412 N TYR A 32 8.260 -2.084 -0.599 1.00 0.00 N ATOM 413 CA TYR A 32 6.905 -2.029 -1.107 1.00 0.00 C ATOM 414 C TYR A 32 5.932 -2.716 -0.152 1.00 0.00 C ATOM 415 O TYR A 32 5.854 -3.942 -0.049 1.00 0.00 O ATOM 416 CB TYR A 32 6.813 -2.653 -2.527 1.00 0.00 C ATOM 417 CG TYR A 32 5.473 -2.450 -3.176 1.00 0.00 C ATOM 418 CD1 TYR A 32 5.092 -1.197 -3.671 1.00 0.00 C ATOM 419 CD2 TYR A 32 4.609 -3.533 -3.356 1.00 0.00 C ATOM 420 CE1 TYR A 32 3.832 -1.011 -4.259 1.00 0.00 C ATOM 421 CE2 TYR A 32 3.366 -3.364 -3.975 1.00 0.00 C ATOM 422 CZ TYR A 32 2.972 -2.100 -4.401 1.00 0.00 C ATOM 423 OH TYR A 32 1.718 -1.959 -5.002 1.00 0.00 O ATOM 0 H TYR A 32 8.422 -2.845 0.061 1.00 0.00 H new ATOM 0 HA TYR A 32 6.623 -0.979 -1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.586 -2.217 -3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.020 -3.721 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.776 -0.364 -3.599 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.905 -4.513 -3.013 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.530 -0.032 -4.599 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.714 -4.213 -4.122 1.00 0.00 H new ATOM 0 HH TYR A 32 1.043 -2.421 -4.462 1.00 0.00 H new ATOM 433 N SER A 33 5.129 -1.905 0.554 1.00 0.00 N ATOM 434 CA SER A 33 4.087 -2.361 1.453 1.00 0.00 C ATOM 435 C SER A 33 2.789 -2.129 0.733 1.00 0.00 C ATOM 436 O SER A 33 2.414 -1.002 0.408 1.00 0.00 O ATOM 437 CB SER A 33 3.987 -1.604 2.804 1.00 0.00 C ATOM 438 OG SER A 33 5.276 -1.398 3.377 1.00 0.00 O ATOM 0 H SER A 33 5.198 -0.888 0.506 1.00 0.00 H new ATOM 0 HA SER A 33 4.314 -3.398 1.701 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.497 -0.643 2.650 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.365 -2.171 3.496 1.00 0.00 H new ATOM 0 HG SER A 33 5.184 -0.918 4.226 1.00 0.00 H new ATOM 444 N GLN A 34 2.082 -3.212 0.441 1.00 0.00 N ATOM 445 CA GLN A 34 0.897 -3.213 -0.361 1.00 0.00 C ATOM 446 C GLN A 34 -0.350 -3.287 0.508 1.00 0.00 C ATOM 447 O GLN A 34 -0.328 -3.758 1.637 1.00 0.00 O ATOM 448 CB GLN A 34 1.003 -4.391 -1.351 1.00 0.00 C ATOM 449 CG GLN A 34 -0.231 -4.580 -2.244 1.00 0.00 C ATOM 450 CD GLN A 34 0.016 -5.628 -3.325 1.00 0.00 C ATOM 451 OE1 GLN A 34 0.057 -6.828 -3.069 1.00 0.00 O ATOM 452 NE2 GLN A 34 0.152 -5.182 -4.589 1.00 0.00 N ATOM 0 H GLN A 34 2.339 -4.141 0.775 1.00 0.00 H new ATOM 0 HA GLN A 34 0.808 -2.283 -0.922 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.876 -4.239 -1.986 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.174 -5.309 -0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.082 -4.880 -1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.493 -3.630 -2.710 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.115 -4.181 -4.783 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.292 -5.845 -5.351 1.00 0.00 H new ATOM 461 N CYS A 35 -1.483 -2.793 -0.001 1.00 0.00 N ATOM 462 CA CYS A 35 -2.778 -2.859 0.645 1.00 0.00 C ATOM 463 C CYS A 35 -3.653 -3.952 0.053 1.00 0.00 C ATOM 464 O CYS A 35 -3.913 -3.947 -1.141 1.00 0.00 O ATOM 465 CB CYS A 35 -3.525 -1.559 0.316 1.00 0.00 C ATOM 466 SG CYS A 35 -3.001 -0.108 1.213 1.00 0.00 S ATOM 0 H CYS A 35 -1.514 -2.322 -0.905 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.608 -3.034 1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.417 -1.361 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.587 -1.715 0.506 1.00 0.00 H new ATOM 471 N LEU A 36 -4.156 -4.897 0.853 1.00 0.00 N ATOM 472 CA LEU A 36 -4.861 -6.062 0.350 1.00 0.00 C ATOM 473 C LEU A 36 -6.290 -6.172 0.885 1.00 0.00 C ATOM 474 O LEU A 36 -7.234 -6.123 0.056 1.00 0.00 O ATOM 475 CB LEU A 36 -4.173 -7.372 0.775 1.00 0.00 C ATOM 476 CG LEU A 36 -2.742 -7.550 0.254 1.00 0.00 C ATOM 477 CD1 LEU A 36 -2.715 -7.301 -1.254 1.00 0.00 C ATOM 478 CD2 LEU A 36 -1.719 -6.671 0.985 1.00 0.00 C ATOM 479 OXT LEU A 36 -6.444 -6.320 2.124 1.00 0.00 O ATOM 0 H LEU A 36 -4.081 -4.868 1.870 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.859 -5.928 -0.732 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.156 -7.419 1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.777 -8.211 0.429 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.442 -8.578 0.459 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.698 -7.427 -1.625 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.374 -8.012 -1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.054 -6.286 -1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.727 -6.845 0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.986 -5.622 0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.716 -6.921 2.046 1.00 0.00 H new TER 491 LEU A 36 HETATM 492 C1 MAN A 101 -9.401 3.942 -0.350 1.00 0.00 C HETATM 493 C2 MAN A 101 -8.423 4.228 -1.450 1.00 0.00 C HETATM 494 C3 MAN A 101 -8.468 5.690 -1.769 1.00 0.00 C HETATM 495 C4 MAN A 101 -9.842 6.070 -2.229 1.00 0.00 C HETATM 496 C5 MAN A 101 -10.884 5.594 -1.212 1.00 0.00 C HETATM 497 C6 MAN A 101 -12.288 5.726 -1.750 1.00 0.00 C HETATM 498 O1 MAN A 101 -9.101 4.698 0.851 1.00 0.00 O HETATM 499 O2 MAN A 101 -8.640 3.440 -2.600 1.00 0.00 O HETATM 500 O3 MAN A 101 -7.425 6.142 -2.631 1.00 0.00 O HETATM 501 O4 MAN A 101 -9.915 7.481 -2.366 1.00 0.00 O HETATM 502 O5 MAN A 101 -10.715 4.226 -0.801 1.00 0.00 O HETATM 503 O6 MAN A 101 -13.272 5.317 -0.798 1.00 0.00 O HETATM 0 HO6 MAN A 101 -12.896 4.624 -0.216 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -9.030 7.834 -2.595 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -6.825 5.395 -2.837 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -8.465 3.976 -3.402 1.00 0.00 H new HETATM 0 H62 MAN A 101 -12.470 6.762 -2.035 1.00 0.00 H new HETATM 0 H61 MAN A 101 -12.387 5.124 -2.654 1.00 0.00 H new HETATM 0 H5 MAN A 101 -10.729 6.243 -0.350 1.00 0.00 H new HETATM 0 H4 MAN A 101 -10.046 5.598 -3.190 1.00 0.00 H new HETATM 0 H3 MAN A 101 -8.261 6.228 -0.844 1.00 0.00 H new HETATM 0 H2 MAN A 101 -7.427 3.957 -1.099 1.00 0.00 H new HETATM 0 H1 MAN A 101 -9.323 2.886 -0.091 1.00 0.00 H new HETATM 515 C1 MAN A 102 -7.280 1.233 -6.247 1.00 0.00 C HETATM 516 C2 MAN A 102 -8.295 1.828 -5.287 1.00 0.00 C HETATM 517 C3 MAN A 102 -9.025 0.716 -4.546 1.00 0.00 C HETATM 518 C4 MAN A 102 -9.579 -0.324 -5.485 1.00 0.00 C HETATM 519 C5 MAN A 102 -8.548 -0.781 -6.511 1.00 0.00 C HETATM 520 C6 MAN A 102 -9.203 -1.678 -7.546 1.00 0.00 C HETATM 521 O1 MAN A 102 -6.273 0.494 -5.526 1.00 0.00 O HETATM 522 O2 MAN A 102 -9.201 2.739 -5.891 1.00 0.00 O HETATM 523 O3 MAN A 102 -10.018 1.178 -3.627 1.00 0.00 O HETATM 524 O4 MAN A 102 -10.083 -1.450 -4.762 1.00 0.00 O HETATM 525 O5 MAN A 102 -7.948 0.354 -7.161 1.00 0.00 O HETATM 526 O6 MAN A 102 -8.264 -2.322 -8.406 1.00 0.00 O HETATM 0 HO6 MAN A 102 -8.743 -2.886 -9.049 1.00 0.00 H new HETATM 0 HO4 MAN A 102 -10.916 -1.758 -5.176 1.00 0.00 H new HETATM 0 HO3 MAN A 102 -9.699 1.990 -3.181 1.00 0.00 H new HETATM 0 HO2 MAN A 102 -10.077 2.665 -5.458 1.00 0.00 H new HETATM 0 H62 MAN A 102 -9.798 -2.436 -7.036 1.00 0.00 H new HETATM 0 H61 MAN A 102 -9.891 -1.085 -8.149 1.00 0.00 H new HETATM 0 H5 MAN A 102 -7.770 -1.341 -5.992 1.00 0.00 H new HETATM 0 H4 MAN A 102 -10.400 0.147 -6.026 1.00 0.00 H new HETATM 0 H3 MAN A 102 -8.260 0.239 -3.933 1.00 0.00 H new HETATM 0 H2 MAN A 102 -7.733 2.429 -4.572 1.00 0.00 H new HETATM 0 H1 MAN A 102 -6.798 2.044 -6.793 1.00 0.00 H new HETATM 538 C1 MAN A 103 5.512 10.047 -1.978 1.00 0.00 C HETATM 539 C2 MAN A 103 6.865 9.389 -2.162 1.00 0.00 C HETATM 540 C3 MAN A 103 7.852 10.432 -2.619 1.00 0.00 C HETATM 541 C4 MAN A 103 7.356 11.059 -3.901 1.00 0.00 C HETATM 542 C5 MAN A 103 5.963 11.648 -3.699 1.00 0.00 C HETATM 543 C6 MAN A 103 5.380 12.183 -4.994 1.00 0.00 C HETATM 544 O1 MAN A 103 5.525 11.016 -0.907 1.00 0.00 O HETATM 545 O2 MAN A 103 6.788 8.258 -3.033 1.00 0.00 O HETATM 546 O3 MAN A 103 9.171 9.888 -2.750 1.00 0.00 O HETATM 547 O4 MAN A 103 8.273 12.045 -4.357 1.00 0.00 O HETATM 548 O5 MAN A 103 5.078 10.628 -3.210 1.00 0.00 O HETATM 549 O6 MAN A 103 4.123 12.842 -4.807 1.00 0.00 O HETATM 0 HO6 MAN A 103 3.793 13.168 -5.670 1.00 0.00 H new HETATM 0 HO4 MAN A 103 9.174 11.825 -4.041 1.00 0.00 H new HETATM 0 HO3 MAN A 103 9.177 8.964 -2.425 1.00 0.00 H new HETATM 0 HO2 MAN A 103 7.421 7.572 -2.735 1.00 0.00 H new HETATM 0 H62 MAN A 103 6.087 12.880 -5.444 1.00 0.00 H new HETATM 0 H61 MAN A 103 5.252 11.360 -5.697 1.00 0.00 H new HETATM 0 H5 MAN A 103 6.059 12.468 -2.987 1.00 0.00 H new HETATM 0 H4 MAN A 103 7.286 10.287 -4.668 1.00 0.00 H new HETATM 0 H3 MAN A 103 7.927 11.213 -1.862 1.00 0.00 H new HETATM 0 H2 MAN A 103 7.215 8.986 -1.212 1.00 0.00 H new HETATM 0 H1 MAN A 103 4.796 9.277 -1.689 1.00 0.00 H new