USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=17 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 30:sc= 0.864 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.144 K(o=0.72,f=-2.1!) USER MOD Set 2.1: A 2 GLN : amide:sc= 0.742 K(o=0.55,f=-5.8!) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= -0.193 USER MOD Single : A 1 THR N :NH3+ -129:sc= 0.106 (180deg=-0.0713) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.0686 F(o=-1.1,f=-0.069) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0138 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0298 USER MOD Single : A 23 THR OG1 : rot -49:sc= -0.387! USER MOD Single : A 24 THR OG1 : rot 11:sc= 1.22 USER MOD Single : A 26 GLN : amide:sc= -0.523 K(o=-0.52,f=-1.6) USER MOD Single : A 29 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.13) 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 O2 : rot 146:sc= 0.113 USER MOD Single : A 101 MAN O3 : rot 147:sc= 0.15 USER MOD Single : A 101 MAN O4 : rot 160:sc= 0.00463 USER MOD Single : A 101 MAN O6 : rot 32:sc= 0.0363 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.649 6.878 -2.261 1.00 0.00 N ATOM 2 CA THR A 1 -7.468 6.207 -2.777 1.00 0.00 C ATOM 3 C THR A 1 -6.238 6.697 -2.033 1.00 0.00 C ATOM 4 O THR A 1 -6.239 7.792 -1.505 1.00 0.00 O ATOM 5 CB THR A 1 -7.311 6.462 -4.302 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.520 7.900 -4.580 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.334 5.600 -5.050 1.00 0.00 C ATOM 0 H1 THR A 1 -9.373 6.171 -2.022 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.397 7.418 -1.408 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.023 7.526 -2.983 1.00 0.00 H new ATOM 0 HA THR A 1 -7.579 5.134 -2.623 1.00 0.00 H new ATOM 0 HB THR A 1 -6.310 6.192 -4.638 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.236 5.768 -6.123 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.154 4.548 -4.830 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.340 5.870 -4.731 1.00 0.00 H new ATOM 16 N GLN A 2 -5.218 5.886 -1.951 1.00 0.00 N ATOM 17 CA GLN A 2 -4.012 6.279 -1.273 1.00 0.00 C ATOM 18 C GLN A 2 -3.077 6.984 -2.252 1.00 0.00 C ATOM 19 O GLN A 2 -3.022 6.636 -3.437 1.00 0.00 O ATOM 20 CB GLN A 2 -3.332 5.074 -0.613 1.00 0.00 C ATOM 21 CG GLN A 2 -2.093 5.428 0.200 1.00 0.00 C ATOM 22 CD GLN A 2 -2.384 6.436 1.293 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.308 7.655 1.069 1.00 0.00 O ATOM 24 NE2 GLN A 2 -2.684 5.965 2.459 1.00 0.00 N ATOM 0 H GLN A 2 -5.198 4.946 -2.347 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.266 6.977 -0.476 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.051 4.576 0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.054 4.358 -1.387 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.684 4.521 0.646 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.328 5.829 -0.465 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.737 4.957 2.604 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.868 6.602 3.234 1.00 0.00 H new ATOM 33 N SER A 3 -2.367 7.954 -1.759 1.00 0.00 N ATOM 34 CA SER A 3 -1.495 8.764 -2.557 1.00 0.00 C ATOM 35 C SER A 3 -0.113 8.101 -2.716 1.00 0.00 C ATOM 36 O SER A 3 0.213 7.123 -2.024 1.00 0.00 O ATOM 37 CB SER A 3 -1.373 10.115 -1.875 1.00 0.00 C ATOM 38 OG SER A 3 -2.669 10.602 -1.553 1.00 0.00 O ATOM 0 H SER A 3 -2.378 8.210 -0.772 1.00 0.00 H new ATOM 0 HA SER A 3 -1.905 8.881 -3.560 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.772 10.025 -0.970 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.860 10.820 -2.530 1.00 0.00 H new ATOM 0 HG SER A 3 -2.591 11.473 -1.111 1.00 0.00 H new ATOM 44 N HIS A 4 0.680 8.629 -3.626 1.00 0.00 N ATOM 45 CA HIS A 4 2.015 8.131 -3.900 1.00 0.00 C ATOM 46 C HIS A 4 2.882 8.357 -2.654 1.00 0.00 C ATOM 47 O HIS A 4 2.882 9.459 -2.089 1.00 0.00 O ATOM 48 CB HIS A 4 2.574 8.874 -5.129 1.00 0.00 C ATOM 49 CG HIS A 4 3.801 8.278 -5.774 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.175 6.996 -5.962 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 4.751 9.034 -6.407 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 5.330 7.008 -6.702 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 5.651 8.252 -6.953 1.00 0.00 N flip ATOM 0 H HIS A 4 0.413 9.426 -4.204 1.00 0.00 H new ATOM 0 HA HIS A 4 2.007 7.064 -4.123 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.787 8.931 -5.881 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.807 9.897 -4.833 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.758 10.113 -6.450 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.882 6.137 -7.024 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.465 8.561 -7.484 1.00 0.00 H new ATOM 62 N TYR A 5 3.558 7.293 -2.211 1.00 0.00 N ATOM 63 CA TYR A 5 4.391 7.264 -0.982 1.00 0.00 C ATOM 64 C TYR A 5 3.534 7.164 0.281 1.00 0.00 C ATOM 65 O TYR A 5 4.023 7.322 1.405 1.00 0.00 O ATOM 66 CB TYR A 5 5.410 8.426 -0.884 1.00 0.00 C ATOM 67 CG TYR A 5 6.473 8.414 -1.961 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.597 7.612 -1.842 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.352 9.199 -3.096 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.567 7.594 -2.820 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.318 9.186 -4.076 1.00 0.00 C ATOM 72 CZ TYR A 5 8.420 8.381 -3.935 1.00 0.00 C ATOM 73 OH TYR A 5 9.380 8.356 -4.922 1.00 0.00 O ATOM 0 H TYR A 5 3.548 6.399 -2.703 1.00 0.00 H new ATOM 0 HA TYR A 5 4.988 6.356 -1.061 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.871 9.372 -0.933 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.896 8.386 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.715 6.990 -0.967 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.485 9.832 -3.214 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.438 6.965 -2.710 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.209 9.807 -4.953 1.00 0.00 H new ATOM 0 HH TYR A 5 9.124 8.969 -5.642 1.00 0.00 H new ATOM 83 N GLY A 6 2.267 6.874 0.092 1.00 0.00 N ATOM 84 CA GLY A 6 1.392 6.654 1.202 1.00 0.00 C ATOM 85 C GLY A 6 1.267 5.180 1.476 1.00 0.00 C ATOM 86 O GLY A 6 1.515 4.362 0.569 1.00 0.00 O ATOM 0 H GLY A 6 1.827 6.787 -0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.776 7.165 2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.410 7.077 0.991 1.00 0.00 H new ATOM 90 N GLN A 7 0.914 4.820 2.692 1.00 0.00 N ATOM 91 CA GLN A 7 0.752 3.426 3.048 1.00 0.00 C ATOM 92 C GLN A 7 -0.592 2.948 2.533 1.00 0.00 C ATOM 93 O GLN A 7 -1.633 3.359 3.036 1.00 0.00 O ATOM 94 CB GLN A 7 0.849 3.233 4.568 1.00 0.00 C ATOM 95 CG GLN A 7 0.873 1.775 5.023 1.00 0.00 C ATOM 96 CD GLN A 7 1.024 1.630 6.533 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.614 2.476 7.200 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.531 0.556 7.072 1.00 0.00 N ATOM 0 H GLN A 7 0.733 5.475 3.452 1.00 0.00 H new ATOM 0 HA GLN A 7 1.551 2.840 2.594 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.752 3.727 4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.003 3.733 5.039 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.047 1.285 4.706 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.696 1.258 4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.046 -0.129 6.492 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.629 0.398 8.075 1.00 0.00 H new ATOM 107 N CYS A 8 -0.555 2.120 1.517 1.00 0.00 N ATOM 108 CA CYS A 8 -1.759 1.608 0.889 1.00 0.00 C ATOM 109 C CYS A 8 -2.474 0.633 1.782 1.00 0.00 C ATOM 110 O CYS A 8 -3.579 0.878 2.209 1.00 0.00 O ATOM 111 CB CYS A 8 -1.430 0.974 -0.461 1.00 0.00 C ATOM 112 SG CYS A 8 0.071 -0.070 -0.449 1.00 0.00 S ATOM 0 H CYS A 8 0.310 1.779 1.098 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.432 2.449 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.278 0.369 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.304 1.765 -1.201 1.00 0.00 H new ATOM 117 N GLY A 9 -1.847 -0.457 2.089 1.00 0.00 N ATOM 118 CA GLY A 9 -2.506 -1.396 2.910 1.00 0.00 C ATOM 119 C GLY A 9 -1.761 -2.657 3.069 1.00 0.00 C ATOM 120 O GLY A 9 -1.827 -3.533 2.217 1.00 0.00 O ATOM 0 H GLY A 9 -0.905 -0.707 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.673 -0.955 3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.487 -1.613 2.487 1.00 0.00 H new ATOM 124 N GLY A 10 -1.014 -2.736 4.124 1.00 0.00 N ATOM 125 CA GLY A 10 -0.361 -3.955 4.469 1.00 0.00 C ATOM 126 C GLY A 10 -1.180 -4.640 5.524 1.00 0.00 C ATOM 127 O GLY A 10 -2.346 -4.255 5.738 1.00 0.00 O ATOM 0 H GLY A 10 -0.841 -1.962 4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.259 -4.594 3.592 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.645 -3.757 4.837 1.00 0.00 H new ATOM 131 N ILE A 11 -0.611 -5.606 6.197 1.00 0.00 N ATOM 132 CA ILE A 11 -1.324 -6.318 7.248 1.00 0.00 C ATOM 133 C ILE A 11 -1.745 -5.342 8.354 1.00 0.00 C ATOM 134 O ILE A 11 -0.921 -4.601 8.881 1.00 0.00 O ATOM 135 CB ILE A 11 -0.450 -7.454 7.859 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.042 -8.454 6.767 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.205 -8.171 8.984 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.904 -9.537 7.243 1.00 0.00 C ATOM 0 H ILE A 11 0.345 -5.925 6.042 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.210 -6.770 6.802 1.00 0.00 H new ATOM 0 HB ILE A 11 0.451 -7.008 8.281 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.940 -8.922 6.364 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.428 -7.910 5.948 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.578 -8.961 9.397 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.453 -7.456 9.769 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.122 -8.607 8.587 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.143 -10.202 6.413 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.820 -9.081 7.618 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.430 -10.109 8.041 1.00 0.00 H new ATOM 150 N GLY A 12 -3.029 -5.290 8.631 1.00 0.00 N ATOM 151 CA GLY A 12 -3.519 -4.461 9.712 1.00 0.00 C ATOM 152 C GLY A 12 -3.980 -3.086 9.270 1.00 0.00 C ATOM 153 O GLY A 12 -4.537 -2.333 10.066 1.00 0.00 O ATOM 0 H GLY A 12 -3.749 -5.808 8.127 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.348 -4.972 10.202 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.731 -4.348 10.456 1.00 0.00 H new ATOM 157 N TYR A 13 -3.771 -2.747 8.023 1.00 0.00 N ATOM 158 CA TYR A 13 -4.183 -1.442 7.544 1.00 0.00 C ATOM 159 C TYR A 13 -5.500 -1.608 6.795 1.00 0.00 C ATOM 160 O TYR A 13 -5.605 -2.463 5.926 1.00 0.00 O ATOM 161 CB TYR A 13 -3.097 -0.842 6.636 1.00 0.00 C ATOM 162 CG TYR A 13 -3.308 0.621 6.285 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.670 1.621 7.008 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.143 1.003 5.249 1.00 0.00 C ATOM 165 CE1 TYR A 13 -2.863 2.954 6.707 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.337 2.332 4.940 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.697 3.302 5.671 1.00 0.00 C ATOM 168 OH TYR A 13 -3.914 4.631 5.381 1.00 0.00 O ATOM 0 H TYR A 13 -3.325 -3.343 7.326 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.323 -0.755 8.379 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.130 -0.949 7.128 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.051 -1.421 5.714 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.011 1.351 7.820 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.652 0.245 4.672 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.362 3.719 7.282 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.990 2.609 4.126 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.120 5.152 5.621 1.00 0.00 H new ATOM 178 N SER A 14 -6.488 -0.811 7.119 1.00 0.00 N ATOM 179 CA SER A 14 -7.803 -0.985 6.536 1.00 0.00 C ATOM 180 C SER A 14 -8.403 0.317 5.982 1.00 0.00 C ATOM 181 O SER A 14 -9.606 0.382 5.688 1.00 0.00 O ATOM 182 CB SER A 14 -8.706 -1.627 7.586 1.00 0.00 C ATOM 183 OG SER A 14 -8.515 -1.006 8.860 1.00 0.00 O ATOM 0 H SER A 14 -6.412 -0.038 7.780 1.00 0.00 H new ATOM 0 HA SER A 14 -7.714 -1.636 5.667 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.749 -1.534 7.283 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.489 -2.693 7.658 1.00 0.00 H new ATOM 0 HG SER A 14 -9.102 -1.428 9.521 1.00 0.00 H new ATOM 189 N GLY A 15 -7.568 1.326 5.826 1.00 0.00 N ATOM 190 CA GLY A 15 -8.010 2.599 5.285 1.00 0.00 C ATOM 191 C GLY A 15 -7.980 2.612 3.763 1.00 0.00 C ATOM 192 O GLY A 15 -8.472 1.663 3.127 1.00 0.00 O ATOM 0 H GLY A 15 -6.577 1.290 6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.023 2.808 5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.373 3.396 5.667 1.00 0.00 H new ATOM 196 N PRO A 16 -7.430 3.674 3.138 1.00 0.00 N ATOM 197 CA PRO A 16 -7.314 3.754 1.684 1.00 0.00 C ATOM 198 C PRO A 16 -6.293 2.753 1.128 1.00 0.00 C ATOM 199 O PRO A 16 -5.107 3.048 1.018 1.00 0.00 O ATOM 200 CB PRO A 16 -6.878 5.200 1.419 1.00 0.00 C ATOM 201 CG PRO A 16 -6.217 5.635 2.685 1.00 0.00 C ATOM 202 CD PRO A 16 -6.902 4.885 3.797 1.00 0.00 C ATOM 0 HA PRO A 16 -8.251 3.500 1.189 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.192 5.258 0.574 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.732 5.834 1.180 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.150 5.411 2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.314 6.712 2.824 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.206 4.633 4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.701 5.476 4.245 1.00 0.00 H new ATOM 210 N THR A 17 -6.769 1.567 0.820 1.00 0.00 N ATOM 211 CA THR A 17 -5.932 0.494 0.370 1.00 0.00 C ATOM 212 C THR A 17 -5.676 0.522 -1.139 1.00 0.00 C ATOM 213 O THR A 17 -4.684 -0.040 -1.620 1.00 0.00 O ATOM 214 CB THR A 17 -6.508 -0.870 0.838 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.919 -0.950 0.531 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.332 -1.045 2.342 1.00 0.00 C ATOM 0 H THR A 17 -7.758 1.325 0.878 1.00 0.00 H new ATOM 0 HA THR A 17 -4.954 0.632 0.830 1.00 0.00 H new ATOM 0 HB THR A 17 -5.965 -1.656 0.313 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.270 -1.815 0.829 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.743 -2.007 2.647 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.271 -1.008 2.591 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.856 -0.245 2.865 1.00 0.00 H new ATOM 224 N VAL A 18 -6.531 1.192 -1.877 1.00 0.00 N ATOM 225 CA VAL A 18 -6.373 1.286 -3.313 1.00 0.00 C ATOM 226 C VAL A 18 -5.561 2.524 -3.637 1.00 0.00 C ATOM 227 O VAL A 18 -5.924 3.628 -3.246 1.00 0.00 O ATOM 228 CB VAL A 18 -7.740 1.339 -4.054 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.547 1.425 -5.566 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.588 0.126 -3.696 1.00 0.00 C ATOM 0 H VAL A 18 -7.346 1.682 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.857 0.389 -3.657 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.261 2.240 -3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.520 1.461 -6.056 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.985 2.326 -5.810 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.998 0.550 -5.913 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.541 0.180 -4.223 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.063 -0.784 -3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.769 0.113 -2.621 1.00 0.00 H new ATOM 240 N CYS A 19 -4.468 2.338 -4.316 1.00 0.00 N ATOM 241 CA CYS A 19 -3.585 3.429 -4.677 1.00 0.00 C ATOM 242 C CYS A 19 -4.162 4.275 -5.799 1.00 0.00 C ATOM 243 O CYS A 19 -5.048 3.826 -6.540 1.00 0.00 O ATOM 244 CB CYS A 19 -2.234 2.874 -5.082 1.00 0.00 C ATOM 245 SG CYS A 19 -1.405 1.965 -3.752 1.00 0.00 S ATOM 0 H CYS A 19 -4.154 1.424 -4.641 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.473 4.075 -3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.363 2.213 -5.939 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.594 3.695 -5.406 1.00 0.00 H new ATOM 250 N ALA A 20 -3.695 5.508 -5.892 1.00 0.00 N ATOM 251 CA ALA A 20 -4.102 6.408 -6.946 1.00 0.00 C ATOM 252 C ALA A 20 -3.645 5.876 -8.298 1.00 0.00 C ATOM 253 O ALA A 20 -2.660 5.118 -8.378 1.00 0.00 O ATOM 254 CB ALA A 20 -3.547 7.806 -6.702 1.00 0.00 C ATOM 0 H ALA A 20 -3.024 5.909 -5.237 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.190 6.471 -6.948 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.865 8.469 -7.507 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.921 8.185 -5.751 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.458 7.765 -6.674 1.00 0.00 H new ATOM 260 N SER A 21 -4.365 6.257 -9.329 1.00 0.00 N ATOM 261 CA SER A 21 -4.113 5.837 -10.685 1.00 0.00 C ATOM 262 C SER A 21 -2.641 6.027 -11.073 1.00 0.00 C ATOM 263 O SER A 21 -2.097 7.142 -11.001 1.00 0.00 O ATOM 264 CB SER A 21 -5.004 6.661 -11.591 1.00 0.00 C ATOM 265 OG SER A 21 -6.344 6.640 -11.104 1.00 0.00 O ATOM 0 H SER A 21 -5.164 6.885 -9.243 1.00 0.00 H new ATOM 0 HA SER A 21 -4.331 4.774 -10.784 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.641 7.688 -11.637 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.971 6.265 -12.606 1.00 0.00 H new ATOM 0 HG SER A 21 -6.915 7.176 -11.693 1.00 0.00 H new ATOM 271 N GLY A 22 -2.003 4.936 -11.416 1.00 0.00 N ATOM 272 CA GLY A 22 -0.635 4.977 -11.834 1.00 0.00 C ATOM 273 C GLY A 22 0.302 4.406 -10.801 1.00 0.00 C ATOM 274 O GLY A 22 1.467 4.129 -11.099 1.00 0.00 O ATOM 0 H GLY A 22 -2.418 4.004 -11.412 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.526 4.421 -12.765 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.354 6.009 -12.044 1.00 0.00 H new ATOM 278 N THR A 23 -0.173 4.227 -9.594 1.00 0.00 N ATOM 279 CA THR A 23 0.669 3.717 -8.537 1.00 0.00 C ATOM 280 C THR A 23 0.207 2.333 -8.091 1.00 0.00 C ATOM 281 O THR A 23 -0.998 2.028 -8.140 1.00 0.00 O ATOM 282 CB THR A 23 0.744 4.700 -7.328 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.558 4.949 -6.782 1.00 0.00 O ATOM 284 CG2 THR A 23 1.352 6.026 -7.757 1.00 0.00 C ATOM 0 H THR A 23 -1.135 4.426 -9.318 1.00 0.00 H new ATOM 0 HA THR A 23 1.677 3.625 -8.941 1.00 0.00 H new ATOM 0 HB THR A 23 1.370 4.233 -6.568 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.179 5.172 -7.506 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.397 6.700 -6.901 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.359 5.858 -8.139 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.737 6.472 -8.538 1.00 0.00 H new ATOM 292 N THR A 24 1.141 1.490 -7.703 1.00 0.00 N ATOM 293 CA THR A 24 0.818 0.155 -7.254 1.00 0.00 C ATOM 294 C THR A 24 1.099 0.021 -5.764 1.00 0.00 C ATOM 295 O THR A 24 1.959 0.725 -5.233 1.00 0.00 O ATOM 296 CB THR A 24 1.608 -0.925 -8.059 1.00 0.00 C ATOM 297 OG1 THR A 24 3.034 -0.655 -8.045 1.00 0.00 O ATOM 298 CG2 THR A 24 1.121 -0.995 -9.502 1.00 0.00 C ATOM 0 H THR A 24 2.137 1.710 -7.690 1.00 0.00 H new ATOM 0 HA THR A 24 -0.244 -0.013 -7.431 1.00 0.00 H new ATOM 0 HB THR A 24 1.427 -1.884 -7.573 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.226 0.054 -7.396 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.687 -1.755 -10.041 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.062 -1.253 -9.517 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.265 -0.027 -9.982 1.00 0.00 H new ATOM 306 N CYS A 25 0.367 -0.834 -5.088 1.00 0.00 N ATOM 307 CA CYS A 25 0.606 -1.056 -3.678 1.00 0.00 C ATOM 308 C CYS A 25 1.777 -2.020 -3.552 1.00 0.00 C ATOM 309 O CYS A 25 1.642 -3.221 -3.808 1.00 0.00 O ATOM 310 CB CYS A 25 -0.665 -1.607 -2.983 1.00 0.00 C ATOM 311 SG CYS A 25 -0.526 -1.868 -1.174 1.00 0.00 S ATOM 0 H CYS A 25 -0.394 -1.384 -5.486 1.00 0.00 H new ATOM 0 HA CYS A 25 0.849 -0.117 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.488 -0.918 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.931 -2.555 -3.450 1.00 0.00 H new ATOM 316 N GLN A 26 2.942 -1.487 -3.259 1.00 0.00 N ATOM 317 CA GLN A 26 4.124 -2.295 -3.170 1.00 0.00 C ATOM 318 C GLN A 26 4.385 -2.699 -1.749 1.00 0.00 C ATOM 319 O GLN A 26 4.431 -1.856 -0.834 1.00 0.00 O ATOM 320 CB GLN A 26 5.343 -1.596 -3.780 1.00 0.00 C ATOM 321 CG GLN A 26 5.157 -1.228 -5.243 1.00 0.00 C ATOM 322 CD GLN A 26 6.441 -0.797 -5.923 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.538 -1.252 -5.578 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.331 0.074 -6.881 1.00 0.00 N ATOM 0 H GLN A 26 3.090 -0.494 -3.079 1.00 0.00 H new ATOM 0 HA GLN A 26 3.949 -3.197 -3.756 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.558 -0.692 -3.210 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.212 -2.247 -3.684 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.742 -2.084 -5.775 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.427 -0.422 -5.317 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.412 0.431 -7.143 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.164 0.401 -7.371 1.00 0.00 H new ATOM 333 N VAL A 27 4.547 -3.974 -1.556 1.00 0.00 N ATOM 334 CA VAL A 27 4.776 -4.531 -0.258 1.00 0.00 C ATOM 335 C VAL A 27 6.250 -4.410 0.088 1.00 0.00 C ATOM 336 O VAL A 27 7.090 -5.161 -0.427 1.00 0.00 O ATOM 337 CB VAL A 27 4.335 -6.024 -0.205 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.494 -6.605 1.194 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.900 -6.174 -0.689 1.00 0.00 C ATOM 0 H VAL A 27 4.523 -4.665 -2.306 1.00 0.00 H new ATOM 0 HA VAL A 27 4.181 -3.979 0.470 1.00 0.00 H new ATOM 0 HB VAL A 27 4.989 -6.587 -0.871 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.177 -7.648 1.193 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.539 -6.544 1.497 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.880 -6.040 1.895 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.609 -7.224 -0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.238 -5.587 -0.052 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.824 -5.819 -1.717 1.00 0.00 H new ATOM 349 N LEU A 28 6.575 -3.416 0.880 1.00 0.00 N ATOM 350 CA LEU A 28 7.943 -3.214 1.315 1.00 0.00 C ATOM 351 C LEU A 28 8.187 -4.089 2.522 1.00 0.00 C ATOM 352 O LEU A 28 9.203 -4.775 2.632 1.00 0.00 O ATOM 353 CB LEU A 28 8.192 -1.742 1.700 1.00 0.00 C ATOM 354 CG LEU A 28 7.871 -0.671 0.645 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.215 0.700 1.178 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.622 -0.920 -0.639 1.00 0.00 C ATOM 0 H LEU A 28 5.911 -2.730 1.239 1.00 0.00 H new ATOM 0 HA LEU A 28 8.619 -3.471 0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.605 -1.523 2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.241 -1.639 1.976 1.00 0.00 H new ATOM 0 HG LEU A 28 6.804 -0.723 0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.984 1.452 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.632 0.897 2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.277 0.741 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.372 -0.145 -1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.694 -0.901 -0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.344 -1.894 -1.040 1.00 0.00 H new ATOM 368 N ASN A 29 7.223 -4.077 3.406 1.00 0.00 N ATOM 369 CA ASN A 29 7.251 -4.822 4.638 1.00 0.00 C ATOM 370 C ASN A 29 5.879 -5.478 4.758 1.00 0.00 C ATOM 371 O ASN A 29 4.964 -5.066 4.046 1.00 0.00 O ATOM 372 CB ASN A 29 7.481 -3.865 5.837 1.00 0.00 C ATOM 373 CG ASN A 29 8.764 -3.037 5.755 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.771 -3.472 5.216 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.734 -1.849 6.287 1.00 0.00 N ATOM 0 H ASN A 29 6.370 -3.531 3.284 1.00 0.00 H new ATOM 0 HA ASN A 29 8.056 -5.557 4.642 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.631 -3.187 5.912 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.502 -4.453 6.755 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.564 -1.257 6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.880 -1.510 6.731 1.00 0.00 H new ATOM 382 N PRO A 30 5.694 -6.497 5.615 1.00 0.00 N ATOM 383 CA PRO A 30 4.392 -7.173 5.755 1.00 0.00 C ATOM 384 C PRO A 30 3.260 -6.213 6.158 1.00 0.00 C ATOM 385 O PRO A 30 2.148 -6.281 5.622 1.00 0.00 O ATOM 386 CB PRO A 30 4.640 -8.213 6.855 1.00 0.00 C ATOM 387 CG PRO A 30 6.112 -8.433 6.830 1.00 0.00 C ATOM 388 CD PRO A 30 6.715 -7.105 6.489 1.00 0.00 C ATOM 0 HA PRO A 30 4.062 -7.606 4.811 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.309 -7.849 7.828 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.097 -9.137 6.658 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.471 -8.790 7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.383 -9.187 6.091 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.896 -6.503 7.379 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.672 -7.214 5.978 1.00 0.00 H new ATOM 396 N TYR A 31 3.536 -5.308 7.074 1.00 0.00 N ATOM 397 CA TYR A 31 2.510 -4.382 7.519 1.00 0.00 C ATOM 398 C TYR A 31 2.612 -3.063 6.756 1.00 0.00 C ATOM 399 O TYR A 31 1.611 -2.363 6.565 1.00 0.00 O ATOM 400 CB TYR A 31 2.621 -4.121 9.039 1.00 0.00 C ATOM 401 CG TYR A 31 2.422 -5.344 9.932 1.00 0.00 C ATOM 402 CD1 TYR A 31 1.305 -5.452 10.743 1.00 0.00 C ATOM 403 CD2 TYR A 31 3.346 -6.384 9.963 1.00 0.00 C ATOM 404 CE1 TYR A 31 1.108 -6.550 11.551 1.00 0.00 C ATOM 405 CE2 TYR A 31 3.156 -7.487 10.769 1.00 0.00 C ATOM 406 CZ TYR A 31 2.037 -7.564 11.560 1.00 0.00 C ATOM 407 OH TYR A 31 1.842 -8.666 12.367 1.00 0.00 O ATOM 0 H TYR A 31 4.446 -5.192 7.520 1.00 0.00 H new ATOM 0 HA TYR A 31 1.540 -4.835 7.316 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.604 -3.697 9.246 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.884 -3.367 9.315 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.573 -4.658 10.742 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.229 -6.326 9.344 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.228 -6.614 12.174 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.883 -8.285 10.778 1.00 0.00 H new ATOM 0 HH TYR A 31 2.589 -9.290 12.255 1.00 0.00 H new ATOM 417 N TYR A 32 3.799 -2.742 6.269 1.00 0.00 N ATOM 418 CA TYR A 32 3.962 -1.508 5.536 1.00 0.00 C ATOM 419 C TYR A 32 4.023 -1.765 4.036 1.00 0.00 C ATOM 420 O TYR A 32 4.973 -2.359 3.515 1.00 0.00 O ATOM 421 CB TYR A 32 5.202 -0.720 6.008 1.00 0.00 C ATOM 422 CG TYR A 32 5.304 0.679 5.407 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.625 1.744 5.980 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.068 0.929 4.274 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.698 3.016 5.444 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.148 2.202 3.731 1.00 0.00 C ATOM 427 CZ TYR A 32 5.459 3.241 4.322 1.00 0.00 C ATOM 428 OH TYR A 32 5.529 4.510 3.782 1.00 0.00 O ATOM 0 H TYR A 32 4.643 -3.307 6.367 1.00 0.00 H new ATOM 0 HA TYR A 32 3.086 -0.893 5.742 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.178 -0.638 7.095 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.099 -1.283 5.751 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.027 1.576 6.863 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.609 0.118 3.808 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.159 3.830 5.905 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.747 2.380 2.850 1.00 0.00 H new ATOM 0 HH TYR A 32 5.423 5.175 4.494 1.00 0.00 H new ATOM 438 N SER A 33 3.045 -1.294 3.357 1.00 0.00 N ATOM 439 CA SER A 33 2.988 -1.365 1.935 1.00 0.00 C ATOM 440 C SER A 33 2.800 0.062 1.451 1.00 0.00 C ATOM 441 O SER A 33 2.046 0.812 2.071 1.00 0.00 O ATOM 442 CB SER A 33 1.827 -2.272 1.523 1.00 0.00 C ATOM 443 OG SER A 33 1.960 -3.564 2.117 1.00 0.00 O ATOM 0 H SER A 33 2.238 -0.835 3.780 1.00 0.00 H new ATOM 0 HA SER A 33 3.891 -1.790 1.496 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.882 -1.822 1.827 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.800 -2.366 0.437 1.00 0.00 H new ATOM 0 HG SER A 33 1.208 -4.129 1.843 1.00 0.00 H new ATOM 449 N GLN A 34 3.473 0.448 0.404 1.00 0.00 N ATOM 450 CA GLN A 34 3.464 1.830 -0.022 1.00 0.00 C ATOM 451 C GLN A 34 3.017 1.948 -1.475 1.00 0.00 C ATOM 452 O GLN A 34 3.358 1.100 -2.300 1.00 0.00 O ATOM 453 CB GLN A 34 4.867 2.420 0.168 1.00 0.00 C ATOM 454 CG GLN A 34 4.978 3.902 -0.127 1.00 0.00 C ATOM 455 CD GLN A 34 6.378 4.439 0.095 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.195 4.453 -0.806 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.666 4.875 1.280 1.00 0.00 N ATOM 0 H GLN A 34 4.038 -0.173 -0.176 1.00 0.00 H new ATOM 0 HA GLN A 34 2.752 2.390 0.584 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.184 2.244 1.196 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.562 1.882 -0.477 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.682 4.086 -1.160 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.279 4.448 0.507 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.961 4.852 2.017 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.597 5.242 1.476 1.00 0.00 H new ATOM 466 N CYS A 35 2.225 2.965 -1.767 1.00 0.00 N ATOM 467 CA CYS A 35 1.791 3.226 -3.127 1.00 0.00 C ATOM 468 C CYS A 35 2.912 3.809 -3.944 1.00 0.00 C ATOM 469 O CYS A 35 3.306 4.982 -3.760 1.00 0.00 O ATOM 470 CB CYS A 35 0.584 4.146 -3.176 1.00 0.00 C ATOM 471 SG CYS A 35 -0.902 3.437 -2.448 1.00 0.00 S ATOM 0 H CYS A 35 1.868 3.626 -1.077 1.00 0.00 H new ATOM 0 HA CYS A 35 1.497 2.267 -3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.825 5.073 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.380 4.406 -4.215 1.00 0.00 H new ATOM 476 N LEU A 36 3.427 3.001 -4.806 1.00 0.00 N ATOM 477 CA LEU A 36 4.481 3.342 -5.686 1.00 0.00 C ATOM 478 C LEU A 36 4.089 2.891 -7.058 1.00 0.00 C ATOM 479 O LEU A 36 3.809 3.744 -7.899 1.00 0.00 O ATOM 480 CB LEU A 36 5.792 2.695 -5.248 1.00 0.00 C ATOM 481 CG LEU A 36 6.364 3.163 -3.914 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.563 2.321 -3.529 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.759 4.628 -4.004 1.00 0.00 C ATOM 484 OXT LEU A 36 3.962 1.680 -7.284 1.00 0.00 O ATOM 0 H LEU A 36 3.106 2.039 -4.918 1.00 0.00 H new ATOM 0 HA LEU A 36 4.646 4.419 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.641 1.617 -5.196 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.538 2.875 -6.022 1.00 0.00 H new ATOM 0 HG LEU A 36 5.599 3.049 -3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.960 2.668 -2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.261 1.278 -3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.332 2.411 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.167 4.954 -3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.512 4.755 -4.781 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.882 5.227 -4.248 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 -7.103 8.348 -5.875 1.00 0.00 C HETATM 498 C2 MAN A 101 -7.197 9.886 -5.925 1.00 0.00 C HETATM 499 C3 MAN A 101 -8.652 10.327 -5.871 1.00 0.00 C HETATM 500 C4 MAN A 101 -9.431 9.660 -6.995 1.00 0.00 C HETATM 501 C5 MAN A 101 -9.284 8.142 -6.925 1.00 0.00 C HETATM 502 C6 MAN A 101 -9.925 7.447 -8.113 1.00 0.00 C HETATM 503 O2 MAN A 101 -6.618 10.387 -7.113 1.00 0.00 O HETATM 504 O3 MAN A 101 -8.707 11.735 -6.078 1.00 0.00 O HETATM 505 O4 MAN A 101 -10.800 10.035 -6.915 1.00 0.00 O HETATM 506 O5 MAN A 101 -7.871 7.802 -6.965 1.00 0.00 O HETATM 507 O6 MAN A 101 -9.308 7.859 -9.335 1.00 0.00 O HETATM 0 HO6 MAN A 101 -8.363 8.061 -9.172 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -11.231 9.886 -7.782 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -9.530 11.963 -6.559 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -7.116 11.177 -7.412 1.00 0.00 H new HETATM 0 H62 MAN A 101 -9.834 6.367 -8.001 1.00 0.00 H new HETATM 0 H61 MAN A 101 -10.990 7.676 -8.143 1.00 0.00 H new HETATM 0 H5 MAN A 101 -9.771 7.817 -6.006 1.00 0.00 H new HETATM 0 H4 MAN A 101 -9.028 9.992 -7.951 1.00 0.00 H new HETATM 0 H3 MAN A 101 -9.078 10.054 -4.906 1.00 0.00 H new HETATM 0 H2 MAN A 101 -6.656 10.279 -5.064 1.00 0.00 H new