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 150:sc= -0.131 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.699 K(o=-0.83,f=-1.4!) USER MOD Set 2.1: A 2 GLN : amide:sc= -1.34! C(o=-0.71!,f=-2.1!) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= 0.625 USER MOD Single : A 1 THR N :NH3+ -144:sc= 0.101 (180deg=-0.00442) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.427 K(o=-0.43,f=0.096) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.48) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0841 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -26:sc= -0.0468 USER MOD Single : A 24 THR OG1 : rot -6:sc= 0.573 USER MOD Single : A 26 GLN : amide:sc= -0.943 K(o=-0.94,f=-5.3!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.12) 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 144:sc= 0.125 USER MOD Single : A 101 MAN O3 : rot 156:sc= 0.236 USER MOD Single : A 101 MAN O4 : rot -149:sc= 0.951 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.803 6.963 -2.872 1.00 0.00 N ATOM 2 CA THR A 1 -7.555 6.296 -3.211 1.00 0.00 C ATOM 3 C THR A 1 -6.424 6.756 -2.300 1.00 0.00 C ATOM 4 O THR A 1 -6.463 7.863 -1.756 1.00 0.00 O ATOM 5 CB THR A 1 -7.149 6.561 -4.684 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.324 8.004 -4.984 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.002 5.692 -5.615 1.00 0.00 C ATOM 0 H1 THR A 1 -9.596 6.302 -3.000 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.771 7.277 -1.881 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.936 7.787 -3.492 1.00 0.00 H new ATOM 0 HA THR A 1 -7.723 5.228 -3.075 1.00 0.00 H new ATOM 0 HB THR A 1 -6.103 6.299 -4.841 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.716 5.879 -6.650 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.842 4.640 -5.379 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.055 5.938 -5.479 1.00 0.00 H new ATOM 16 N GLN A 2 -5.441 5.898 -2.128 1.00 0.00 N ATOM 17 CA GLN A 2 -4.259 6.186 -1.359 1.00 0.00 C ATOM 18 C GLN A 2 -3.307 6.981 -2.255 1.00 0.00 C ATOM 19 O GLN A 2 -3.250 6.741 -3.464 1.00 0.00 O ATOM 20 CB GLN A 2 -3.592 4.868 -0.935 1.00 0.00 C ATOM 21 CG GLN A 2 -2.415 5.048 0.010 1.00 0.00 C ATOM 22 CD GLN A 2 -2.826 5.450 1.404 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.117 6.191 2.067 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.908 4.896 1.894 1.00 0.00 N ATOM 0 H GLN A 2 -5.446 4.961 -2.530 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.508 6.757 -0.464 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.337 4.234 -0.455 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.252 4.341 -1.827 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.852 4.116 0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.744 5.805 -0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.476 4.282 1.310 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.182 5.079 2.859 1.00 0.00 H new ATOM 33 N SER A 3 -2.595 7.913 -1.688 1.00 0.00 N ATOM 34 CA SER A 3 -1.696 8.756 -2.441 1.00 0.00 C ATOM 35 C SER A 3 -0.314 8.096 -2.626 1.00 0.00 C ATOM 36 O SER A 3 0.005 7.074 -1.987 1.00 0.00 O ATOM 37 CB SER A 3 -1.569 10.105 -1.735 1.00 0.00 C ATOM 38 OG SER A 3 -2.856 10.712 -1.585 1.00 0.00 O ATOM 0 H SER A 3 -2.618 8.114 -0.688 1.00 0.00 H new ATOM 0 HA SER A 3 -2.108 8.905 -3.439 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.108 9.969 -0.757 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.914 10.762 -2.307 1.00 0.00 H new ATOM 0 HG SER A 3 -2.760 11.575 -1.130 1.00 0.00 H new ATOM 44 N HIS A 4 0.492 8.681 -3.502 1.00 0.00 N ATOM 45 CA HIS A 4 1.821 8.198 -3.797 1.00 0.00 C ATOM 46 C HIS A 4 2.686 8.336 -2.545 1.00 0.00 C ATOM 47 O HIS A 4 2.736 9.403 -1.929 1.00 0.00 O ATOM 48 CB HIS A 4 2.414 8.990 -4.987 1.00 0.00 C ATOM 49 CG HIS A 4 3.699 8.441 -5.571 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.640 9.228 -6.179 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.147 7.171 -5.704 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.601 8.477 -6.664 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.327 7.224 -6.388 1.00 0.00 N ATOM 0 H HIS A 4 0.232 9.514 -4.030 1.00 0.00 H new ATOM 0 HA HIS A 4 1.788 7.147 -4.083 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.666 9.032 -5.779 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.593 10.015 -4.663 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.660 6.280 -5.337 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.470 8.830 -7.199 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.902 6.421 -6.643 1.00 0.00 H new ATOM 62 N TYR A 5 3.325 7.233 -2.180 1.00 0.00 N ATOM 63 CA TYR A 5 4.161 7.078 -0.975 1.00 0.00 C ATOM 64 C TYR A 5 3.312 6.886 0.287 1.00 0.00 C ATOM 65 O TYR A 5 3.839 6.896 1.397 1.00 0.00 O ATOM 66 CB TYR A 5 5.183 8.221 -0.761 1.00 0.00 C ATOM 67 CG TYR A 5 6.198 8.409 -1.860 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.226 7.498 -2.057 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.145 9.522 -2.678 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.170 7.697 -3.044 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.076 9.726 -3.666 1.00 0.00 C ATOM 72 CZ TYR A 5 8.086 8.815 -3.847 1.00 0.00 C ATOM 73 OH TYR A 5 9.022 9.028 -4.834 1.00 0.00 O ATOM 0 H TYR A 5 3.279 6.378 -2.734 1.00 0.00 H new ATOM 0 HA TYR A 5 4.741 6.173 -1.157 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.634 9.154 -0.636 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.716 8.036 0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.288 6.621 -1.429 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.356 10.245 -2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.968 6.983 -3.186 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.014 10.600 -4.298 1.00 0.00 H new ATOM 0 HH TYR A 5 8.815 9.861 -5.307 1.00 0.00 H new ATOM 83 N GLY A 6 2.026 6.660 0.116 1.00 0.00 N ATOM 84 CA GLY A 6 1.171 6.410 1.252 1.00 0.00 C ATOM 85 C GLY A 6 1.107 4.932 1.547 1.00 0.00 C ATOM 86 O GLY A 6 1.409 4.111 0.658 1.00 0.00 O ATOM 0 H GLY A 6 1.556 6.645 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.548 6.945 2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.170 6.791 1.052 1.00 0.00 H new ATOM 90 N GLN A 7 0.754 4.580 2.769 1.00 0.00 N ATOM 91 CA GLN A 7 0.646 3.186 3.155 1.00 0.00 C ATOM 92 C GLN A 7 -0.685 2.653 2.653 1.00 0.00 C ATOM 93 O GLN A 7 -1.718 2.975 3.201 1.00 0.00 O ATOM 94 CB GLN A 7 0.761 3.016 4.685 1.00 0.00 C ATOM 95 CG GLN A 7 0.866 1.558 5.149 1.00 0.00 C ATOM 96 CD GLN A 7 0.998 1.403 6.662 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.524 2.271 7.356 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.572 0.285 7.175 1.00 0.00 N ATOM 0 H GLN A 7 0.537 5.243 3.513 1.00 0.00 H new ATOM 0 HA GLN A 7 1.466 2.622 2.710 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.638 3.561 5.035 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.108 3.474 5.157 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.017 1.015 4.813 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.728 1.094 4.669 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.139 -0.419 6.577 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.671 0.113 8.175 1.00 0.00 H new ATOM 107 N CYS A 8 -0.640 1.868 1.605 1.00 0.00 N ATOM 108 CA CYS A 8 -1.835 1.386 0.935 1.00 0.00 C ATOM 109 C CYS A 8 -2.593 0.338 1.719 1.00 0.00 C ATOM 110 O CYS A 8 -3.754 0.522 2.018 1.00 0.00 O ATOM 111 CB CYS A 8 -1.491 0.890 -0.464 1.00 0.00 C ATOM 112 SG CYS A 8 -0.009 -0.177 -0.526 1.00 0.00 S ATOM 0 H CYS A 8 0.230 1.540 1.186 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.513 2.236 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.342 0.337 -0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.336 1.750 -1.116 1.00 0.00 H new ATOM 117 N GLY A 9 -1.956 -0.752 2.057 1.00 0.00 N ATOM 118 CA GLY A 9 -2.672 -1.772 2.757 1.00 0.00 C ATOM 119 C GLY A 9 -1.815 -2.915 3.175 1.00 0.00 C ATOM 120 O GLY A 9 -1.822 -3.976 2.554 1.00 0.00 O ATOM 0 H GLY A 9 -0.974 -0.949 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.140 -1.336 3.640 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.475 -2.143 2.121 1.00 0.00 H new ATOM 124 N GLY A 10 -1.061 -2.700 4.201 1.00 0.00 N ATOM 125 CA GLY A 10 -0.287 -3.756 4.770 1.00 0.00 C ATOM 126 C GLY A 10 -1.024 -4.291 5.957 1.00 0.00 C ATOM 127 O GLY A 10 -2.110 -3.771 6.281 1.00 0.00 O ATOM 0 H GLY A 10 -0.963 -1.798 4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.124 -4.546 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.696 -3.389 5.067 1.00 0.00 H new ATOM 131 N ILE A 11 -0.489 -5.302 6.603 1.00 0.00 N ATOM 132 CA ILE A 11 -1.134 -5.862 7.780 1.00 0.00 C ATOM 133 C ILE A 11 -1.235 -4.775 8.859 1.00 0.00 C ATOM 134 O ILE A 11 -0.228 -4.202 9.281 1.00 0.00 O ATOM 135 CB ILE A 11 -0.354 -7.086 8.342 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.161 -8.147 7.250 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.110 -7.689 9.532 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.730 -9.303 7.663 1.00 0.00 C ATOM 0 H ILE A 11 0.386 -5.755 6.339 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.127 -6.209 7.492 1.00 0.00 H new ATOM 0 HB ILE A 11 0.627 -6.749 8.677 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.137 -8.539 6.962 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.265 -7.671 6.367 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.557 -8.545 9.919 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.212 -6.939 10.316 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.099 -8.013 9.208 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.816 -10.009 6.837 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.719 -8.925 7.922 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.296 -9.806 8.527 1.00 0.00 H new ATOM 150 N GLY A 12 -2.443 -4.448 9.231 1.00 0.00 N ATOM 151 CA GLY A 12 -2.656 -3.449 10.231 1.00 0.00 C ATOM 152 C GLY A 12 -3.252 -2.190 9.653 1.00 0.00 C ATOM 153 O GLY A 12 -3.633 -1.280 10.395 1.00 0.00 O ATOM 0 H GLY A 12 -3.294 -4.863 8.852 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.318 -3.843 11.002 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.708 -3.213 10.715 1.00 0.00 H new ATOM 157 N TYR A 13 -3.308 -2.110 8.339 1.00 0.00 N ATOM 158 CA TYR A 13 -3.879 -0.960 7.677 1.00 0.00 C ATOM 159 C TYR A 13 -5.202 -1.363 7.032 1.00 0.00 C ATOM 160 O TYR A 13 -5.251 -2.305 6.228 1.00 0.00 O ATOM 161 CB TYR A 13 -2.908 -0.393 6.630 1.00 0.00 C ATOM 162 CG TYR A 13 -3.300 0.977 6.113 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.838 2.123 6.742 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.134 1.125 5.015 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.192 3.377 6.295 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.495 2.380 4.557 1.00 0.00 C ATOM 167 CZ TYR A 13 -4.021 3.505 5.204 1.00 0.00 C ATOM 168 OH TYR A 13 -4.366 4.768 4.755 1.00 0.00 O ATOM 0 H TYR A 13 -2.962 -2.833 7.708 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.061 -0.175 8.411 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.911 -0.335 7.066 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.849 -1.085 5.790 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.188 2.031 7.599 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.508 0.247 4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.820 4.257 6.799 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.143 2.479 3.699 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.639 5.395 4.952 1.00 0.00 H new ATOM 178 N SER A 14 -6.249 -0.657 7.371 1.00 0.00 N ATOM 179 CA SER A 14 -7.576 -0.976 6.901 1.00 0.00 C ATOM 180 C SER A 14 -8.248 0.207 6.197 1.00 0.00 C ATOM 181 O SER A 14 -9.460 0.192 5.944 1.00 0.00 O ATOM 182 CB SER A 14 -8.394 -1.457 8.093 1.00 0.00 C ATOM 183 OG SER A 14 -8.047 -0.728 9.273 1.00 0.00 O ATOM 0 H SER A 14 -6.208 0.158 7.983 1.00 0.00 H new ATOM 0 HA SER A 14 -7.511 -1.762 6.149 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.457 -1.335 7.884 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.221 -2.521 8.253 1.00 0.00 H new ATOM 0 HG SER A 14 -8.584 -1.050 10.027 1.00 0.00 H new ATOM 189 N GLY A 15 -7.459 1.207 5.860 1.00 0.00 N ATOM 190 CA GLY A 15 -7.976 2.385 5.186 1.00 0.00 C ATOM 191 C GLY A 15 -8.013 2.212 3.668 1.00 0.00 C ATOM 192 O GLY A 15 -8.245 1.100 3.184 1.00 0.00 O ATOM 0 H GLY A 15 -6.455 1.229 6.041 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.981 2.598 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.357 3.246 5.437 1.00 0.00 H new ATOM 196 N PRO A 16 -7.809 3.294 2.888 1.00 0.00 N ATOM 197 CA PRO A 16 -7.816 3.227 1.425 1.00 0.00 C ATOM 198 C PRO A 16 -6.661 2.382 0.876 1.00 0.00 C ATOM 199 O PRO A 16 -5.510 2.830 0.816 1.00 0.00 O ATOM 200 CB PRO A 16 -7.682 4.684 0.975 1.00 0.00 C ATOM 201 CG PRO A 16 -7.145 5.418 2.156 1.00 0.00 C ATOM 202 CD PRO A 16 -7.574 4.661 3.377 1.00 0.00 C ATOM 0 HA PRO A 16 -8.722 2.749 1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.011 4.771 0.121 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.645 5.089 0.666 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.058 5.485 2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.527 6.439 2.182 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.805 4.681 4.149 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.476 5.088 3.814 1.00 0.00 H new ATOM 210 N THR A 17 -6.986 1.177 0.485 1.00 0.00 N ATOM 211 CA THR A 17 -6.030 0.199 0.034 1.00 0.00 C ATOM 212 C THR A 17 -5.724 0.302 -1.471 1.00 0.00 C ATOM 213 O THR A 17 -4.767 -0.315 -1.971 1.00 0.00 O ATOM 214 CB THR A 17 -6.564 -1.199 0.393 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.964 -1.273 0.023 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.433 -1.457 1.889 1.00 0.00 C ATOM 0 H THR A 17 -7.949 0.840 0.471 1.00 0.00 H new ATOM 0 HA THR A 17 -5.082 0.389 0.538 1.00 0.00 H new ATOM 0 HB THR A 17 -5.984 -1.949 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.315 -2.161 0.246 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.816 -2.451 2.122 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.384 -1.396 2.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.005 -0.710 2.439 1.00 0.00 H new ATOM 224 N VAL A 18 -6.530 1.069 -2.183 1.00 0.00 N ATOM 225 CA VAL A 18 -6.335 1.272 -3.610 1.00 0.00 C ATOM 226 C VAL A 18 -5.576 2.559 -3.827 1.00 0.00 C ATOM 227 O VAL A 18 -5.993 3.617 -3.358 1.00 0.00 O ATOM 228 CB VAL A 18 -7.684 1.319 -4.380 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.472 1.625 -5.861 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.411 0.004 -4.228 1.00 0.00 C ATOM 0 H VAL A 18 -7.332 1.565 -1.794 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.767 0.427 -3.999 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.286 2.121 -3.952 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.436 1.650 -6.369 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.981 2.592 -5.966 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.847 0.851 -6.307 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.355 0.046 -4.771 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.796 -0.801 -4.631 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.607 -0.183 -3.172 1.00 0.00 H new ATOM 240 N CYS A 19 -4.483 2.469 -4.519 1.00 0.00 N ATOM 241 CA CYS A 19 -3.620 3.597 -4.779 1.00 0.00 C ATOM 242 C CYS A 19 -4.161 4.476 -5.906 1.00 0.00 C ATOM 243 O CYS A 19 -5.167 4.147 -6.553 1.00 0.00 O ATOM 244 CB CYS A 19 -2.227 3.094 -5.125 1.00 0.00 C ATOM 245 SG CYS A 19 -1.483 2.051 -3.836 1.00 0.00 S ATOM 0 H CYS A 19 -4.153 1.596 -4.930 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.579 4.212 -3.880 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.276 2.527 -6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.577 3.950 -5.307 1.00 0.00 H new ATOM 250 N ALA A 20 -3.512 5.599 -6.122 1.00 0.00 N ATOM 251 CA ALA A 20 -3.881 6.522 -7.171 1.00 0.00 C ATOM 252 C ALA A 20 -3.548 5.934 -8.531 1.00 0.00 C ATOM 253 O ALA A 20 -2.765 4.957 -8.625 1.00 0.00 O ATOM 254 CB ALA A 20 -3.167 7.855 -6.970 1.00 0.00 C ATOM 0 H ALA A 20 -2.708 5.899 -5.571 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.956 6.695 -7.128 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.452 8.544 -7.765 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.450 8.277 -6.006 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.089 7.698 -6.995 1.00 0.00 H new ATOM 260 N SER A 21 -4.130 6.488 -9.568 1.00 0.00 N ATOM 261 CA SER A 21 -3.886 6.017 -10.900 1.00 0.00 C ATOM 262 C SER A 21 -2.443 6.324 -11.281 1.00 0.00 C ATOM 263 O SER A 21 -2.040 7.487 -11.359 1.00 0.00 O ATOM 264 CB SER A 21 -4.857 6.680 -11.872 1.00 0.00 C ATOM 265 OG SER A 21 -6.216 6.479 -11.459 1.00 0.00 O ATOM 0 H SER A 21 -4.780 7.272 -9.508 1.00 0.00 H new ATOM 0 HA SER A 21 -4.043 4.939 -10.947 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.645 7.748 -11.931 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.713 6.270 -12.872 1.00 0.00 H new ATOM 0 HG SER A 21 -6.819 6.914 -12.097 1.00 0.00 H new ATOM 271 N GLY A 22 -1.667 5.297 -11.465 1.00 0.00 N ATOM 272 CA GLY A 22 -0.287 5.476 -11.792 1.00 0.00 C ATOM 273 C GLY A 22 0.613 5.048 -10.664 1.00 0.00 C ATOM 274 O GLY A 22 1.818 5.190 -10.748 1.00 0.00 O ATOM 0 H GLY A 22 -1.969 4.325 -11.394 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.048 4.901 -12.687 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.102 6.524 -12.028 1.00 0.00 H new ATOM 278 N THR A 23 0.028 4.528 -9.605 1.00 0.00 N ATOM 279 CA THR A 23 0.795 4.054 -8.474 1.00 0.00 C ATOM 280 C THR A 23 0.301 2.673 -8.071 1.00 0.00 C ATOM 281 O THR A 23 -0.903 2.400 -8.137 1.00 0.00 O ATOM 282 CB THR A 23 0.705 5.026 -7.260 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.660 5.226 -6.878 1.00 0.00 O ATOM 284 CG2 THR A 23 1.319 6.374 -7.587 1.00 0.00 C ATOM 0 H THR A 23 -0.982 4.423 -9.505 1.00 0.00 H new ATOM 0 HA THR A 23 1.841 4.004 -8.775 1.00 0.00 H new ATOM 0 HB THR A 23 1.259 4.570 -6.439 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.241 5.081 -7.653 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.240 7.030 -6.720 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.369 6.242 -7.848 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.789 6.821 -8.429 1.00 0.00 H new ATOM 292 N THR A 24 1.202 1.817 -7.679 1.00 0.00 N ATOM 293 CA THR A 24 0.853 0.473 -7.305 1.00 0.00 C ATOM 294 C THR A 24 1.150 0.222 -5.829 1.00 0.00 C ATOM 295 O THR A 24 2.082 0.795 -5.273 1.00 0.00 O ATOM 296 CB THR A 24 1.601 -0.551 -8.192 1.00 0.00 C ATOM 297 OG1 THR A 24 3.005 -0.226 -8.256 1.00 0.00 O ATOM 298 CG2 THR A 24 1.018 -0.586 -9.600 1.00 0.00 C ATOM 0 H THR A 24 2.197 2.029 -7.609 1.00 0.00 H new ATOM 0 HA THR A 24 -0.218 0.347 -7.461 1.00 0.00 H new ATOM 0 HB THR A 24 1.478 -1.536 -7.742 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.165 0.625 -7.797 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.563 -1.314 -10.201 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.033 -0.869 -9.552 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.107 0.400 -10.055 1.00 0.00 H new ATOM 306 N CYS A 25 0.354 -0.600 -5.201 1.00 0.00 N ATOM 307 CA CYS A 25 0.545 -0.924 -3.806 1.00 0.00 C ATOM 308 C CYS A 25 1.661 -1.953 -3.667 1.00 0.00 C ATOM 309 O CYS A 25 1.453 -3.160 -3.888 1.00 0.00 O ATOM 310 CB CYS A 25 -0.763 -1.437 -3.181 1.00 0.00 C ATOM 311 SG CYS A 25 -0.648 -1.880 -1.412 1.00 0.00 S ATOM 0 H CYS A 25 -0.443 -1.064 -5.636 1.00 0.00 H new ATOM 0 HA CYS A 25 0.833 -0.021 -3.268 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.530 -0.672 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.097 -2.312 -3.739 1.00 0.00 H new ATOM 316 N GLN A 26 2.841 -1.478 -3.366 1.00 0.00 N ATOM 317 CA GLN A 26 4.002 -2.316 -3.236 1.00 0.00 C ATOM 318 C GLN A 26 4.184 -2.724 -1.799 1.00 0.00 C ATOM 319 O GLN A 26 4.255 -1.876 -0.903 1.00 0.00 O ATOM 320 CB GLN A 26 5.250 -1.584 -3.733 1.00 0.00 C ATOM 321 CG GLN A 26 5.221 -1.196 -5.210 1.00 0.00 C ATOM 322 CD GLN A 26 5.262 -2.383 -6.161 1.00 0.00 C ATOM 323 OE1 GLN A 26 4.783 -3.482 -5.865 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.852 -2.184 -7.303 1.00 0.00 N ATOM 0 H GLN A 26 3.024 -0.488 -3.203 1.00 0.00 H new ATOM 0 HA GLN A 26 3.856 -3.208 -3.845 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.385 -0.681 -3.138 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.120 -2.217 -3.555 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.318 -0.617 -5.406 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.069 -0.545 -5.421 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.240 -1.267 -7.524 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.927 -2.945 -7.978 1.00 0.00 H new ATOM 333 N VAL A 27 4.241 -4.004 -1.575 1.00 0.00 N ATOM 334 CA VAL A 27 4.434 -4.532 -0.250 1.00 0.00 C ATOM 335 C VAL A 27 5.921 -4.533 0.061 1.00 0.00 C ATOM 336 O VAL A 27 6.686 -5.301 -0.519 1.00 0.00 O ATOM 337 CB VAL A 27 3.855 -5.965 -0.132 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.096 -6.549 1.248 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.370 -5.960 -0.449 1.00 0.00 C ATOM 0 H VAL A 27 4.155 -4.714 -2.303 1.00 0.00 H new ATOM 0 HA VAL A 27 3.905 -3.905 0.468 1.00 0.00 H new ATOM 0 HB VAL A 27 4.372 -6.595 -0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.677 -7.554 1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.168 -6.593 1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.616 -5.920 1.998 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.976 -6.973 -0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.850 -5.307 0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.216 -5.596 -1.465 1.00 0.00 H new ATOM 349 N LEU A 28 6.326 -3.641 0.928 1.00 0.00 N ATOM 350 CA LEU A 28 7.722 -3.495 1.289 1.00 0.00 C ATOM 351 C LEU A 28 8.023 -4.394 2.472 1.00 0.00 C ATOM 352 O LEU A 28 9.045 -5.090 2.517 1.00 0.00 O ATOM 353 CB LEU A 28 8.017 -2.026 1.625 1.00 0.00 C ATOM 354 CG LEU A 28 7.699 -1.011 0.510 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.945 0.400 0.979 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.530 -1.282 -0.718 1.00 0.00 C ATOM 0 H LEU A 28 5.701 -2.993 1.407 1.00 0.00 H new ATOM 0 HA LEU A 28 8.359 -3.788 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.447 -1.754 2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.072 -1.936 1.884 1.00 0.00 H new ATOM 0 HG LEU A 28 6.644 -1.123 0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.713 1.097 0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.309 0.614 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.991 0.511 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.287 -0.552 -1.490 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.588 -1.205 -0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.317 -2.285 -1.087 1.00 0.00 H new ATOM 368 N ASN A 29 7.114 -4.395 3.403 1.00 0.00 N ATOM 369 CA ASN A 29 7.172 -5.226 4.583 1.00 0.00 C ATOM 370 C ASN A 29 5.808 -5.844 4.696 1.00 0.00 C ATOM 371 O ASN A 29 4.892 -5.355 4.054 1.00 0.00 O ATOM 372 CB ASN A 29 7.424 -4.391 5.856 1.00 0.00 C ATOM 373 CG ASN A 29 8.708 -3.591 5.870 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.718 -3.975 5.275 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.685 -2.498 6.572 1.00 0.00 N ATOM 0 H ASN A 29 6.285 -3.802 3.366 1.00 0.00 H new ATOM 0 HA ASN A 29 7.981 -5.952 4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.588 -3.705 5.990 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.426 -5.062 6.715 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.523 -1.922 6.646 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.829 -2.216 7.049 1.00 0.00 H new ATOM 382 N PRO A 30 5.608 -6.893 5.512 1.00 0.00 N ATOM 383 CA PRO A 30 4.284 -7.501 5.664 1.00 0.00 C ATOM 384 C PRO A 30 3.235 -6.484 6.151 1.00 0.00 C ATOM 385 O PRO A 30 2.077 -6.508 5.724 1.00 0.00 O ATOM 386 CB PRO A 30 4.510 -8.595 6.719 1.00 0.00 C ATOM 387 CG PRO A 30 5.963 -8.908 6.625 1.00 0.00 C ATOM 388 CD PRO A 30 6.633 -7.605 6.306 1.00 0.00 C ATOM 0 HA PRO A 30 3.896 -7.883 4.720 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.243 -8.246 7.716 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.900 -9.475 6.515 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.337 -9.323 7.561 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.156 -9.649 5.849 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.898 -7.055 7.209 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.553 -7.751 5.740 1.00 0.00 H new ATOM 396 N TYR A 31 3.659 -5.566 7.005 1.00 0.00 N ATOM 397 CA TYR A 31 2.742 -4.596 7.564 1.00 0.00 C ATOM 398 C TYR A 31 2.829 -3.267 6.809 1.00 0.00 C ATOM 399 O TYR A 31 1.853 -2.523 6.737 1.00 0.00 O ATOM 400 CB TYR A 31 3.087 -4.363 9.047 1.00 0.00 C ATOM 401 CG TYR A 31 3.110 -5.623 9.900 1.00 0.00 C ATOM 402 CD1 TYR A 31 2.022 -5.986 10.676 1.00 0.00 C ATOM 403 CD2 TYR A 31 4.227 -6.451 9.919 1.00 0.00 C ATOM 404 CE1 TYR A 31 2.043 -7.133 11.445 1.00 0.00 C ATOM 405 CE2 TYR A 31 4.255 -7.594 10.681 1.00 0.00 C ATOM 406 CZ TYR A 31 3.161 -7.931 11.441 1.00 0.00 C ATOM 407 OH TYR A 31 3.189 -9.078 12.203 1.00 0.00 O ATOM 0 H TYR A 31 4.624 -5.475 7.322 1.00 0.00 H new ATOM 0 HA TYR A 31 1.727 -4.983 7.472 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.063 -3.882 9.108 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.362 -3.668 9.470 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.141 -5.361 10.680 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.089 -6.191 9.323 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.186 -7.401 12.045 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.132 -8.224 10.683 1.00 0.00 H new ATOM 0 HH TYR A 31 4.052 -9.528 12.086 1.00 0.00 H new ATOM 417 N TYR A 32 3.968 -2.989 6.211 1.00 0.00 N ATOM 418 CA TYR A 32 4.124 -1.754 5.483 1.00 0.00 C ATOM 419 C TYR A 32 4.056 -1.964 3.981 1.00 0.00 C ATOM 420 O TYR A 32 4.949 -2.565 3.376 1.00 0.00 O ATOM 421 CB TYR A 32 5.414 -1.028 5.883 1.00 0.00 C ATOM 422 CG TYR A 32 5.565 0.347 5.272 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.699 1.372 5.622 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.579 0.629 4.364 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.830 2.631 5.090 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.714 1.894 3.824 1.00 0.00 C ATOM 427 CZ TYR A 32 5.836 2.889 4.193 1.00 0.00 C ATOM 428 OH TYR A 32 5.972 4.153 3.668 1.00 0.00 O ATOM 0 H TYR A 32 4.789 -3.595 6.215 1.00 0.00 H new ATOM 0 HA TYR A 32 3.283 -1.117 5.756 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.445 -0.936 6.969 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.268 -1.639 5.590 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.905 1.176 6.328 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.270 -0.150 4.077 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.144 3.415 5.376 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.503 2.101 3.117 1.00 0.00 H new ATOM 0 HH TYR A 32 6.915 4.323 3.464 1.00 0.00 H new ATOM 438 N SER A 33 3.047 -1.424 3.392 1.00 0.00 N ATOM 439 CA SER A 33 2.876 -1.454 1.973 1.00 0.00 C ATOM 440 C SER A 33 2.735 -0.013 1.528 1.00 0.00 C ATOM 441 O SER A 33 2.052 0.757 2.188 1.00 0.00 O ATOM 442 CB SER A 33 1.629 -2.269 1.620 1.00 0.00 C ATOM 443 OG SER A 33 1.693 -3.571 2.183 1.00 0.00 O ATOM 0 H SER A 33 2.300 -0.938 3.889 1.00 0.00 H new ATOM 0 HA SER A 33 3.721 -1.926 1.471 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.740 -1.755 1.985 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.533 -2.342 0.537 1.00 0.00 H new ATOM 0 HG SER A 33 0.884 -4.071 1.945 1.00 0.00 H new ATOM 449 N GLN A 34 3.380 0.357 0.463 1.00 0.00 N ATOM 450 CA GLN A 34 3.391 1.733 0.023 1.00 0.00 C ATOM 451 C GLN A 34 3.022 1.859 -1.449 1.00 0.00 C ATOM 452 O GLN A 34 3.416 1.035 -2.270 1.00 0.00 O ATOM 453 CB GLN A 34 4.764 2.363 0.324 1.00 0.00 C ATOM 454 CG GLN A 34 5.016 3.707 -0.338 1.00 0.00 C ATOM 455 CD GLN A 34 6.308 4.348 0.105 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.357 4.094 -0.453 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.232 5.240 1.059 1.00 0.00 N ATOM 0 H GLN A 34 3.914 -0.279 -0.129 1.00 0.00 H new ATOM 0 HA GLN A 34 2.629 2.280 0.578 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.863 2.483 1.403 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.542 1.668 0.008 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.034 3.575 -1.420 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.187 4.378 -0.112 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.336 5.431 1.508 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.068 5.744 1.353 1.00 0.00 H new ATOM 466 N CYS A 35 2.229 2.862 -1.758 1.00 0.00 N ATOM 467 CA CYS A 35 1.854 3.151 -3.126 1.00 0.00 C ATOM 468 C CYS A 35 3.008 3.761 -3.877 1.00 0.00 C ATOM 469 O CYS A 35 3.371 4.929 -3.657 1.00 0.00 O ATOM 470 CB CYS A 35 0.655 4.080 -3.190 1.00 0.00 C ATOM 471 SG CYS A 35 -0.842 3.391 -2.462 1.00 0.00 S ATOM 0 H CYS A 35 1.827 3.499 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 35 1.581 2.205 -3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.901 5.011 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.458 4.332 -4.232 1.00 0.00 H new ATOM 476 N LEU A 36 3.584 2.981 -4.720 1.00 0.00 N ATOM 477 CA LEU A 36 4.671 3.377 -5.539 1.00 0.00 C ATOM 478 C LEU A 36 4.224 3.345 -6.965 1.00 0.00 C ATOM 479 O LEU A 36 3.885 2.255 -7.469 1.00 0.00 O ATOM 480 CB LEU A 36 5.894 2.487 -5.310 1.00 0.00 C ATOM 481 CG LEU A 36 6.554 2.609 -3.929 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.678 1.603 -3.779 1.00 0.00 C ATOM 483 CD2 LEU A 36 7.089 4.020 -3.723 1.00 0.00 C ATOM 484 OXT LEU A 36 4.194 4.407 -7.588 1.00 0.00 O ATOM 0 H LEU A 36 3.299 2.012 -4.863 1.00 0.00 H new ATOM 0 HA LEU A 36 4.977 4.390 -5.279 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.599 1.449 -5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.639 2.721 -6.071 1.00 0.00 H new ATOM 0 HG LEU A 36 5.799 2.400 -3.171 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.131 1.708 -2.793 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.281 0.594 -3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.432 1.783 -4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.554 4.093 -2.740 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.828 4.245 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.268 4.734 -3.789 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 -6.602 8.464 -6.121 1.00 0.00 C HETATM 498 C2 MAN A 101 -6.672 10.019 -6.226 1.00 0.00 C HETATM 499 C3 MAN A 101 -8.037 10.466 -6.735 1.00 0.00 C HETATM 500 C4 MAN A 101 -8.342 9.766 -8.033 1.00 0.00 C HETATM 501 C5 MAN A 101 -8.321 8.251 -7.820 1.00 0.00 C HETATM 502 C6 MAN A 101 -8.627 7.448 -9.080 1.00 0.00 C HETATM 503 O2 MAN A 101 -5.691 10.506 -7.123 1.00 0.00 O HETATM 504 O3 MAN A 101 -8.002 11.861 -7.013 1.00 0.00 O HETATM 505 O4 MAN A 101 -9.590 10.237 -8.512 1.00 0.00 O HETATM 506 O5 MAN A 101 -7.001 7.869 -7.368 1.00 0.00 O HETATM 507 O6 MAN A 101 -9.940 7.734 -9.562 1.00 0.00 O HETATM 0 HO6 MAN A 101 -10.113 7.209 -10.371 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -10.039 9.524 -9.012 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -8.690 12.080 -7.676 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -6.052 11.271 -7.618 1.00 0.00 H new HETATM 0 H62 MAN A 101 -7.893 7.682 -9.852 1.00 0.00 H new HETATM 0 H61 MAN A 101 -8.538 6.383 -8.867 1.00 0.00 H new HETATM 0 H5 MAN A 101 -9.100 8.028 -7.091 1.00 0.00 H new HETATM 0 H4 MAN A 101 -7.586 9.986 -8.787 1.00 0.00 H new HETATM 0 H3 MAN A 101 -8.787 10.234 -5.979 1.00 0.00 H new HETATM 0 H2 MAN A 101 -6.497 10.418 -5.227 1.00 0.00 H new