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 180:sc= 0.872 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.628 K(o=0.24,f=-3!) USER MOD Set 2.1: A 24 THR OG1 : rot -18:sc= 1.43 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.767 K(o=2.2,f=-0.085) USER MOD Single : A 1 THR N :NH3+ 153:sc= 0.188 (180deg=0.0343) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0961 USER MOD Single : A 2 GLN : amide:sc= -1.28 K(o=-1.3,f=-2.6!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.67 X(o=-1.7,f=-1.6!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.384 K(o=0.38,f=-0.74) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.653 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0289 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00388 USER MOD Single : A 23 THR OG1 : rot -47:sc= -0.0363 USER MOD Single : A 29 ASN : amide:sc= -2.41 K(o=-2.4,f=-0.48) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -179:sc= 0.0182 USER MOD Single : A 101 MAN O2 : rot 88:sc= 0.114 USER MOD Single : A 101 MAN O3 : rot 180:sc= 0.148 USER MOD Single : A 101 MAN O4 : rot 180:sc= 0 USER MOD Single : A 101 MAN O6 : rot 23:sc= 0.0393 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.348 -7.675 6.032 1.00 0.00 N ATOM 2 CA THR A 1 -5.487 -7.096 4.728 1.00 0.00 C ATOM 3 C THR A 1 -5.384 -5.572 4.855 1.00 0.00 C ATOM 4 O THR A 1 -6.057 -4.973 5.689 1.00 0.00 O ATOM 5 CB THR A 1 -6.846 -7.508 4.160 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.987 -8.930 4.321 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.933 -7.170 2.694 1.00 0.00 C ATOM 0 H1 THR A 1 -5.845 -8.588 6.061 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.340 -7.823 6.240 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.758 -7.035 6.742 1.00 0.00 H new ATOM 0 HA THR A 1 -4.703 -7.444 4.056 1.00 0.00 H new ATOM 0 HB THR A 1 -7.636 -6.974 4.688 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.854 -9.215 3.964 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.907 -7.471 2.308 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.806 -6.096 2.560 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.149 -7.699 2.152 1.00 0.00 H new ATOM 17 N GLN A 2 -4.554 -4.960 4.036 1.00 0.00 N ATOM 18 CA GLN A 2 -4.289 -3.547 4.138 1.00 0.00 C ATOM 19 C GLN A 2 -5.357 -2.768 3.342 1.00 0.00 C ATOM 20 O GLN A 2 -5.715 -3.145 2.217 1.00 0.00 O ATOM 21 CB GLN A 2 -2.847 -3.273 3.655 1.00 0.00 C ATOM 22 CG GLN A 2 -2.127 -2.133 4.395 1.00 0.00 C ATOM 23 CD GLN A 2 -2.654 -0.758 4.077 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.660 0.141 4.930 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.019 -0.551 2.854 1.00 0.00 N ATOM 0 H GLN A 2 -4.048 -5.429 3.285 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.355 -3.204 5.171 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.262 -4.186 3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.873 -3.038 2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.211 -2.302 5.469 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.066 -2.169 4.149 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.001 -1.316 2.180 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.325 0.378 2.563 1.00 0.00 H new ATOM 34 N SER A 3 -5.859 -1.718 3.944 1.00 0.00 N ATOM 35 CA SER A 3 -6.971 -0.940 3.425 1.00 0.00 C ATOM 36 C SER A 3 -6.618 -0.031 2.221 1.00 0.00 C ATOM 37 O SER A 3 -5.449 0.282 1.943 1.00 0.00 O ATOM 38 CB SER A 3 -7.557 -0.105 4.562 1.00 0.00 C ATOM 39 OG SER A 3 -7.886 -0.934 5.676 1.00 0.00 O ATOM 0 H SER A 3 -5.500 -1.367 4.832 1.00 0.00 H new ATOM 0 HA SER A 3 -7.698 -1.653 3.038 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.840 0.657 4.868 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.448 0.417 4.215 1.00 0.00 H new ATOM 0 HG SER A 3 -8.258 -0.383 6.395 1.00 0.00 H new ATOM 45 N HIS A 4 -7.656 0.386 1.524 1.00 0.00 N ATOM 46 CA HIS A 4 -7.565 1.264 0.380 1.00 0.00 C ATOM 47 C HIS A 4 -7.014 2.609 0.855 1.00 0.00 C ATOM 48 O HIS A 4 -7.410 3.095 1.913 1.00 0.00 O ATOM 49 CB HIS A 4 -8.977 1.433 -0.228 1.00 0.00 C ATOM 50 CG HIS A 4 -9.021 1.989 -1.629 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.148 2.526 -2.191 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.103 1.972 -2.610 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.919 2.805 -3.457 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.678 2.475 -3.737 1.00 0.00 N ATOM 0 H HIS A 4 -8.613 0.114 1.747 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.903 0.854 -0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.472 0.462 -0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.557 2.088 0.422 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.086 1.620 -2.520 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.630 3.233 -4.148 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.223 2.578 -4.644 1.00 0.00 H new ATOM 63 N TYR A 5 -6.067 3.161 0.100 1.00 0.00 N ATOM 64 CA TYR A 5 -5.404 4.438 0.420 1.00 0.00 C ATOM 65 C TYR A 5 -4.450 4.321 1.612 1.00 0.00 C ATOM 66 O TYR A 5 -4.035 5.322 2.190 1.00 0.00 O ATOM 67 CB TYR A 5 -6.391 5.605 0.600 1.00 0.00 C ATOM 68 CG TYR A 5 -7.148 5.973 -0.649 1.00 0.00 C ATOM 69 CD1 TYR A 5 -8.475 5.621 -0.804 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.529 6.672 -1.674 1.00 0.00 C ATOM 71 CE1 TYR A 5 -9.168 5.955 -1.944 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.216 7.011 -2.819 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.536 6.649 -2.947 1.00 0.00 C ATOM 74 OH TYR A 5 -9.231 6.981 -4.085 1.00 0.00 O ATOM 0 H TYR A 5 -5.729 2.735 -0.763 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.800 4.676 -0.455 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.106 5.344 1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.842 6.479 0.949 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.976 5.075 -0.018 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.492 6.955 -1.573 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.205 5.673 -2.050 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.722 7.556 -3.609 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.642 7.471 -4.697 1.00 0.00 H new ATOM 84 N GLY A 6 -4.076 3.111 1.939 1.00 0.00 N ATOM 85 CA GLY A 6 -3.116 2.907 2.987 1.00 0.00 C ATOM 86 C GLY A 6 -1.802 2.405 2.434 1.00 0.00 C ATOM 87 O GLY A 6 -1.754 1.952 1.274 1.00 0.00 O ATOM 0 H GLY A 6 -4.420 2.259 1.497 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.954 3.842 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.508 2.190 3.708 1.00 0.00 H new ATOM 91 N GLN A 7 -0.753 2.462 3.247 1.00 0.00 N ATOM 92 CA GLN A 7 0.572 2.007 2.843 1.00 0.00 C ATOM 93 C GLN A 7 0.640 0.482 2.863 1.00 0.00 C ATOM 94 O GLN A 7 0.580 -0.135 3.918 1.00 0.00 O ATOM 95 CB GLN A 7 1.663 2.608 3.735 1.00 0.00 C ATOM 96 CG GLN A 7 3.090 2.273 3.297 1.00 0.00 C ATOM 97 CD GLN A 7 4.136 2.870 4.221 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.891 3.057 5.405 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.300 3.173 3.694 1.00 0.00 N ATOM 0 H GLN A 7 -0.796 2.823 4.200 1.00 0.00 H new ATOM 0 HA GLN A 7 0.750 2.351 1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.546 3.692 3.752 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.517 2.255 4.756 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.213 1.190 3.266 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.252 2.641 2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.471 3.004 2.703 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.034 3.578 4.276 1.00 0.00 H new ATOM 108 N CYS A 8 0.757 -0.095 1.698 1.00 0.00 N ATOM 109 CA CYS A 8 0.752 -1.544 1.529 1.00 0.00 C ATOM 110 C CYS A 8 2.135 -2.171 1.609 1.00 0.00 C ATOM 111 O CYS A 8 2.278 -3.311 2.022 1.00 0.00 O ATOM 112 CB CYS A 8 0.117 -1.880 0.200 1.00 0.00 C ATOM 113 SG CYS A 8 0.773 -0.885 -1.188 1.00 0.00 S ATOM 0 H CYS A 8 0.860 0.422 0.825 1.00 0.00 H new ATOM 0 HA CYS A 8 0.179 -1.961 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.275 -2.937 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.960 -1.727 0.271 1.00 0.00 H new ATOM 118 N GLY A 9 3.148 -1.452 1.204 1.00 0.00 N ATOM 119 CA GLY A 9 4.462 -2.031 1.225 1.00 0.00 C ATOM 120 C GLY A 9 5.479 -1.160 0.578 1.00 0.00 C ATOM 121 O GLY A 9 5.893 -1.399 -0.557 1.00 0.00 O ATOM 0 H GLY A 9 3.093 -0.492 0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.755 -2.221 2.257 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.439 -2.995 0.718 1.00 0.00 H new ATOM 125 N GLY A 10 5.864 -0.135 1.276 1.00 0.00 N ATOM 126 CA GLY A 10 6.886 0.735 0.781 1.00 0.00 C ATOM 127 C GLY A 10 8.184 0.394 1.441 1.00 0.00 C ATOM 128 O GLY A 10 8.212 -0.512 2.281 1.00 0.00 O ATOM 0 H GLY A 10 5.486 0.119 2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.976 0.632 -0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.624 1.774 0.981 1.00 0.00 H new ATOM 132 N ILE A 11 9.243 1.090 1.096 1.00 0.00 N ATOM 133 CA ILE A 11 10.557 0.830 1.679 1.00 0.00 C ATOM 134 C ILE A 11 10.524 1.097 3.187 1.00 0.00 C ATOM 135 O ILE A 11 10.299 2.228 3.625 1.00 0.00 O ATOM 136 CB ILE A 11 11.666 1.699 1.018 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.703 1.450 -0.497 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.031 1.392 1.642 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.712 2.301 -1.245 1.00 0.00 C ATOM 0 H ILE A 11 9.229 1.846 0.412 1.00 0.00 H new ATOM 0 HA ILE A 11 10.797 -0.217 1.494 1.00 0.00 H new ATOM 0 HB ILE A 11 11.435 2.750 1.194 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.929 0.399 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.711 1.637 -0.909 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.795 2.008 1.168 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.000 1.610 2.710 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.271 0.339 1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.673 2.062 -2.308 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.476 3.355 -1.101 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.713 2.098 -0.864 1.00 0.00 H new ATOM 151 N GLY A 12 10.683 0.049 3.962 1.00 0.00 N ATOM 152 CA GLY A 12 10.673 0.183 5.395 1.00 0.00 C ATOM 153 C GLY A 12 9.409 -0.377 6.008 1.00 0.00 C ATOM 154 O GLY A 12 9.365 -0.653 7.202 1.00 0.00 O ATOM 0 H GLY A 12 10.820 -0.903 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.538 -0.332 5.813 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.769 1.236 5.661 1.00 0.00 H new ATOM 158 N TYR A 13 8.388 -0.565 5.197 1.00 0.00 N ATOM 159 CA TYR A 13 7.133 -1.082 5.691 1.00 0.00 C ATOM 160 C TYR A 13 7.173 -2.602 5.690 1.00 0.00 C ATOM 161 O TYR A 13 7.679 -3.227 4.750 1.00 0.00 O ATOM 162 CB TYR A 13 5.946 -0.563 4.854 1.00 0.00 C ATOM 163 CG TYR A 13 4.566 -0.903 5.421 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.882 -2.060 5.043 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.950 -0.054 6.328 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.627 -2.350 5.559 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.702 -0.335 6.847 1.00 0.00 C ATOM 168 CZ TYR A 13 2.044 -1.480 6.464 1.00 0.00 C ATOM 169 OH TYR A 13 0.784 -1.741 6.973 1.00 0.00 O ATOM 0 H TYR A 13 8.404 -0.368 4.196 1.00 0.00 H new ATOM 0 HA TYR A 13 6.988 -0.730 6.712 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.029 0.520 4.763 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.022 -0.974 3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.337 -2.740 4.338 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.458 0.848 6.635 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.109 -3.248 5.257 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.244 0.343 7.552 1.00 0.00 H new ATOM 0 HH TYR A 13 0.528 -1.028 7.595 1.00 0.00 H new ATOM 179 N SER A 14 6.670 -3.174 6.731 1.00 0.00 N ATOM 180 CA SER A 14 6.628 -4.594 6.906 1.00 0.00 C ATOM 181 C SER A 14 5.299 -4.949 7.550 1.00 0.00 C ATOM 182 O SER A 14 4.894 -4.301 8.527 1.00 0.00 O ATOM 183 CB SER A 14 7.804 -5.003 7.808 1.00 0.00 C ATOM 184 OG SER A 14 7.762 -4.252 9.051 1.00 0.00 O ATOM 0 H SER A 14 6.264 -2.655 7.509 1.00 0.00 H new ATOM 0 HA SER A 14 6.714 -5.121 5.956 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.758 -6.072 8.018 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.748 -4.820 7.294 1.00 0.00 H new ATOM 189 N GLY A 15 4.592 -5.906 6.996 1.00 0.00 N ATOM 190 CA GLY A 15 3.336 -6.291 7.582 1.00 0.00 C ATOM 191 C GLY A 15 2.292 -6.633 6.542 1.00 0.00 C ATOM 192 O GLY A 15 2.556 -7.463 5.667 1.00 0.00 O ATOM 0 H GLY A 15 4.860 -6.421 6.158 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.491 -7.151 8.233 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.967 -5.479 8.209 1.00 0.00 H new ATOM 196 N PRO A 16 1.099 -6.019 6.601 1.00 0.00 N ATOM 197 CA PRO A 16 0.024 -6.287 5.653 1.00 0.00 C ATOM 198 C PRO A 16 0.334 -5.747 4.260 1.00 0.00 C ATOM 199 O PRO A 16 0.189 -4.559 3.993 1.00 0.00 O ATOM 200 CB PRO A 16 -1.199 -5.564 6.242 1.00 0.00 C ATOM 201 CG PRO A 16 -0.794 -5.171 7.619 1.00 0.00 C ATOM 202 CD PRO A 16 0.692 -5.013 7.588 1.00 0.00 C ATOM 0 HA PRO A 16 -0.130 -7.358 5.525 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.465 -4.691 5.646 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.072 -6.217 6.259 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.278 -4.241 7.917 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.090 -5.930 8.343 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.987 -4.008 7.288 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.140 -5.198 8.564 1.00 0.00 H new ATOM 210 N THR A 17 0.794 -6.613 3.402 1.00 0.00 N ATOM 211 CA THR A 17 1.147 -6.238 2.063 1.00 0.00 C ATOM 212 C THR A 17 0.013 -6.524 1.075 1.00 0.00 C ATOM 213 O THR A 17 -0.022 -5.982 -0.042 1.00 0.00 O ATOM 214 CB THR A 17 2.439 -6.957 1.652 1.00 0.00 C ATOM 215 OG1 THR A 17 2.370 -8.338 2.079 1.00 0.00 O ATOM 216 CG2 THR A 17 3.650 -6.289 2.288 1.00 0.00 C ATOM 0 H THR A 17 0.935 -7.601 3.612 1.00 0.00 H new ATOM 0 HA THR A 17 1.317 -5.162 2.039 1.00 0.00 H new ATOM 0 HB THR A 17 2.543 -6.905 0.568 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.192 -8.803 1.817 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.556 -6.813 1.984 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.705 -5.250 1.962 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.557 -6.324 3.373 1.00 0.00 H new ATOM 224 N VAL A 18 -0.923 -7.359 1.489 1.00 0.00 N ATOM 225 CA VAL A 18 -2.063 -7.703 0.663 1.00 0.00 C ATOM 226 C VAL A 18 -3.149 -6.655 0.851 1.00 0.00 C ATOM 227 O VAL A 18 -3.602 -6.416 1.974 1.00 0.00 O ATOM 228 CB VAL A 18 -2.627 -9.117 1.009 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.832 -9.464 0.140 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.545 -10.180 0.854 1.00 0.00 C ATOM 0 H VAL A 18 -0.914 -7.815 2.402 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.735 -7.727 -0.376 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.954 -9.095 2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.200 -10.455 0.407 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.620 -8.729 0.301 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.538 -9.457 -0.910 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.958 -11.158 1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.186 -10.186 -0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.717 -9.957 1.526 1.00 0.00 H new ATOM 240 N CYS A 19 -3.536 -6.025 -0.227 1.00 0.00 N ATOM 241 CA CYS A 19 -4.554 -4.997 -0.197 1.00 0.00 C ATOM 242 C CYS A 19 -5.941 -5.622 -0.262 1.00 0.00 C ATOM 243 O CYS A 19 -6.074 -6.821 -0.537 1.00 0.00 O ATOM 244 CB CYS A 19 -4.346 -4.019 -1.350 1.00 0.00 C ATOM 245 SG CYS A 19 -2.739 -3.163 -1.318 1.00 0.00 S ATOM 0 H CYS A 19 -3.155 -6.208 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.473 -4.447 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.439 -4.559 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.142 -3.275 -1.329 1.00 0.00 H new ATOM 250 N ALA A 20 -6.962 -4.826 0.014 1.00 0.00 N ATOM 251 CA ALA A 20 -8.347 -5.282 0.011 1.00 0.00 C ATOM 252 C ALA A 20 -8.823 -5.655 -1.392 1.00 0.00 C ATOM 253 O ALA A 20 -8.153 -5.341 -2.399 1.00 0.00 O ATOM 254 CB ALA A 20 -9.251 -4.218 0.620 1.00 0.00 C ATOM 0 H ALA A 20 -6.855 -3.839 0.248 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.400 -6.185 0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.283 -4.569 0.612 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.942 -4.022 1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.176 -3.300 0.037 1.00 0.00 H new ATOM 260 N SER A 21 -9.966 -6.311 -1.446 1.00 0.00 N ATOM 261 CA SER A 21 -10.572 -6.782 -2.671 1.00 0.00 C ATOM 262 C SER A 21 -10.759 -5.649 -3.689 1.00 0.00 C ATOM 263 O SER A 21 -11.504 -4.686 -3.445 1.00 0.00 O ATOM 264 CB SER A 21 -11.917 -7.408 -2.321 1.00 0.00 C ATOM 265 OG SER A 21 -11.755 -8.346 -1.258 1.00 0.00 O ATOM 0 H SER A 21 -10.512 -6.536 -0.614 1.00 0.00 H new ATOM 0 HA SER A 21 -9.914 -7.516 -3.136 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.624 -6.632 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.335 -7.906 -3.196 1.00 0.00 H new ATOM 0 HG SER A 21 -12.623 -8.743 -1.037 1.00 0.00 H new ATOM 271 N GLY A 22 -10.035 -5.738 -4.782 1.00 0.00 N ATOM 272 CA GLY A 22 -10.169 -4.777 -5.842 1.00 0.00 C ATOM 273 C GLY A 22 -9.125 -3.685 -5.784 1.00 0.00 C ATOM 274 O GLY A 22 -9.102 -2.801 -6.638 1.00 0.00 O ATOM 0 H GLY A 22 -9.347 -6.470 -4.956 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.098 -5.290 -6.801 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.161 -4.327 -5.794 1.00 0.00 H new ATOM 278 N THR A 23 -8.254 -3.730 -4.801 1.00 0.00 N ATOM 279 CA THR A 23 -7.256 -2.697 -4.674 1.00 0.00 C ATOM 280 C THR A 23 -5.863 -3.247 -4.928 1.00 0.00 C ATOM 281 O THR A 23 -5.535 -4.379 -4.529 1.00 0.00 O ATOM 282 CB THR A 23 -7.331 -1.971 -3.304 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.094 -2.877 -2.230 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.696 -1.351 -3.114 1.00 0.00 C ATOM 0 H THR A 23 -8.217 -4.459 -4.089 1.00 0.00 H new ATOM 0 HA THR A 23 -7.472 -1.952 -5.440 1.00 0.00 H new ATOM 0 HB THR A 23 -6.563 -1.198 -3.301 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.624 -3.690 -2.365 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.735 -0.845 -2.149 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.882 -0.630 -3.910 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.457 -2.130 -3.146 1.00 0.00 H new ATOM 292 N THR A 24 -5.057 -2.470 -5.582 1.00 0.00 N ATOM 293 CA THR A 24 -3.737 -2.889 -5.938 1.00 0.00 C ATOM 294 C THR A 24 -2.683 -2.063 -5.221 1.00 0.00 C ATOM 295 O THR A 24 -2.865 -0.876 -5.015 1.00 0.00 O ATOM 296 CB THR A 24 -3.538 -2.816 -7.463 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.953 -1.523 -7.988 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.297 -3.934 -8.167 1.00 0.00 C ATOM 0 H THR A 24 -5.296 -1.526 -5.885 1.00 0.00 H new ATOM 0 HA THR A 24 -3.620 -3.926 -5.622 1.00 0.00 H new ATOM 0 HB THR A 24 -2.473 -2.941 -7.659 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.532 -1.076 -7.336 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.139 -3.859 -9.243 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.934 -4.899 -7.813 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.361 -3.845 -7.949 1.00 0.00 H new ATOM 306 N CYS A 25 -1.616 -2.689 -4.824 1.00 0.00 N ATOM 307 CA CYS A 25 -0.548 -2.002 -4.144 1.00 0.00 C ATOM 308 C CYS A 25 0.328 -1.326 -5.174 1.00 0.00 C ATOM 309 O CYS A 25 0.980 -1.994 -5.972 1.00 0.00 O ATOM 310 CB CYS A 25 0.276 -2.989 -3.311 1.00 0.00 C ATOM 311 SG CYS A 25 1.665 -2.237 -2.394 1.00 0.00 S ATOM 0 H CYS A 25 -1.457 -3.687 -4.960 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.965 -1.255 -3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.385 -3.485 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.670 -3.761 -3.972 1.00 0.00 H new ATOM 316 N GLN A 26 0.310 -0.024 -5.200 1.00 0.00 N ATOM 317 CA GLN A 26 1.094 0.717 -6.153 1.00 0.00 C ATOM 318 C GLN A 26 2.008 1.665 -5.424 1.00 0.00 C ATOM 319 O GLN A 26 1.613 2.270 -4.433 1.00 0.00 O ATOM 320 CB GLN A 26 0.188 1.498 -7.094 1.00 0.00 C ATOM 321 CG GLN A 26 -0.816 0.634 -7.831 1.00 0.00 C ATOM 322 CD GLN A 26 -1.714 1.430 -8.736 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.321 2.468 -9.290 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.926 0.977 -8.886 1.00 0.00 N ATOM 0 H GLN A 26 -0.244 0.553 -4.567 1.00 0.00 H new ATOM 0 HA GLN A 26 1.687 0.017 -6.741 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.348 2.255 -6.522 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.804 2.025 -7.822 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.283 -0.113 -8.420 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.425 0.093 -7.106 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.212 0.119 -8.414 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.589 1.480 -9.476 1.00 0.00 H new ATOM 333 N VAL A 27 3.209 1.782 -5.891 1.00 0.00 N ATOM 334 CA VAL A 27 4.175 2.676 -5.305 1.00 0.00 C ATOM 335 C VAL A 27 3.778 4.109 -5.658 1.00 0.00 C ATOM 336 O VAL A 27 3.660 4.450 -6.827 1.00 0.00 O ATOM 337 CB VAL A 27 5.604 2.381 -5.837 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.625 3.297 -5.188 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.976 0.921 -5.603 1.00 0.00 C ATOM 0 H VAL A 27 3.557 1.260 -6.695 1.00 0.00 H new ATOM 0 HA VAL A 27 4.186 2.536 -4.224 1.00 0.00 H new ATOM 0 HB VAL A 27 5.608 2.572 -6.910 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.617 3.070 -5.578 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.376 4.335 -5.411 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.616 3.145 -4.109 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.981 0.736 -5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.947 0.705 -4.535 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.267 0.277 -6.123 1.00 0.00 H new ATOM 349 N LEU A 28 3.533 4.925 -4.669 1.00 0.00 N ATOM 350 CA LEU A 28 3.111 6.286 -4.920 1.00 0.00 C ATOM 351 C LEU A 28 4.343 7.185 -4.824 1.00 0.00 C ATOM 352 O LEU A 28 4.576 8.037 -5.676 1.00 0.00 O ATOM 353 CB LEU A 28 2.010 6.693 -3.900 1.00 0.00 C ATOM 354 CG LEU A 28 1.065 7.879 -4.261 1.00 0.00 C ATOM 355 CD1 LEU A 28 -0.034 8.005 -3.223 1.00 0.00 C ATOM 356 CD2 LEU A 28 1.805 9.205 -4.368 1.00 0.00 C ATOM 0 H LEU A 28 3.616 4.677 -3.683 1.00 0.00 H new ATOM 0 HA LEU A 28 2.676 6.387 -5.915 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.388 5.817 -3.716 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.503 6.936 -2.959 1.00 0.00 H new ATOM 0 HG LEU A 28 0.639 7.655 -5.239 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.688 8.837 -3.485 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.614 7.082 -3.193 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.409 8.187 -2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.099 9.996 -4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.280 9.434 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.566 9.135 -5.145 1.00 0.00 H new ATOM 368 N ASN A 29 5.135 6.952 -3.809 1.00 0.00 N ATOM 369 CA ASN A 29 6.367 7.683 -3.573 1.00 0.00 C ATOM 370 C ASN A 29 7.413 6.644 -3.228 1.00 0.00 C ATOM 371 O ASN A 29 7.028 5.521 -2.952 1.00 0.00 O ATOM 372 CB ASN A 29 6.232 8.686 -2.402 1.00 0.00 C ATOM 373 CG ASN A 29 5.161 9.732 -2.582 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.368 10.733 -3.265 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.053 9.567 -1.895 1.00 0.00 N ATOM 0 H ASN A 29 4.944 6.237 -3.107 1.00 0.00 H new ATOM 0 HA ASN A 29 6.630 8.265 -4.456 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.026 8.129 -1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.189 9.188 -2.260 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.328 10.284 -1.917 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.918 8.722 -1.340 1.00 0.00 H new ATOM 382 N PRO A 30 8.738 6.974 -3.212 1.00 0.00 N ATOM 383 CA PRO A 30 9.811 5.991 -2.923 1.00 0.00 C ATOM 384 C PRO A 30 9.532 5.100 -1.699 1.00 0.00 C ATOM 385 O PRO A 30 9.743 3.883 -1.747 1.00 0.00 O ATOM 386 CB PRO A 30 11.029 6.880 -2.677 1.00 0.00 C ATOM 387 CG PRO A 30 10.797 8.051 -3.559 1.00 0.00 C ATOM 388 CD PRO A 30 9.317 8.315 -3.506 1.00 0.00 C ATOM 0 HA PRO A 30 9.926 5.278 -3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.103 7.176 -1.631 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.957 6.366 -2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.362 8.918 -3.215 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.121 7.843 -4.579 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.066 9.040 -2.732 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.946 8.715 -4.450 1.00 0.00 H new ATOM 396 N TYR A 31 9.045 5.689 -0.620 1.00 0.00 N ATOM 397 CA TYR A 31 8.750 4.908 0.564 1.00 0.00 C ATOM 398 C TYR A 31 7.258 4.636 0.689 1.00 0.00 C ATOM 399 O TYR A 31 6.847 3.663 1.319 1.00 0.00 O ATOM 400 CB TYR A 31 9.223 5.637 1.832 1.00 0.00 C ATOM 401 CG TYR A 31 10.718 5.833 1.945 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.362 6.865 1.277 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.481 4.997 2.741 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.720 7.051 1.399 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.840 5.176 2.864 1.00 0.00 C ATOM 406 CZ TYR A 31 13.452 6.205 2.191 1.00 0.00 C ATOM 407 OH TYR A 31 14.813 6.393 2.324 1.00 0.00 O ATOM 0 H TYR A 31 8.849 6.687 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 31 9.282 3.962 0.462 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.741 6.614 1.871 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.880 5.078 2.702 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.788 7.533 0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.002 4.190 3.275 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.207 7.859 0.873 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.422 4.512 3.486 1.00 0.00 H new ATOM 0 HH TYR A 31 15.181 5.708 2.921 1.00 0.00 H new ATOM 417 N TYR A 32 6.445 5.475 0.109 1.00 0.00 N ATOM 418 CA TYR A 32 5.024 5.295 0.250 1.00 0.00 C ATOM 419 C TYR A 32 4.408 4.487 -0.898 1.00 0.00 C ATOM 420 O TYR A 32 4.350 4.956 -2.030 1.00 0.00 O ATOM 421 CB TYR A 32 4.308 6.639 0.408 1.00 0.00 C ATOM 422 CG TYR A 32 2.870 6.496 0.845 1.00 0.00 C ATOM 423 CD1 TYR A 32 1.831 6.739 -0.029 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.557 6.092 2.136 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.527 6.586 0.364 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.246 5.942 2.538 1.00 0.00 C ATOM 427 CZ TYR A 32 0.237 6.189 1.648 1.00 0.00 C ATOM 428 OH TYR A 32 -1.073 6.023 2.030 1.00 0.00 O ATOM 0 H TYR A 32 6.732 6.275 -0.455 1.00 0.00 H new ATOM 0 HA TYR A 32 4.880 4.713 1.160 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.844 7.246 1.137 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.342 7.176 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.048 7.055 -1.039 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.353 5.892 2.837 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.273 6.777 -0.335 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.018 5.632 3.547 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.107 5.739 2.967 1.00 0.00 H new ATOM 438 N SER A 33 3.906 3.327 -0.594 1.00 0.00 N ATOM 439 CA SER A 33 3.165 2.538 -1.553 1.00 0.00 C ATOM 440 C SER A 33 1.743 2.477 -1.051 1.00 0.00 C ATOM 441 O SER A 33 1.539 2.271 0.135 1.00 0.00 O ATOM 442 CB SER A 33 3.753 1.136 -1.675 1.00 0.00 C ATOM 443 OG SER A 33 5.125 1.191 -2.021 1.00 0.00 O ATOM 0 H SER A 33 3.995 2.894 0.325 1.00 0.00 H new ATOM 0 HA SER A 33 3.213 2.987 -2.545 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.633 0.604 -0.731 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.206 0.572 -2.431 1.00 0.00 H new ATOM 0 HG SER A 33 5.477 0.281 -2.108 1.00 0.00 H new ATOM 449 N GLN A 34 0.788 2.650 -1.910 1.00 0.00 N ATOM 450 CA GLN A 34 -0.581 2.759 -1.493 1.00 0.00 C ATOM 451 C GLN A 34 -1.476 1.805 -2.276 1.00 0.00 C ATOM 452 O GLN A 34 -1.245 1.557 -3.461 1.00 0.00 O ATOM 453 CB GLN A 34 -1.034 4.210 -1.677 1.00 0.00 C ATOM 454 CG GLN A 34 -2.448 4.491 -1.234 1.00 0.00 C ATOM 455 CD GLN A 34 -2.811 5.958 -1.311 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.288 6.437 -2.327 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.607 6.668 -0.239 1.00 0.00 N ATOM 0 H GLN A 34 0.931 2.720 -2.918 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.662 2.479 -0.443 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.358 4.860 -1.122 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.938 4.475 -2.730 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.138 3.919 -1.854 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.578 4.144 -0.209 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.206 6.233 0.592 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.848 7.659 -0.230 1.00 0.00 H new ATOM 466 N CYS A 35 -2.459 1.237 -1.598 1.00 0.00 N ATOM 467 CA CYS A 35 -3.426 0.397 -2.242 1.00 0.00 C ATOM 468 C CYS A 35 -4.437 1.262 -2.972 1.00 0.00 C ATOM 469 O CYS A 35 -5.147 2.069 -2.344 1.00 0.00 O ATOM 470 CB CYS A 35 -4.157 -0.472 -1.232 1.00 0.00 C ATOM 471 SG CYS A 35 -3.091 -1.509 -0.189 1.00 0.00 S ATOM 0 H CYS A 35 -2.600 1.350 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.902 -0.251 -2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.754 0.173 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.852 -1.118 -1.768 1.00 0.00 H new ATOM 476 N LEU A 36 -4.486 1.105 -4.263 1.00 0.00 N ATOM 477 CA LEU A 36 -5.387 1.808 -5.126 1.00 0.00 C ATOM 478 C LEU A 36 -6.293 0.803 -5.800 1.00 0.00 C ATOM 479 O LEU A 36 -7.499 0.788 -5.483 1.00 0.00 O ATOM 480 CB LEU A 36 -4.619 2.635 -6.164 1.00 0.00 C ATOM 481 CG LEU A 36 -3.737 3.759 -5.603 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.957 4.434 -6.715 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.587 4.785 -4.864 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.780 -0.047 -6.583 1.00 0.00 O ATOM 0 H LEU A 36 -3.875 0.458 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.986 2.504 -4.539 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.990 1.961 -6.745 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.338 3.074 -6.855 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.030 3.317 -4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.338 5.227 -6.296 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.320 3.701 -7.210 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.651 4.860 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.946 5.575 -4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.316 5.216 -5.550 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.109 4.299 -4.039 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 8.873 -4.472 9.867 1.00 0.00 C HETATM 498 C2 MAN A 101 8.577 -3.838 11.252 1.00 0.00 C HETATM 499 C3 MAN A 101 9.851 -3.371 11.920 1.00 0.00 C HETATM 500 C4 MAN A 101 10.592 -2.331 11.036 1.00 0.00 C HETATM 501 C5 MAN A 101 10.256 -2.538 9.539 1.00 0.00 C HETATM 502 C6 MAN A 101 11.354 -2.060 8.608 1.00 0.00 C HETATM 503 O2 MAN A 101 8.005 -4.831 12.072 1.00 0.00 O HETATM 504 O3 MAN A 101 10.674 -4.482 12.222 1.00 0.00 O HETATM 505 O4 MAN A 101 10.223 -1.025 11.430 1.00 0.00 O HETATM 506 O5 MAN A 101 10.086 -3.931 9.296 1.00 0.00 O HETATM 507 O6 MAN A 101 12.550 -2.819 8.780 1.00 0.00 O HETATM 0 HO6 MAN A 101 12.330 -3.693 9.165 1.00 0.00 H new HETATM 0 HO4 MAN A 101 10.693 -0.370 10.872 1.00 0.00 H new HETATM 0 HO3 MAN A 101 11.497 -4.171 12.653 1.00 0.00 H new HETATM 0 HO2 MAN A 101 8.716 -5.330 12.526 1.00 0.00 H new HETATM 0 H62 MAN A 101 11.017 -2.139 7.575 1.00 0.00 H new HETATM 0 H61 MAN A 101 11.560 -1.006 8.796 1.00 0.00 H new HETATM 0 H5 MAN A 101 9.355 -1.958 9.339 1.00 0.00 H new HETATM 0 H4 MAN A 101 11.665 -2.467 11.170 1.00 0.00 H new HETATM 0 H3 MAN A 101 9.597 -2.873 12.856 1.00 0.00 H new HETATM 0 H2 MAN A 101 7.912 -2.985 11.113 1.00 0.00 H new