USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=18 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 165:sc= -0.292 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.79 X(o=-2.1,f=-1.9!) USER MOD Set 2.1: A 24 THR OG1 : rot -46:sc= 0.91 USER MOD Set 2.2: A 26 GLN :FLIP amide:sc= -0.619 F(o=-1.3!,f=0.29) USER MOD Single : A 1 THR N :NH3+ 143:sc= 0.171 (180deg=0.0203) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0887 USER MOD Single : A 2 GLN : amide:sc= -2.48! C(o=-2.5!,f=-6.8!) USER MOD Single : A 3 SER OG : rot 31:sc= 0.054 USER MOD Single : A 4 HIS : no HD1:sc= -0.309 X(o=-0.31,f=0.022) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.351 K(o=0.35,f=-0.59) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0027 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0588 USER MOD Single : A 23 THR OG1 : rot -42:sc= 0.765 USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) 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 -57:sc= 1.4 USER MOD Single : A 101 MAN O3 : rot 34:sc= 0.0646 USER MOD Single : A 101 MAN O4 : rot 26:sc= 0.00491 USER MOD Single : A 101 MAN O6 : rot -85:sc= 0.852 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.335 -8.061 5.839 1.00 0.00 N ATOM 2 CA THR A 1 -5.590 -7.343 4.624 1.00 0.00 C ATOM 3 C THR A 1 -5.483 -5.841 4.894 1.00 0.00 C ATOM 4 O THR A 1 -6.165 -5.306 5.774 1.00 0.00 O ATOM 5 CB THR A 1 -6.999 -7.691 4.136 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.151 -9.119 4.166 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.214 -7.202 2.718 1.00 0.00 C ATOM 0 H1 THR A 1 -5.955 -8.895 5.886 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.341 -8.367 5.859 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.524 -7.443 6.654 1.00 0.00 H new ATOM 0 HA THR A 1 -4.862 -7.618 3.861 1.00 0.00 H new ATOM 0 HB THR A 1 -7.730 -7.208 4.784 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.050 -9.359 3.858 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.222 -7.461 2.393 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.088 -6.120 2.683 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.487 -7.673 2.056 1.00 0.00 H new ATOM 17 N GLN A 2 -4.640 -5.170 4.151 1.00 0.00 N ATOM 18 CA GLN A 2 -4.433 -3.758 4.325 1.00 0.00 C ATOM 19 C GLN A 2 -5.437 -3.034 3.395 1.00 0.00 C ATOM 20 O GLN A 2 -5.634 -3.438 2.245 1.00 0.00 O ATOM 21 CB GLN A 2 -2.946 -3.425 4.029 1.00 0.00 C ATOM 22 CG GLN A 2 -2.406 -2.187 4.763 1.00 0.00 C ATOM 23 CD GLN A 2 -2.973 -0.881 4.267 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.149 0.064 5.027 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.214 -0.791 2.996 1.00 0.00 N ATOM 0 H GLN A 2 -4.079 -5.588 3.409 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.618 -3.422 5.345 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.334 -4.286 4.299 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.828 -3.274 2.956 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.624 -2.285 5.827 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.321 -2.162 4.661 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.057 -1.596 2.389 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.560 0.084 2.603 1.00 0.00 H new ATOM 34 N SER A 3 -6.070 -2.006 3.902 1.00 0.00 N ATOM 35 CA SER A 3 -7.189 -1.369 3.232 1.00 0.00 C ATOM 36 C SER A 3 -6.830 -0.247 2.220 1.00 0.00 C ATOM 37 O SER A 3 -5.680 0.217 2.122 1.00 0.00 O ATOM 38 CB SER A 3 -8.143 -0.869 4.300 1.00 0.00 C ATOM 39 OG SER A 3 -7.417 -0.199 5.329 1.00 0.00 O ATOM 0 H SER A 3 -5.826 -1.581 4.796 1.00 0.00 H new ATOM 0 HA SER A 3 -7.650 -2.126 2.597 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.873 -0.191 3.858 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.700 -1.706 4.722 1.00 0.00 H new ATOM 0 HG SER A 3 -6.620 0.222 4.946 1.00 0.00 H new ATOM 45 N HIS A 4 -7.851 0.166 1.472 1.00 0.00 N ATOM 46 CA HIS A 4 -7.783 1.216 0.465 1.00 0.00 C ATOM 47 C HIS A 4 -7.351 2.530 1.114 1.00 0.00 C ATOM 48 O HIS A 4 -7.899 2.918 2.141 1.00 0.00 O ATOM 49 CB HIS A 4 -9.172 1.366 -0.186 1.00 0.00 C ATOM 50 CG HIS A 4 -9.253 2.329 -1.337 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.271 3.226 -1.484 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.472 2.478 -2.425 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.119 3.883 -2.606 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.034 3.451 -3.200 1.00 0.00 N ATOM 0 H HIS A 4 -8.783 -0.239 1.556 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.051 0.956 -0.299 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.498 0.385 -0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.879 1.684 0.580 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.568 1.929 -2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.778 4.653 -2.980 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.670 3.786 -4.092 1.00 0.00 H new ATOM 63 N TYR A 5 -6.355 3.179 0.500 1.00 0.00 N ATOM 64 CA TYR A 5 -5.734 4.434 0.989 1.00 0.00 C ATOM 65 C TYR A 5 -4.736 4.204 2.114 1.00 0.00 C ATOM 66 O TYR A 5 -4.188 5.151 2.676 1.00 0.00 O ATOM 67 CB TYR A 5 -6.735 5.550 1.349 1.00 0.00 C ATOM 68 CG TYR A 5 -7.342 6.266 0.168 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.564 7.082 -0.642 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.684 6.150 -0.125 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.108 7.759 -1.712 1.00 0.00 C ATOM 72 CE2 TYR A 5 -9.238 6.822 -1.195 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.446 7.622 -1.985 1.00 0.00 C ATOM 74 OH TYR A 5 -8.999 8.286 -3.056 1.00 0.00 O ATOM 0 H TYR A 5 -5.943 2.846 -0.371 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.181 4.801 0.125 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.539 5.118 1.945 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.229 6.282 1.978 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.511 7.188 -0.429 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.311 5.524 0.492 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.487 8.391 -2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.291 6.720 -1.412 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.956 8.080 -3.110 1.00 0.00 H new ATOM 84 N GLY A 6 -4.451 2.966 2.395 1.00 0.00 N ATOM 85 CA GLY A 6 -3.459 2.664 3.382 1.00 0.00 C ATOM 86 C GLY A 6 -2.144 2.346 2.723 1.00 0.00 C ATOM 87 O GLY A 6 -2.122 1.973 1.527 1.00 0.00 O ATOM 0 H GLY A 6 -4.888 2.155 1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.339 3.511 4.058 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.784 1.817 3.987 1.00 0.00 H new ATOM 91 N GLN A 7 -1.063 2.480 3.467 1.00 0.00 N ATOM 92 CA GLN A 7 0.257 2.204 2.965 1.00 0.00 C ATOM 93 C GLN A 7 0.443 0.695 2.916 1.00 0.00 C ATOM 94 O GLN A 7 0.463 0.034 3.941 1.00 0.00 O ATOM 95 CB GLN A 7 1.321 2.880 3.852 1.00 0.00 C ATOM 96 CG GLN A 7 2.765 2.703 3.383 1.00 0.00 C ATOM 97 CD GLN A 7 3.757 3.427 4.282 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.521 3.601 5.475 1.00 0.00 O ATOM 99 NE2 GLN A 7 4.871 3.842 3.731 1.00 0.00 N ATOM 0 H GLN A 7 -1.082 2.785 4.440 1.00 0.00 H new ATOM 0 HA GLN A 7 0.375 2.611 1.961 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.101 3.946 3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.233 2.484 4.864 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.009 1.641 3.358 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.862 3.077 2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.039 3.683 2.738 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.570 4.324 4.296 1.00 0.00 H new ATOM 108 N CYS A 8 0.555 0.169 1.722 1.00 0.00 N ATOM 109 CA CYS A 8 0.619 -1.270 1.507 1.00 0.00 C ATOM 110 C CYS A 8 2.004 -1.831 1.709 1.00 0.00 C ATOM 111 O CYS A 8 2.168 -3.027 1.896 1.00 0.00 O ATOM 112 CB CYS A 8 0.133 -1.614 0.115 1.00 0.00 C ATOM 113 SG CYS A 8 0.970 -0.690 -1.216 1.00 0.00 S ATOM 0 H CYS A 8 0.605 0.720 0.865 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.030 -1.726 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.274 -2.681 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.938 -1.421 0.058 1.00 0.00 H new ATOM 118 N GLY A 9 3.005 -1.006 1.616 1.00 0.00 N ATOM 119 CA GLY A 9 4.319 -1.516 1.830 1.00 0.00 C ATOM 120 C GLY A 9 5.325 -1.001 0.876 1.00 0.00 C ATOM 121 O GLY A 9 5.575 -1.599 -0.179 1.00 0.00 O ATOM 0 H GLY A 9 2.940 -0.011 1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.634 -1.268 2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.291 -2.604 1.762 1.00 0.00 H new ATOM 125 N GLY A 10 5.883 0.111 1.220 1.00 0.00 N ATOM 126 CA GLY A 10 6.972 0.641 0.478 1.00 0.00 C ATOM 127 C GLY A 10 8.211 0.363 1.256 1.00 0.00 C ATOM 128 O GLY A 10 8.168 -0.446 2.201 1.00 0.00 O ATOM 0 H GLY A 10 5.597 0.675 2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.026 0.181 -0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.847 1.713 0.323 1.00 0.00 H new ATOM 132 N ILE A 11 9.295 0.994 0.924 1.00 0.00 N ATOM 133 CA ILE A 11 10.510 0.814 1.686 1.00 0.00 C ATOM 134 C ILE A 11 10.296 1.359 3.107 1.00 0.00 C ATOM 135 O ILE A 11 9.938 2.520 3.295 1.00 0.00 O ATOM 136 CB ILE A 11 11.723 1.499 1.007 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.899 0.947 -0.417 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.995 1.264 1.832 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.976 1.632 -1.226 1.00 0.00 C ATOM 0 H ILE A 11 9.372 1.637 0.136 1.00 0.00 H new ATOM 0 HA ILE A 11 10.738 -0.251 1.733 1.00 0.00 H new ATOM 0 HB ILE A 11 11.542 2.572 0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.130 -0.116 -0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.951 1.037 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.840 1.750 1.344 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.863 1.681 2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.187 0.194 1.908 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.031 1.179 -2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.739 2.691 -1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.936 1.520 -0.722 1.00 0.00 H new ATOM 151 N GLY A 12 10.410 0.485 4.072 1.00 0.00 N ATOM 152 CA GLY A 12 10.237 0.859 5.448 1.00 0.00 C ATOM 153 C GLY A 12 8.982 0.254 6.036 1.00 0.00 C ATOM 154 O GLY A 12 8.922 -0.024 7.227 1.00 0.00 O ATOM 0 H GLY A 12 10.624 -0.501 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.103 0.535 6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.190 1.945 5.527 1.00 0.00 H new ATOM 158 N TYR A 13 8.001 -0.016 5.197 1.00 0.00 N ATOM 159 CA TYR A 13 6.758 -0.585 5.674 1.00 0.00 C ATOM 160 C TYR A 13 6.691 -2.039 5.282 1.00 0.00 C ATOM 161 O TYR A 13 6.705 -2.379 4.095 1.00 0.00 O ATOM 162 CB TYR A 13 5.530 0.173 5.132 1.00 0.00 C ATOM 163 CG TYR A 13 4.182 -0.305 5.702 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.568 0.381 6.739 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.529 -1.432 5.199 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.349 -0.034 7.250 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.323 -1.853 5.705 1.00 0.00 C ATOM 168 CZ TYR A 13 1.733 -1.150 6.730 1.00 0.00 C ATOM 169 OH TYR A 13 0.507 -1.554 7.226 1.00 0.00 O ATOM 0 H TYR A 13 8.040 0.148 4.191 1.00 0.00 H new ATOM 0 HA TYR A 13 6.738 -0.493 6.760 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.647 1.234 5.352 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.507 0.073 4.047 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.048 1.254 7.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.983 -1.987 4.392 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.883 0.516 8.054 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.841 -2.731 5.300 1.00 0.00 H new ATOM 0 HH TYR A 13 0.210 -2.358 6.750 1.00 0.00 H new ATOM 179 N SER A 14 6.686 -2.877 6.261 1.00 0.00 N ATOM 180 CA SER A 14 6.586 -4.302 6.090 1.00 0.00 C ATOM 181 C SER A 14 5.419 -4.794 6.931 1.00 0.00 C ATOM 182 O SER A 14 4.939 -4.059 7.808 1.00 0.00 O ATOM 183 CB SER A 14 7.925 -5.003 6.487 1.00 0.00 C ATOM 184 OG SER A 14 8.978 -4.856 5.459 1.00 0.00 O ATOM 0 H SER A 14 6.753 -2.589 7.237 1.00 0.00 H new ATOM 0 HA SER A 14 6.407 -4.549 5.044 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.283 -4.586 7.428 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.737 -6.063 6.659 1.00 0.00 H new ATOM 189 N GLY A 15 4.937 -5.981 6.655 1.00 0.00 N ATOM 190 CA GLY A 15 3.815 -6.501 7.394 1.00 0.00 C ATOM 191 C GLY A 15 2.606 -6.657 6.500 1.00 0.00 C ATOM 192 O GLY A 15 2.671 -7.423 5.522 1.00 0.00 O ATOM 0 H GLY A 15 5.301 -6.600 5.930 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.077 -7.465 7.830 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.577 -5.832 8.221 1.00 0.00 H new ATOM 196 N PRO A 16 1.487 -5.933 6.776 1.00 0.00 N ATOM 197 CA PRO A 16 0.279 -6.004 5.956 1.00 0.00 C ATOM 198 C PRO A 16 0.530 -5.437 4.567 1.00 0.00 C ATOM 199 O PRO A 16 0.543 -4.225 4.366 1.00 0.00 O ATOM 200 CB PRO A 16 -0.748 -5.148 6.721 1.00 0.00 C ATOM 201 CG PRO A 16 -0.176 -5.012 8.085 1.00 0.00 C ATOM 202 CD PRO A 16 1.307 -4.993 7.889 1.00 0.00 C ATOM 0 HA PRO A 16 -0.061 -7.028 5.805 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.884 -4.175 6.249 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.726 -5.629 6.747 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.521 -4.097 8.567 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.478 -5.842 8.723 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.672 -3.996 7.642 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.840 -5.315 8.784 1.00 0.00 H new ATOM 210 N THR A 17 0.786 -6.316 3.642 1.00 0.00 N ATOM 211 CA THR A 17 1.126 -5.944 2.300 1.00 0.00 C ATOM 212 C THR A 17 0.029 -6.334 1.311 1.00 0.00 C ATOM 213 O THR A 17 -0.048 -5.798 0.201 1.00 0.00 O ATOM 214 CB THR A 17 2.468 -6.597 1.921 1.00 0.00 C ATOM 215 OG1 THR A 17 2.455 -7.983 2.342 1.00 0.00 O ATOM 216 CG2 THR A 17 3.632 -5.875 2.600 1.00 0.00 C ATOM 0 H THR A 17 0.764 -7.323 3.801 1.00 0.00 H new ATOM 0 HA THR A 17 1.223 -4.859 2.251 1.00 0.00 H new ATOM 0 HB THR A 17 2.599 -6.530 0.841 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.306 -8.406 2.102 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.570 -6.353 2.318 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.647 -4.832 2.284 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.510 -5.925 3.682 1.00 0.00 H new ATOM 224 N VAL A 18 -0.825 -7.250 1.728 1.00 0.00 N ATOM 225 CA VAL A 18 -1.919 -7.710 0.903 1.00 0.00 C ATOM 226 C VAL A 18 -3.064 -6.711 0.974 1.00 0.00 C ATOM 227 O VAL A 18 -3.650 -6.506 2.044 1.00 0.00 O ATOM 228 CB VAL A 18 -2.418 -9.115 1.357 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.594 -9.585 0.510 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.284 -10.133 1.295 1.00 0.00 C ATOM 0 H VAL A 18 -0.778 -7.693 2.646 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.562 -7.793 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.757 -9.028 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.919 -10.568 0.852 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.417 -8.877 0.606 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.288 -9.647 -0.534 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.652 -11.108 1.616 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.914 -10.203 0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.475 -9.816 1.953 1.00 0.00 H new ATOM 240 N CYS A 19 -3.350 -6.072 -0.131 1.00 0.00 N ATOM 241 CA CYS A 19 -4.435 -5.116 -0.195 1.00 0.00 C ATOM 242 C CYS A 19 -5.755 -5.850 -0.421 1.00 0.00 C ATOM 243 O CYS A 19 -5.770 -7.046 -0.789 1.00 0.00 O ATOM 244 CB CYS A 19 -4.202 -4.086 -1.316 1.00 0.00 C ATOM 245 SG CYS A 19 -2.641 -3.158 -1.182 1.00 0.00 S ATOM 0 H CYS A 19 -2.844 -6.195 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.477 -4.578 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.221 -4.603 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.031 -3.378 -1.319 1.00 0.00 H new ATOM 250 N ALA A 20 -6.849 -5.162 -0.202 1.00 0.00 N ATOM 251 CA ALA A 20 -8.161 -5.736 -0.391 1.00 0.00 C ATOM 252 C ALA A 20 -8.425 -5.978 -1.872 1.00 0.00 C ATOM 253 O ALA A 20 -7.809 -5.326 -2.741 1.00 0.00 O ATOM 254 CB ALA A 20 -9.211 -4.819 0.191 1.00 0.00 C ATOM 0 H ALA A 20 -6.856 -4.191 0.111 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.206 -6.695 0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.198 -5.257 0.045 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.027 -4.686 1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.166 -3.851 -0.309 1.00 0.00 H new ATOM 260 N SER A 21 -9.284 -6.911 -2.165 1.00 0.00 N ATOM 261 CA SER A 21 -9.648 -7.219 -3.514 1.00 0.00 C ATOM 262 C SER A 21 -10.320 -6.010 -4.163 1.00 0.00 C ATOM 263 O SER A 21 -11.315 -5.486 -3.649 1.00 0.00 O ATOM 264 CB SER A 21 -10.543 -8.450 -3.508 1.00 0.00 C ATOM 265 OG SER A 21 -11.462 -8.386 -2.419 1.00 0.00 O ATOM 0 H SER A 21 -9.755 -7.484 -1.465 1.00 0.00 H new ATOM 0 HA SER A 21 -8.764 -7.445 -4.111 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.088 -8.517 -4.450 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.934 -9.351 -3.427 1.00 0.00 H new ATOM 0 HG SER A 21 -12.034 -9.182 -2.426 1.00 0.00 H new ATOM 271 N GLY A 22 -9.725 -5.533 -5.232 1.00 0.00 N ATOM 272 CA GLY A 22 -10.232 -4.373 -5.905 1.00 0.00 C ATOM 273 C GLY A 22 -9.315 -3.187 -5.722 1.00 0.00 C ATOM 274 O GLY A 22 -9.531 -2.126 -6.304 1.00 0.00 O ATOM 0 H GLY A 22 -8.887 -5.936 -5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.345 -4.587 -6.968 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.223 -4.132 -5.521 1.00 0.00 H new ATOM 278 N THR A 23 -8.303 -3.350 -4.899 1.00 0.00 N ATOM 279 CA THR A 23 -7.333 -2.302 -4.683 1.00 0.00 C ATOM 280 C THR A 23 -5.963 -2.844 -5.010 1.00 0.00 C ATOM 281 O THR A 23 -5.721 -4.035 -4.856 1.00 0.00 O ATOM 282 CB THR A 23 -7.364 -1.753 -3.225 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.080 -2.789 -2.274 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.718 -1.150 -2.907 1.00 0.00 C ATOM 0 H THR A 23 -8.131 -4.203 -4.367 1.00 0.00 H new ATOM 0 HA THR A 23 -7.580 -1.464 -5.335 1.00 0.00 H new ATOM 0 HB THR A 23 -6.596 -0.983 -3.153 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.553 -3.608 -2.531 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.717 -0.773 -1.884 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.922 -0.330 -3.596 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.490 -1.913 -3.012 1.00 0.00 H new ATOM 292 N THR A 24 -5.092 -2.023 -5.482 1.00 0.00 N ATOM 293 CA THR A 24 -3.782 -2.476 -5.833 1.00 0.00 C ATOM 294 C THR A 24 -2.725 -1.724 -5.070 1.00 0.00 C ATOM 295 O THR A 24 -2.838 -0.514 -4.882 1.00 0.00 O ATOM 296 CB THR A 24 -3.541 -2.320 -7.347 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.833 -0.975 -7.758 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.409 -3.274 -8.129 1.00 0.00 C ATOM 0 H THR A 24 -5.259 -1.029 -5.636 1.00 0.00 H new ATOM 0 HA THR A 24 -3.716 -3.531 -5.568 1.00 0.00 H new ATOM 0 HB THR A 24 -2.494 -2.547 -7.546 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.687 -0.692 -7.369 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.222 -3.146 -9.195 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.175 -4.299 -7.840 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.458 -3.068 -7.918 1.00 0.00 H new ATOM 306 N CYS A 25 -1.738 -2.430 -4.591 1.00 0.00 N ATOM 307 CA CYS A 25 -0.618 -1.804 -3.950 1.00 0.00 C ATOM 308 C CYS A 25 0.183 -1.080 -5.013 1.00 0.00 C ATOM 309 O CYS A 25 0.857 -1.713 -5.843 1.00 0.00 O ATOM 310 CB CYS A 25 0.258 -2.840 -3.231 1.00 0.00 C ATOM 311 SG CYS A 25 1.731 -2.132 -2.410 1.00 0.00 S ATOM 0 H CYS A 25 -1.688 -3.448 -4.634 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.971 -1.101 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.347 -3.357 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.583 -3.589 -3.953 1.00 0.00 H new ATOM 316 N GLN A 26 0.042 0.214 -5.054 1.00 0.00 N ATOM 317 CA GLN A 26 0.712 1.015 -6.027 1.00 0.00 C ATOM 318 C GLN A 26 1.795 1.848 -5.387 1.00 0.00 C ATOM 319 O GLN A 26 1.581 2.501 -4.354 1.00 0.00 O ATOM 320 CB GLN A 26 -0.279 1.866 -6.834 1.00 0.00 C ATOM 321 CG GLN A 26 -1.152 1.036 -7.775 1.00 0.00 C ATOM 322 CD GLN A 26 -2.140 1.862 -8.582 1.00 0.00 C ATOM 323 OE1 GLN A 26 -3.351 1.966 -8.106 1.00 0.00 O flip ATOM 324 NE2 GLN A 26 -1.816 2.351 -9.666 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.545 0.742 -4.408 1.00 0.00 H new ATOM 0 HA GLN A 26 1.198 0.347 -6.738 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.919 2.418 -6.146 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.274 2.603 -7.416 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.509 0.484 -8.460 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.702 0.298 -7.190 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.860 2.249 -10.006 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.504 2.857 -10.223 1.00 0.00 H new ATOM 333 N VAL A 27 2.959 1.781 -5.978 1.00 0.00 N ATOM 334 CA VAL A 27 4.125 2.492 -5.508 1.00 0.00 C ATOM 335 C VAL A 27 4.051 3.928 -6.001 1.00 0.00 C ATOM 336 O VAL A 27 4.134 4.191 -7.212 1.00 0.00 O ATOM 337 CB VAL A 27 5.429 1.815 -6.031 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.672 2.540 -5.540 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.475 0.347 -5.625 1.00 0.00 C ATOM 0 H VAL A 27 3.129 1.222 -6.814 1.00 0.00 H new ATOM 0 HA VAL A 27 4.147 2.472 -4.418 1.00 0.00 H new ATOM 0 HB VAL A 27 5.415 1.877 -7.119 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.561 2.040 -5.925 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.655 3.571 -5.893 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.693 2.530 -4.450 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.393 -0.106 -6.000 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.450 0.269 -4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.615 -0.174 -6.046 1.00 0.00 H new ATOM 349 N LEU A 28 3.842 4.837 -5.091 1.00 0.00 N ATOM 350 CA LEU A 28 3.714 6.238 -5.433 1.00 0.00 C ATOM 351 C LEU A 28 5.037 6.954 -5.192 1.00 0.00 C ATOM 352 O LEU A 28 5.363 7.929 -5.850 1.00 0.00 O ATOM 353 CB LEU A 28 2.578 6.863 -4.617 1.00 0.00 C ATOM 354 CG LEU A 28 1.182 6.244 -4.829 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.168 6.869 -3.892 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.727 6.409 -6.270 1.00 0.00 C ATOM 0 H LEU A 28 3.755 4.636 -4.095 1.00 0.00 H new ATOM 0 HA LEU A 28 3.469 6.340 -6.490 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.831 6.788 -3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.524 7.925 -4.857 1.00 0.00 H new ATOM 0 HG LEU A 28 1.255 5.179 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.809 6.417 -4.060 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.474 6.700 -2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.109 7.941 -4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.260 5.964 -6.393 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.680 7.469 -6.518 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.434 5.912 -6.934 1.00 0.00 H new ATOM 368 N ASN A 29 5.783 6.446 -4.243 1.00 0.00 N ATOM 369 CA ASN A 29 7.118 6.924 -3.904 1.00 0.00 C ATOM 370 C ASN A 29 7.879 5.693 -3.492 1.00 0.00 C ATOM 371 O ASN A 29 7.243 4.679 -3.250 1.00 0.00 O ATOM 372 CB ASN A 29 7.106 7.928 -2.718 1.00 0.00 C ATOM 373 CG ASN A 29 6.389 9.235 -2.995 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.123 9.296 -2.676 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 6.988 10.199 -3.468 1.00 0.00 N flip ATOM 0 H ASN A 29 5.477 5.665 -3.663 1.00 0.00 H new ATOM 0 HA ASN A 29 7.558 7.450 -4.751 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.637 7.448 -1.859 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.136 8.148 -2.437 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.976 10.118 -3.706 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.496 11.079 -3.622 1.00 0.00 H new ATOM 382 N PRO A 30 9.222 5.724 -3.390 1.00 0.00 N ATOM 383 CA PRO A 30 9.994 4.537 -2.995 1.00 0.00 C ATOM 384 C PRO A 30 9.534 3.961 -1.652 1.00 0.00 C ATOM 385 O PRO A 30 9.443 2.738 -1.470 1.00 0.00 O ATOM 386 CB PRO A 30 11.429 5.061 -2.886 1.00 0.00 C ATOM 387 CG PRO A 30 11.464 6.235 -3.799 1.00 0.00 C ATOM 388 CD PRO A 30 10.107 6.869 -3.693 1.00 0.00 C ATOM 0 HA PRO A 30 9.877 3.723 -3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.671 5.346 -1.862 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.153 4.303 -3.185 1.00 0.00 H new ATOM 0 HG2 PRO A 30 12.247 6.935 -3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.675 5.929 -4.824 1.00 0.00 H new ATOM 0 HD2 PRO A 30 10.075 7.622 -2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.821 7.365 -4.620 1.00 0.00 H new ATOM 396 N TYR A 31 9.207 4.834 -0.722 1.00 0.00 N ATOM 397 CA TYR A 31 8.800 4.379 0.584 1.00 0.00 C ATOM 398 C TYR A 31 7.273 4.409 0.705 1.00 0.00 C ATOM 399 O TYR A 31 6.675 3.633 1.463 1.00 0.00 O ATOM 400 CB TYR A 31 9.395 5.307 1.656 1.00 0.00 C ATOM 401 CG TYR A 31 10.894 5.559 1.551 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.804 4.823 2.293 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.388 6.553 0.716 1.00 0.00 C ATOM 404 CE1 TYR A 31 13.160 5.071 2.206 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.735 6.804 0.620 1.00 0.00 C ATOM 406 CZ TYR A 31 13.619 6.063 1.365 1.00 0.00 C ATOM 407 OH TYR A 31 14.973 6.319 1.276 1.00 0.00 O ATOM 0 H TYR A 31 9.215 5.846 -0.846 1.00 0.00 H new ATOM 0 HA TYR A 31 9.156 3.358 0.725 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.879 6.266 1.607 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.184 4.881 2.637 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.447 4.043 2.950 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.698 7.141 0.129 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.857 4.491 2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.097 7.580 -0.038 1.00 0.00 H new ATOM 0 HH TYR A 31 15.127 7.047 0.638 1.00 0.00 H new ATOM 417 N TYR A 32 6.639 5.278 -0.048 1.00 0.00 N ATOM 418 CA TYR A 32 5.205 5.383 0.013 1.00 0.00 C ATOM 419 C TYR A 32 4.522 4.539 -1.057 1.00 0.00 C ATOM 420 O TYR A 32 4.593 4.849 -2.250 1.00 0.00 O ATOM 421 CB TYR A 32 4.762 6.842 -0.068 1.00 0.00 C ATOM 422 CG TYR A 32 3.303 7.065 0.239 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.829 6.946 1.536 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.405 7.415 -0.757 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.503 7.171 1.829 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.079 7.637 -0.469 1.00 0.00 C ATOM 427 CZ TYR A 32 0.636 7.514 0.819 1.00 0.00 C ATOM 428 OH TYR A 32 -0.678 7.750 1.104 1.00 0.00 O ATOM 0 H TYR A 32 7.091 5.916 -0.703 1.00 0.00 H new ATOM 0 HA TYR A 32 4.892 4.985 0.978 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.362 7.431 0.626 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.972 7.218 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.510 6.673 2.328 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.752 7.515 -1.775 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.147 7.079 2.844 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.391 7.907 -1.256 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.100 8.206 0.346 1.00 0.00 H new ATOM 438 N SER A 33 3.818 3.552 -0.636 1.00 0.00 N ATOM 439 CA SER A 33 3.059 2.723 -1.520 1.00 0.00 C ATOM 440 C SER A 33 1.688 2.604 -0.906 1.00 0.00 C ATOM 441 O SER A 33 1.586 2.367 0.291 1.00 0.00 O ATOM 442 CB SER A 33 3.730 1.352 -1.657 1.00 0.00 C ATOM 443 OG SER A 33 5.088 1.497 -2.047 1.00 0.00 O ATOM 0 H SER A 33 3.747 3.287 0.347 1.00 0.00 H new ATOM 0 HA SER A 33 2.996 3.145 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.673 0.817 -0.709 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.196 0.752 -2.394 1.00 0.00 H new ATOM 0 HG SER A 33 5.501 0.612 -2.128 1.00 0.00 H new ATOM 449 N GLN A 34 0.661 2.783 -1.681 1.00 0.00 N ATOM 450 CA GLN A 34 -0.692 2.819 -1.159 1.00 0.00 C ATOM 451 C GLN A 34 -1.621 1.897 -1.957 1.00 0.00 C ATOM 452 O GLN A 34 -1.443 1.730 -3.165 1.00 0.00 O ATOM 453 CB GLN A 34 -1.184 4.289 -1.162 1.00 0.00 C ATOM 454 CG GLN A 34 -2.656 4.488 -0.850 1.00 0.00 C ATOM 455 CD GLN A 34 -3.050 5.949 -0.816 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.389 6.532 -1.826 1.00 0.00 O ATOM 457 NE2 GLN A 34 -3.065 6.535 0.348 1.00 0.00 N ATOM 0 H GLN A 34 0.726 2.909 -2.691 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.703 2.445 -0.135 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.598 4.851 -0.435 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.977 4.721 -2.141 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.256 3.971 -1.599 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.885 4.031 0.113 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.775 6.022 1.181 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.367 7.506 0.426 1.00 0.00 H new ATOM 466 N CYS A 35 -2.565 1.250 -1.269 1.00 0.00 N ATOM 467 CA CYS A 35 -3.538 0.416 -1.925 1.00 0.00 C ATOM 468 C CYS A 35 -4.593 1.290 -2.576 1.00 0.00 C ATOM 469 O CYS A 35 -5.450 1.885 -1.887 1.00 0.00 O ATOM 470 CB CYS A 35 -4.216 -0.544 -0.946 1.00 0.00 C ATOM 471 SG CYS A 35 -3.093 -1.592 0.031 1.00 0.00 S ATOM 0 H CYS A 35 -2.665 1.297 -0.255 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.017 -0.178 -2.675 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.830 0.039 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.891 -1.190 -1.507 1.00 0.00 H new ATOM 476 N LEU A 36 -4.500 1.405 -3.858 1.00 0.00 N ATOM 477 CA LEU A 36 -5.421 2.143 -4.654 1.00 0.00 C ATOM 478 C LEU A 36 -6.146 1.183 -5.546 1.00 0.00 C ATOM 479 O LEU A 36 -7.355 1.044 -5.401 1.00 0.00 O ATOM 480 CB LEU A 36 -4.718 3.232 -5.467 1.00 0.00 C ATOM 481 CG LEU A 36 -4.159 4.410 -4.673 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.388 5.347 -5.589 1.00 0.00 C ATOM 483 CD2 LEU A 36 -5.293 5.161 -3.989 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.491 0.480 -6.326 1.00 0.00 O ATOM 0 H LEU A 36 -3.753 0.971 -4.400 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.132 2.655 -4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.899 2.772 -6.020 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.422 3.619 -6.203 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.477 4.028 -3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.996 6.182 -5.009 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.562 4.806 -6.051 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.053 5.726 -6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.886 6.000 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.989 5.533 -4.741 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.818 4.488 -3.311 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 9.231 -3.529 5.089 1.00 0.00 C HETATM 498 C2 MAN A 101 10.140 -3.458 3.850 1.00 0.00 C HETATM 499 C3 MAN A 101 11.586 -3.779 4.226 1.00 0.00 C HETATM 500 C4 MAN A 101 12.031 -2.860 5.354 1.00 0.00 C HETATM 501 C5 MAN A 101 11.097 -3.024 6.551 1.00 0.00 C HETATM 502 C6 MAN A 101 11.434 -2.090 7.691 1.00 0.00 C HETATM 503 O2 MAN A 101 10.073 -2.157 3.273 1.00 0.00 O HETATM 504 O3 MAN A 101 12.422 -3.560 3.094 1.00 0.00 O HETATM 505 O4 MAN A 101 13.361 -3.142 5.726 1.00 0.00 O HETATM 506 O5 MAN A 101 9.748 -2.707 6.144 1.00 0.00 O HETATM 507 O6 MAN A 101 10.361 -2.013 8.624 1.00 0.00 O HETATM 0 HO6 MAN A 101 9.711 -1.346 8.320 1.00 0.00 H new HETATM 0 HO4 MAN A 101 13.839 -3.530 4.963 1.00 0.00 H new HETATM 0 HO3 MAN A 101 12.074 -2.808 2.570 1.00 0.00 H new HETATM 0 HO2 MAN A 101 9.142 -1.944 3.054 1.00 0.00 H new HETATM 0 H62 MAN A 101 12.335 -2.438 8.196 1.00 0.00 H new HETATM 0 H61 MAN A 101 11.652 -1.096 7.299 1.00 0.00 H new HETATM 0 H5 MAN A 101 11.205 -4.054 6.891 1.00 0.00 H new HETATM 0 H4 MAN A 101 11.986 -1.828 5.007 1.00 0.00 H new HETATM 0 H3 MAN A 101 11.658 -4.818 4.548 1.00 0.00 H new HETATM 0 H2 MAN A 101 9.794 -4.195 3.125 1.00 0.00 H new