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 -170:sc= 1.19 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.511! K(o=0.68!,f=0.0069) USER MOD Set 2.1: A 24 THR OG1 : rot -26:sc= 1.23 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.174 K(o=1.4,f=-0.059) USER MOD Single : A 1 THR N :NH3+ -137:sc= 0.28 (180deg=-0.0527) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.083 USER MOD Single : A 2 GLN : amide:sc= -1.37 K(o=-1.4,f=-2.4!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.54 X(o=-1.5,f=-1.2) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.0954 K(o=0.095,f=-1.4) USER MOD Single : A 13 TYR OH : rot -80:sc= -1.54! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00358 USER MOD Single : A 23 THR OG1 : rot -48:sc= 0.599 USER MOD Single : A 29 ASN : amide:sc= -3.48! K(o=-3.5!,f=-0.36) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 171:sc= 0.00981 USER MOD Single : A 101 MAN O2 : rot 114:sc= 0.479 USER MOD Single : A 101 MAN O3 : rot 100:sc= 1.55 USER MOD Single : A 101 MAN O4 : rot -75:sc= 0.449 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.313 -8.270 5.229 1.00 0.00 N ATOM 2 CA THR A 1 -5.237 -7.447 4.044 1.00 0.00 C ATOM 3 C THR A 1 -4.988 -6.004 4.449 1.00 0.00 C ATOM 4 O THR A 1 -5.037 -5.680 5.635 1.00 0.00 O ATOM 5 CB THR A 1 -6.556 -7.541 3.283 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.624 -7.383 4.224 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.681 -8.880 2.568 1.00 0.00 C ATOM 0 H1 THR A 1 -4.783 -9.151 5.074 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.903 -7.756 6.035 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.308 -8.495 5.432 1.00 0.00 H new ATOM 0 HA THR A 1 -4.422 -7.792 3.408 1.00 0.00 H new ATOM 0 HB THR A 1 -6.597 -6.759 2.524 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.483 -7.438 3.756 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.630 -8.920 2.034 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.861 -8.992 1.859 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.642 -9.688 3.299 1.00 0.00 H new ATOM 17 N GLN A 2 -4.690 -5.157 3.500 1.00 0.00 N ATOM 18 CA GLN A 2 -4.459 -3.770 3.777 1.00 0.00 C ATOM 19 C GLN A 2 -5.633 -2.955 3.186 1.00 0.00 C ATOM 20 O GLN A 2 -6.135 -3.278 2.097 1.00 0.00 O ATOM 21 CB GLN A 2 -3.116 -3.350 3.161 1.00 0.00 C ATOM 22 CG GLN A 2 -2.322 -2.339 3.989 1.00 0.00 C ATOM 23 CD GLN A 2 -3.118 -1.128 4.343 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.757 -1.071 5.390 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.154 -0.197 3.470 1.00 0.00 N ATOM 0 H GLN A 2 -4.601 -5.411 2.516 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.408 -3.586 4.850 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.504 -4.240 3.015 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.301 -2.926 2.174 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.974 -2.819 4.903 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.436 -2.035 3.431 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.609 -0.281 2.612 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.728 0.631 3.631 1.00 0.00 H new ATOM 34 N SER A 3 -6.054 -1.932 3.897 1.00 0.00 N ATOM 35 CA SER A 3 -7.192 -1.112 3.523 1.00 0.00 C ATOM 36 C SER A 3 -6.869 -0.126 2.374 1.00 0.00 C ATOM 37 O SER A 3 -5.701 0.227 2.121 1.00 0.00 O ATOM 38 CB SER A 3 -7.675 -0.343 4.748 1.00 0.00 C ATOM 39 OG SER A 3 -7.981 -1.218 5.823 1.00 0.00 O ATOM 0 H SER A 3 -5.609 -1.639 4.767 1.00 0.00 H new ATOM 0 HA SER A 3 -7.973 -1.778 3.155 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.907 0.365 5.061 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.559 0.239 4.488 1.00 0.00 H new ATOM 0 HG SER A 3 -8.286 -0.695 6.594 1.00 0.00 H new ATOM 45 N HIS A 4 -7.915 0.310 1.694 1.00 0.00 N ATOM 46 CA HIS A 4 -7.819 1.243 0.582 1.00 0.00 C ATOM 47 C HIS A 4 -7.267 2.593 1.085 1.00 0.00 C ATOM 48 O HIS A 4 -7.673 3.069 2.136 1.00 0.00 O ATOM 49 CB HIS A 4 -9.228 1.423 -0.025 1.00 0.00 C ATOM 50 CG HIS A 4 -9.277 2.004 -1.408 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.426 2.489 -1.973 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.340 2.076 -2.367 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.193 2.824 -3.223 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.926 2.581 -3.486 1.00 0.00 N ATOM 0 H HIS A 4 -8.871 0.022 1.901 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.141 0.860 -0.181 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.722 0.451 -0.042 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.809 2.064 0.638 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.305 1.785 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.917 3.229 -3.915 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.462 2.744 -4.379 1.00 0.00 H new ATOM 63 N TYR A 5 -6.308 3.161 0.339 1.00 0.00 N ATOM 64 CA TYR A 5 -5.662 4.460 0.655 1.00 0.00 C ATOM 65 C TYR A 5 -4.707 4.403 1.847 1.00 0.00 C ATOM 66 O TYR A 5 -4.335 5.437 2.403 1.00 0.00 O ATOM 67 CB TYR A 5 -6.658 5.627 0.773 1.00 0.00 C ATOM 68 CG TYR A 5 -7.262 6.051 -0.543 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.646 7.016 -1.326 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.435 5.488 -1.008 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.184 7.405 -2.534 1.00 0.00 C ATOM 72 CE2 TYR A 5 -8.981 5.874 -2.214 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.352 6.829 -2.972 1.00 0.00 C ATOM 74 OH TYR A 5 -8.880 7.192 -4.181 1.00 0.00 O ATOM 0 H TYR A 5 -5.949 2.732 -0.514 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.042 4.668 -0.217 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.460 5.340 1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.150 6.481 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.728 7.471 -0.983 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.932 4.733 -0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.691 8.157 -3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.901 5.426 -2.561 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.706 6.690 -4.341 1.00 0.00 H new ATOM 84 N GLY A 6 -4.280 3.218 2.197 1.00 0.00 N ATOM 85 CA GLY A 6 -3.273 3.074 3.222 1.00 0.00 C ATOM 86 C GLY A 6 -1.988 2.561 2.614 1.00 0.00 C ATOM 87 O GLY A 6 -1.998 2.117 1.447 1.00 0.00 O ATOM 0 H GLY A 6 -4.610 2.342 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.097 4.033 3.708 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.621 2.385 3.992 1.00 0.00 H new ATOM 91 N GLN A 7 -0.910 2.578 3.371 1.00 0.00 N ATOM 92 CA GLN A 7 0.382 2.142 2.869 1.00 0.00 C ATOM 93 C GLN A 7 0.440 0.610 2.838 1.00 0.00 C ATOM 94 O GLN A 7 0.256 -0.045 3.854 1.00 0.00 O ATOM 95 CB GLN A 7 1.525 2.742 3.706 1.00 0.00 C ATOM 96 CG GLN A 7 2.936 2.445 3.183 1.00 0.00 C ATOM 97 CD GLN A 7 4.020 3.108 4.024 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.846 3.323 5.211 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.151 3.406 3.430 1.00 0.00 N ATOM 0 H GLN A 7 -0.901 2.891 4.342 1.00 0.00 H new ATOM 0 HA GLN A 7 0.509 2.505 1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.392 3.823 3.754 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.445 2.365 4.726 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.097 1.367 3.172 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.018 2.790 2.152 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.270 3.215 2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.911 3.828 3.963 1.00 0.00 H new ATOM 108 N CYS A 8 0.685 0.067 1.664 1.00 0.00 N ATOM 109 CA CYS A 8 0.661 -1.383 1.438 1.00 0.00 C ATOM 110 C CYS A 8 2.041 -2.004 1.426 1.00 0.00 C ATOM 111 O CYS A 8 2.207 -3.168 1.068 1.00 0.00 O ATOM 112 CB CYS A 8 -0.011 -1.660 0.124 1.00 0.00 C ATOM 113 SG CYS A 8 0.759 -0.780 -1.265 1.00 0.00 S ATOM 0 H CYS A 8 0.908 0.611 0.830 1.00 0.00 H new ATOM 0 HA CYS A 8 0.114 -1.830 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.015 -2.732 -0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.061 -1.374 0.191 1.00 0.00 H new ATOM 118 N GLY A 9 3.031 -1.245 1.759 1.00 0.00 N ATOM 119 CA GLY A 9 4.328 -1.825 1.835 1.00 0.00 C ATOM 120 C GLY A 9 5.296 -1.214 0.892 1.00 0.00 C ATOM 121 O GLY A 9 5.379 -1.600 -0.277 1.00 0.00 O ATOM 0 H GLY A 9 2.972 -0.250 1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.706 -1.722 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.254 -2.893 1.629 1.00 0.00 H new ATOM 125 N GLY A 10 5.965 -0.222 1.374 1.00 0.00 N ATOM 126 CA GLY A 10 7.043 0.371 0.661 1.00 0.00 C ATOM 127 C GLY A 10 8.302 0.037 1.390 1.00 0.00 C ATOM 128 O GLY A 10 8.260 -0.773 2.333 1.00 0.00 O ATOM 0 H GLY A 10 5.777 0.203 2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.080 -0.006 -0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.912 1.451 0.597 1.00 0.00 H new ATOM 132 N ILE A 11 9.393 0.638 1.010 1.00 0.00 N ATOM 133 CA ILE A 11 10.660 0.401 1.677 1.00 0.00 C ATOM 134 C ILE A 11 10.546 0.850 3.145 1.00 0.00 C ATOM 135 O ILE A 11 10.131 1.970 3.422 1.00 0.00 O ATOM 136 CB ILE A 11 11.814 1.181 0.990 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.821 0.909 -0.523 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.161 0.788 1.608 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.847 1.719 -1.292 1.00 0.00 C ATOM 0 H ILE A 11 9.440 1.302 0.237 1.00 0.00 H new ATOM 0 HA ILE A 11 10.887 -0.664 1.619 1.00 0.00 H new ATOM 0 HB ILE A 11 11.654 2.248 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.011 -0.151 -0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.830 1.122 -0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.962 1.342 1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.156 1.024 2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.325 -0.281 1.474 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.788 1.469 -2.351 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.646 2.782 -1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.845 1.489 -0.920 1.00 0.00 H new ATOM 151 N GLY A 12 10.820 -0.049 4.057 1.00 0.00 N ATOM 152 CA GLY A 12 10.780 0.280 5.466 1.00 0.00 C ATOM 153 C GLY A 12 9.508 -0.188 6.132 1.00 0.00 C ATOM 154 O GLY A 12 9.495 -0.455 7.340 1.00 0.00 O ATOM 0 H GLY A 12 11.074 -1.016 3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.636 -0.173 5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.874 1.359 5.587 1.00 0.00 H new ATOM 158 N TYR A 13 8.450 -0.310 5.353 1.00 0.00 N ATOM 159 CA TYR A 13 7.165 -0.739 5.865 1.00 0.00 C ATOM 160 C TYR A 13 7.176 -2.243 6.022 1.00 0.00 C ATOM 161 O TYR A 13 7.556 -2.965 5.099 1.00 0.00 O ATOM 162 CB TYR A 13 6.030 -0.292 4.925 1.00 0.00 C ATOM 163 CG TYR A 13 4.612 -0.643 5.387 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.828 0.304 6.013 1.00 0.00 C ATOM 165 CD2 TYR A 13 4.058 -1.907 5.176 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.546 0.024 6.415 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.773 -2.200 5.581 1.00 0.00 C ATOM 168 CZ TYR A 13 2.020 -1.224 6.197 1.00 0.00 C ATOM 169 OH TYR A 13 0.729 -1.493 6.600 1.00 0.00 O ATOM 0 H TYR A 13 8.458 -0.115 4.352 1.00 0.00 H new ATOM 0 HA TYR A 13 6.987 -0.278 6.837 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.094 0.788 4.795 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.195 -0.741 3.946 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.233 1.289 6.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.647 -2.669 4.687 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.953 0.784 6.902 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.361 -3.185 5.417 1.00 0.00 H new ATOM 0 HH TYR A 13 0.719 -1.680 7.562 1.00 0.00 H new ATOM 179 N SER A 14 6.783 -2.700 7.175 1.00 0.00 N ATOM 180 CA SER A 14 6.791 -4.104 7.478 1.00 0.00 C ATOM 181 C SER A 14 5.418 -4.501 8.016 1.00 0.00 C ATOM 182 O SER A 14 5.106 -4.242 9.192 1.00 0.00 O ATOM 183 CB SER A 14 7.854 -4.350 8.541 1.00 0.00 C ATOM 184 OG SER A 14 9.033 -3.561 8.247 1.00 0.00 O ATOM 0 H SER A 14 6.447 -2.109 7.935 1.00 0.00 H new ATOM 0 HA SER A 14 7.010 -4.694 6.588 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.465 -4.087 9.525 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.112 -5.409 8.572 1.00 0.00 H new ATOM 189 N GLY A 15 4.583 -5.060 7.169 1.00 0.00 N ATOM 190 CA GLY A 15 3.263 -5.443 7.593 1.00 0.00 C ATOM 191 C GLY A 15 2.420 -5.980 6.451 1.00 0.00 C ATOM 192 O GLY A 15 2.918 -6.763 5.637 1.00 0.00 O ATOM 0 H GLY A 15 4.796 -5.257 6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.341 -6.202 8.371 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.763 -4.582 8.036 1.00 0.00 H new ATOM 196 N PRO A 16 1.139 -5.578 6.360 1.00 0.00 N ATOM 197 CA PRO A 16 0.236 -6.041 5.310 1.00 0.00 C ATOM 198 C PRO A 16 0.612 -5.490 3.947 1.00 0.00 C ATOM 199 O PRO A 16 0.653 -4.275 3.743 1.00 0.00 O ATOM 200 CB PRO A 16 -1.138 -5.502 5.721 1.00 0.00 C ATOM 201 CG PRO A 16 -0.973 -4.984 7.107 1.00 0.00 C ATOM 202 CD PRO A 16 0.472 -4.635 7.262 1.00 0.00 C ATOM 0 HA PRO A 16 0.268 -7.126 5.216 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.466 -4.712 5.045 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.893 -6.287 5.684 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.603 -4.110 7.272 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.271 -5.734 7.839 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.669 -3.600 6.982 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.808 -4.756 8.292 1.00 0.00 H new ATOM 210 N THR A 17 0.885 -6.373 3.031 1.00 0.00 N ATOM 211 CA THR A 17 1.282 -5.982 1.714 1.00 0.00 C ATOM 212 C THR A 17 0.207 -6.305 0.673 1.00 0.00 C ATOM 213 O THR A 17 0.209 -5.764 -0.443 1.00 0.00 O ATOM 214 CB THR A 17 2.612 -6.648 1.355 1.00 0.00 C ATOM 215 OG1 THR A 17 2.541 -8.069 1.641 1.00 0.00 O ATOM 216 CG2 THR A 17 3.748 -6.031 2.147 1.00 0.00 C ATOM 0 H THR A 17 0.838 -7.381 3.177 1.00 0.00 H new ATOM 0 HA THR A 17 1.412 -4.900 1.707 1.00 0.00 H new ATOM 0 HB THR A 17 2.800 -6.495 0.292 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.394 -8.493 1.408 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.685 -6.518 1.878 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.814 -4.967 1.920 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.563 -6.164 3.213 1.00 0.00 H new ATOM 224 N VAL A 18 -0.717 -7.171 1.040 1.00 0.00 N ATOM 225 CA VAL A 18 -1.790 -7.560 0.158 1.00 0.00 C ATOM 226 C VAL A 18 -3.008 -6.724 0.493 1.00 0.00 C ATOM 227 O VAL A 18 -3.560 -6.828 1.590 1.00 0.00 O ATOM 228 CB VAL A 18 -2.137 -9.074 0.295 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.242 -9.476 -0.679 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.900 -9.936 0.078 1.00 0.00 C ATOM 0 H VAL A 18 -0.742 -7.621 1.955 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.474 -7.393 -0.872 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.500 -9.240 1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.463 -10.537 -0.561 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.139 -8.893 -0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.914 -9.285 -1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.167 -10.988 0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.502 -9.757 -0.921 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.144 -9.681 0.821 1.00 0.00 H new ATOM 240 N CYS A 19 -3.400 -5.884 -0.413 1.00 0.00 N ATOM 241 CA CYS A 19 -4.521 -5.001 -0.208 1.00 0.00 C ATOM 242 C CYS A 19 -5.844 -5.748 -0.359 1.00 0.00 C ATOM 243 O CYS A 19 -5.870 -6.904 -0.813 1.00 0.00 O ATOM 244 CB CYS A 19 -4.433 -3.839 -1.181 1.00 0.00 C ATOM 245 SG CYS A 19 -2.858 -2.937 -1.078 1.00 0.00 S ATOM 0 H CYS A 19 -2.953 -5.786 -1.324 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.485 -4.613 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.564 -4.213 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.253 -3.148 -0.987 1.00 0.00 H new ATOM 250 N ALA A 20 -6.923 -5.111 0.058 1.00 0.00 N ATOM 251 CA ALA A 20 -8.263 -5.673 -0.035 1.00 0.00 C ATOM 252 C ALA A 20 -8.652 -5.936 -1.495 1.00 0.00 C ATOM 253 O ALA A 20 -8.031 -5.392 -2.432 1.00 0.00 O ATOM 254 CB ALA A 20 -9.265 -4.735 0.624 1.00 0.00 C ATOM 0 H ALA A 20 -6.896 -4.180 0.475 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.273 -6.629 0.489 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.265 -5.162 0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.003 -4.602 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.245 -3.769 0.120 1.00 0.00 H new ATOM 260 N SER A 21 -9.662 -6.748 -1.683 1.00 0.00 N ATOM 261 CA SER A 21 -10.139 -7.116 -2.992 1.00 0.00 C ATOM 262 C SER A 21 -10.600 -5.873 -3.769 1.00 0.00 C ATOM 263 O SER A 21 -11.440 -5.100 -3.293 1.00 0.00 O ATOM 264 CB SER A 21 -11.281 -8.108 -2.822 1.00 0.00 C ATOM 265 OG SER A 21 -10.871 -9.182 -1.977 1.00 0.00 O ATOM 0 H SER A 21 -10.184 -7.178 -0.919 1.00 0.00 H new ATOM 0 HA SER A 21 -9.336 -7.577 -3.567 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.148 -7.607 -2.392 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.586 -8.495 -3.794 1.00 0.00 H new ATOM 0 HG SER A 21 -11.611 -9.815 -1.871 1.00 0.00 H new ATOM 271 N GLY A 22 -9.996 -5.652 -4.910 1.00 0.00 N ATOM 272 CA GLY A 22 -10.365 -4.537 -5.736 1.00 0.00 C ATOM 273 C GLY A 22 -9.410 -3.382 -5.582 1.00 0.00 C ATOM 274 O GLY A 22 -9.539 -2.364 -6.263 1.00 0.00 O ATOM 0 H GLY A 22 -9.246 -6.232 -5.286 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.389 -4.851 -6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.373 -4.212 -5.477 1.00 0.00 H new ATOM 278 N THR A 23 -8.455 -3.518 -4.686 1.00 0.00 N ATOM 279 CA THR A 23 -7.473 -2.480 -4.484 1.00 0.00 C ATOM 280 C THR A 23 -6.092 -3.042 -4.786 1.00 0.00 C ATOM 281 O THR A 23 -5.828 -4.218 -4.507 1.00 0.00 O ATOM 282 CB THR A 23 -7.545 -1.877 -3.043 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.265 -2.867 -2.053 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.928 -1.315 -2.774 1.00 0.00 C ATOM 0 H THR A 23 -8.340 -4.336 -4.088 1.00 0.00 H new ATOM 0 HA THR A 23 -7.685 -1.657 -5.166 1.00 0.00 H new ATOM 0 HB THR A 23 -6.797 -1.086 -2.986 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.797 -3.670 -2.234 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.962 -0.899 -1.767 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.149 -0.531 -3.498 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.668 -2.111 -2.863 1.00 0.00 H new ATOM 292 N THR A 24 -5.243 -2.247 -5.383 1.00 0.00 N ATOM 293 CA THR A 24 -3.928 -2.695 -5.772 1.00 0.00 C ATOM 294 C THR A 24 -2.839 -1.911 -5.058 1.00 0.00 C ATOM 295 O THR A 24 -2.980 -0.714 -4.829 1.00 0.00 O ATOM 296 CB THR A 24 -3.744 -2.596 -7.307 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.139 -1.281 -7.798 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.546 -3.676 -8.015 1.00 0.00 C ATOM 0 H THR A 24 -5.441 -1.273 -5.614 1.00 0.00 H new ATOM 0 HA THR A 24 -3.838 -3.740 -5.477 1.00 0.00 H new ATOM 0 HB THR A 24 -2.686 -2.743 -7.524 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.797 -0.888 -7.187 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.403 -3.588 -9.092 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.208 -4.657 -7.682 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.604 -3.558 -7.779 1.00 0.00 H new ATOM 306 N CYS A 25 -1.774 -2.582 -4.698 1.00 0.00 N ATOM 307 CA CYS A 25 -0.665 -1.945 -4.021 1.00 0.00 C ATOM 308 C CYS A 25 0.235 -1.250 -5.037 1.00 0.00 C ATOM 309 O CYS A 25 1.056 -1.899 -5.712 1.00 0.00 O ATOM 310 CB CYS A 25 0.138 -2.971 -3.213 1.00 0.00 C ATOM 311 SG CYS A 25 1.577 -2.263 -2.351 1.00 0.00 S ATOM 0 H CYS A 25 -1.648 -3.581 -4.863 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.061 -1.201 -3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.520 -3.437 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.479 -3.760 -3.883 1.00 0.00 H new ATOM 316 N GLN A 26 0.054 0.038 -5.193 1.00 0.00 N ATOM 317 CA GLN A 26 0.818 0.795 -6.154 1.00 0.00 C ATOM 318 C GLN A 26 1.855 1.641 -5.445 1.00 0.00 C ATOM 319 O GLN A 26 1.554 2.302 -4.446 1.00 0.00 O ATOM 320 CB GLN A 26 -0.100 1.679 -7.000 1.00 0.00 C ATOM 321 CG GLN A 26 -1.190 0.914 -7.740 1.00 0.00 C ATOM 322 CD GLN A 26 -2.057 1.813 -8.595 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.601 2.842 -9.111 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.303 1.451 -8.749 1.00 0.00 N ATOM 0 H GLN A 26 -0.621 0.588 -4.662 1.00 0.00 H new ATOM 0 HA GLN A 26 1.327 0.096 -6.818 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.567 2.422 -6.354 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.505 2.222 -7.726 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.730 0.153 -8.371 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.817 0.392 -7.017 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.644 0.596 -8.309 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.935 2.023 -9.309 1.00 0.00 H new ATOM 333 N VAL A 27 3.062 1.599 -5.937 1.00 0.00 N ATOM 334 CA VAL A 27 4.145 2.374 -5.385 1.00 0.00 C ATOM 335 C VAL A 27 4.000 3.820 -5.850 1.00 0.00 C ATOM 336 O VAL A 27 4.055 4.103 -7.056 1.00 0.00 O ATOM 337 CB VAL A 27 5.522 1.799 -5.819 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.672 2.610 -5.236 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.639 0.339 -5.402 1.00 0.00 C ATOM 0 H VAL A 27 3.326 1.024 -6.737 1.00 0.00 H new ATOM 0 HA VAL A 27 4.100 2.329 -4.297 1.00 0.00 H new ATOM 0 HB VAL A 27 5.585 1.864 -6.905 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.620 2.181 -5.559 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.603 3.641 -5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.617 2.589 -4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.608 -0.051 -5.712 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.546 0.261 -4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.846 -0.240 -5.876 1.00 0.00 H new ATOM 349 N LEU A 28 3.776 4.710 -4.920 1.00 0.00 N ATOM 350 CA LEU A 28 3.568 6.106 -5.238 1.00 0.00 C ATOM 351 C LEU A 28 4.863 6.871 -5.056 1.00 0.00 C ATOM 352 O LEU A 28 5.368 7.511 -5.977 1.00 0.00 O ATOM 353 CB LEU A 28 2.488 6.716 -4.327 1.00 0.00 C ATOM 354 CG LEU A 28 1.111 6.051 -4.334 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.171 6.794 -3.413 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.539 6.007 -5.727 1.00 0.00 C ATOM 0 H LEU A 28 3.732 4.494 -3.924 1.00 0.00 H new ATOM 0 HA LEU A 28 3.238 6.177 -6.274 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.863 6.705 -3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.360 7.761 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 28 1.227 5.027 -3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.807 6.312 -3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.569 6.781 -2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.071 7.826 -3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.440 5.529 -5.703 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.438 7.022 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.205 5.438 -6.376 1.00 0.00 H new ATOM 368 N ASN A 29 5.403 6.773 -3.873 1.00 0.00 N ATOM 369 CA ASN A 29 6.621 7.470 -3.496 1.00 0.00 C ATOM 370 C ASN A 29 7.678 6.385 -3.333 1.00 0.00 C ATOM 371 O ASN A 29 7.316 5.213 -3.381 1.00 0.00 O ATOM 372 CB ASN A 29 6.457 8.221 -2.135 1.00 0.00 C ATOM 373 CG ASN A 29 5.335 9.266 -2.019 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.482 10.258 -1.309 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.222 9.050 -2.654 1.00 0.00 N ATOM 0 H ASN A 29 5.010 6.200 -3.126 1.00 0.00 H new ATOM 0 HA ASN A 29 6.882 8.215 -4.248 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.299 7.473 -1.358 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.401 8.718 -1.912 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.449 9.710 -2.568 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.121 8.220 -3.238 1.00 0.00 H new ATOM 382 N PRO A 30 8.982 6.715 -3.139 1.00 0.00 N ATOM 383 CA PRO A 30 10.026 5.692 -2.941 1.00 0.00 C ATOM 384 C PRO A 30 9.704 4.729 -1.783 1.00 0.00 C ATOM 385 O PRO A 30 9.921 3.523 -1.884 1.00 0.00 O ATOM 386 CB PRO A 30 11.272 6.512 -2.608 1.00 0.00 C ATOM 387 CG PRO A 30 11.040 7.827 -3.256 1.00 0.00 C ATOM 388 CD PRO A 30 9.566 8.081 -3.146 1.00 0.00 C ATOM 0 HA PRO A 30 10.133 5.056 -3.820 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.400 6.618 -1.531 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.174 6.035 -2.991 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.610 8.613 -2.761 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.358 7.811 -4.299 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.319 8.628 -2.236 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.196 8.672 -3.984 1.00 0.00 H new ATOM 396 N TYR A 31 9.178 5.262 -0.703 1.00 0.00 N ATOM 397 CA TYR A 31 8.834 4.449 0.446 1.00 0.00 C ATOM 398 C TYR A 31 7.317 4.292 0.565 1.00 0.00 C ATOM 399 O TYR A 31 6.823 3.332 1.164 1.00 0.00 O ATOM 400 CB TYR A 31 9.397 5.060 1.747 1.00 0.00 C ATOM 401 CG TYR A 31 10.906 5.228 1.778 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.522 6.344 1.230 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.704 4.279 2.372 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.892 6.490 1.276 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.069 4.411 2.421 1.00 0.00 C ATOM 406 CZ TYR A 31 13.660 5.513 1.875 1.00 0.00 C ATOM 407 OH TYR A 31 15.034 5.649 1.941 1.00 0.00 O ATOM 0 H TYR A 31 8.978 6.256 -0.594 1.00 0.00 H new ATOM 0 HA TYR A 31 9.282 3.466 0.299 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.935 6.035 1.902 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.100 4.429 2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.920 7.108 0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.244 3.406 2.812 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.361 7.363 0.846 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.672 3.647 2.889 1.00 0.00 H new ATOM 0 HH TYR A 31 15.418 4.871 2.396 1.00 0.00 H new ATOM 417 N TYR A 32 6.569 5.217 0.005 1.00 0.00 N ATOM 418 CA TYR A 32 5.131 5.154 0.138 1.00 0.00 C ATOM 419 C TYR A 32 4.481 4.384 -1.010 1.00 0.00 C ATOM 420 O TYR A 32 4.495 4.818 -2.163 1.00 0.00 O ATOM 421 CB TYR A 32 4.527 6.552 0.237 1.00 0.00 C ATOM 422 CG TYR A 32 3.124 6.577 0.780 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.898 6.349 2.129 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.033 6.850 -0.035 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.633 6.390 2.657 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.757 6.888 0.491 1.00 0.00 C ATOM 427 CZ TYR A 32 0.565 6.657 1.840 1.00 0.00 C ATOM 428 OH TYR A 32 -0.708 6.723 2.377 1.00 0.00 O ATOM 0 H TYR A 32 6.923 6.006 -0.536 1.00 0.00 H new ATOM 0 HA TYR A 32 4.925 4.613 1.062 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.163 7.167 0.874 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.530 7.009 -0.753 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.735 6.135 2.777 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.184 7.034 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.479 6.213 3.711 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.087 7.097 -0.149 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.367 6.758 1.653 1.00 0.00 H new ATOM 438 N SER A 33 3.894 3.281 -0.676 1.00 0.00 N ATOM 439 CA SER A 33 3.123 2.484 -1.592 1.00 0.00 C ATOM 440 C SER A 33 1.716 2.471 -1.030 1.00 0.00 C ATOM 441 O SER A 33 1.567 2.358 0.184 1.00 0.00 O ATOM 442 CB SER A 33 3.692 1.064 -1.637 1.00 0.00 C ATOM 443 OG SER A 33 5.088 1.084 -1.915 1.00 0.00 O ATOM 0 H SER A 33 3.935 2.893 0.267 1.00 0.00 H new ATOM 0 HA SER A 33 3.145 2.881 -2.607 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.514 0.566 -0.684 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.173 0.484 -2.401 1.00 0.00 H new ATOM 0 HG SER A 33 5.458 0.184 -1.796 1.00 0.00 H new ATOM 449 N GLN A 34 0.707 2.597 -1.850 1.00 0.00 N ATOM 450 CA GLN A 34 -0.641 2.707 -1.337 1.00 0.00 C ATOM 451 C GLN A 34 -1.623 1.834 -2.111 1.00 0.00 C ATOM 452 O GLN A 34 -1.483 1.650 -3.325 1.00 0.00 O ATOM 453 CB GLN A 34 -1.066 4.179 -1.350 1.00 0.00 C ATOM 454 CG GLN A 34 -2.450 4.451 -0.805 1.00 0.00 C ATOM 455 CD GLN A 34 -2.728 5.924 -0.659 1.00 0.00 C ATOM 456 OE1 GLN A 34 -2.450 6.504 0.373 1.00 0.00 O ATOM 457 NE2 GLN A 34 -3.315 6.521 -1.651 1.00 0.00 N ATOM 0 H GLN A 34 0.786 2.626 -2.867 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.653 2.339 -0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.344 4.755 -0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.017 4.546 -2.375 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.193 4.007 -1.468 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.558 3.965 0.165 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.533 6.002 -2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.558 7.509 -1.580 1.00 0.00 H new ATOM 466 N CYS A 35 -2.587 1.271 -1.391 1.00 0.00 N ATOM 467 CA CYS A 35 -3.619 0.466 -1.988 1.00 0.00 C ATOM 468 C CYS A 35 -4.615 1.352 -2.696 1.00 0.00 C ATOM 469 O CYS A 35 -5.337 2.137 -2.055 1.00 0.00 O ATOM 470 CB CYS A 35 -4.354 -0.344 -0.935 1.00 0.00 C ATOM 471 SG CYS A 35 -3.286 -1.356 0.113 1.00 0.00 S ATOM 0 H CYS A 35 -2.665 1.366 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.146 -0.214 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.922 0.337 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.075 -0.993 -1.432 1.00 0.00 H new ATOM 476 N LEU A 36 -4.635 1.248 -3.981 1.00 0.00 N ATOM 477 CA LEU A 36 -5.528 1.967 -4.827 1.00 0.00 C ATOM 478 C LEU A 36 -6.410 0.973 -5.527 1.00 0.00 C ATOM 479 O LEU A 36 -5.893 0.166 -6.322 1.00 0.00 O ATOM 480 CB LEU A 36 -4.756 2.809 -5.835 1.00 0.00 C ATOM 481 CG LEU A 36 -3.903 3.937 -5.255 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.127 4.621 -6.352 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.774 4.948 -4.522 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.618 0.960 -5.258 1.00 0.00 O ATOM 0 H LEU A 36 -4.003 0.633 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.136 2.650 -4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.107 2.148 -6.409 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.468 3.243 -6.536 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.201 3.504 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.524 5.422 -5.926 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.475 3.898 -6.842 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.820 5.038 -7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.147 5.742 -4.117 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.498 5.375 -5.216 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.301 4.451 -3.708 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 9.993 -3.641 9.247 1.00 0.00 C HETATM 498 C2 MAN A 101 10.990 -2.464 9.103 1.00 0.00 C HETATM 499 C3 MAN A 101 12.245 -2.864 8.298 1.00 0.00 C HETATM 500 C4 MAN A 101 11.938 -3.981 7.287 1.00 0.00 C HETATM 501 C5 MAN A 101 11.290 -5.218 7.980 1.00 0.00 C HETATM 502 C6 MAN A 101 12.268 -6.335 8.247 1.00 0.00 C HETATM 503 O2 MAN A 101 11.416 -2.082 10.405 1.00 0.00 O HETATM 504 O3 MAN A 101 13.298 -3.226 9.181 1.00 0.00 O HETATM 505 O4 MAN A 101 11.109 -3.497 6.253 1.00 0.00 O HETATM 506 O5 MAN A 101 10.698 -4.862 9.262 1.00 0.00 O HETATM 507 O6 MAN A 101 13.151 -5.981 9.291 1.00 0.00 O HETATM 0 HO6 MAN A 101 13.778 -6.717 9.453 1.00 0.00 H new HETATM 0 HO4 MAN A 101 10.194 -3.393 6.589 1.00 0.00 H new HETATM 0 HO3 MAN A 101 13.351 -4.203 9.244 1.00 0.00 H new HETATM 0 HO2 MAN A 101 12.370 -2.279 10.508 1.00 0.00 H new HETATM 0 H62 MAN A 101 11.728 -7.244 8.512 1.00 0.00 H new HETATM 0 H61 MAN A 101 12.835 -6.554 7.342 1.00 0.00 H new HETATM 0 H5 MAN A 101 10.533 -5.560 7.274 1.00 0.00 H new HETATM 0 H4 MAN A 101 12.883 -4.306 6.853 1.00 0.00 H new HETATM 0 H3 MAN A 101 12.570 -2.000 7.718 1.00 0.00 H new HETATM 0 H2 MAN A 101 10.484 -1.654 8.577 1.00 0.00 H new