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 58:sc= 1.29 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.891! K(o=0.4!,f=-1.9) USER MOD Set 2.1: A 24 THR OG1 : rot -24:sc= 1.45 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.0427 K(o=1.4,f=-0.067) USER MOD Single : A 1 THR N :NH3+ 144:sc= 0.21 (180deg=0.00568) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.094 USER MOD Single : A 2 GLN : amide:sc= -0.141 K(o=-0.14,f=-3.7!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.882 K(o=-0.88,f=0.055) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.636 K(o=0.64,f=-0.65) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0751 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -40:sc= 0.554 USER MOD Single : A 29 ASN : amide:sc=-0.00238 K(o=-0.0024,f=-3.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0162 USER MOD Single : A 101 MAN O2 : rot 97:sc= 1.44 USER MOD Single : A 101 MAN O3 : rot -170:sc= 0.14 USER MOD Single : A 101 MAN O4 : rot -71:sc= 0.917 USER MOD Single : A 101 MAN O6 : rot 180:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.648 -8.418 5.709 1.00 0.00 N ATOM 2 CA THR A 1 -5.658 -7.699 4.457 1.00 0.00 C ATOM 3 C THR A 1 -5.643 -6.198 4.768 1.00 0.00 C ATOM 4 O THR A 1 -6.189 -5.782 5.783 1.00 0.00 O ATOM 5 CB THR A 1 -6.938 -8.067 3.683 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.090 -9.501 3.674 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.847 -7.588 2.255 1.00 0.00 C ATOM 0 H1 THR A 1 -6.232 -9.274 5.622 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.672 -8.687 5.947 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.033 -7.811 6.461 1.00 0.00 H new ATOM 0 HA THR A 1 -4.789 -7.957 3.851 1.00 0.00 H new ATOM 0 HB THR A 1 -7.789 -7.592 4.171 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.904 -9.741 3.184 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.759 -7.856 1.722 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.724 -6.505 2.242 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.992 -8.056 1.768 1.00 0.00 H new ATOM 17 N GLN A 2 -4.995 -5.405 3.935 1.00 0.00 N ATOM 18 CA GLN A 2 -4.914 -3.971 4.140 1.00 0.00 C ATOM 19 C GLN A 2 -6.115 -3.318 3.406 1.00 0.00 C ATOM 20 O GLN A 2 -6.635 -3.881 2.443 1.00 0.00 O ATOM 21 CB GLN A 2 -3.561 -3.471 3.580 1.00 0.00 C ATOM 22 CG GLN A 2 -2.922 -2.281 4.320 1.00 0.00 C ATOM 23 CD GLN A 2 -3.758 -1.037 4.298 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.578 -0.798 5.189 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.601 -0.259 3.286 1.00 0.00 N ATOM 0 H GLN A 2 -4.511 -5.735 3.100 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.962 -3.707 5.196 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.856 -4.302 3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.704 -3.190 2.537 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.738 -2.566 5.356 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.952 -2.064 3.872 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.913 -0.488 2.568 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.164 0.587 3.201 1.00 0.00 H new ATOM 34 N SER A 3 -6.546 -2.166 3.864 1.00 0.00 N ATOM 35 CA SER A 3 -7.702 -1.490 3.310 1.00 0.00 C ATOM 36 C SER A 3 -7.314 -0.486 2.198 1.00 0.00 C ATOM 37 O SER A 3 -6.135 -0.235 1.935 1.00 0.00 O ATOM 38 CB SER A 3 -8.434 -0.763 4.437 1.00 0.00 C ATOM 39 OG SER A 3 -8.774 -1.664 5.480 1.00 0.00 O ATOM 0 H SER A 3 -6.104 -1.666 4.636 1.00 0.00 H new ATOM 0 HA SER A 3 -8.350 -2.239 2.853 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.804 0.035 4.830 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.337 -0.294 4.047 1.00 0.00 H new ATOM 0 HG SER A 3 -9.240 -1.179 6.192 1.00 0.00 H new ATOM 45 N HIS A 4 -8.320 0.073 1.565 1.00 0.00 N ATOM 46 CA HIS A 4 -8.156 1.048 0.505 1.00 0.00 C ATOM 47 C HIS A 4 -7.680 2.383 1.117 1.00 0.00 C ATOM 48 O HIS A 4 -8.193 2.810 2.163 1.00 0.00 O ATOM 49 CB HIS A 4 -9.510 1.213 -0.223 1.00 0.00 C ATOM 50 CG HIS A 4 -9.490 1.990 -1.514 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.629 2.458 -2.119 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.478 2.319 -2.340 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.316 3.031 -3.258 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.021 2.959 -3.407 1.00 0.00 N ATOM 0 H HIS A 4 -9.295 -0.140 1.775 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.408 0.720 -0.217 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.910 0.220 -0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -10.206 1.702 0.458 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.430 2.112 -2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.009 3.483 -3.951 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.498 3.327 -4.202 1.00 0.00 H new ATOM 63 N TYR A 5 -6.689 3.001 0.470 1.00 0.00 N ATOM 64 CA TYR A 5 -6.073 4.269 0.907 1.00 0.00 C ATOM 65 C TYR A 5 -5.263 4.109 2.187 1.00 0.00 C ATOM 66 O TYR A 5 -5.568 4.712 3.211 1.00 0.00 O ATOM 67 CB TYR A 5 -7.058 5.449 1.022 1.00 0.00 C ATOM 68 CG TYR A 5 -7.733 5.841 -0.264 1.00 0.00 C ATOM 69 CD1 TYR A 5 -9.095 5.654 -0.440 1.00 0.00 C ATOM 70 CD2 TYR A 5 -7.010 6.397 -1.302 1.00 0.00 C ATOM 71 CE1 TYR A 5 -9.715 6.014 -1.615 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.622 6.759 -2.480 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.975 6.565 -2.634 1.00 0.00 C ATOM 74 OH TYR A 5 -9.589 6.931 -3.809 1.00 0.00 O ATOM 0 H TYR A 5 -6.280 2.632 -0.389 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.388 4.528 0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.824 5.193 1.754 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.521 6.314 1.412 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.679 5.219 0.357 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.947 6.550 -1.187 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.778 5.864 -1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.042 7.194 -3.281 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.923 7.305 -4.423 1.00 0.00 H new ATOM 84 N GLY A 6 -4.283 3.251 2.128 1.00 0.00 N ATOM 85 CA GLY A 6 -3.389 3.045 3.233 1.00 0.00 C ATOM 86 C GLY A 6 -2.089 2.498 2.719 1.00 0.00 C ATOM 87 O GLY A 6 -2.080 1.867 1.635 1.00 0.00 O ATOM 0 H GLY A 6 -4.081 2.674 1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.220 3.984 3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.831 2.353 3.950 1.00 0.00 H new ATOM 91 N GLN A 7 -1.009 2.737 3.437 1.00 0.00 N ATOM 92 CA GLN A 7 0.301 2.269 3.032 1.00 0.00 C ATOM 93 C GLN A 7 0.377 0.748 3.115 1.00 0.00 C ATOM 94 O GLN A 7 0.246 0.168 4.195 1.00 0.00 O ATOM 95 CB GLN A 7 1.419 2.913 3.876 1.00 0.00 C ATOM 96 CG GLN A 7 2.840 2.533 3.439 1.00 0.00 C ATOM 97 CD GLN A 7 3.916 3.161 4.312 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.703 3.405 5.494 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.068 3.426 3.749 1.00 0.00 N ATOM 0 H GLN A 7 -1.015 3.259 4.313 1.00 0.00 H new ATOM 0 HA GLN A 7 0.453 2.571 1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.315 3.997 3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.283 2.625 4.918 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.945 1.448 3.466 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.992 2.843 2.405 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.215 3.211 2.763 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.818 3.847 4.297 1.00 0.00 H new ATOM 108 N CYS A 8 0.562 0.128 1.976 1.00 0.00 N ATOM 109 CA CYS A 8 0.683 -1.313 1.883 1.00 0.00 C ATOM 110 C CYS A 8 2.100 -1.752 2.192 1.00 0.00 C ATOM 111 O CYS A 8 2.314 -2.675 2.959 1.00 0.00 O ATOM 112 CB CYS A 8 0.235 -1.803 0.500 1.00 0.00 C ATOM 113 SG CYS A 8 0.891 -0.815 -0.901 1.00 0.00 S ATOM 0 H CYS A 8 0.634 0.609 1.079 1.00 0.00 H new ATOM 0 HA CYS A 8 0.026 -1.765 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.548 -2.840 0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.854 -1.792 0.459 1.00 0.00 H new ATOM 118 N GLY A 9 3.071 -1.078 1.615 1.00 0.00 N ATOM 119 CA GLY A 9 4.427 -1.428 1.892 1.00 0.00 C ATOM 120 C GLY A 9 5.382 -0.965 0.851 1.00 0.00 C ATOM 121 O GLY A 9 5.392 -1.471 -0.261 1.00 0.00 O ATOM 0 H GLY A 9 2.942 -0.302 0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.715 -1.003 2.853 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.502 -2.511 1.987 1.00 0.00 H new ATOM 125 N GLY A 10 6.146 0.032 1.196 1.00 0.00 N ATOM 126 CA GLY A 10 7.188 0.509 0.339 1.00 0.00 C ATOM 127 C GLY A 10 8.508 0.159 0.952 1.00 0.00 C ATOM 128 O GLY A 10 8.565 -0.731 1.825 1.00 0.00 O ATOM 0 H GLY A 10 6.062 0.535 2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.099 0.060 -0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.106 1.588 0.208 1.00 0.00 H new ATOM 132 N ILE A 11 9.561 0.824 0.550 1.00 0.00 N ATOM 133 CA ILE A 11 10.856 0.586 1.148 1.00 0.00 C ATOM 134 C ILE A 11 10.826 1.041 2.610 1.00 0.00 C ATOM 135 O ILE A 11 10.457 2.172 2.913 1.00 0.00 O ATOM 136 CB ILE A 11 12.003 1.310 0.378 1.00 0.00 C ATOM 137 CG1 ILE A 11 12.053 0.816 -1.079 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.356 1.074 1.070 1.00 0.00 C ATOM 139 CD1 ILE A 11 13.085 1.518 -1.942 1.00 0.00 C ATOM 0 H ILE A 11 9.551 1.531 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 11 11.063 -0.483 1.093 1.00 0.00 H new ATOM 0 HB ILE A 11 11.801 2.381 0.381 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.262 -0.254 -1.081 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.069 0.949 -1.529 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.142 1.588 0.517 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.316 1.461 2.088 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.570 0.005 1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.053 1.110 -2.952 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.866 2.585 -1.975 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.078 1.364 -1.520 1.00 0.00 H new ATOM 151 N GLY A 12 11.128 0.139 3.502 1.00 0.00 N ATOM 152 CA GLY A 12 11.173 0.478 4.896 1.00 0.00 C ATOM 153 C GLY A 12 9.899 0.149 5.639 1.00 0.00 C ATOM 154 O GLY A 12 9.832 0.324 6.851 1.00 0.00 O ATOM 0 H GLY A 12 11.346 -0.834 3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 12 12.004 -0.051 5.364 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.377 1.544 4.996 1.00 0.00 H new ATOM 158 N TYR A 13 8.892 -0.332 4.945 1.00 0.00 N ATOM 159 CA TYR A 13 7.650 -0.686 5.602 1.00 0.00 C ATOM 160 C TYR A 13 7.393 -2.177 5.477 1.00 0.00 C ATOM 161 O TYR A 13 7.625 -2.768 4.413 1.00 0.00 O ATOM 162 CB TYR A 13 6.456 0.110 5.028 1.00 0.00 C ATOM 163 CG TYR A 13 5.130 -0.165 5.740 1.00 0.00 C ATOM 164 CD1 TYR A 13 4.297 -1.207 5.342 1.00 0.00 C ATOM 165 CD2 TYR A 13 4.724 0.610 6.814 1.00 0.00 C ATOM 166 CE1 TYR A 13 3.117 -1.473 5.990 1.00 0.00 C ATOM 167 CE2 TYR A 13 3.536 0.352 7.468 1.00 0.00 C ATOM 168 CZ TYR A 13 2.737 -0.693 7.048 1.00 0.00 C ATOM 169 OH TYR A 13 1.559 -0.969 7.712 1.00 0.00 O ATOM 0 H TYR A 13 8.905 -0.487 3.937 1.00 0.00 H new ATOM 0 HA TYR A 13 7.748 -0.427 6.656 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.678 1.175 5.092 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.346 -0.130 3.970 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.587 -1.821 4.502 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.346 1.428 7.145 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.492 -2.293 5.667 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.233 0.965 8.304 1.00 0.00 H new ATOM 0 HH TYR A 13 1.434 -0.324 8.439 1.00 0.00 H new ATOM 179 N SER A 14 6.917 -2.769 6.548 1.00 0.00 N ATOM 180 CA SER A 14 6.572 -4.163 6.574 1.00 0.00 C ATOM 181 C SER A 14 5.269 -4.289 7.355 1.00 0.00 C ATOM 182 O SER A 14 5.017 -3.496 8.282 1.00 0.00 O ATOM 183 CB SER A 14 7.694 -4.964 7.251 1.00 0.00 C ATOM 184 OG SER A 14 8.991 -4.530 6.737 1.00 0.00 O ATOM 0 H SER A 14 6.758 -2.287 7.433 1.00 0.00 H new ATOM 0 HA SER A 14 6.447 -4.558 5.566 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.654 -4.822 8.331 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.556 -6.029 7.065 1.00 0.00 H new ATOM 189 N GLY A 15 4.433 -5.218 6.977 1.00 0.00 N ATOM 190 CA GLY A 15 3.166 -5.392 7.640 1.00 0.00 C ATOM 191 C GLY A 15 2.152 -5.970 6.691 1.00 0.00 C ATOM 192 O GLY A 15 2.496 -6.881 5.922 1.00 0.00 O ATOM 0 H GLY A 15 4.606 -5.869 6.211 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.286 -6.051 8.500 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.813 -4.433 8.020 1.00 0.00 H new ATOM 196 N PRO A 16 0.905 -5.471 6.691 1.00 0.00 N ATOM 197 CA PRO A 16 -0.127 -5.932 5.771 1.00 0.00 C ATOM 198 C PRO A 16 0.143 -5.428 4.352 1.00 0.00 C ATOM 199 O PRO A 16 -0.235 -4.318 3.983 1.00 0.00 O ATOM 200 CB PRO A 16 -1.433 -5.328 6.324 1.00 0.00 C ATOM 201 CG PRO A 16 -1.066 -4.738 7.648 1.00 0.00 C ATOM 202 CD PRO A 16 0.395 -4.423 7.577 1.00 0.00 C ATOM 0 HA PRO A 16 -0.166 -7.019 5.706 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.830 -4.568 5.651 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.204 -6.091 6.434 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.648 -3.839 7.848 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.274 -5.438 8.457 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.576 -3.427 7.173 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.866 -4.458 8.560 1.00 0.00 H new ATOM 210 N THR A 17 0.843 -6.219 3.599 1.00 0.00 N ATOM 211 CA THR A 17 1.249 -5.865 2.278 1.00 0.00 C ATOM 212 C THR A 17 0.268 -6.369 1.215 1.00 0.00 C ATOM 213 O THR A 17 0.420 -6.082 0.017 1.00 0.00 O ATOM 214 CB THR A 17 2.648 -6.416 2.037 1.00 0.00 C ATOM 215 OG1 THR A 17 2.705 -7.763 2.562 1.00 0.00 O ATOM 216 CG2 THR A 17 3.695 -5.556 2.732 1.00 0.00 C ATOM 0 H THR A 17 1.153 -7.145 3.893 1.00 0.00 H new ATOM 0 HA THR A 17 1.256 -4.778 2.193 1.00 0.00 H new ATOM 0 HB THR A 17 2.858 -6.411 0.967 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.600 -8.134 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.687 -5.969 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.647 -4.539 2.343 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.502 -5.544 3.805 1.00 0.00 H new ATOM 224 N VAL A 18 -0.718 -7.130 1.644 1.00 0.00 N ATOM 225 CA VAL A 18 -1.749 -7.612 0.749 1.00 0.00 C ATOM 226 C VAL A 18 -2.939 -6.669 0.822 1.00 0.00 C ATOM 227 O VAL A 18 -3.593 -6.551 1.872 1.00 0.00 O ATOM 228 CB VAL A 18 -2.192 -9.067 1.093 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.303 -9.541 0.157 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.004 -10.017 1.010 1.00 0.00 C ATOM 0 H VAL A 18 -0.827 -7.429 2.613 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.344 -7.635 -0.263 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.579 -9.066 2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.591 -10.559 0.421 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.166 -8.882 0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.945 -9.521 -0.872 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.329 -11.029 1.253 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.595 -10.000 -0.000 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.237 -9.703 1.718 1.00 0.00 H new ATOM 240 N CYS A 19 -3.203 -5.990 -0.264 1.00 0.00 N ATOM 241 CA CYS A 19 -4.286 -5.033 -0.326 1.00 0.00 C ATOM 242 C CYS A 19 -5.620 -5.721 -0.550 1.00 0.00 C ATOM 243 O CYS A 19 -5.670 -6.897 -0.927 1.00 0.00 O ATOM 244 CB CYS A 19 -4.018 -3.998 -1.412 1.00 0.00 C ATOM 245 SG CYS A 19 -2.506 -3.033 -1.125 1.00 0.00 S ATOM 0 H CYS A 19 -2.676 -6.082 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.339 -4.521 0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.941 -4.503 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.868 -3.319 -1.475 1.00 0.00 H new ATOM 250 N ALA A 20 -6.692 -5.000 -0.277 1.00 0.00 N ATOM 251 CA ALA A 20 -8.051 -5.494 -0.420 1.00 0.00 C ATOM 252 C ALA A 20 -8.371 -5.801 -1.873 1.00 0.00 C ATOM 253 O ALA A 20 -7.798 -5.178 -2.781 1.00 0.00 O ATOM 254 CB ALA A 20 -9.017 -4.457 0.124 1.00 0.00 C ATOM 0 H ALA A 20 -6.643 -4.037 0.056 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.151 -6.421 0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.039 -4.822 0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.802 -4.276 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.905 -3.527 -0.434 1.00 0.00 H new ATOM 260 N SER A 21 -9.275 -6.736 -2.095 1.00 0.00 N ATOM 261 CA SER A 21 -9.668 -7.123 -3.424 1.00 0.00 C ATOM 262 C SER A 21 -10.269 -5.941 -4.182 1.00 0.00 C ATOM 263 O SER A 21 -11.291 -5.362 -3.774 1.00 0.00 O ATOM 264 CB SER A 21 -10.643 -8.293 -3.357 1.00 0.00 C ATOM 265 OG SER A 21 -10.034 -9.415 -2.714 1.00 0.00 O ATOM 0 H SER A 21 -9.755 -7.246 -1.353 1.00 0.00 H new ATOM 0 HA SER A 21 -8.783 -7.444 -3.973 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.539 -7.996 -2.812 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.958 -8.570 -4.363 1.00 0.00 H new ATOM 0 HG SER A 21 -10.673 -10.157 -2.677 1.00 0.00 H new ATOM 271 N GLY A 22 -9.605 -5.563 -5.242 1.00 0.00 N ATOM 272 CA GLY A 22 -10.036 -4.454 -6.041 1.00 0.00 C ATOM 273 C GLY A 22 -9.095 -3.288 -5.908 1.00 0.00 C ATOM 274 O GLY A 22 -9.120 -2.363 -6.726 1.00 0.00 O ATOM 0 H GLY A 22 -8.753 -6.016 -5.573 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.097 -4.758 -7.086 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.038 -4.152 -5.738 1.00 0.00 H new ATOM 278 N THR A 23 -8.248 -3.331 -4.899 1.00 0.00 N ATOM 279 CA THR A 23 -7.291 -2.278 -4.687 1.00 0.00 C ATOM 280 C THR A 23 -5.914 -2.811 -5.004 1.00 0.00 C ATOM 281 O THR A 23 -5.643 -4.009 -4.813 1.00 0.00 O ATOM 282 CB THR A 23 -7.336 -1.723 -3.226 1.00 0.00 C ATOM 283 OG1 THR A 23 -6.935 -2.718 -2.279 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.742 -1.272 -2.881 1.00 0.00 C ATOM 0 H THR A 23 -8.208 -4.087 -4.216 1.00 0.00 H new ATOM 0 HA THR A 23 -7.539 -1.445 -5.345 1.00 0.00 H new ATOM 0 HB THR A 23 -6.645 -0.882 -3.176 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.312 -3.585 -2.536 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.761 -0.888 -1.861 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.052 -0.487 -3.571 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.426 -2.117 -2.963 1.00 0.00 H new ATOM 292 N THR A 24 -5.072 -1.970 -5.515 1.00 0.00 N ATOM 293 CA THR A 24 -3.757 -2.371 -5.903 1.00 0.00 C ATOM 294 C THR A 24 -2.701 -1.622 -5.103 1.00 0.00 C ATOM 295 O THR A 24 -2.825 -0.420 -4.889 1.00 0.00 O ATOM 296 CB THR A 24 -3.544 -2.147 -7.423 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.915 -0.793 -7.795 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.372 -3.130 -8.236 1.00 0.00 C ATOM 0 H THR A 24 -5.277 -0.984 -5.675 1.00 0.00 H new ATOM 0 HA THR A 24 -3.653 -3.435 -5.691 1.00 0.00 H new ATOM 0 HB THR A 24 -2.487 -2.307 -7.636 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.557 -0.439 -7.145 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.206 -2.954 -9.299 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.076 -4.149 -7.987 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.429 -2.993 -8.006 1.00 0.00 H new ATOM 306 N CYS A 25 -1.706 -2.329 -4.632 1.00 0.00 N ATOM 307 CA CYS A 25 -0.604 -1.719 -3.913 1.00 0.00 C ATOM 308 C CYS A 25 0.265 -0.998 -4.923 1.00 0.00 C ATOM 309 O CYS A 25 1.033 -1.625 -5.652 1.00 0.00 O ATOM 310 CB CYS A 25 0.209 -2.797 -3.155 1.00 0.00 C ATOM 311 SG CYS A 25 1.653 -2.179 -2.197 1.00 0.00 S ATOM 0 H CYS A 25 -1.632 -3.341 -4.733 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.977 -1.013 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.461 -3.318 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.563 -3.533 -3.877 1.00 0.00 H new ATOM 316 N GLN A 26 0.067 0.293 -5.039 1.00 0.00 N ATOM 317 CA GLN A 26 0.797 1.088 -5.989 1.00 0.00 C ATOM 318 C GLN A 26 1.925 1.801 -5.305 1.00 0.00 C ATOM 319 O GLN A 26 1.728 2.444 -4.258 1.00 0.00 O ATOM 320 CB GLN A 26 -0.122 2.092 -6.691 1.00 0.00 C ATOM 321 CG GLN A 26 -1.216 1.441 -7.516 1.00 0.00 C ATOM 322 CD GLN A 26 -2.126 2.437 -8.208 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.718 3.554 -8.567 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.354 2.045 -8.416 1.00 0.00 N ATOM 0 H GLN A 26 -0.603 0.818 -4.478 1.00 0.00 H new ATOM 0 HA GLN A 26 1.207 0.422 -6.748 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.579 2.738 -5.942 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.479 2.730 -7.339 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.759 0.796 -8.267 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.816 0.801 -6.869 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.653 1.120 -8.107 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.014 2.664 -8.888 1.00 0.00 H new ATOM 333 N VAL A 27 3.097 1.686 -5.873 1.00 0.00 N ATOM 334 CA VAL A 27 4.266 2.327 -5.335 1.00 0.00 C ATOM 335 C VAL A 27 4.284 3.772 -5.824 1.00 0.00 C ATOM 336 O VAL A 27 4.697 4.065 -6.946 1.00 0.00 O ATOM 337 CB VAL A 27 5.570 1.581 -5.745 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.793 2.203 -5.088 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.479 0.101 -5.393 1.00 0.00 C ATOM 0 H VAL A 27 3.267 1.145 -6.721 1.00 0.00 H new ATOM 0 HA VAL A 27 4.225 2.302 -4.246 1.00 0.00 H new ATOM 0 HB VAL A 27 5.679 1.678 -6.825 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.687 1.659 -5.394 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.880 3.246 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.690 2.150 -4.004 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.401 -0.401 -5.688 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.334 -0.009 -4.318 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.637 -0.347 -5.920 1.00 0.00 H new ATOM 349 N LEU A 28 3.749 4.643 -5.010 1.00 0.00 N ATOM 350 CA LEU A 28 3.622 6.050 -5.345 1.00 0.00 C ATOM 351 C LEU A 28 4.955 6.740 -5.187 1.00 0.00 C ATOM 352 O LEU A 28 5.404 7.494 -6.063 1.00 0.00 O ATOM 353 CB LEU A 28 2.587 6.707 -4.429 1.00 0.00 C ATOM 354 CG LEU A 28 1.173 6.125 -4.470 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.280 6.824 -3.462 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.588 6.254 -5.858 1.00 0.00 C ATOM 0 H LEU A 28 3.385 4.402 -4.088 1.00 0.00 H new ATOM 0 HA LEU A 28 3.296 6.142 -6.381 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.951 6.646 -3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.528 7.765 -4.684 1.00 0.00 H new ATOM 0 HG LEU A 28 1.231 5.068 -4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.722 6.397 -3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.688 6.691 -2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.231 7.888 -3.695 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.418 5.835 -5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.546 7.306 -6.139 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.214 5.714 -6.568 1.00 0.00 H new ATOM 368 N ASN A 29 5.577 6.465 -4.086 1.00 0.00 N ATOM 369 CA ASN A 29 6.863 7.003 -3.729 1.00 0.00 C ATOM 370 C ASN A 29 7.715 5.794 -3.397 1.00 0.00 C ATOM 371 O ASN A 29 7.156 4.714 -3.253 1.00 0.00 O ATOM 372 CB ASN A 29 6.751 7.899 -2.473 1.00 0.00 C ATOM 373 CG ASN A 29 5.902 9.165 -2.603 1.00 0.00 C ATOM 374 OD1 ASN A 29 4.948 9.245 -3.379 1.00 0.00 O ATOM 375 ND2 ASN A 29 6.233 10.159 -1.827 1.00 0.00 N ATOM 0 H ASN A 29 5.194 5.836 -3.380 1.00 0.00 H new ATOM 0 HA ASN A 29 7.278 7.611 -4.533 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.342 7.297 -1.662 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.757 8.194 -2.175 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.698 11.027 -1.854 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.027 10.069 -1.193 1.00 0.00 H new ATOM 382 N PRO A 30 9.054 5.917 -3.239 1.00 0.00 N ATOM 383 CA PRO A 30 9.899 4.755 -2.937 1.00 0.00 C ATOM 384 C PRO A 30 9.509 4.084 -1.624 1.00 0.00 C ATOM 385 O PRO A 30 9.585 2.861 -1.488 1.00 0.00 O ATOM 386 CB PRO A 30 11.314 5.342 -2.833 1.00 0.00 C ATOM 387 CG PRO A 30 11.246 6.619 -3.585 1.00 0.00 C ATOM 388 CD PRO A 30 9.859 7.147 -3.369 1.00 0.00 C ATOM 0 HA PRO A 30 9.804 3.981 -3.699 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.599 5.509 -1.794 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.055 4.668 -3.263 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.994 7.325 -3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.443 6.460 -4.645 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.797 7.766 -2.474 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.526 7.761 -4.206 1.00 0.00 H new ATOM 396 N TYR A 31 9.075 4.871 -0.661 1.00 0.00 N ATOM 397 CA TYR A 31 8.719 4.297 0.606 1.00 0.00 C ATOM 398 C TYR A 31 7.202 4.290 0.772 1.00 0.00 C ATOM 399 O TYR A 31 6.642 3.428 1.462 1.00 0.00 O ATOM 400 CB TYR A 31 9.347 5.119 1.735 1.00 0.00 C ATOM 401 CG TYR A 31 10.815 5.460 1.525 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.198 6.667 0.945 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.809 4.593 1.912 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.520 6.976 0.760 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.130 4.893 1.729 1.00 0.00 C ATOM 406 CZ TYR A 31 13.483 6.087 1.159 1.00 0.00 C ATOM 407 OH TYR A 31 14.806 6.398 0.985 1.00 0.00 O ATOM 0 H TYR A 31 8.964 5.882 -0.733 1.00 0.00 H new ATOM 0 HA TYR A 31 9.088 3.272 0.646 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.784 6.046 1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.245 4.567 2.669 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.440 7.371 0.636 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.540 3.653 2.371 1.00 0.00 H new ATOM 0 HE1 TYR A 31 12.801 7.913 0.303 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.892 4.191 2.033 1.00 0.00 H new ATOM 0 HH TYR A 31 15.362 5.664 1.321 1.00 0.00 H new ATOM 417 N TYR A 32 6.525 5.208 0.109 1.00 0.00 N ATOM 418 CA TYR A 32 5.089 5.267 0.215 1.00 0.00 C ATOM 419 C TYR A 32 4.435 4.465 -0.893 1.00 0.00 C ATOM 420 O TYR A 32 4.530 4.803 -2.073 1.00 0.00 O ATOM 421 CB TYR A 32 4.587 6.714 0.199 1.00 0.00 C ATOM 422 CG TYR A 32 3.175 6.882 0.730 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.093 7.110 -0.121 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.935 6.830 2.098 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.814 7.285 0.390 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.666 6.995 2.611 1.00 0.00 C ATOM 427 CZ TYR A 32 0.610 7.227 1.760 1.00 0.00 C ATOM 428 OH TYR A 32 -0.657 7.421 2.284 1.00 0.00 O ATOM 0 H TYR A 32 6.943 5.912 -0.499 1.00 0.00 H new ATOM 0 HA TYR A 32 4.810 4.827 1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.263 7.329 0.793 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.627 7.091 -0.823 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.252 7.151 -1.188 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.760 6.657 2.773 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.017 7.465 -0.276 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.501 6.942 3.677 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.273 6.761 1.904 1.00 0.00 H new ATOM 438 N SER A 33 3.772 3.440 -0.526 1.00 0.00 N ATOM 439 CA SER A 33 3.028 2.642 -1.446 1.00 0.00 C ATOM 440 C SER A 33 1.654 2.501 -0.855 1.00 0.00 C ATOM 441 O SER A 33 1.537 2.268 0.345 1.00 0.00 O ATOM 442 CB SER A 33 3.709 1.289 -1.623 1.00 0.00 C ATOM 443 OG SER A 33 5.064 1.463 -2.014 1.00 0.00 O ATOM 0 H SER A 33 3.723 3.116 0.440 1.00 0.00 H new ATOM 0 HA SER A 33 2.971 3.095 -2.436 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.662 0.727 -0.690 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.179 0.704 -2.375 1.00 0.00 H new ATOM 0 HG SER A 33 5.488 0.586 -2.122 1.00 0.00 H new ATOM 449 N GLN A 34 0.634 2.666 -1.639 1.00 0.00 N ATOM 450 CA GLN A 34 -0.695 2.696 -1.100 1.00 0.00 C ATOM 451 C GLN A 34 -1.646 1.844 -1.910 1.00 0.00 C ATOM 452 O GLN A 34 -1.525 1.767 -3.132 1.00 0.00 O ATOM 453 CB GLN A 34 -1.171 4.155 -1.009 1.00 0.00 C ATOM 454 CG GLN A 34 -2.566 4.328 -0.454 1.00 0.00 C ATOM 455 CD GLN A 34 -2.879 5.759 -0.115 1.00 0.00 C ATOM 456 OE1 GLN A 34 -2.620 6.200 0.990 1.00 0.00 O ATOM 457 NE2 GLN A 34 -3.476 6.469 -1.014 1.00 0.00 N ATOM 0 H GLN A 34 0.693 2.782 -2.651 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.681 2.267 -0.098 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.474 4.713 -0.384 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.132 4.599 -2.004 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.291 3.964 -1.182 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.676 3.714 0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.678 6.068 -1.930 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.746 7.431 -0.808 1.00 0.00 H new ATOM 466 N CYS A 35 -2.553 1.163 -1.218 1.00 0.00 N ATOM 467 CA CYS A 35 -3.560 0.361 -1.862 1.00 0.00 C ATOM 468 C CYS A 35 -4.597 1.262 -2.486 1.00 0.00 C ATOM 469 O CYS A 35 -5.406 1.898 -1.777 1.00 0.00 O ATOM 470 CB CYS A 35 -4.239 -0.568 -0.868 1.00 0.00 C ATOM 471 SG CYS A 35 -3.096 -1.558 0.139 1.00 0.00 S ATOM 0 H CYS A 35 -2.602 1.158 -0.199 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.076 -0.245 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.866 0.027 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.900 -1.242 -1.413 1.00 0.00 H new ATOM 476 N LEU A 36 -4.535 1.359 -3.767 1.00 0.00 N ATOM 477 CA LEU A 36 -5.435 2.128 -4.546 1.00 0.00 C ATOM 478 C LEU A 36 -6.264 1.182 -5.353 1.00 0.00 C ATOM 479 O LEU A 36 -5.705 0.521 -6.266 1.00 0.00 O ATOM 480 CB LEU A 36 -4.674 3.099 -5.452 1.00 0.00 C ATOM 481 CG LEU A 36 -3.888 4.208 -4.746 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.096 5.015 -5.745 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.825 5.118 -3.985 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.463 1.066 -5.084 1.00 0.00 O ATOM 0 H LEU A 36 -3.824 0.883 -4.323 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.076 2.728 -3.900 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.980 2.524 -6.064 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.388 3.564 -6.132 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.199 3.740 -4.043 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.544 5.798 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.395 4.363 -6.266 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.775 5.468 -6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.250 5.900 -3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.534 5.572 -4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.368 4.539 -3.238 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 10.080 -5.298 7.169 1.00 0.00 C HETATM 498 C2 MAN A 101 10.179 -5.422 8.697 1.00 0.00 C HETATM 499 C3 MAN A 101 10.417 -4.059 9.374 1.00 0.00 C HETATM 500 C4 MAN A 101 10.892 -2.971 8.386 1.00 0.00 C HETATM 501 C5 MAN A 101 11.808 -3.518 7.239 1.00 0.00 C HETATM 502 C6 MAN A 101 13.262 -3.698 7.647 1.00 0.00 C HETATM 503 O2 MAN A 101 11.279 -6.269 9.012 1.00 0.00 O HETATM 504 O3 MAN A 101 11.369 -4.211 10.411 1.00 0.00 O HETATM 505 O4 MAN A 101 9.801 -2.229 7.889 1.00 0.00 O HETATM 506 O5 MAN A 101 11.334 -4.802 6.674 1.00 0.00 O HETATM 507 O6 MAN A 101 13.417 -4.720 8.630 1.00 0.00 O HETATM 0 HO6 MAN A 101 14.364 -4.807 8.865 1.00 0.00 H new HETATM 0 HO4 MAN A 101 9.276 -2.788 7.279 1.00 0.00 H new HETATM 0 HO3 MAN A 101 11.406 -3.389 10.944 1.00 0.00 H new HETATM 0 HO2 MAN A 101 12.064 -5.721 9.223 1.00 0.00 H new HETATM 0 H62 MAN A 101 13.857 -3.946 6.768 1.00 0.00 H new HETATM 0 H61 MAN A 101 13.648 -2.757 8.038 1.00 0.00 H new HETATM 0 H5 MAN A 101 11.745 -2.738 6.480 1.00 0.00 H new HETATM 0 H4 MAN A 101 11.529 -2.295 8.957 1.00 0.00 H new HETATM 0 H3 MAN A 101 9.460 -3.725 9.776 1.00 0.00 H new HETATM 0 H2 MAN A 101 9.235 -5.827 9.062 1.00 0.00 H new