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 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.429 K(o=-0.43,f=-4!) USER MOD Set 2.1: A 24 THR OG1 : rot -160:sc= 0.789 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.697 K(o=1.5,f=-0.75) USER MOD Single : A 1 THR N :NH3+ 153:sc= 0.358 (180deg=0.0306) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.158 USER MOD Single : A 2 GLN : amide:sc= -0.792 K(o=-0.79,f=-2.8) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.93! K(o=-1.9!,f=0.44) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.0406 K(o=0.041,f=-1.4) USER MOD Single : A 13 TYR OH : rot 130:sc= -0.0285 USER MOD Single : A 17 THR OG1 : rot -94:sc= 0.0745 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -25:sc= 0.597 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -170:sc= 0 USER MOD Single : A 101 MAN O2 : rot 107:sc= 0.521 USER MOD Single : A 101 MAN O3 : rot 112:sc= 1.57 USER MOD Single : A 101 MAN O4 : rot -78:sc= 0.367 USER MOD Single : A 101 MAN O6 : rot 180:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.044 -7.638 6.245 1.00 0.00 N ATOM 2 CA THR A 1 -6.589 -7.204 4.945 1.00 0.00 C ATOM 3 C THR A 1 -6.244 -5.705 5.027 1.00 0.00 C ATOM 4 O THR A 1 -6.805 -4.986 5.865 1.00 0.00 O ATOM 5 CB THR A 1 -7.716 -7.451 3.932 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.290 -8.747 4.196 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.175 -7.461 2.524 1.00 0.00 C ATOM 0 H1 THR A 1 -7.686 -8.448 6.135 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.226 -7.920 6.823 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.547 -6.858 6.715 1.00 0.00 H new ATOM 0 HA THR A 1 -5.702 -7.754 4.629 1.00 0.00 H new ATOM 0 HB THR A 1 -8.457 -6.657 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.014 -8.920 3.558 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.990 -7.638 1.822 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.710 -6.499 2.306 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.433 -8.253 2.425 1.00 0.00 H new ATOM 17 N GLN A 2 -5.322 -5.240 4.205 1.00 0.00 N ATOM 18 CA GLN A 2 -4.904 -3.854 4.241 1.00 0.00 C ATOM 19 C GLN A 2 -5.930 -3.018 3.426 1.00 0.00 C ATOM 20 O GLN A 2 -6.338 -3.412 2.328 1.00 0.00 O ATOM 21 CB GLN A 2 -3.474 -3.757 3.676 1.00 0.00 C ATOM 22 CG GLN A 2 -2.610 -2.607 4.198 1.00 0.00 C ATOM 23 CD GLN A 2 -3.171 -1.253 3.908 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.890 -0.667 4.721 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.921 -0.779 2.741 1.00 0.00 N ATOM 0 H GLN A 2 -4.847 -5.806 3.502 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.881 -3.459 5.257 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.959 -4.694 3.888 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.541 -3.668 2.592 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.488 -2.716 5.276 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.617 -2.681 3.756 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.321 -1.296 2.098 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.323 0.114 2.457 1.00 0.00 H new ATOM 34 N SER A 3 -6.334 -1.901 3.979 1.00 0.00 N ATOM 35 CA SER A 3 -7.400 -1.075 3.438 1.00 0.00 C ATOM 36 C SER A 3 -6.961 -0.210 2.235 1.00 0.00 C ATOM 37 O SER A 3 -5.760 0.045 2.009 1.00 0.00 O ATOM 38 CB SER A 3 -7.932 -0.168 4.549 1.00 0.00 C ATOM 39 OG SER A 3 -8.295 -0.923 5.698 1.00 0.00 O ATOM 0 H SER A 3 -5.926 -1.528 4.836 1.00 0.00 H new ATOM 0 HA SER A 3 -8.173 -1.749 3.069 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.173 0.566 4.818 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.797 0.387 4.186 1.00 0.00 H new ATOM 0 HG SER A 3 -8.630 -0.319 6.394 1.00 0.00 H new ATOM 45 N HIS A 4 -7.956 0.249 1.487 1.00 0.00 N ATOM 46 CA HIS A 4 -7.769 1.134 0.355 1.00 0.00 C ATOM 47 C HIS A 4 -7.247 2.464 0.889 1.00 0.00 C ATOM 48 O HIS A 4 -7.748 2.961 1.902 1.00 0.00 O ATOM 49 CB HIS A 4 -9.130 1.330 -0.342 1.00 0.00 C ATOM 50 CG HIS A 4 -9.143 2.075 -1.660 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.300 2.512 -2.239 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.161 2.395 -2.527 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.032 3.065 -3.399 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.741 3.007 -3.598 1.00 0.00 N ATOM 0 H HIS A 4 -8.933 0.009 1.657 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.060 0.723 -0.364 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.567 0.345 -0.509 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.788 1.858 0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.107 2.202 -2.397 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.756 3.495 -4.075 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.249 3.361 -4.419 1.00 0.00 H new ATOM 63 N TYR A 5 -6.229 2.996 0.219 1.00 0.00 N ATOM 64 CA TYR A 5 -5.533 4.254 0.568 1.00 0.00 C ATOM 65 C TYR A 5 -4.557 4.080 1.730 1.00 0.00 C ATOM 66 O TYR A 5 -3.912 5.040 2.160 1.00 0.00 O ATOM 67 CB TYR A 5 -6.483 5.433 0.853 1.00 0.00 C ATOM 68 CG TYR A 5 -7.370 5.843 -0.296 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.852 6.483 -1.411 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.734 5.612 -0.250 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.673 6.877 -2.448 1.00 0.00 C ATOM 72 CE2 TYR A 5 -9.557 5.999 -1.279 1.00 0.00 C ATOM 73 CZ TYR A 5 -9.026 6.629 -2.373 1.00 0.00 C ATOM 74 OH TYR A 5 -9.850 7.017 -3.394 1.00 0.00 O ATOM 0 H TYR A 5 -5.843 2.554 -0.616 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.967 4.505 -0.329 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.115 5.171 1.702 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.886 6.294 1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.791 6.676 -1.469 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.159 5.118 0.611 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.258 7.376 -3.311 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.619 5.807 -1.226 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.773 6.766 -3.183 1.00 0.00 H new ATOM 84 N GLY A 6 -4.377 2.865 2.167 1.00 0.00 N ATOM 85 CA GLY A 6 -3.421 2.617 3.208 1.00 0.00 C ATOM 86 C GLY A 6 -2.100 2.257 2.612 1.00 0.00 C ATOM 87 O GLY A 6 -2.037 1.919 1.408 1.00 0.00 O ATOM 0 H GLY A 6 -4.872 2.042 1.824 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.317 3.502 3.836 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.772 1.809 3.851 1.00 0.00 H new ATOM 91 N GLN A 7 -1.056 2.316 3.396 1.00 0.00 N ATOM 92 CA GLN A 7 0.248 1.954 2.919 1.00 0.00 C ATOM 93 C GLN A 7 0.385 0.437 2.927 1.00 0.00 C ATOM 94 O GLN A 7 0.305 -0.198 3.973 1.00 0.00 O ATOM 95 CB GLN A 7 1.341 2.617 3.751 1.00 0.00 C ATOM 96 CG GLN A 7 2.760 2.315 3.285 1.00 0.00 C ATOM 97 CD GLN A 7 3.791 2.991 4.151 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.556 3.228 5.330 1.00 0.00 O ATOM 99 NE2 GLN A 7 4.938 3.281 3.605 1.00 0.00 N ATOM 0 H GLN A 7 -1.086 2.613 4.371 1.00 0.00 H new ATOM 0 HA GLN A 7 0.366 2.312 1.896 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.189 3.696 3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.236 2.296 4.787 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.925 1.238 3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.881 2.644 2.253 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.102 3.071 2.620 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.672 3.718 4.162 1.00 0.00 H new ATOM 108 N CYS A 8 0.558 -0.119 1.756 1.00 0.00 N ATOM 109 CA CYS A 8 0.661 -1.561 1.578 1.00 0.00 C ATOM 110 C CYS A 8 2.047 -2.067 1.893 1.00 0.00 C ATOM 111 O CYS A 8 2.205 -3.072 2.555 1.00 0.00 O ATOM 112 CB CYS A 8 0.280 -1.928 0.155 1.00 0.00 C ATOM 113 SG CYS A 8 1.046 -0.850 -1.109 1.00 0.00 S ATOM 0 H CYS A 8 0.633 0.411 0.888 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.027 -2.037 2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.571 -2.961 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.804 -1.879 0.054 1.00 0.00 H new ATOM 118 N GLY A 9 3.046 -1.367 1.427 1.00 0.00 N ATOM 119 CA GLY A 9 4.381 -1.794 1.659 1.00 0.00 C ATOM 120 C GLY A 9 5.341 -1.124 0.747 1.00 0.00 C ATOM 121 O GLY A 9 5.473 -1.503 -0.404 1.00 0.00 O ATOM 0 H GLY A 9 2.953 -0.505 0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.655 -1.584 2.693 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.446 -2.874 1.525 1.00 0.00 H new ATOM 125 N GLY A 10 5.957 -0.089 1.231 1.00 0.00 N ATOM 126 CA GLY A 10 6.973 0.586 0.480 1.00 0.00 C ATOM 127 C GLY A 10 8.293 0.331 1.123 1.00 0.00 C ATOM 128 O GLY A 10 8.372 -0.506 2.044 1.00 0.00 O ATOM 0 H GLY A 10 5.772 0.310 2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.980 0.231 -0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.770 1.656 0.447 1.00 0.00 H new ATOM 132 N ILE A 11 9.319 1.019 0.691 1.00 0.00 N ATOM 133 CA ILE A 11 10.625 0.862 1.296 1.00 0.00 C ATOM 134 C ILE A 11 10.546 1.301 2.760 1.00 0.00 C ATOM 135 O ILE A 11 10.114 2.415 3.058 1.00 0.00 O ATOM 136 CB ILE A 11 11.701 1.705 0.560 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.758 1.327 -0.924 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.068 1.507 1.207 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.704 2.185 -1.736 1.00 0.00 C ATOM 0 H ILE A 11 9.280 1.692 -0.074 1.00 0.00 H new ATOM 0 HA ILE A 11 10.916 -0.186 1.224 1.00 0.00 H new ATOM 0 HB ILE A 11 11.426 2.757 0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.062 0.284 -1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.757 1.405 -1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.811 2.105 0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.026 1.820 2.250 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.346 0.454 1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.690 1.858 -2.776 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.390 3.227 -1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.714 2.089 -1.339 1.00 0.00 H new ATOM 151 N GLY A 12 10.875 0.409 3.658 1.00 0.00 N ATOM 152 CA GLY A 12 10.856 0.744 5.056 1.00 0.00 C ATOM 153 C GLY A 12 9.610 0.238 5.747 1.00 0.00 C ATOM 154 O GLY A 12 9.518 0.271 6.978 1.00 0.00 O ATOM 0 H GLY A 12 11.157 -0.548 3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.736 0.321 5.541 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.918 1.826 5.170 1.00 0.00 H new ATOM 158 N TYR A 13 8.660 -0.235 4.973 1.00 0.00 N ATOM 159 CA TYR A 13 7.435 -0.770 5.523 1.00 0.00 C ATOM 160 C TYR A 13 7.550 -2.274 5.563 1.00 0.00 C ATOM 161 O TYR A 13 8.036 -2.896 4.603 1.00 0.00 O ATOM 162 CB TYR A 13 6.221 -0.346 4.667 1.00 0.00 C ATOM 163 CG TYR A 13 4.848 -0.802 5.185 1.00 0.00 C ATOM 164 CD1 TYR A 13 4.012 0.087 5.818 1.00 0.00 C ATOM 165 CD2 TYR A 13 4.391 -2.112 5.023 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.769 -0.293 6.279 1.00 0.00 C ATOM 167 CE2 TYR A 13 3.148 -2.502 5.488 1.00 0.00 C ATOM 168 CZ TYR A 13 2.342 -1.583 6.109 1.00 0.00 C ATOM 169 OH TYR A 13 1.099 -1.955 6.576 1.00 0.00 O ATOM 0 H TYR A 13 8.713 -0.260 3.955 1.00 0.00 H new ATOM 0 HA TYR A 13 7.282 -0.380 6.529 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.217 0.741 4.589 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.357 -0.737 3.659 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.336 1.108 5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.021 -2.835 4.525 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.133 0.426 6.774 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.815 -3.522 5.363 1.00 0.00 H new ATOM 0 HH TYR A 13 0.608 -2.418 5.865 1.00 0.00 H new ATOM 179 N SER A 14 7.131 -2.854 6.644 1.00 0.00 N ATOM 180 CA SER A 14 7.161 -4.275 6.790 1.00 0.00 C ATOM 181 C SER A 14 5.898 -4.701 7.513 1.00 0.00 C ATOM 182 O SER A 14 5.750 -4.438 8.707 1.00 0.00 O ATOM 183 CB SER A 14 8.404 -4.694 7.582 1.00 0.00 C ATOM 184 OG SER A 14 9.609 -4.077 7.025 1.00 0.00 O ATOM 0 H SER A 14 6.758 -2.354 7.451 1.00 0.00 H new ATOM 0 HA SER A 14 7.208 -4.757 5.814 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.290 -4.403 8.626 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.504 -5.779 7.563 1.00 0.00 H new ATOM 189 N GLY A 15 4.973 -5.288 6.800 1.00 0.00 N ATOM 190 CA GLY A 15 3.732 -5.679 7.405 1.00 0.00 C ATOM 191 C GLY A 15 2.814 -6.325 6.406 1.00 0.00 C ATOM 192 O GLY A 15 3.302 -6.929 5.436 1.00 0.00 O ATOM 0 H GLY A 15 5.056 -5.504 5.807 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.927 -6.372 8.223 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.245 -4.805 7.837 1.00 0.00 H new ATOM 196 N PRO A 16 1.489 -6.185 6.579 1.00 0.00 N ATOM 197 CA PRO A 16 0.507 -6.811 5.709 1.00 0.00 C ATOM 198 C PRO A 16 0.408 -6.095 4.373 1.00 0.00 C ATOM 199 O PRO A 16 -0.154 -5.008 4.272 1.00 0.00 O ATOM 200 CB PRO A 16 -0.824 -6.695 6.479 1.00 0.00 C ATOM 201 CG PRO A 16 -0.481 -6.059 7.794 1.00 0.00 C ATOM 202 CD PRO A 16 0.837 -5.369 7.608 1.00 0.00 C ATOM 0 HA PRO A 16 0.774 -7.842 5.479 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.543 -6.090 5.928 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.278 -7.675 6.625 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.251 -5.348 8.093 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.417 -6.809 8.582 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.710 -4.336 7.285 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.415 -5.345 8.532 1.00 0.00 H new ATOM 210 N THR A 17 0.976 -6.694 3.369 1.00 0.00 N ATOM 211 CA THR A 17 1.002 -6.124 2.051 1.00 0.00 C ATOM 212 C THR A 17 -0.262 -6.447 1.253 1.00 0.00 C ATOM 213 O THR A 17 -0.540 -5.814 0.235 1.00 0.00 O ATOM 214 CB THR A 17 2.234 -6.639 1.305 1.00 0.00 C ATOM 215 OG1 THR A 17 2.361 -8.060 1.541 1.00 0.00 O ATOM 216 CG2 THR A 17 3.492 -5.932 1.775 1.00 0.00 C ATOM 0 H THR A 17 1.439 -7.600 3.440 1.00 0.00 H new ATOM 0 HA THR A 17 1.047 -5.040 2.156 1.00 0.00 H new ATOM 0 HB THR A 17 2.111 -6.439 0.241 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.964 -8.213 2.298 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.352 -6.318 1.228 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.397 -4.861 1.594 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.632 -6.108 2.842 1.00 0.00 H new ATOM 224 N VAL A 18 -1.027 -7.423 1.722 1.00 0.00 N ATOM 225 CA VAL A 18 -2.228 -7.869 1.023 1.00 0.00 C ATOM 226 C VAL A 18 -3.316 -6.799 1.093 1.00 0.00 C ATOM 227 O VAL A 18 -3.894 -6.554 2.163 1.00 0.00 O ATOM 228 CB VAL A 18 -2.772 -9.203 1.613 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.964 -9.716 0.811 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.674 -10.258 1.674 1.00 0.00 C ATOM 0 H VAL A 18 -0.837 -7.925 2.589 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.953 -8.041 -0.018 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.111 -9.001 2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.322 -10.649 1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.763 -8.975 0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.660 -9.891 -0.221 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.079 -11.181 2.090 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.296 -10.448 0.670 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.861 -9.901 2.306 1.00 0.00 H new ATOM 240 N CYS A 19 -3.592 -6.180 -0.036 1.00 0.00 N ATOM 241 CA CYS A 19 -4.587 -5.127 -0.122 1.00 0.00 C ATOM 242 C CYS A 19 -5.987 -5.718 -0.280 1.00 0.00 C ATOM 243 O CYS A 19 -6.145 -6.921 -0.571 1.00 0.00 O ATOM 244 CB CYS A 19 -4.284 -4.177 -1.304 1.00 0.00 C ATOM 245 SG CYS A 19 -2.642 -3.370 -1.258 1.00 0.00 S ATOM 0 H CYS A 19 -3.133 -6.392 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.547 -4.556 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.367 -4.741 -2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.050 -3.403 -1.332 1.00 0.00 H new ATOM 250 N ALA A 20 -6.991 -4.884 -0.050 1.00 0.00 N ATOM 251 CA ALA A 20 -8.384 -5.251 -0.203 1.00 0.00 C ATOM 252 C ALA A 20 -8.679 -5.630 -1.652 1.00 0.00 C ATOM 253 O ALA A 20 -7.988 -5.174 -2.580 1.00 0.00 O ATOM 254 CB ALA A 20 -9.269 -4.092 0.234 1.00 0.00 C ATOM 0 H ALA A 20 -6.854 -3.920 0.253 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.595 -6.116 0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.316 -4.370 0.118 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.070 -3.856 1.279 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.055 -3.219 -0.382 1.00 0.00 H new ATOM 260 N SER A 21 -9.681 -6.451 -1.841 1.00 0.00 N ATOM 261 CA SER A 21 -10.054 -6.932 -3.145 1.00 0.00 C ATOM 262 C SER A 21 -10.433 -5.768 -4.058 1.00 0.00 C ATOM 263 O SER A 21 -11.343 -4.982 -3.751 1.00 0.00 O ATOM 264 CB SER A 21 -11.208 -7.916 -3.002 1.00 0.00 C ATOM 265 OG SER A 21 -10.870 -8.935 -2.066 1.00 0.00 O ATOM 0 H SER A 21 -10.266 -6.807 -1.085 1.00 0.00 H new ATOM 0 HA SER A 21 -9.207 -7.443 -3.602 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.105 -7.391 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.438 -8.362 -3.970 1.00 0.00 H new ATOM 0 HG SER A 21 -11.619 -9.561 -1.980 1.00 0.00 H new ATOM 271 N GLY A 22 -9.691 -5.626 -5.131 1.00 0.00 N ATOM 272 CA GLY A 22 -9.942 -4.565 -6.063 1.00 0.00 C ATOM 273 C GLY A 22 -8.956 -3.429 -5.910 1.00 0.00 C ATOM 274 O GLY A 22 -8.900 -2.528 -6.748 1.00 0.00 O ATOM 0 H GLY A 22 -8.910 -6.235 -5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.890 -4.956 -7.079 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.954 -4.188 -5.918 1.00 0.00 H new ATOM 278 N THR A 23 -8.165 -3.462 -4.862 1.00 0.00 N ATOM 279 CA THR A 23 -7.197 -2.419 -4.647 1.00 0.00 C ATOM 280 C THR A 23 -5.801 -2.974 -4.865 1.00 0.00 C ATOM 281 O THR A 23 -5.493 -4.093 -4.432 1.00 0.00 O ATOM 282 CB THR A 23 -7.332 -1.768 -3.238 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.060 -2.713 -2.198 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.736 -1.228 -3.040 1.00 0.00 C ATOM 0 H THR A 23 -8.174 -4.195 -4.152 1.00 0.00 H new ATOM 0 HA THR A 23 -7.386 -1.625 -5.369 1.00 0.00 H new ATOM 0 HB THR A 23 -6.604 -0.958 -3.185 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.240 -3.619 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.816 -0.776 -2.051 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.947 -0.477 -3.801 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.455 -2.043 -3.126 1.00 0.00 H new ATOM 292 N THR A 24 -4.977 -2.231 -5.544 1.00 0.00 N ATOM 293 CA THR A 24 -3.660 -2.691 -5.883 1.00 0.00 C ATOM 294 C THR A 24 -2.582 -1.842 -5.227 1.00 0.00 C ATOM 295 O THR A 24 -2.673 -0.621 -5.207 1.00 0.00 O ATOM 296 CB THR A 24 -3.471 -2.706 -7.417 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.837 -1.416 -7.981 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.318 -3.803 -8.057 1.00 0.00 C ATOM 0 H THR A 24 -5.196 -1.293 -5.878 1.00 0.00 H new ATOM 0 HA THR A 24 -3.559 -3.708 -5.503 1.00 0.00 H new ATOM 0 HB THR A 24 -2.420 -2.907 -7.627 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.022 -1.518 -8.938 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.169 -3.795 -9.137 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.020 -4.772 -7.657 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.370 -3.626 -7.835 1.00 0.00 H new ATOM 306 N CYS A 25 -1.597 -2.492 -4.664 1.00 0.00 N ATOM 307 CA CYS A 25 -0.470 -1.826 -4.049 1.00 0.00 C ATOM 308 C CYS A 25 0.357 -1.123 -5.125 1.00 0.00 C ATOM 309 O CYS A 25 0.937 -1.776 -6.012 1.00 0.00 O ATOM 310 CB CYS A 25 0.395 -2.849 -3.290 1.00 0.00 C ATOM 311 SG CYS A 25 1.847 -2.135 -2.446 1.00 0.00 S ATOM 0 H CYS A 25 -1.551 -3.510 -4.617 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.832 -1.083 -3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.227 -3.354 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.736 -3.609 -3.993 1.00 0.00 H new ATOM 316 N GLN A 26 0.355 0.190 -5.100 1.00 0.00 N ATOM 317 CA GLN A 26 1.090 0.975 -6.057 1.00 0.00 C ATOM 318 C GLN A 26 2.075 1.898 -5.369 1.00 0.00 C ATOM 319 O GLN A 26 1.755 2.535 -4.356 1.00 0.00 O ATOM 320 CB GLN A 26 0.142 1.747 -6.977 1.00 0.00 C ATOM 321 CG GLN A 26 -0.738 0.834 -7.820 1.00 0.00 C ATOM 322 CD GLN A 26 -1.619 1.574 -8.796 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.276 2.655 -9.280 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.752 1.008 -9.098 1.00 0.00 N ATOM 0 H GLN A 26 -0.158 0.742 -4.413 1.00 0.00 H new ATOM 0 HA GLN A 26 1.667 0.291 -6.679 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.491 2.398 -6.374 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.726 2.390 -7.635 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.104 0.140 -8.371 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.365 0.236 -7.159 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.003 0.113 -8.678 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.389 1.460 -9.755 1.00 0.00 H new ATOM 333 N VAL A 27 3.271 1.941 -5.902 1.00 0.00 N ATOM 334 CA VAL A 27 4.352 2.746 -5.367 1.00 0.00 C ATOM 335 C VAL A 27 4.149 4.203 -5.777 1.00 0.00 C ATOM 336 O VAL A 27 4.359 4.564 -6.939 1.00 0.00 O ATOM 337 CB VAL A 27 5.726 2.232 -5.906 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.891 3.029 -5.355 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.910 0.756 -5.598 1.00 0.00 C ATOM 0 H VAL A 27 3.530 1.410 -6.734 1.00 0.00 H new ATOM 0 HA VAL A 27 4.351 2.668 -4.280 1.00 0.00 H new ATOM 0 HB VAL A 27 5.713 2.371 -6.987 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.824 2.635 -5.758 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.785 4.075 -5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.903 2.951 -4.268 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.873 0.421 -5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.877 0.603 -4.519 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.112 0.183 -6.070 1.00 0.00 H new ATOM 349 N LEU A 28 3.680 5.019 -4.854 1.00 0.00 N ATOM 350 CA LEU A 28 3.446 6.434 -5.142 1.00 0.00 C ATOM 351 C LEU A 28 4.750 7.176 -4.986 1.00 0.00 C ATOM 352 O LEU A 28 5.140 7.991 -5.826 1.00 0.00 O ATOM 353 CB LEU A 28 2.403 7.038 -4.186 1.00 0.00 C ATOM 354 CG LEU A 28 1.011 6.394 -4.156 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.103 7.159 -3.212 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.400 6.346 -5.544 1.00 0.00 C ATOM 0 H LEU A 28 3.452 4.736 -3.901 1.00 0.00 H new ATOM 0 HA LEU A 28 3.064 6.525 -6.159 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.812 7.002 -3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.281 8.090 -4.443 1.00 0.00 H new ATOM 0 HG LEU A 28 1.119 5.370 -3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.883 6.694 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.526 7.143 -2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.012 8.191 -3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.586 5.885 -5.492 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.306 7.359 -5.936 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.040 5.760 -6.203 1.00 0.00 H new ATOM 368 N ASN A 29 5.417 6.856 -3.924 1.00 0.00 N ATOM 369 CA ASN A 29 6.698 7.400 -3.580 1.00 0.00 C ATOM 370 C ASN A 29 7.544 6.198 -3.295 1.00 0.00 C ATOM 371 O ASN A 29 6.982 5.132 -3.101 1.00 0.00 O ATOM 372 CB ASN A 29 6.609 8.253 -2.303 1.00 0.00 C ATOM 373 CG ASN A 29 5.698 9.456 -2.389 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.531 10.060 -3.442 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.105 9.816 -1.278 1.00 0.00 N ATOM 0 H ASN A 29 5.072 6.180 -3.242 1.00 0.00 H new ATOM 0 HA ASN A 29 7.090 8.037 -4.372 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.268 7.618 -1.485 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.611 8.595 -2.044 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.481 10.623 -1.271 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.267 9.290 -0.420 1.00 0.00 H new ATOM 382 N PRO A 30 8.879 6.305 -3.245 1.00 0.00 N ATOM 383 CA PRO A 30 9.734 5.140 -2.987 1.00 0.00 C ATOM 384 C PRO A 30 9.379 4.448 -1.668 1.00 0.00 C ATOM 385 O PRO A 30 9.337 3.215 -1.581 1.00 0.00 O ATOM 386 CB PRO A 30 11.144 5.735 -2.911 1.00 0.00 C ATOM 387 CG PRO A 30 11.057 7.001 -3.682 1.00 0.00 C ATOM 388 CD PRO A 30 9.673 7.531 -3.449 1.00 0.00 C ATOM 0 HA PRO A 30 9.623 4.376 -3.756 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.442 5.919 -1.879 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.883 5.059 -3.340 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.810 7.715 -3.347 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.234 6.825 -4.743 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.633 8.187 -2.580 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.313 8.108 -4.301 1.00 0.00 H new ATOM 396 N TYR A 31 9.086 5.230 -0.647 1.00 0.00 N ATOM 397 CA TYR A 31 8.798 4.631 0.625 1.00 0.00 C ATOM 398 C TYR A 31 7.287 4.508 0.847 1.00 0.00 C ATOM 399 O TYR A 31 6.828 3.589 1.537 1.00 0.00 O ATOM 400 CB TYR A 31 9.436 5.481 1.749 1.00 0.00 C ATOM 401 CG TYR A 31 10.961 5.597 1.683 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.583 6.451 0.781 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.769 4.857 2.529 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.956 6.554 0.722 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.143 4.953 2.478 1.00 0.00 C ATOM 406 CZ TYR A 31 13.731 5.802 1.573 1.00 0.00 C ATOM 407 OH TYR A 31 15.106 5.899 1.518 1.00 0.00 O ATOM 0 H TYR A 31 9.043 6.249 -0.677 1.00 0.00 H new ATOM 0 HA TYR A 31 9.221 3.626 0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.008 6.483 1.714 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.160 5.050 2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.978 7.046 0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.313 4.190 3.245 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.421 7.222 0.011 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.754 4.364 3.146 1.00 0.00 H new ATOM 0 HH TYR A 31 15.503 5.303 2.187 1.00 0.00 H new ATOM 417 N TYR A 32 6.507 5.383 0.243 1.00 0.00 N ATOM 418 CA TYR A 32 5.075 5.281 0.372 1.00 0.00 C ATOM 419 C TYR A 32 4.440 4.516 -0.791 1.00 0.00 C ATOM 420 O TYR A 32 4.403 5.008 -1.930 1.00 0.00 O ATOM 421 CB TYR A 32 4.409 6.651 0.565 1.00 0.00 C ATOM 422 CG TYR A 32 2.977 6.550 1.053 1.00 0.00 C ATOM 423 CD1 TYR A 32 1.900 6.651 0.183 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.711 6.334 2.398 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.601 6.536 0.643 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.420 6.222 2.865 1.00 0.00 C ATOM 427 CZ TYR A 32 0.369 6.319 1.985 1.00 0.00 C ATOM 428 OH TYR A 32 -0.925 6.194 2.451 1.00 0.00 O ATOM 0 H TYR A 32 6.837 6.158 -0.332 1.00 0.00 H new ATOM 0 HA TYR A 32 4.894 4.702 1.277 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.990 7.234 1.279 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.428 7.194 -0.380 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.079 6.822 -0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.534 6.252 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.228 6.616 -0.045 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.235 6.059 3.916 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.911 6.044 3.419 1.00 0.00 H new ATOM 438 N SER A 33 3.887 3.384 -0.497 1.00 0.00 N ATOM 439 CA SER A 33 3.158 2.622 -1.470 1.00 0.00 C ATOM 440 C SER A 33 1.742 2.470 -0.942 1.00 0.00 C ATOM 441 O SER A 33 1.558 2.157 0.235 1.00 0.00 O ATOM 442 CB SER A 33 3.833 1.268 -1.695 1.00 0.00 C ATOM 443 OG SER A 33 5.203 1.448 -2.036 1.00 0.00 O ATOM 0 H SER A 33 3.926 2.956 0.428 1.00 0.00 H new ATOM 0 HA SER A 33 3.139 3.122 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.753 0.660 -0.794 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.321 0.727 -2.491 1.00 0.00 H new ATOM 0 HG SER A 33 5.582 0.593 -2.330 1.00 0.00 H new ATOM 449 N GLN A 34 0.768 2.700 -1.773 1.00 0.00 N ATOM 450 CA GLN A 34 -0.614 2.741 -1.344 1.00 0.00 C ATOM 451 C GLN A 34 -1.471 1.785 -2.154 1.00 0.00 C ATOM 452 O GLN A 34 -1.225 1.581 -3.336 1.00 0.00 O ATOM 453 CB GLN A 34 -1.110 4.190 -1.474 1.00 0.00 C ATOM 454 CG GLN A 34 -2.579 4.430 -1.183 1.00 0.00 C ATOM 455 CD GLN A 34 -2.940 5.908 -1.221 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.278 6.456 -2.255 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.937 6.546 -0.084 1.00 0.00 N ATOM 0 H GLN A 34 0.902 2.866 -2.771 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.691 2.418 -0.306 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.522 4.814 -0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.902 4.532 -2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.184 3.891 -1.912 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.824 4.023 -0.202 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.650 6.066 0.769 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.222 7.525 -0.048 1.00 0.00 H new ATOM 466 N CYS A 35 -2.432 1.159 -1.501 1.00 0.00 N ATOM 467 CA CYS A 35 -3.367 0.303 -2.176 1.00 0.00 C ATOM 468 C CYS A 35 -4.412 1.161 -2.859 1.00 0.00 C ATOM 469 O CYS A 35 -5.242 1.801 -2.183 1.00 0.00 O ATOM 470 CB CYS A 35 -4.056 -0.640 -1.189 1.00 0.00 C ATOM 471 SG CYS A 35 -2.931 -1.662 -0.188 1.00 0.00 S ATOM 0 H CYS A 35 -2.579 1.234 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.828 -0.298 -2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.678 -0.048 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.723 -1.299 -1.745 1.00 0.00 H new ATOM 476 N LEU A 36 -4.336 1.219 -4.158 1.00 0.00 N ATOM 477 CA LEU A 36 -5.264 1.937 -4.976 1.00 0.00 C ATOM 478 C LEU A 36 -6.203 0.948 -5.587 1.00 0.00 C ATOM 479 O LEU A 36 -7.342 0.864 -5.136 1.00 0.00 O ATOM 480 CB LEU A 36 -4.547 2.729 -6.079 1.00 0.00 C ATOM 481 CG LEU A 36 -3.637 3.868 -5.620 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.974 4.526 -6.818 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.431 4.894 -4.832 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.771 0.184 -6.487 1.00 0.00 O ATOM 0 H LEU A 36 -3.602 0.752 -4.691 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.805 2.656 -4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.950 2.031 -6.667 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.302 3.144 -6.747 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.863 3.455 -4.973 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.329 5.336 -6.477 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.378 3.788 -7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.739 4.927 -7.483 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.769 5.699 -4.512 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.222 5.303 -5.461 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.873 4.418 -3.957 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 10.817 -4.610 7.529 1.00 0.00 C HETATM 498 C2 MAN A 101 10.901 -4.561 9.096 1.00 0.00 C HETATM 499 C3 MAN A 101 11.707 -3.350 9.582 1.00 0.00 C HETATM 500 C4 MAN A 101 11.520 -2.150 8.649 1.00 0.00 C HETATM 501 C5 MAN A 101 11.961 -2.508 7.195 1.00 0.00 C HETATM 502 C6 MAN A 101 13.352 -2.001 6.833 1.00 0.00 C HETATM 503 O2 MAN A 101 11.586 -5.722 9.548 1.00 0.00 O HETATM 504 O3 MAN A 101 13.062 -3.740 9.706 1.00 0.00 O HETATM 505 O4 MAN A 101 10.153 -1.754 8.659 1.00 0.00 O HETATM 506 O5 MAN A 101 11.950 -3.957 6.976 1.00 0.00 O HETATM 507 O6 MAN A 101 14.353 -2.672 7.581 1.00 0.00 O HETATM 0 HO6 MAN A 101 15.235 -2.329 7.328 1.00 0.00 H new HETATM 0 HO4 MAN A 101 9.631 -2.366 8.099 1.00 0.00 H new HETATM 0 HO3 MAN A 101 13.599 -3.275 9.031 1.00 0.00 H new HETATM 0 HO2 MAN A 101 12.484 -5.474 9.851 1.00 0.00 H new HETATM 0 H62 MAN A 101 13.530 -2.149 5.768 1.00 0.00 H new HETATM 0 H61 MAN A 101 13.411 -0.929 7.021 1.00 0.00 H new HETATM 0 H5 MAN A 101 11.232 -2.008 6.557 1.00 0.00 H new HETATM 0 H4 MAN A 101 12.142 -1.328 9.002 1.00 0.00 H new HETATM 0 H3 MAN A 101 11.347 -3.023 10.557 1.00 0.00 H new HETATM 0 H2 MAN A 101 9.884 -4.499 9.483 1.00 0.00 H new