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 120:sc= 0.268 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.58! C(o=-1.3!,f=-3.9!) USER MOD Set 2.1: A 24 THR OG1 : rot -54:sc= 1.35 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.0737 K(o=1.3,f=-0.29) USER MOD Single : A 1 THR N :NH3+ -137:sc= 0.158 (180deg=-0.0113) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0927 USER MOD Single : A 2 GLN :FLIP amide:sc= 0 F(o=-2.6!,f=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0.137 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.363 F(o=-1.3,f=-0.36) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.37 X(o=-1.4,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0372 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -49:sc= 0.982 USER MOD Single : A 29 ASN : amide:sc= -0.0198 X(o=-0.02,f=-0.18) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=-0.00618 USER MOD Single : A 101 MAN O2 : rot 157:sc= 0.0521 USER MOD Single : A 101 MAN O3 : rot 149:sc= 0.0507 USER MOD Single : A 101 MAN O4 : rot -156:sc= 1.53 USER MOD Single : A 101 MAN O6 : rot -63:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.727 -7.672 5.439 1.00 0.00 N ATOM 2 CA THR A 1 -5.311 -7.070 4.188 1.00 0.00 C ATOM 3 C THR A 1 -5.281 -5.564 4.359 1.00 0.00 C ATOM 4 O THR A 1 -6.007 -5.026 5.196 1.00 0.00 O ATOM 5 CB THR A 1 -6.295 -7.457 3.067 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.641 -7.303 3.547 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.076 -8.891 2.615 1.00 0.00 C ATOM 0 H1 THR A 1 -5.133 -8.502 5.639 1.00 0.00 H new ATOM 0 H2 THR A 1 -5.625 -6.980 6.208 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.722 -7.967 5.369 1.00 0.00 H new ATOM 0 HA THR A 1 -4.318 -7.428 3.916 1.00 0.00 H new ATOM 0 HB THR A 1 -6.123 -6.802 2.213 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.271 -7.546 2.837 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.785 -9.135 1.824 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.059 -9.003 2.239 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.227 -9.565 3.458 1.00 0.00 H new ATOM 17 N GLN A 2 -4.451 -4.887 3.604 1.00 0.00 N ATOM 18 CA GLN A 2 -4.324 -3.465 3.744 1.00 0.00 C ATOM 19 C GLN A 2 -5.471 -2.751 3.018 1.00 0.00 C ATOM 20 O GLN A 2 -5.832 -3.103 1.886 1.00 0.00 O ATOM 21 CB GLN A 2 -2.940 -3.001 3.275 1.00 0.00 C ATOM 22 CG GLN A 2 -2.212 -2.125 4.303 1.00 0.00 C ATOM 23 CD GLN A 2 -2.880 -0.785 4.554 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.472 -0.227 3.548 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 -2.819 -0.238 5.651 1.00 0.00 N flip ATOM 0 H GLN A 2 -3.855 -5.302 2.887 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.404 -3.197 4.798 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.327 -3.875 3.054 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.048 -2.444 2.344 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.145 -2.668 5.246 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.192 -1.953 3.961 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.346 -0.702 6.426 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.242 0.680 5.787 1.00 0.00 H new ATOM 34 N SER A 3 -6.026 -1.776 3.689 1.00 0.00 N ATOM 35 CA SER A 3 -7.182 -1.040 3.255 1.00 0.00 C ATOM 36 C SER A 3 -6.891 0.001 2.150 1.00 0.00 C ATOM 37 O SER A 3 -5.735 0.395 1.898 1.00 0.00 O ATOM 38 CB SER A 3 -7.784 -0.388 4.488 1.00 0.00 C ATOM 39 OG SER A 3 -6.743 0.140 5.310 1.00 0.00 O ATOM 0 H SER A 3 -5.669 -1.461 4.591 1.00 0.00 H new ATOM 0 HA SER A 3 -7.881 -1.733 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.467 0.409 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.368 -1.118 5.048 1.00 0.00 H new ATOM 0 HG SER A 3 -7.135 0.561 6.103 1.00 0.00 H new ATOM 45 N HIS A 4 -7.960 0.440 1.508 1.00 0.00 N ATOM 46 CA HIS A 4 -7.925 1.411 0.427 1.00 0.00 C ATOM 47 C HIS A 4 -7.426 2.764 0.967 1.00 0.00 C ATOM 48 O HIS A 4 -7.918 3.246 1.997 1.00 0.00 O ATOM 49 CB HIS A 4 -9.347 1.542 -0.154 1.00 0.00 C ATOM 50 CG HIS A 4 -9.451 2.211 -1.499 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.564 2.319 -2.503 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -10.615 2.758 -1.971 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -9.199 2.912 -3.554 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -10.439 3.167 -3.206 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.903 0.122 1.731 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.243 1.087 -0.359 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.780 0.545 -0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.958 2.100 0.556 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -7.591 2.013 -2.482 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -11.536 2.840 -1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.756 3.135 -4.513 1.00 0.00 H new ATOM 63 N TYR A 5 -6.427 3.332 0.285 1.00 0.00 N ATOM 64 CA TYR A 5 -5.793 4.620 0.644 1.00 0.00 C ATOM 65 C TYR A 5 -4.859 4.522 1.845 1.00 0.00 C ATOM 66 O TYR A 5 -4.482 5.527 2.444 1.00 0.00 O ATOM 67 CB TYR A 5 -6.795 5.791 0.763 1.00 0.00 C ATOM 68 CG TYR A 5 -7.277 6.293 -0.581 1.00 0.00 C ATOM 69 CD1 TYR A 5 -8.421 5.787 -1.177 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.563 7.269 -1.263 1.00 0.00 C ATOM 71 CE1 TYR A 5 -8.836 6.233 -2.417 1.00 0.00 C ATOM 72 CE2 TYR A 5 -6.974 7.723 -2.498 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.111 7.202 -3.072 1.00 0.00 C ATOM 74 OH TYR A 5 -8.520 7.641 -4.315 1.00 0.00 O ATOM 0 H TYR A 5 -6.023 2.907 -0.550 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.158 4.863 -0.208 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.653 5.470 1.354 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.324 6.612 1.304 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.998 5.032 -0.664 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.669 7.680 -0.818 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.726 5.823 -2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.406 8.484 -3.013 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.900 8.327 -4.640 1.00 0.00 H new ATOM 84 N GLY A 6 -4.455 3.317 2.163 1.00 0.00 N ATOM 85 CA GLY A 6 -3.477 3.122 3.199 1.00 0.00 C ATOM 86 C GLY A 6 -2.184 2.629 2.599 1.00 0.00 C ATOM 87 O GLY A 6 -2.180 2.187 1.433 1.00 0.00 O ATOM 0 H GLY A 6 -4.788 2.461 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.307 4.058 3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.847 2.402 3.929 1.00 0.00 H new ATOM 91 N GLN A 7 -1.105 2.679 3.362 1.00 0.00 N ATOM 92 CA GLN A 7 0.192 2.252 2.874 1.00 0.00 C ATOM 93 C GLN A 7 0.299 0.740 2.917 1.00 0.00 C ATOM 94 O GLN A 7 0.246 0.141 3.984 1.00 0.00 O ATOM 95 CB GLN A 7 1.348 2.912 3.651 1.00 0.00 C ATOM 96 CG GLN A 7 2.743 2.526 3.131 1.00 0.00 C ATOM 97 CD GLN A 7 3.871 3.295 3.798 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.702 4.416 4.225 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.034 2.716 3.845 1.00 0.00 N ATOM 0 H GLN A 7 -1.104 3.013 4.326 1.00 0.00 H new ATOM 0 HA GLN A 7 0.280 2.579 1.838 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.237 3.995 3.599 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.272 2.634 4.702 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.898 1.459 3.288 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.782 2.699 2.055 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.149 1.771 3.478 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.832 3.207 4.249 1.00 0.00 H new ATOM 108 N CYS A 8 0.450 0.150 1.758 1.00 0.00 N ATOM 109 CA CYS A 8 0.511 -1.292 1.615 1.00 0.00 C ATOM 110 C CYS A 8 1.883 -1.855 1.917 1.00 0.00 C ATOM 111 O CYS A 8 2.015 -2.762 2.715 1.00 0.00 O ATOM 112 CB CYS A 8 0.063 -1.701 0.220 1.00 0.00 C ATOM 113 SG CYS A 8 0.862 -0.763 -1.127 1.00 0.00 S ATOM 0 H CYS A 8 0.535 0.657 0.877 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.170 -1.714 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.269 -2.762 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.017 -1.574 0.145 1.00 0.00 H new ATOM 118 N GLY A 9 2.904 -1.314 1.296 1.00 0.00 N ATOM 119 CA GLY A 9 4.207 -1.851 1.495 1.00 0.00 C ATOM 120 C GLY A 9 5.242 -1.166 0.678 1.00 0.00 C ATOM 121 O GLY A 9 5.410 -1.463 -0.492 1.00 0.00 O ATOM 0 H GLY A 9 2.850 -0.517 0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.471 -1.771 2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.199 -2.913 1.248 1.00 0.00 H new ATOM 125 N GLY A 10 5.896 -0.231 1.282 1.00 0.00 N ATOM 126 CA GLY A 10 6.986 0.438 0.646 1.00 0.00 C ATOM 127 C GLY A 10 8.255 0.037 1.328 1.00 0.00 C ATOM 128 O GLY A 10 8.212 -0.799 2.256 1.00 0.00 O ATOM 0 H GLY A 10 5.692 0.092 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.026 0.176 -0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.851 1.518 0.702 1.00 0.00 H new ATOM 132 N ILE A 11 9.362 0.606 0.916 1.00 0.00 N ATOM 133 CA ILE A 11 10.648 0.317 1.527 1.00 0.00 C ATOM 134 C ILE A 11 10.618 0.714 3.009 1.00 0.00 C ATOM 135 O ILE A 11 10.420 1.880 3.345 1.00 0.00 O ATOM 136 CB ILE A 11 11.799 1.076 0.801 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.867 0.660 -0.678 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.137 0.829 1.491 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.931 1.396 -1.475 1.00 0.00 C ATOM 0 H ILE A 11 9.403 1.280 0.152 1.00 0.00 H new ATOM 0 HA ILE A 11 10.836 -0.753 1.437 1.00 0.00 H new ATOM 0 HB ILE A 11 11.587 2.144 0.852 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.060 -0.411 -0.736 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.895 0.835 -1.140 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.923 1.370 0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.084 1.178 2.522 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.361 -0.238 1.480 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.917 1.048 -2.508 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.729 2.467 -1.450 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.911 1.202 -1.040 1.00 0.00 H new ATOM 151 N GLY A 12 10.743 -0.260 3.877 1.00 0.00 N ATOM 152 CA GLY A 12 10.753 0.017 5.280 1.00 0.00 C ATOM 153 C GLY A 12 9.438 -0.311 5.939 1.00 0.00 C ATOM 154 O GLY A 12 9.359 -0.382 7.165 1.00 0.00 O ATOM 0 H GLY A 12 10.838 -1.245 3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.548 -0.557 5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.983 1.071 5.438 1.00 0.00 H new ATOM 158 N TYR A 13 8.396 -0.522 5.148 1.00 0.00 N ATOM 159 CA TYR A 13 7.102 -0.846 5.710 1.00 0.00 C ATOM 160 C TYR A 13 6.989 -2.339 5.844 1.00 0.00 C ATOM 161 O TYR A 13 6.957 -3.052 4.848 1.00 0.00 O ATOM 162 CB TYR A 13 5.960 -0.311 4.832 1.00 0.00 C ATOM 163 CG TYR A 13 4.558 -0.517 5.416 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.849 -1.698 5.205 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.948 0.476 6.171 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.581 -1.879 5.727 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.680 0.302 6.697 1.00 0.00 C ATOM 168 CZ TYR A 13 2.003 -0.877 6.474 1.00 0.00 C ATOM 169 OH TYR A 13 0.730 -1.043 6.985 1.00 0.00 O ATOM 0 H TYR A 13 8.424 -0.475 4.129 1.00 0.00 H new ATOM 0 HA TYR A 13 7.017 -0.373 6.688 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.117 0.755 4.664 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.009 -0.798 3.858 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.299 -2.488 4.622 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.473 1.402 6.351 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.047 -2.801 5.550 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.223 1.088 7.280 1.00 0.00 H new ATOM 0 HH TYR A 13 0.473 -0.242 7.488 1.00 0.00 H new ATOM 179 N SER A 14 6.918 -2.793 7.048 1.00 0.00 N ATOM 180 CA SER A 14 6.817 -4.194 7.344 1.00 0.00 C ATOM 181 C SER A 14 5.421 -4.471 7.851 1.00 0.00 C ATOM 182 O SER A 14 4.977 -3.846 8.821 1.00 0.00 O ATOM 183 CB SER A 14 7.859 -4.544 8.413 1.00 0.00 C ATOM 184 OG SER A 14 9.228 -4.257 7.961 1.00 0.00 O ATOM 0 H SER A 14 6.928 -2.196 7.875 1.00 0.00 H new ATOM 0 HA SER A 14 7.004 -4.800 6.457 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.651 -3.978 9.321 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.775 -5.600 8.669 1.00 0.00 H new ATOM 189 N GLY A 15 4.717 -5.347 7.185 1.00 0.00 N ATOM 190 CA GLY A 15 3.386 -5.681 7.592 1.00 0.00 C ATOM 191 C GLY A 15 2.636 -6.343 6.475 1.00 0.00 C ATOM 192 O GLY A 15 3.270 -6.904 5.563 1.00 0.00 O ATOM 0 H GLY A 15 5.048 -5.841 6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.421 -6.345 8.456 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.860 -4.779 7.905 1.00 0.00 H new ATOM 196 N PRO A 16 1.298 -6.301 6.500 1.00 0.00 N ATOM 197 CA PRO A 16 0.475 -6.894 5.460 1.00 0.00 C ATOM 198 C PRO A 16 0.510 -6.044 4.192 1.00 0.00 C ATOM 199 O PRO A 16 -0.129 -4.994 4.114 1.00 0.00 O ATOM 200 CB PRO A 16 -0.949 -6.913 6.062 1.00 0.00 C ATOM 201 CG PRO A 16 -0.788 -6.467 7.484 1.00 0.00 C ATOM 202 CD PRO A 16 0.477 -5.662 7.531 1.00 0.00 C ATOM 0 HA PRO A 16 0.821 -7.887 5.173 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.615 -6.246 5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.384 -7.911 6.010 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.642 -5.869 7.803 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.729 -7.323 8.156 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.297 -4.610 7.312 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.950 -5.707 8.512 1.00 0.00 H new ATOM 210 N THR A 17 1.264 -6.493 3.227 1.00 0.00 N ATOM 211 CA THR A 17 1.472 -5.769 2.007 1.00 0.00 C ATOM 212 C THR A 17 0.394 -6.091 0.968 1.00 0.00 C ATOM 213 O THR A 17 0.285 -5.434 -0.072 1.00 0.00 O ATOM 214 CB THR A 17 2.888 -6.067 1.473 1.00 0.00 C ATOM 215 OG1 THR A 17 3.119 -7.493 1.512 1.00 0.00 O ATOM 216 CG2 THR A 17 3.937 -5.385 2.342 1.00 0.00 C ATOM 0 H THR A 17 1.757 -7.385 3.268 1.00 0.00 H new ATOM 0 HA THR A 17 1.391 -4.701 2.211 1.00 0.00 H new ATOM 0 HB THR A 17 2.963 -5.693 0.452 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.017 -7.688 1.172 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.931 -5.605 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.773 -4.307 2.332 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.858 -5.754 3.365 1.00 0.00 H new ATOM 224 N VAL A 18 -0.395 -7.104 1.257 1.00 0.00 N ATOM 225 CA VAL A 18 -1.494 -7.497 0.397 1.00 0.00 C ATOM 226 C VAL A 18 -2.703 -6.609 0.691 1.00 0.00 C ATOM 227 O VAL A 18 -3.156 -6.523 1.844 1.00 0.00 O ATOM 228 CB VAL A 18 -1.874 -8.993 0.606 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.030 -9.405 -0.300 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.667 -9.889 0.360 1.00 0.00 C ATOM 0 H VAL A 18 -0.294 -7.679 2.094 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.182 -7.375 -0.640 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.198 -9.112 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.270 -10.454 -0.129 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.903 -8.792 -0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.744 -9.263 -1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.950 -10.931 0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.315 -9.753 -0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.130 -9.626 1.056 1.00 0.00 H new ATOM 240 N CYS A 19 -3.204 -5.956 -0.322 1.00 0.00 N ATOM 241 CA CYS A 19 -4.328 -5.060 -0.191 1.00 0.00 C ATOM 242 C CYS A 19 -5.637 -5.834 -0.288 1.00 0.00 C ATOM 243 O CYS A 19 -5.643 -7.027 -0.619 1.00 0.00 O ATOM 244 CB CYS A 19 -4.261 -3.954 -1.261 1.00 0.00 C ATOM 245 SG CYS A 19 -2.730 -2.969 -1.196 1.00 0.00 S ATOM 0 H CYS A 19 -2.842 -6.030 -1.273 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.285 -4.586 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.349 -4.409 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.116 -3.289 -1.139 1.00 0.00 H new ATOM 250 N ALA A 20 -6.728 -5.184 0.062 1.00 0.00 N ATOM 251 CA ALA A 20 -8.040 -5.789 -0.024 1.00 0.00 C ATOM 252 C ALA A 20 -8.432 -5.998 -1.489 1.00 0.00 C ATOM 253 O ALA A 20 -7.920 -5.293 -2.387 1.00 0.00 O ATOM 254 CB ALA A 20 -9.067 -4.921 0.690 1.00 0.00 C ATOM 0 H ALA A 20 -6.730 -4.226 0.412 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.012 -6.762 0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.050 -5.387 0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.790 -4.818 1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.097 -3.936 0.224 1.00 0.00 H new ATOM 260 N SER A 21 -9.318 -6.949 -1.722 1.00 0.00 N ATOM 261 CA SER A 21 -9.784 -7.300 -3.050 1.00 0.00 C ATOM 262 C SER A 21 -10.270 -6.082 -3.830 1.00 0.00 C ATOM 263 O SER A 21 -11.174 -5.352 -3.387 1.00 0.00 O ATOM 264 CB SER A 21 -10.888 -8.351 -2.950 1.00 0.00 C ATOM 265 OG SER A 21 -10.415 -9.517 -2.279 1.00 0.00 O ATOM 0 H SER A 21 -9.741 -7.508 -0.981 1.00 0.00 H new ATOM 0 HA SER A 21 -8.939 -7.713 -3.601 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.742 -7.938 -2.414 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.236 -8.616 -3.948 1.00 0.00 H new ATOM 0 HG SER A 21 -11.137 -10.178 -2.223 1.00 0.00 H new ATOM 271 N GLY A 22 -9.628 -5.840 -4.948 1.00 0.00 N ATOM 272 CA GLY A 22 -10.013 -4.754 -5.793 1.00 0.00 C ATOM 273 C GLY A 22 -9.102 -3.557 -5.658 1.00 0.00 C ATOM 274 O GLY A 22 -9.149 -2.641 -6.485 1.00 0.00 O ATOM 0 H GLY A 22 -8.836 -6.386 -5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.014 -5.089 -6.830 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.034 -4.457 -5.553 1.00 0.00 H new ATOM 278 N THR A 23 -8.274 -3.543 -4.641 1.00 0.00 N ATOM 279 CA THR A 23 -7.362 -2.438 -4.452 1.00 0.00 C ATOM 280 C THR A 23 -5.944 -2.887 -4.720 1.00 0.00 C ATOM 281 O THR A 23 -5.556 -3.983 -4.329 1.00 0.00 O ATOM 282 CB THR A 23 -7.497 -1.781 -3.052 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.286 -2.733 -1.997 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.871 -1.172 -2.895 1.00 0.00 C ATOM 0 H THR A 23 -8.212 -4.278 -3.936 1.00 0.00 H new ATOM 0 HA THR A 23 -7.629 -1.664 -5.172 1.00 0.00 H new ATOM 0 HB THR A 23 -6.732 -1.008 -2.980 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.828 -3.532 -2.164 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.955 -0.714 -1.910 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.022 -0.413 -3.662 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.628 -1.950 -3.000 1.00 0.00 H new ATOM 292 N THR A 24 -5.198 -2.073 -5.396 1.00 0.00 N ATOM 293 CA THR A 24 -3.873 -2.437 -5.815 1.00 0.00 C ATOM 294 C THR A 24 -2.807 -1.686 -5.047 1.00 0.00 C ATOM 295 O THR A 24 -2.934 -0.492 -4.811 1.00 0.00 O ATOM 296 CB THR A 24 -3.697 -2.199 -7.334 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.098 -0.843 -7.690 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.523 -3.186 -8.127 1.00 0.00 C ATOM 0 H THR A 24 -5.486 -1.135 -5.676 1.00 0.00 H new ATOM 0 HA THR A 24 -3.751 -3.499 -5.601 1.00 0.00 H new ATOM 0 HB THR A 24 -2.643 -2.338 -7.574 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.009 -0.677 -7.370 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.386 -3.002 -9.193 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.204 -4.201 -7.890 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.576 -3.068 -7.871 1.00 0.00 H new ATOM 306 N CYS A 25 -1.781 -2.386 -4.645 1.00 0.00 N ATOM 307 CA CYS A 25 -0.665 -1.779 -3.969 1.00 0.00 C ATOM 308 C CYS A 25 0.187 -1.049 -4.997 1.00 0.00 C ATOM 309 O CYS A 25 0.971 -1.663 -5.730 1.00 0.00 O ATOM 310 CB CYS A 25 0.167 -2.847 -3.229 1.00 0.00 C ATOM 311 SG CYS A 25 1.626 -2.197 -2.332 1.00 0.00 S ATOM 0 H CYS A 25 -1.694 -3.394 -4.777 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.027 -1.070 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.479 -3.363 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.504 -3.590 -3.952 1.00 0.00 H new ATOM 316 N GLN A 26 -0.015 0.235 -5.105 1.00 0.00 N ATOM 317 CA GLN A 26 0.713 1.031 -6.049 1.00 0.00 C ATOM 318 C GLN A 26 1.787 1.802 -5.348 1.00 0.00 C ATOM 319 O GLN A 26 1.523 2.516 -4.374 1.00 0.00 O ATOM 320 CB GLN A 26 -0.207 1.986 -6.796 1.00 0.00 C ATOM 321 CG GLN A 26 -1.295 1.296 -7.590 1.00 0.00 C ATOM 322 CD GLN A 26 -2.112 2.265 -8.403 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.610 3.315 -8.845 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.352 1.937 -8.626 1.00 0.00 N ATOM 0 H GLN A 26 -0.687 0.756 -4.542 1.00 0.00 H new ATOM 0 HA GLN A 26 1.165 0.358 -6.778 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.669 2.665 -6.079 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.391 2.596 -7.473 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.845 0.558 -8.254 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.951 0.754 -6.909 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.726 1.067 -8.246 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.950 2.550 -9.181 1.00 0.00 H new ATOM 333 N VAL A 27 2.987 1.651 -5.816 1.00 0.00 N ATOM 334 CA VAL A 27 4.110 2.349 -5.256 1.00 0.00 C ATOM 335 C VAL A 27 4.084 3.772 -5.793 1.00 0.00 C ATOM 336 O VAL A 27 4.363 4.003 -6.976 1.00 0.00 O ATOM 337 CB VAL A 27 5.446 1.657 -5.634 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.622 2.312 -4.935 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.397 0.168 -5.317 1.00 0.00 C ATOM 0 H VAL A 27 3.219 1.040 -6.599 1.00 0.00 H new ATOM 0 HA VAL A 27 4.042 2.345 -4.168 1.00 0.00 H new ATOM 0 HB VAL A 27 5.585 1.774 -6.709 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.544 1.805 -5.220 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.680 3.361 -5.226 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.489 2.242 -3.855 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.345 -0.294 -5.591 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.221 0.029 -4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.590 -0.298 -5.882 1.00 0.00 H new ATOM 349 N LEU A 28 3.685 4.702 -4.958 1.00 0.00 N ATOM 350 CA LEU A 28 3.546 6.087 -5.370 1.00 0.00 C ATOM 351 C LEU A 28 4.863 6.801 -5.202 1.00 0.00 C ATOM 352 O LEU A 28 5.310 7.539 -6.075 1.00 0.00 O ATOM 353 CB LEU A 28 2.475 6.799 -4.526 1.00 0.00 C ATOM 354 CG LEU A 28 1.084 6.153 -4.467 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.141 7.009 -3.640 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.516 5.939 -5.855 1.00 0.00 C ATOM 0 H LEU A 28 3.448 4.527 -3.981 1.00 0.00 H new ATOM 0 HA LEU A 28 3.243 6.107 -6.417 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.851 6.885 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.361 7.813 -4.910 1.00 0.00 H new ATOM 0 HG LEU A 28 1.188 5.177 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.842 6.539 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.532 7.106 -2.627 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.056 7.997 -4.092 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.470 5.480 -5.778 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.431 6.898 -6.365 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.178 5.284 -6.422 1.00 0.00 H new ATOM 368 N ASN A 29 5.480 6.554 -4.082 1.00 0.00 N ATOM 369 CA ASN A 29 6.732 7.167 -3.719 1.00 0.00 C ATOM 370 C ASN A 29 7.668 6.035 -3.345 1.00 0.00 C ATOM 371 O ASN A 29 7.194 4.916 -3.175 1.00 0.00 O ATOM 372 CB ASN A 29 6.540 8.104 -2.503 1.00 0.00 C ATOM 373 CG ASN A 29 5.510 9.202 -2.703 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.284 9.674 -3.813 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.893 9.634 -1.634 1.00 0.00 N ATOM 0 H ASN A 29 5.122 5.908 -3.379 1.00 0.00 H new ATOM 0 HA ASN A 29 7.128 7.764 -4.541 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.248 7.503 -1.642 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.498 8.564 -2.261 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.204 10.382 -1.710 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.101 9.223 -0.724 1.00 0.00 H new ATOM 382 N PRO A 30 8.995 6.277 -3.207 1.00 0.00 N ATOM 383 CA PRO A 30 9.964 5.222 -2.849 1.00 0.00 C ATOM 384 C PRO A 30 9.572 4.445 -1.586 1.00 0.00 C ATOM 385 O PRO A 30 9.757 3.229 -1.509 1.00 0.00 O ATOM 386 CB PRO A 30 11.259 5.998 -2.606 1.00 0.00 C ATOM 387 CG PRO A 30 11.128 7.204 -3.458 1.00 0.00 C ATOM 388 CD PRO A 30 9.674 7.574 -3.428 1.00 0.00 C ATOM 0 HA PRO A 30 10.033 4.466 -3.631 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.372 6.264 -1.555 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.134 5.409 -2.882 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.746 8.018 -3.080 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.458 7.000 -4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.456 8.283 -2.629 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.358 8.039 -4.362 1.00 0.00 H new ATOM 396 N TYR A 31 9.025 5.130 -0.603 1.00 0.00 N ATOM 397 CA TYR A 31 8.653 4.447 0.612 1.00 0.00 C ATOM 398 C TYR A 31 7.141 4.357 0.739 1.00 0.00 C ATOM 399 O TYR A 31 6.615 3.446 1.380 1.00 0.00 O ATOM 400 CB TYR A 31 9.245 5.178 1.828 1.00 0.00 C ATOM 401 CG TYR A 31 10.745 5.386 1.745 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.273 6.523 1.150 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.628 4.445 2.240 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.631 6.710 1.054 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.991 4.626 2.152 1.00 0.00 C ATOM 406 CZ TYR A 31 13.486 5.759 1.557 1.00 0.00 C ATOM 407 OH TYR A 31 14.845 5.942 1.463 1.00 0.00 O ATOM 0 H TYR A 31 8.833 6.132 -0.621 1.00 0.00 H new ATOM 0 HA TYR A 31 9.054 3.434 0.575 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.758 6.148 1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.015 4.610 2.729 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.605 7.274 0.755 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.242 3.550 2.705 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.024 7.600 0.586 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.665 3.881 2.549 1.00 0.00 H new ATOM 0 HH TYR A 31 15.307 5.178 1.868 1.00 0.00 H new ATOM 417 N TYR A 32 6.435 5.272 0.110 1.00 0.00 N ATOM 418 CA TYR A 32 4.997 5.269 0.204 1.00 0.00 C ATOM 419 C TYR A 32 4.360 4.481 -0.932 1.00 0.00 C ATOM 420 O TYR A 32 4.462 4.847 -2.104 1.00 0.00 O ATOM 421 CB TYR A 32 4.441 6.689 0.253 1.00 0.00 C ATOM 422 CG TYR A 32 2.995 6.768 0.696 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.675 6.655 2.037 1.00 0.00 C ATOM 424 CD2 TYR A 32 1.957 6.966 -0.212 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.375 6.740 2.474 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.644 7.049 0.224 1.00 0.00 C ATOM 427 CZ TYR A 32 0.364 6.933 1.572 1.00 0.00 C ATOM 428 OH TYR A 32 -0.937 7.035 2.027 1.00 0.00 O ATOM 0 H TYR A 32 6.830 6.017 -0.464 1.00 0.00 H new ATOM 0 HA TYR A 32 4.739 4.771 1.139 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.052 7.284 0.932 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.533 7.139 -0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.465 6.496 2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.178 7.056 -1.265 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.152 6.655 3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.155 7.203 -0.486 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.305 7.907 1.773 1.00 0.00 H new ATOM 438 N SER A 33 3.716 3.422 -0.590 1.00 0.00 N ATOM 439 CA SER A 33 2.961 2.644 -1.526 1.00 0.00 C ATOM 440 C SER A 33 1.552 2.569 -0.977 1.00 0.00 C ATOM 441 O SER A 33 1.387 2.367 0.213 1.00 0.00 O ATOM 442 CB SER A 33 3.592 1.267 -1.662 1.00 0.00 C ATOM 443 OG SER A 33 4.967 1.400 -1.982 1.00 0.00 O ATOM 0 H SER A 33 3.694 3.060 0.363 1.00 0.00 H new ATOM 0 HA SER A 33 2.949 3.087 -2.522 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.478 0.711 -0.732 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.081 0.698 -2.439 1.00 0.00 H new ATOM 0 HG SER A 33 5.371 0.511 -2.067 1.00 0.00 H new ATOM 449 N GLN A 34 0.567 2.746 -1.804 1.00 0.00 N ATOM 450 CA GLN A 34 -0.800 2.867 -1.339 1.00 0.00 C ATOM 451 C GLN A 34 -1.731 1.918 -2.089 1.00 0.00 C ATOM 452 O GLN A 34 -1.545 1.682 -3.285 1.00 0.00 O ATOM 453 CB GLN A 34 -1.232 4.328 -1.523 1.00 0.00 C ATOM 454 CG GLN A 34 -2.655 4.651 -1.126 1.00 0.00 C ATOM 455 CD GLN A 34 -2.962 6.129 -1.260 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.388 6.602 -2.301 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.756 6.864 -0.217 1.00 0.00 N ATOM 0 H GLN A 34 0.676 2.812 -2.816 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.859 2.588 -0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.561 4.961 -0.943 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.098 4.597 -2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.343 4.080 -1.749 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.824 4.338 -0.096 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.399 6.443 0.641 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.950 7.865 -0.252 1.00 0.00 H new ATOM 466 N CYS A 35 -2.697 1.350 -1.380 1.00 0.00 N ATOM 467 CA CYS A 35 -3.680 0.491 -1.990 1.00 0.00 C ATOM 468 C CYS A 35 -4.751 1.334 -2.659 1.00 0.00 C ATOM 469 O CYS A 35 -5.556 1.995 -1.981 1.00 0.00 O ATOM 470 CB CYS A 35 -4.333 -0.418 -0.960 1.00 0.00 C ATOM 471 SG CYS A 35 -3.184 -1.412 0.027 1.00 0.00 S ATOM 0 H CYS A 35 -2.814 1.475 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.173 -0.129 -2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.931 0.194 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.020 -1.090 -1.475 1.00 0.00 H new ATOM 476 N LEU A 36 -4.736 1.339 -3.952 1.00 0.00 N ATOM 477 CA LEU A 36 -5.683 2.056 -4.753 1.00 0.00 C ATOM 478 C LEU A 36 -6.572 1.079 -5.467 1.00 0.00 C ATOM 479 O LEU A 36 -6.057 0.290 -6.283 1.00 0.00 O ATOM 480 CB LEU A 36 -4.969 2.983 -5.739 1.00 0.00 C ATOM 481 CG LEU A 36 -4.200 4.139 -5.104 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.474 4.956 -6.160 1.00 0.00 C ATOM 483 CD2 LEU A 36 -5.150 5.021 -4.315 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.781 1.078 -5.214 1.00 0.00 O ATOM 0 H LEU A 36 -4.044 0.829 -4.501 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.299 2.683 -4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.275 2.389 -6.334 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.708 3.394 -6.427 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.453 3.725 -4.427 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.934 5.773 -5.681 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.768 4.318 -6.692 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.198 5.364 -6.866 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.594 5.843 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.914 5.421 -4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.626 4.433 -3.530 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 9.822 -5.313 7.225 1.00 0.00 C HETATM 498 C2 MAN A 101 11.293 -4.998 6.944 1.00 0.00 C HETATM 499 C3 MAN A 101 11.399 -3.863 5.924 1.00 0.00 C HETATM 500 C4 MAN A 101 10.667 -4.250 4.644 1.00 0.00 C HETATM 501 C5 MAN A 101 9.209 -4.624 4.969 1.00 0.00 C HETATM 502 C6 MAN A 101 8.464 -5.194 3.762 1.00 0.00 C HETATM 503 O2 MAN A 101 11.927 -6.156 6.413 1.00 0.00 O HETATM 504 O3 MAN A 101 12.762 -3.650 5.610 1.00 0.00 O HETATM 505 O4 MAN A 101 10.693 -3.152 3.733 1.00 0.00 O HETATM 506 O5 MAN A 101 9.169 -5.648 5.994 1.00 0.00 O HETATM 507 O6 MAN A 101 8.407 -4.256 2.692 1.00 0.00 O HETATM 0 HO6 MAN A 101 7.897 -3.468 2.974 1.00 0.00 H new HETATM 0 HO4 MAN A 101 9.947 -3.232 3.102 1.00 0.00 H new HETATM 0 HO3 MAN A 101 12.840 -3.340 4.684 1.00 0.00 H new HETATM 0 HO2 MAN A 101 12.717 -5.889 5.898 1.00 0.00 H new HETATM 0 H62 MAN A 101 8.960 -6.104 3.424 1.00 0.00 H new HETATM 0 H61 MAN A 101 7.452 -5.473 4.056 1.00 0.00 H new HETATM 0 H5 MAN A 101 8.732 -3.699 5.293 1.00 0.00 H new HETATM 0 H4 MAN A 101 11.161 -5.109 4.190 1.00 0.00 H new HETATM 0 H3 MAN A 101 10.957 -2.960 6.346 1.00 0.00 H new HETATM 0 H2 MAN A 101 11.777 -4.697 7.873 1.00 0.00 H new