USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 246 hydrogens (11 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 165:sc= -0.187 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.135 X(o=-0.32,f=-0.43) USER MOD Set 2.1: A 24 THR OG1 : rot 12:sc= 0.972 USER MOD Set 2.2: A 26 GLN : amide:sc= 1 K(o=2,f=0.46) USER MOD Set 3.1: A 2 GLN : amide:sc= -7.01! C(o=-7.1!,f=-15!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= -0.0458 USER MOD Single : A 1 THR N :NH3+ 150:sc= 0.152 (180deg=0.0203) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0715 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.385 F(o=-1.4,f=0.39) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.185 K(o=0.19,f=-0.75) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0014 USER MOD Single : A 21 SER OG : rot 38:sc= 0.0274 USER MOD Single : A 23 THR OG1 : rot -37:sc= 0.471 USER MOD Single : A 29 ASN :FLIP amide:sc=-0.000738 F(o=-1.1,f=-0.00074) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 171:sc= 0.00297 USER MOD Single : A 101 BGC O2 : rot 145:sc= 0.0444 USER MOD Single : A 101 BGC O3 : rot -34:sc= 0.0206 USER MOD Single : A 101 BGC O4 : rot 24:sc= 0.0252 USER MOD Single : A 101 BGC O6 : rot -21:sc= 0.127 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.175 2.617 9.514 1.00 0.00 N ATOM 2 CA THR A 1 3.432 3.619 8.798 1.00 0.00 C ATOM 3 C THR A 1 3.858 3.616 7.322 1.00 0.00 C ATOM 4 O THR A 1 4.994 3.998 6.983 1.00 0.00 O ATOM 5 CB THR A 1 3.675 4.990 9.442 1.00 0.00 C ATOM 6 OG1 THR A 1 3.531 4.858 10.875 1.00 0.00 O ATOM 7 CG2 THR A 1 2.652 5.993 8.946 1.00 0.00 C ATOM 0 H1 THR A 1 4.298 2.916 10.502 1.00 0.00 H new ATOM 0 H2 THR A 1 3.657 1.715 9.487 1.00 0.00 H new ATOM 0 H3 THR A 1 5.108 2.494 9.071 1.00 0.00 H new ATOM 0 HA THR A 1 2.365 3.400 8.846 1.00 0.00 H new ATOM 0 HB THR A 1 4.675 5.337 9.181 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.685 5.727 11.301 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.837 6.961 9.411 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.732 6.089 7.863 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.651 5.650 9.206 1.00 0.00 H new ATOM 17 N GLN A 2 2.955 3.182 6.459 1.00 0.00 N ATOM 18 CA GLN A 2 3.220 3.031 5.043 1.00 0.00 C ATOM 19 C GLN A 2 3.400 4.398 4.387 1.00 0.00 C ATOM 20 O GLN A 2 2.557 5.284 4.527 1.00 0.00 O ATOM 21 CB GLN A 2 2.080 2.243 4.381 1.00 0.00 C ATOM 22 CG GLN A 2 2.299 1.945 2.908 1.00 0.00 C ATOM 23 CD GLN A 2 3.547 1.137 2.662 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.625 1.684 2.460 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.415 -0.148 2.669 1.00 0.00 N ATOM 0 H GLN A 2 2.006 2.922 6.728 1.00 0.00 H new ATOM 0 HA GLN A 2 4.147 2.473 4.909 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.947 1.302 4.914 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.153 2.806 4.492 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.437 1.404 2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.363 2.883 2.356 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.501 -0.566 2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.225 -0.745 2.503 1.00 0.00 H new ATOM 34 N SER A 3 4.510 4.562 3.707 1.00 0.00 N ATOM 35 CA SER A 3 4.848 5.807 3.083 1.00 0.00 C ATOM 36 C SER A 3 4.041 6.057 1.808 1.00 0.00 C ATOM 37 O SER A 3 3.331 5.163 1.303 1.00 0.00 O ATOM 38 CB SER A 3 6.368 5.893 2.808 1.00 0.00 C ATOM 39 OG SER A 3 6.851 5.020 1.731 1.00 0.00 O ATOM 0 H SER A 3 5.205 3.827 3.574 1.00 0.00 H new ATOM 0 HA SER A 3 4.581 6.598 3.784 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.620 6.924 2.561 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.903 5.645 3.725 1.00 0.00 H new ATOM 44 N HIS A 4 4.160 7.266 1.289 1.00 0.00 N ATOM 45 CA HIS A 4 3.476 7.680 0.081 1.00 0.00 C ATOM 46 C HIS A 4 3.927 6.785 -1.084 1.00 0.00 C ATOM 47 O HIS A 4 5.120 6.524 -1.242 1.00 0.00 O ATOM 48 CB HIS A 4 3.795 9.167 -0.196 1.00 0.00 C ATOM 49 CG HIS A 4 2.911 9.846 -1.214 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.678 9.532 -1.680 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 3.236 11.035 -1.809 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 1.300 10.528 -2.529 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 2.254 11.421 -2.587 1.00 0.00 N flip ATOM 0 H HIS A 4 4.742 7.995 1.701 1.00 0.00 H new ATOM 0 HA HIS A 4 2.397 7.576 0.196 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.725 9.716 0.743 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.829 9.241 -0.532 1.00 0.00 H new ATOM 0 HD1 HIS A 4 1.134 8.703 -1.440 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.160 11.573 -1.660 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.365 10.573 -3.067 1.00 0.00 H new ATOM 62 N TYR A 5 2.947 6.287 -1.846 1.00 0.00 N ATOM 63 CA TYR A 5 3.138 5.372 -2.987 1.00 0.00 C ATOM 64 C TYR A 5 3.365 3.926 -2.562 1.00 0.00 C ATOM 65 O TYR A 5 3.501 3.043 -3.406 1.00 0.00 O ATOM 66 CB TYR A 5 4.207 5.832 -4.005 1.00 0.00 C ATOM 67 CG TYR A 5 3.834 7.073 -4.781 1.00 0.00 C ATOM 68 CD1 TYR A 5 4.264 8.323 -4.379 1.00 0.00 C ATOM 69 CD2 TYR A 5 3.046 6.989 -5.921 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.923 9.453 -5.085 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.702 8.118 -6.635 1.00 0.00 C ATOM 72 CZ TYR A 5 3.143 9.348 -6.211 1.00 0.00 C ATOM 73 OH TYR A 5 2.797 10.485 -6.911 1.00 0.00 O ATOM 0 H TYR A 5 1.966 6.514 -1.684 1.00 0.00 H new ATOM 0 HA TYR A 5 2.185 5.413 -3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.141 6.017 -3.475 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.395 5.021 -4.708 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.878 8.414 -3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.696 6.023 -6.254 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.268 10.422 -4.755 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.090 8.036 -7.521 1.00 0.00 H new ATOM 0 HH TYR A 5 2.244 10.239 -7.682 1.00 0.00 H new ATOM 83 N GLY A 6 3.363 3.672 -1.275 1.00 0.00 N ATOM 84 CA GLY A 6 3.541 2.326 -0.807 1.00 0.00 C ATOM 85 C GLY A 6 2.249 1.540 -0.862 1.00 0.00 C ATOM 86 O GLY A 6 1.157 2.132 -0.796 1.00 0.00 O ATOM 0 H GLY A 6 3.241 4.373 -0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.297 1.827 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.914 2.343 0.217 1.00 0.00 H new ATOM 90 N GLN A 7 2.360 0.230 -1.035 1.00 0.00 N ATOM 91 CA GLN A 7 1.217 -0.654 -1.029 1.00 0.00 C ATOM 92 C GLN A 7 0.611 -0.706 0.379 1.00 0.00 C ATOM 93 O GLN A 7 1.202 -1.242 1.298 1.00 0.00 O ATOM 94 CB GLN A 7 1.612 -2.051 -1.541 1.00 0.00 C ATOM 95 CG GLN A 7 0.482 -3.075 -1.541 1.00 0.00 C ATOM 96 CD GLN A 7 0.929 -4.434 -2.068 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.098 -4.805 -1.962 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.012 -5.197 -2.598 1.00 0.00 N ATOM 0 H GLN A 7 3.251 -0.245 -1.183 1.00 0.00 H new ATOM 0 HA GLN A 7 0.455 -0.269 -1.707 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.997 -1.955 -2.556 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.428 -2.431 -0.926 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.099 -3.190 -0.527 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.341 -2.704 -2.152 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.949 -4.863 -2.673 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.256 -6.127 -2.937 1.00 0.00 H new ATOM 107 N CYS A 8 -0.570 -0.160 0.517 1.00 0.00 N ATOM 108 CA CYS A 8 -1.210 0.023 1.828 1.00 0.00 C ATOM 109 C CYS A 8 -2.057 -1.147 2.274 1.00 0.00 C ATOM 110 O CYS A 8 -2.738 -1.069 3.279 1.00 0.00 O ATOM 111 CB CYS A 8 -2.055 1.272 1.816 1.00 0.00 C ATOM 112 SG CYS A 8 -3.248 1.343 0.442 1.00 0.00 S ATOM 0 H CYS A 8 -1.129 0.176 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.395 0.106 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.597 1.341 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.400 2.141 1.761 1.00 0.00 H new ATOM 117 N GLY A 9 -2.039 -2.216 1.551 1.00 0.00 N ATOM 118 CA GLY A 9 -2.804 -3.333 2.005 1.00 0.00 C ATOM 119 C GLY A 9 -3.765 -3.834 1.001 1.00 0.00 C ATOM 120 O GLY A 9 -4.969 -3.598 1.100 1.00 0.00 O ATOM 0 H GLY A 9 -1.527 -2.342 0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.126 -4.140 2.282 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.347 -3.050 2.907 1.00 0.00 H new ATOM 124 N GLY A 10 -3.237 -4.468 0.015 1.00 0.00 N ATOM 125 CA GLY A 10 -4.040 -5.159 -0.928 1.00 0.00 C ATOM 126 C GLY A 10 -4.018 -6.598 -0.543 1.00 0.00 C ATOM 127 O GLY A 10 -3.209 -6.975 0.325 1.00 0.00 O ATOM 0 H GLY A 10 -2.234 -4.522 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.060 -4.773 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.653 -5.023 -1.938 1.00 0.00 H new ATOM 131 N ILE A 11 -4.864 -7.402 -1.126 1.00 0.00 N ATOM 132 CA ILE A 11 -4.867 -8.817 -0.820 1.00 0.00 C ATOM 133 C ILE A 11 -3.500 -9.439 -1.157 1.00 0.00 C ATOM 134 O ILE A 11 -2.997 -9.328 -2.294 1.00 0.00 O ATOM 135 CB ILE A 11 -6.003 -9.560 -1.556 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.366 -8.997 -1.116 1.00 0.00 C ATOM 137 CG2 ILE A 11 -5.920 -11.062 -1.279 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.550 -9.581 -1.857 1.00 0.00 C ATOM 0 H ILE A 11 -5.559 -7.110 -1.813 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.049 -8.926 0.249 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.894 -9.406 -2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.494 -9.180 -0.049 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.362 -7.916 -1.256 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.727 -11.574 -1.804 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.960 -11.444 -1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.014 -11.240 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.470 -9.130 -1.486 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.450 -9.376 -2.923 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.584 -10.659 -1.697 1.00 0.00 H new ATOM 150 N GLY A 12 -2.888 -10.025 -0.160 1.00 0.00 N ATOM 151 CA GLY A 12 -1.600 -10.633 -0.318 1.00 0.00 C ATOM 152 C GLY A 12 -0.520 -9.829 0.373 1.00 0.00 C ATOM 153 O GLY A 12 0.653 -10.220 0.394 1.00 0.00 O ATOM 0 H GLY A 12 -3.272 -10.092 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.621 -11.643 0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.366 -10.723 -1.379 1.00 0.00 H new ATOM 157 N TYR A 13 -0.895 -8.704 0.934 1.00 0.00 N ATOM 158 CA TYR A 13 0.049 -7.851 1.613 1.00 0.00 C ATOM 159 C TYR A 13 -0.183 -7.922 3.121 1.00 0.00 C ATOM 160 O TYR A 13 -1.279 -7.648 3.601 1.00 0.00 O ATOM 161 CB TYR A 13 -0.073 -6.409 1.099 1.00 0.00 C ATOM 162 CG TYR A 13 0.975 -5.470 1.638 1.00 0.00 C ATOM 163 CD1 TYR A 13 0.676 -4.541 2.615 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.272 -5.527 1.169 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.640 -3.697 3.106 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.248 -4.684 1.653 1.00 0.00 C ATOM 167 CZ TYR A 13 2.924 -3.770 2.622 1.00 0.00 C ATOM 168 OH TYR A 13 3.889 -2.932 3.133 1.00 0.00 O ATOM 0 H TYR A 13 -1.854 -8.357 0.933 1.00 0.00 H new ATOM 0 HA TYR A 13 1.062 -8.195 1.405 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.012 -6.417 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.059 -6.024 1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.332 -4.478 2.998 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.527 -6.248 0.406 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.390 -2.977 3.871 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.257 -4.742 1.273 1.00 0.00 H new ATOM 0 HH TYR A 13 4.744 -3.108 2.688 1.00 0.00 H new ATOM 178 N SER A 14 0.848 -8.280 3.855 1.00 0.00 N ATOM 179 CA SER A 14 0.762 -8.451 5.297 1.00 0.00 C ATOM 180 C SER A 14 1.681 -7.453 6.024 1.00 0.00 C ATOM 181 O SER A 14 2.073 -7.665 7.171 1.00 0.00 O ATOM 182 CB SER A 14 1.184 -9.862 5.631 1.00 0.00 C ATOM 183 OG SER A 14 0.516 -10.809 4.794 1.00 0.00 O ATOM 0 H SER A 14 1.775 -8.462 3.471 1.00 0.00 H new ATOM 0 HA SER A 14 -0.262 -8.267 5.623 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.263 -9.961 5.509 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.960 -10.074 6.677 1.00 0.00 H new ATOM 0 HG SER A 14 0.807 -11.715 5.028 1.00 0.00 H new ATOM 189 N GLY A 15 2.005 -6.371 5.360 1.00 0.00 N ATOM 190 CA GLY A 15 2.882 -5.374 5.943 1.00 0.00 C ATOM 191 C GLY A 15 2.107 -4.181 6.476 1.00 0.00 C ATOM 192 O GLY A 15 0.904 -4.302 6.719 1.00 0.00 O ATOM 0 H GLY A 15 1.678 -6.154 4.418 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.457 -5.825 6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.598 -5.037 5.193 1.00 0.00 H new ATOM 196 N PRO A 16 2.771 -3.013 6.674 1.00 0.00 N ATOM 197 CA PRO A 16 2.116 -1.774 7.142 1.00 0.00 C ATOM 198 C PRO A 16 0.972 -1.350 6.225 1.00 0.00 C ATOM 199 O PRO A 16 1.157 -1.170 5.013 1.00 0.00 O ATOM 200 CB PRO A 16 3.246 -0.726 7.109 1.00 0.00 C ATOM 201 CG PRO A 16 4.299 -1.334 6.254 1.00 0.00 C ATOM 202 CD PRO A 16 4.210 -2.806 6.505 1.00 0.00 C ATOM 0 HA PRO A 16 1.668 -1.899 8.128 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.897 0.220 6.695 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.621 -0.516 8.111 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.133 -1.104 5.202 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.286 -0.950 6.512 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.608 -3.384 5.671 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.769 -3.101 7.393 1.00 0.00 H new ATOM 210 N THR A 17 -0.184 -1.211 6.799 1.00 0.00 N ATOM 211 CA THR A 17 -1.371 -0.875 6.068 1.00 0.00 C ATOM 212 C THR A 17 -1.820 0.573 6.316 1.00 0.00 C ATOM 213 O THR A 17 -2.457 1.196 5.467 1.00 0.00 O ATOM 214 CB THR A 17 -2.494 -1.892 6.388 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.557 -2.132 7.822 1.00 0.00 O ATOM 216 CG2 THR A 17 -2.227 -3.212 5.679 1.00 0.00 C ATOM 0 H THR A 17 -0.333 -1.329 7.801 1.00 0.00 H new ATOM 0 HA THR A 17 -1.141 -0.937 5.004 1.00 0.00 H new ATOM 0 HB THR A 17 -3.441 -1.477 6.042 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.271 -2.775 8.015 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.024 -3.918 5.912 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.193 -3.046 4.602 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.273 -3.618 6.014 1.00 0.00 H new ATOM 224 N VAL A 18 -1.464 1.116 7.472 1.00 0.00 N ATOM 225 CA VAL A 18 -1.798 2.490 7.789 1.00 0.00 C ATOM 226 C VAL A 18 -0.830 3.422 7.082 1.00 0.00 C ATOM 227 O VAL A 18 0.387 3.364 7.312 1.00 0.00 O ATOM 228 CB VAL A 18 -1.781 2.767 9.324 1.00 0.00 C ATOM 229 CG1 VAL A 18 -2.041 4.247 9.614 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.820 1.912 10.034 1.00 0.00 C ATOM 0 H VAL A 18 -0.946 0.625 8.201 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.815 2.671 7.442 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.792 2.506 9.700 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.024 4.415 10.691 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.268 4.852 9.140 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.016 4.530 9.218 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.793 2.120 11.104 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.811 2.145 9.644 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.602 0.858 9.863 1.00 0.00 H new ATOM 240 N CYS A 19 -1.363 4.242 6.215 1.00 0.00 N ATOM 241 CA CYS A 19 -0.584 5.198 5.459 1.00 0.00 C ATOM 242 C CYS A 19 -0.144 6.363 6.328 1.00 0.00 C ATOM 243 O CYS A 19 -0.713 6.614 7.396 1.00 0.00 O ATOM 244 CB CYS A 19 -1.396 5.711 4.283 1.00 0.00 C ATOM 245 SG CYS A 19 -1.971 4.395 3.187 1.00 0.00 S ATOM 0 H CYS A 19 -2.362 4.268 6.009 1.00 0.00 H new ATOM 0 HA CYS A 19 0.309 4.692 5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.257 6.265 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.790 6.413 3.710 1.00 0.00 H new ATOM 250 N ALA A 20 0.883 7.042 5.885 1.00 0.00 N ATOM 251 CA ALA A 20 1.419 8.190 6.567 1.00 0.00 C ATOM 252 C ALA A 20 0.471 9.377 6.499 1.00 0.00 C ATOM 253 O ALA A 20 -0.437 9.432 5.644 1.00 0.00 O ATOM 254 CB ALA A 20 2.761 8.559 5.976 1.00 0.00 C ATOM 0 H ALA A 20 1.378 6.808 5.025 1.00 0.00 H new ATOM 0 HA ALA A 20 1.544 7.928 7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.161 9.429 6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.450 7.721 6.086 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.641 8.793 4.918 1.00 0.00 H new ATOM 260 N SER A 21 0.680 10.304 7.394 1.00 0.00 N ATOM 261 CA SER A 21 -0.099 11.501 7.481 1.00 0.00 C ATOM 262 C SER A 21 -0.021 12.292 6.169 1.00 0.00 C ATOM 263 O SER A 21 1.075 12.576 5.656 1.00 0.00 O ATOM 264 CB SER A 21 0.400 12.311 8.676 1.00 0.00 C ATOM 265 OG SER A 21 1.824 12.428 8.649 1.00 0.00 O ATOM 0 H SER A 21 1.415 10.243 8.098 1.00 0.00 H new ATOM 0 HA SER A 21 -1.151 11.262 7.634 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.051 13.303 8.663 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.087 11.831 9.603 1.00 0.00 H new ATOM 0 HG SER A 21 2.125 12.547 7.724 1.00 0.00 H new ATOM 271 N GLY A 22 -1.169 12.594 5.613 1.00 0.00 N ATOM 272 CA GLY A 22 -1.220 13.298 4.366 1.00 0.00 C ATOM 273 C GLY A 22 -1.536 12.375 3.210 1.00 0.00 C ATOM 274 O GLY A 22 -1.845 12.828 2.119 1.00 0.00 O ATOM 0 H GLY A 22 -2.079 12.360 6.009 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.976 14.082 4.422 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.264 13.790 4.187 1.00 0.00 H new ATOM 278 N THR A 23 -1.464 11.073 3.444 1.00 0.00 N ATOM 279 CA THR A 23 -1.741 10.107 2.398 1.00 0.00 C ATOM 280 C THR A 23 -2.866 9.185 2.835 1.00 0.00 C ATOM 281 O THR A 23 -3.038 8.940 4.035 1.00 0.00 O ATOM 282 CB THR A 23 -0.486 9.254 2.053 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.049 8.494 3.183 1.00 0.00 O ATOM 284 CG2 THR A 23 0.650 10.137 1.600 1.00 0.00 C ATOM 0 H THR A 23 -1.217 10.665 4.346 1.00 0.00 H new ATOM 0 HA THR A 23 -2.032 10.662 1.506 1.00 0.00 H new ATOM 0 HB THR A 23 -0.771 8.574 1.250 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.163 9.025 3.999 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.518 9.521 1.364 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.347 10.693 0.713 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.907 10.836 2.396 1.00 0.00 H new ATOM 292 N THR A 24 -3.633 8.696 1.902 1.00 0.00 N ATOM 293 CA THR A 24 -4.693 7.775 2.214 1.00 0.00 C ATOM 294 C THR A 24 -4.573 6.523 1.361 1.00 0.00 C ATOM 295 O THR A 24 -4.111 6.584 0.226 1.00 0.00 O ATOM 296 CB THR A 24 -6.082 8.426 2.038 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.134 9.159 0.803 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.417 9.351 3.200 1.00 0.00 C ATOM 0 H THR A 24 -3.544 8.921 0.911 1.00 0.00 H new ATOM 0 HA THR A 24 -4.595 7.495 3.263 1.00 0.00 H new ATOM 0 HB THR A 24 -6.822 7.626 2.018 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.355 8.931 0.254 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.402 9.791 3.042 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.419 8.782 4.129 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.671 10.143 3.261 1.00 0.00 H new ATOM 306 N CYS A 25 -4.945 5.407 1.909 1.00 0.00 N ATOM 307 CA CYS A 25 -4.872 4.150 1.200 1.00 0.00 C ATOM 308 C CYS A 25 -5.890 4.126 0.061 1.00 0.00 C ATOM 309 O CYS A 25 -7.099 4.286 0.288 1.00 0.00 O ATOM 310 CB CYS A 25 -5.113 2.977 2.163 1.00 0.00 C ATOM 311 SG CYS A 25 -5.050 1.336 1.370 1.00 0.00 S ATOM 0 H CYS A 25 -5.309 5.333 2.859 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.874 4.046 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.367 3.014 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.087 3.103 2.635 1.00 0.00 H new ATOM 316 N GLN A 26 -5.407 4.001 -1.153 1.00 0.00 N ATOM 317 CA GLN A 26 -6.259 3.916 -2.314 1.00 0.00 C ATOM 318 C GLN A 26 -6.292 2.489 -2.784 1.00 0.00 C ATOM 319 O GLN A 26 -5.240 1.917 -3.095 1.00 0.00 O ATOM 320 CB GLN A 26 -5.716 4.757 -3.478 1.00 0.00 C ATOM 321 CG GLN A 26 -5.425 6.208 -3.173 1.00 0.00 C ATOM 322 CD GLN A 26 -6.610 6.988 -2.692 1.00 0.00 C ATOM 323 OE1 GLN A 26 -7.767 6.697 -3.034 1.00 0.00 O ATOM 324 NE2 GLN A 26 -6.351 8.005 -1.934 1.00 0.00 N ATOM 0 H GLN A 26 -4.410 3.955 -1.363 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.245 4.283 -2.029 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.798 4.292 -3.838 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.436 4.716 -4.295 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.641 6.258 -2.417 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.032 6.684 -4.071 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.387 8.214 -1.673 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.111 8.597 -1.598 1.00 0.00 H new ATOM 333 N VAL A 27 -7.451 1.901 -2.821 1.00 0.00 N ATOM 334 CA VAL A 27 -7.585 0.582 -3.383 1.00 0.00 C ATOM 335 C VAL A 27 -7.679 0.737 -4.894 1.00 0.00 C ATOM 336 O VAL A 27 -8.720 1.125 -5.430 1.00 0.00 O ATOM 337 CB VAL A 27 -8.828 -0.175 -2.834 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.919 -1.575 -3.432 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.777 -0.256 -1.314 1.00 0.00 C ATOM 0 H VAL A 27 -8.318 2.309 -2.471 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.719 -0.017 -3.101 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.718 0.383 -3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.796 -2.085 -3.033 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.003 -1.503 -4.516 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.023 -2.140 -3.175 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.655 -0.789 -0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.876 -0.788 -1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.764 0.751 -0.896 1.00 0.00 H new ATOM 349 N LEU A 28 -6.568 0.532 -5.556 1.00 0.00 N ATOM 350 CA LEU A 28 -6.482 0.688 -6.998 1.00 0.00 C ATOM 351 C LEU A 28 -6.959 -0.573 -7.677 1.00 0.00 C ATOM 352 O LEU A 28 -7.635 -0.538 -8.710 1.00 0.00 O ATOM 353 CB LEU A 28 -5.033 1.005 -7.407 1.00 0.00 C ATOM 354 CG LEU A 28 -4.439 2.302 -6.831 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.982 2.437 -7.202 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.195 3.501 -7.341 1.00 0.00 C ATOM 0 H LEU A 28 -5.692 0.251 -5.115 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.119 1.516 -7.309 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.400 0.172 -7.102 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.987 1.059 -8.495 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.526 2.254 -5.746 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.584 3.362 -6.784 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.425 1.589 -6.803 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.883 2.458 -8.287 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.761 4.409 -6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.132 3.535 -8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.240 3.427 -7.041 1.00 0.00 H new ATOM 368 N ASN A 29 -6.615 -1.675 -7.084 1.00 0.00 N ATOM 369 CA ASN A 29 -6.988 -2.982 -7.547 1.00 0.00 C ATOM 370 C ASN A 29 -7.253 -3.791 -6.306 1.00 0.00 C ATOM 371 O ASN A 29 -6.846 -3.370 -5.239 1.00 0.00 O ATOM 372 CB ASN A 29 -5.847 -3.647 -8.361 1.00 0.00 C ATOM 373 CG ASN A 29 -5.469 -2.911 -9.631 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.472 -2.068 -9.554 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -6.061 -3.133 -10.687 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.048 -1.693 -6.236 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.855 -2.923 -8.205 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.964 -3.727 -7.726 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.147 -4.662 -8.620 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.834 -3.798 -10.708 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.778 -2.652 -11.541 1.00 0.00 H new ATOM 382 N PRO A 30 -7.924 -4.951 -6.395 1.00 0.00 N ATOM 383 CA PRO A 30 -8.212 -5.776 -5.208 1.00 0.00 C ATOM 384 C PRO A 30 -6.934 -6.191 -4.458 1.00 0.00 C ATOM 385 O PRO A 30 -6.924 -6.318 -3.227 1.00 0.00 O ATOM 386 CB PRO A 30 -8.914 -7.010 -5.790 1.00 0.00 C ATOM 387 CG PRO A 30 -9.473 -6.548 -7.092 1.00 0.00 C ATOM 388 CD PRO A 30 -8.494 -5.543 -7.622 1.00 0.00 C ATOM 0 HA PRO A 30 -8.810 -5.235 -4.475 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.215 -7.834 -5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.701 -7.368 -5.126 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.592 -7.381 -7.785 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.458 -6.102 -6.958 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.727 -6.013 -8.237 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.983 -4.792 -8.242 1.00 0.00 H new ATOM 396 N TYR A 31 -5.853 -6.389 -5.189 1.00 0.00 N ATOM 397 CA TYR A 31 -4.625 -6.798 -4.555 1.00 0.00 C ATOM 398 C TYR A 31 -3.631 -5.628 -4.498 1.00 0.00 C ATOM 399 O TYR A 31 -2.754 -5.582 -3.630 1.00 0.00 O ATOM 400 CB TYR A 31 -4.009 -7.970 -5.338 1.00 0.00 C ATOM 401 CG TYR A 31 -4.962 -9.140 -5.604 1.00 0.00 C ATOM 402 CD1 TYR A 31 -5.024 -10.220 -4.745 1.00 0.00 C ATOM 403 CD2 TYR A 31 -5.793 -9.154 -6.725 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.878 -11.281 -4.982 1.00 0.00 C ATOM 405 CE2 TYR A 31 -6.651 -10.210 -6.968 1.00 0.00 C ATOM 406 CZ TYR A 31 -6.689 -11.269 -6.093 1.00 0.00 C ATOM 407 OH TYR A 31 -7.546 -12.323 -6.327 1.00 0.00 O ATOM 0 H TYR A 31 -5.804 -6.275 -6.201 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.844 -7.115 -3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.641 -7.596 -6.293 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.145 -8.342 -4.787 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.392 -10.236 -3.870 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.765 -8.324 -7.416 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.908 -12.116 -4.298 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.288 -10.203 -7.840 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.049 -12.159 -7.152 1.00 0.00 H new ATOM 417 N TYR A 32 -3.748 -4.694 -5.417 1.00 0.00 N ATOM 418 CA TYR A 32 -2.895 -3.527 -5.379 1.00 0.00 C ATOM 419 C TYR A 32 -3.563 -2.322 -4.712 1.00 0.00 C ATOM 420 O TYR A 32 -4.503 -1.747 -5.258 1.00 0.00 O ATOM 421 CB TYR A 32 -2.352 -3.169 -6.754 1.00 0.00 C ATOM 422 CG TYR A 32 -1.310 -2.074 -6.711 1.00 0.00 C ATOM 423 CD1 TYR A 32 -0.153 -2.232 -5.950 1.00 0.00 C ATOM 424 CD2 TYR A 32 -1.463 -0.900 -7.434 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.816 -1.259 -5.918 1.00 0.00 C ATOM 426 CE2 TYR A 32 -0.497 0.078 -7.402 1.00 0.00 C ATOM 427 CZ TYR A 32 0.639 -0.106 -6.645 1.00 0.00 C ATOM 428 OH TYR A 32 1.612 0.855 -6.642 1.00 0.00 O ATOM 0 H TYR A 32 -4.415 -4.718 -6.188 1.00 0.00 H new ATOM 0 HA TYR A 32 -2.046 -3.800 -4.752 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.918 -4.059 -7.210 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.177 -2.853 -7.393 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.016 -3.136 -5.375 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.352 -0.752 -8.029 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.709 -1.399 -5.327 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.629 0.988 -7.969 1.00 0.00 H new ATOM 0 HH TYR A 32 1.452 1.485 -7.376 1.00 0.00 H new ATOM 438 N SER A 33 -3.044 -1.910 -3.608 1.00 0.00 N ATOM 439 CA SER A 33 -3.535 -0.741 -2.927 1.00 0.00 C ATOM 440 C SER A 33 -2.332 0.166 -2.700 1.00 0.00 C ATOM 441 O SER A 33 -1.253 -0.339 -2.448 1.00 0.00 O ATOM 442 CB SER A 33 -4.180 -1.157 -1.601 1.00 0.00 C ATOM 443 OG SER A 33 -5.166 -2.157 -1.816 1.00 0.00 O ATOM 0 H SER A 33 -2.262 -2.370 -3.141 1.00 0.00 H new ATOM 0 HA SER A 33 -4.295 -0.218 -3.507 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.416 -1.533 -0.921 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.633 -0.289 -1.123 1.00 0.00 H new ATOM 0 HG SER A 33 -5.463 -2.514 -0.953 1.00 0.00 H new ATOM 449 N GLN A 34 -2.494 1.466 -2.811 1.00 0.00 N ATOM 450 CA GLN A 34 -1.366 2.392 -2.685 1.00 0.00 C ATOM 451 C GLN A 34 -1.746 3.648 -1.891 1.00 0.00 C ATOM 452 O GLN A 34 -2.832 4.175 -2.056 1.00 0.00 O ATOM 453 CB GLN A 34 -0.845 2.759 -4.087 1.00 0.00 C ATOM 454 CG GLN A 34 0.199 3.859 -4.109 1.00 0.00 C ATOM 455 CD GLN A 34 0.745 4.134 -5.494 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.194 4.923 -6.244 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.864 3.539 -5.815 1.00 0.00 N ATOM 0 H GLN A 34 -3.392 1.916 -2.988 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.573 1.896 -2.126 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.422 1.866 -4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.689 3.066 -4.704 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.238 4.774 -3.709 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.022 3.584 -3.449 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.298 2.885 -5.164 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.303 3.729 -6.716 1.00 0.00 H new ATOM 466 N CYS A 35 -0.860 4.093 -1.010 1.00 0.00 N ATOM 467 CA CYS A 35 -1.095 5.305 -0.227 1.00 0.00 C ATOM 468 C CYS A 35 -0.895 6.552 -1.066 1.00 0.00 C ATOM 469 O CYS A 35 0.230 6.851 -1.510 1.00 0.00 O ATOM 470 CB CYS A 35 -0.179 5.376 0.995 1.00 0.00 C ATOM 471 SG CYS A 35 -0.318 3.968 2.105 1.00 0.00 S ATOM 0 H CYS A 35 0.030 3.634 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.131 5.259 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.854 5.457 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.404 6.286 1.551 1.00 0.00 H new ATOM 476 N LEU A 36 -1.965 7.259 -1.274 1.00 0.00 N ATOM 477 CA LEU A 36 -2.000 8.492 -1.994 1.00 0.00 C ATOM 478 C LEU A 36 -2.807 9.466 -1.163 1.00 0.00 C ATOM 479 O LEU A 36 -4.022 9.227 -0.950 1.00 0.00 O ATOM 480 CB LEU A 36 -2.626 8.304 -3.382 1.00 0.00 C ATOM 481 CG LEU A 36 -1.880 7.359 -4.343 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.661 7.178 -5.632 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.491 7.892 -4.652 1.00 0.00 C ATOM 484 OXT LEU A 36 -2.234 10.430 -0.658 1.00 0.00 O ATOM 0 H LEU A 36 -2.882 6.975 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.990 8.869 -2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.641 7.929 -3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.706 9.282 -3.857 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.783 6.391 -3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.116 6.507 -6.296 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.639 6.752 -5.408 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.789 8.145 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.018 7.209 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.573 8.874 -5.118 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.080 7.976 -3.728 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C2 BGC A 101 7.295 2.908 0.768 1.00 0.00 C HETATM 498 C3 BGC A 101 7.084 1.421 0.948 1.00 0.00 C HETATM 499 C4 BGC A 101 7.779 0.980 2.225 1.00 0.00 C HETATM 500 C5 BGC A 101 7.189 1.760 3.420 1.00 0.00 C HETATM 501 C6 BGC A 101 7.907 1.486 4.730 1.00 0.00 C HETATM 502 C1 BGC A 101 6.677 3.650 1.950 1.00 0.00 C HETATM 503 O2 BGC A 101 6.709 3.361 -0.448 1.00 0.00 O HETATM 504 O3 BGC A 101 7.598 0.717 -0.172 1.00 0.00 O HETATM 505 O4 BGC A 101 7.590 -0.412 2.381 1.00 0.00 O HETATM 506 O5 BGC A 101 7.302 3.200 3.179 1.00 0.00 O HETATM 507 O6 BGC A 101 7.485 2.405 5.748 1.00 0.00 O HETATM 0 H6C2 BGC A 101 7.707 0.464 5.052 1.00 0.00 H new HETATM 0 H6C1 BGC A 101 8.984 1.569 4.583 1.00 0.00 H new HETATM 0 HD BGC A 101 7.413 -0.818 1.507 1.00 0.00 H new HETATM 0 HC BGC A 101 7.469 1.253 -0.982 1.00 0.00 H new HETATM 0 HB BGC A 101 6.347 4.263 -0.321 1.00 0.00 H new HETATM 0 H6 BGC A 101 7.102 3.204 5.329 1.00 0.00 H new HETATM 0 H5 BGC A 101 6.154 1.429 3.504 1.00 0.00 H new HETATM 0 H4 BGC A 101 8.848 1.188 2.177 1.00 0.00 H new HETATM 0 H3 BGC A 101 6.019 1.202 1.023 1.00 0.00 H new HETATM 0 H2 BGC A 101 8.366 3.108 0.724 1.00 0.00 H new