USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=17 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= 0.00147 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.31 K(o=-1.3,f=-2.5!) USER MOD Set 2.1: A 24 THR OG1 : rot 21:sc= 1.02 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.617 K(o=1.6,f=0.8) USER MOD Single : A 1 THR N :NH3+ 140:sc= 0.234 (180deg=0.0179) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 2 GLN : amide:sc= -9.08! C(o=-9.1!,f=-22!) USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.466 F(o=-2.6!,f=0.47) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.00113 K(o=0.0011,f=-0.77) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -76:sc= 0.35 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -32:sc= 0.0936 USER MOD Single : A 29 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.047) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 157:sc= 0.395 USER MOD Single : A 101 BGC O2 : rot 149:sc= 0.0556 USER MOD Single : A 101 BGC O3 : rot 149:sc= 0.0208 USER MOD Single : A 101 BGC O4 : rot 170:sc= 0.0238 USER MOD Single : A 101 BGC O6 : rot -39:sc= 0.136 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.344 2.904 9.091 1.00 0.00 N ATOM 2 CA THR A 1 4.186 3.477 8.454 1.00 0.00 C ATOM 3 C THR A 1 4.416 3.497 6.944 1.00 0.00 C ATOM 4 O THR A 1 5.529 3.794 6.497 1.00 0.00 O ATOM 5 CB THR A 1 3.994 4.905 8.981 1.00 0.00 C ATOM 6 OG1 THR A 1 4.136 4.889 10.412 1.00 0.00 O ATOM 7 CG2 THR A 1 2.614 5.417 8.636 1.00 0.00 C ATOM 0 H1 THR A 1 5.557 3.430 9.963 1.00 0.00 H new ATOM 0 H2 THR A 1 5.155 1.908 9.325 1.00 0.00 H new ATOM 0 H3 THR A 1 6.158 2.959 8.446 1.00 0.00 H new ATOM 0 HA THR A 1 3.294 2.890 8.672 1.00 0.00 H new ATOM 0 HB THR A 1 4.738 5.557 8.524 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.017 5.796 10.763 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.496 6.431 9.018 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.487 5.420 7.553 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.862 4.770 9.088 1.00 0.00 H new ATOM 17 N GLN A 2 3.383 3.186 6.166 1.00 0.00 N ATOM 18 CA GLN A 2 3.493 3.135 4.721 1.00 0.00 C ATOM 19 C GLN A 2 3.526 4.551 4.158 1.00 0.00 C ATOM 20 O GLN A 2 2.646 5.368 4.441 1.00 0.00 O ATOM 21 CB GLN A 2 2.329 2.325 4.113 1.00 0.00 C ATOM 22 CG GLN A 2 2.397 2.158 2.598 1.00 0.00 C ATOM 23 CD GLN A 2 3.678 1.517 2.122 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.652 2.202 1.862 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.679 0.229 1.963 1.00 0.00 N ATOM 0 H GLN A 2 2.453 2.964 6.522 1.00 0.00 H new ATOM 0 HA GLN A 2 4.422 2.631 4.453 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.311 1.337 4.574 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.390 2.814 4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.552 1.553 2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.292 3.135 2.127 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.846 -0.314 2.191 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.513 -0.241 1.610 1.00 0.00 H new ATOM 34 N SER A 3 4.553 4.839 3.407 1.00 0.00 N ATOM 35 CA SER A 3 4.740 6.133 2.831 1.00 0.00 C ATOM 36 C SER A 3 3.884 6.313 1.563 1.00 0.00 C ATOM 37 O SER A 3 3.245 5.358 1.076 1.00 0.00 O ATOM 38 CB SER A 3 6.237 6.363 2.528 1.00 0.00 C ATOM 39 OG SER A 3 6.736 5.630 1.358 1.00 0.00 O ATOM 0 H SER A 3 5.289 4.171 3.178 1.00 0.00 H new ATOM 0 HA SER A 3 4.410 6.881 3.551 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.405 7.429 2.373 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.821 6.072 3.401 1.00 0.00 H new ATOM 44 N HIS A 4 3.877 7.523 1.043 1.00 0.00 N ATOM 45 CA HIS A 4 3.140 7.878 -0.143 1.00 0.00 C ATOM 46 C HIS A 4 3.669 7.057 -1.326 1.00 0.00 C ATOM 47 O HIS A 4 4.886 6.931 -1.499 1.00 0.00 O ATOM 48 CB HIS A 4 3.310 9.390 -0.393 1.00 0.00 C ATOM 49 CG HIS A 4 2.343 10.006 -1.368 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.173 9.562 -1.861 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.511 11.250 -1.893 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.670 10.543 -2.661 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.502 11.554 -2.658 1.00 0.00 N flip ATOM 0 H HIS A 4 4.397 8.302 1.446 1.00 0.00 H new ATOM 0 HA HIS A 4 2.079 7.660 -0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.216 9.910 0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.323 9.568 -0.754 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.742 8.657 -1.671 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.358 11.892 -1.703 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.261 10.495 -3.207 1.00 0.00 H new ATOM 62 N TYR A 5 2.738 6.471 -2.086 1.00 0.00 N ATOM 63 CA TYR A 5 3.017 5.610 -3.257 1.00 0.00 C ATOM 64 C TYR A 5 3.412 4.185 -2.878 1.00 0.00 C ATOM 65 O TYR A 5 3.718 3.362 -3.750 1.00 0.00 O ATOM 66 CB TYR A 5 4.000 6.222 -4.271 1.00 0.00 C ATOM 67 CG TYR A 5 3.477 7.465 -4.948 1.00 0.00 C ATOM 68 CD1 TYR A 5 3.912 8.730 -4.578 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.531 7.368 -5.955 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.413 9.860 -5.193 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.031 8.486 -6.576 1.00 0.00 C ATOM 72 CZ TYR A 5 2.473 9.730 -6.193 1.00 0.00 C ATOM 73 OH TYR A 5 1.967 10.855 -6.806 1.00 0.00 O ATOM 0 H TYR A 5 1.740 6.581 -1.905 1.00 0.00 H new ATOM 0 HA TYR A 5 2.058 5.548 -3.772 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.933 6.462 -3.760 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.235 5.477 -5.031 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.652 8.831 -3.798 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.179 6.393 -6.258 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.756 10.839 -4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.295 8.389 -7.360 1.00 0.00 H new ATOM 0 HH TYR A 5 1.316 10.591 -7.489 1.00 0.00 H new ATOM 83 N GLY A 6 3.362 3.885 -1.602 1.00 0.00 N ATOM 84 CA GLY A 6 3.647 2.554 -1.146 1.00 0.00 C ATOM 85 C GLY A 6 2.413 1.688 -1.199 1.00 0.00 C ATOM 86 O GLY A 6 1.292 2.216 -1.289 1.00 0.00 O ATOM 0 H GLY A 6 3.126 4.548 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.431 2.114 -1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.027 2.589 -0.125 1.00 0.00 H new ATOM 90 N GLN A 7 2.593 0.383 -1.123 1.00 0.00 N ATOM 91 CA GLN A 7 1.479 -0.538 -1.179 1.00 0.00 C ATOM 92 C GLN A 7 0.875 -0.672 0.214 1.00 0.00 C ATOM 93 O GLN A 7 1.453 -1.307 1.088 1.00 0.00 O ATOM 94 CB GLN A 7 1.922 -1.905 -1.715 1.00 0.00 C ATOM 95 CG GLN A 7 0.767 -2.838 -2.083 1.00 0.00 C ATOM 96 CD GLN A 7 1.249 -4.175 -2.624 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.328 -4.270 -3.188 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.433 -5.192 -2.527 1.00 0.00 N ATOM 0 H GLN A 7 3.505 -0.062 -1.022 1.00 0.00 H new ATOM 0 HA GLN A 7 0.726 -0.149 -1.864 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.546 -1.753 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.544 -2.393 -0.964 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.147 -3.008 -1.203 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.136 -2.354 -2.829 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.462 -5.084 -2.050 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.692 -6.093 -2.928 1.00 0.00 H new ATOM 107 N CYS A 8 -0.288 -0.092 0.404 1.00 0.00 N ATOM 108 CA CYS A 8 -0.920 -0.015 1.730 1.00 0.00 C ATOM 109 C CYS A 8 -1.729 -1.244 2.078 1.00 0.00 C ATOM 110 O CYS A 8 -2.478 -1.247 3.047 1.00 0.00 O ATOM 111 CB CYS A 8 -1.802 1.213 1.831 1.00 0.00 C ATOM 112 SG CYS A 8 -3.085 1.323 0.540 1.00 0.00 S ATOM 0 H CYS A 8 -0.831 0.342 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.103 0.050 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.285 1.220 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.174 2.102 1.779 1.00 0.00 H new ATOM 117 N GLY A 9 -1.598 -2.277 1.307 1.00 0.00 N ATOM 118 CA GLY A 9 -2.284 -3.474 1.655 1.00 0.00 C ATOM 119 C GLY A 9 -3.371 -3.834 0.719 1.00 0.00 C ATOM 120 O GLY A 9 -4.459 -3.254 0.748 1.00 0.00 O ATOM 0 H GLY A 9 -1.038 -2.315 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.567 -4.294 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.701 -3.365 2.656 1.00 0.00 H new ATOM 124 N GLY A 10 -3.067 -4.738 -0.146 1.00 0.00 N ATOM 125 CA GLY A 10 -4.056 -5.305 -0.991 1.00 0.00 C ATOM 126 C GLY A 10 -4.457 -6.604 -0.398 1.00 0.00 C ATOM 127 O GLY A 10 -3.999 -6.918 0.712 1.00 0.00 O ATOM 0 H GLY A 10 -2.126 -5.104 -0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.916 -4.640 -1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.664 -5.448 -1.998 1.00 0.00 H new ATOM 131 N ILE A 11 -5.266 -7.364 -1.088 1.00 0.00 N ATOM 132 CA ILE A 11 -5.689 -8.675 -0.609 1.00 0.00 C ATOM 133 C ILE A 11 -4.464 -9.552 -0.280 1.00 0.00 C ATOM 134 O ILE A 11 -3.623 -9.804 -1.137 1.00 0.00 O ATOM 135 CB ILE A 11 -6.583 -9.389 -1.657 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.851 -8.568 -1.927 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.941 -10.792 -1.187 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.726 -9.120 -3.035 1.00 0.00 C ATOM 0 H ILE A 11 -5.654 -7.103 -1.994 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.273 -8.526 0.299 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.024 -9.474 -2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.437 -8.514 -1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.562 -7.548 -2.182 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.568 -11.277 -1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.029 -11.372 -1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.482 -10.732 -0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.600 -8.481 -3.161 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.160 -9.148 -3.966 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.048 -10.129 -2.776 1.00 0.00 H new ATOM 150 N GLY A 12 -4.341 -9.933 0.978 1.00 0.00 N ATOM 151 CA GLY A 12 -3.251 -10.784 1.400 1.00 0.00 C ATOM 152 C GLY A 12 -2.051 -10.013 1.938 1.00 0.00 C ATOM 153 O GLY A 12 -1.273 -10.540 2.747 1.00 0.00 O ATOM 0 H GLY A 12 -4.984 -9.665 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.610 -11.466 2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.931 -11.396 0.557 1.00 0.00 H new ATOM 157 N TYR A 13 -1.897 -8.774 1.522 1.00 0.00 N ATOM 158 CA TYR A 13 -0.751 -7.982 1.927 1.00 0.00 C ATOM 159 C TYR A 13 -1.035 -7.389 3.296 1.00 0.00 C ATOM 160 O TYR A 13 -1.893 -6.527 3.439 1.00 0.00 O ATOM 161 CB TYR A 13 -0.461 -6.883 0.895 1.00 0.00 C ATOM 162 CG TYR A 13 0.868 -6.157 1.085 1.00 0.00 C ATOM 163 CD1 TYR A 13 0.993 -5.058 1.940 1.00 0.00 C ATOM 164 CD2 TYR A 13 1.995 -6.563 0.384 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.198 -4.396 2.084 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.204 -5.907 0.527 1.00 0.00 C ATOM 167 CZ TYR A 13 3.302 -4.827 1.375 1.00 0.00 C ATOM 168 OH TYR A 13 4.510 -4.172 1.508 1.00 0.00 O ATOM 0 H TYR A 13 -2.550 -8.292 0.904 1.00 0.00 H new ATOM 0 HA TYR A 13 0.136 -8.613 1.983 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.477 -7.327 -0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.267 -6.150 0.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.132 -4.720 2.498 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.926 -7.407 -0.286 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.276 -3.547 2.747 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.070 -6.241 -0.026 1.00 0.00 H new ATOM 0 HH TYR A 13 5.181 -4.605 0.940 1.00 0.00 H new ATOM 178 N SER A 14 -0.314 -7.857 4.279 1.00 0.00 N ATOM 179 CA SER A 14 -0.546 -7.485 5.647 1.00 0.00 C ATOM 180 C SER A 14 0.677 -6.768 6.241 1.00 0.00 C ATOM 181 O SER A 14 0.844 -6.688 7.466 1.00 0.00 O ATOM 182 CB SER A 14 -0.856 -8.742 6.410 1.00 0.00 C ATOM 183 OG SER A 14 -1.859 -9.512 5.716 1.00 0.00 O ATOM 0 H SER A 14 0.457 -8.512 4.151 1.00 0.00 H new ATOM 0 HA SER A 14 -1.380 -6.786 5.712 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.050 -9.336 6.530 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.208 -8.491 7.411 1.00 0.00 H new ATOM 0 HG SER A 14 -2.052 -10.329 6.221 1.00 0.00 H new ATOM 189 N GLY A 15 1.517 -6.245 5.372 1.00 0.00 N ATOM 190 CA GLY A 15 2.689 -5.514 5.808 1.00 0.00 C ATOM 191 C GLY A 15 2.352 -4.074 6.190 1.00 0.00 C ATOM 192 O GLY A 15 1.385 -3.842 6.938 1.00 0.00 O ATOM 0 H GLY A 15 1.410 -6.312 4.360 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.136 -6.021 6.663 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.434 -5.514 5.012 1.00 0.00 H new ATOM 196 N PRO A 16 3.137 -3.081 5.714 1.00 0.00 N ATOM 197 CA PRO A 16 2.841 -1.672 5.960 1.00 0.00 C ATOM 198 C PRO A 16 1.498 -1.303 5.325 1.00 0.00 C ATOM 199 O PRO A 16 1.383 -1.154 4.105 1.00 0.00 O ATOM 200 CB PRO A 16 4.010 -0.916 5.304 1.00 0.00 C ATOM 201 CG PRO A 16 4.656 -1.895 4.385 1.00 0.00 C ATOM 202 CD PRO A 16 4.371 -3.259 4.934 1.00 0.00 C ATOM 0 HA PRO A 16 2.752 -1.428 7.019 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.654 -0.042 4.758 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.715 -0.558 6.054 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.261 -1.795 3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.730 -1.719 4.326 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.237 -3.990 4.136 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.190 -3.616 5.559 1.00 0.00 H new ATOM 210 N THR A 17 0.494 -1.221 6.156 1.00 0.00 N ATOM 211 CA THR A 17 -0.866 -1.053 5.710 1.00 0.00 C ATOM 212 C THR A 17 -1.477 0.283 6.146 1.00 0.00 C ATOM 213 O THR A 17 -2.497 0.733 5.600 1.00 0.00 O ATOM 214 CB THR A 17 -1.711 -2.248 6.206 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.301 -2.589 7.555 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.512 -3.465 5.316 1.00 0.00 C ATOM 0 H THR A 17 0.596 -1.269 7.170 1.00 0.00 H new ATOM 0 HA THR A 17 -0.864 -1.032 4.620 1.00 0.00 H new ATOM 0 HB THR A 17 -2.762 -1.961 6.180 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.451 -3.076 7.525 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.118 -4.291 5.688 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.814 -3.224 4.297 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.461 -3.754 5.324 1.00 0.00 H new ATOM 224 N VAL A 18 -0.855 0.922 7.102 1.00 0.00 N ATOM 225 CA VAL A 18 -1.319 2.195 7.578 1.00 0.00 C ATOM 226 C VAL A 18 -0.496 3.269 6.906 1.00 0.00 C ATOM 227 O VAL A 18 0.738 3.249 6.983 1.00 0.00 O ATOM 228 CB VAL A 18 -1.195 2.324 9.121 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.742 3.659 9.600 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.902 1.172 9.825 1.00 0.00 C ATOM 0 H VAL A 18 -0.017 0.576 7.569 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.377 2.298 7.336 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.136 2.278 9.375 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.644 3.725 10.684 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.181 4.470 9.135 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.794 3.741 9.325 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.800 1.287 10.904 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.959 1.176 9.558 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.454 0.227 9.517 1.00 0.00 H new ATOM 240 N CYS A 19 -1.154 4.174 6.239 1.00 0.00 N ATOM 241 CA CYS A 19 -0.475 5.212 5.501 1.00 0.00 C ATOM 242 C CYS A 19 -0.060 6.349 6.411 1.00 0.00 C ATOM 243 O CYS A 19 -0.663 6.557 7.485 1.00 0.00 O ATOM 244 CB CYS A 19 -1.370 5.727 4.388 1.00 0.00 C ATOM 245 SG CYS A 19 -1.956 4.418 3.281 1.00 0.00 S ATOM 0 H CYS A 19 -2.172 4.217 6.189 1.00 0.00 H new ATOM 0 HA CYS A 19 0.428 4.786 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.229 6.235 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.824 6.469 3.806 1.00 0.00 H new ATOM 250 N ALA A 20 0.994 7.043 6.014 1.00 0.00 N ATOM 251 CA ALA A 20 1.487 8.205 6.727 1.00 0.00 C ATOM 252 C ALA A 20 0.409 9.269 6.788 1.00 0.00 C ATOM 253 O ALA A 20 -0.415 9.386 5.856 1.00 0.00 O ATOM 254 CB ALA A 20 2.733 8.747 6.042 1.00 0.00 C ATOM 0 H ALA A 20 1.535 6.812 5.180 1.00 0.00 H new ATOM 0 HA ALA A 20 1.749 7.915 7.745 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.096 9.620 6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.506 7.979 6.032 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.491 9.031 5.018 1.00 0.00 H new ATOM 260 N SER A 21 0.389 10.004 7.871 1.00 0.00 N ATOM 261 CA SER A 21 -0.581 11.050 8.090 1.00 0.00 C ATOM 262 C SER A 21 -0.556 12.052 6.934 1.00 0.00 C ATOM 263 O SER A 21 0.455 12.697 6.679 1.00 0.00 O ATOM 264 CB SER A 21 -0.281 11.719 9.426 1.00 0.00 C ATOM 265 OG SER A 21 -0.284 10.744 10.467 1.00 0.00 O ATOM 0 H SER A 21 1.054 9.892 8.636 1.00 0.00 H new ATOM 0 HA SER A 21 -1.587 10.631 8.125 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.688 12.217 9.384 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.025 12.488 9.633 1.00 0.00 H new ATOM 0 HG SER A 21 -0.089 11.179 11.323 1.00 0.00 H new ATOM 271 N GLY A 22 -1.646 12.118 6.208 1.00 0.00 N ATOM 272 CA GLY A 22 -1.717 12.970 5.057 1.00 0.00 C ATOM 273 C GLY A 22 -2.018 12.173 3.819 1.00 0.00 C ATOM 274 O GLY A 22 -2.589 12.682 2.860 1.00 0.00 O ATOM 0 H GLY A 22 -2.496 11.588 6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.489 13.725 5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.773 13.500 4.933 1.00 0.00 H new ATOM 278 N THR A 23 -1.669 10.909 3.843 1.00 0.00 N ATOM 279 CA THR A 23 -1.925 10.049 2.723 1.00 0.00 C ATOM 280 C THR A 23 -3.026 9.061 3.074 1.00 0.00 C ATOM 281 O THR A 23 -3.220 8.727 4.258 1.00 0.00 O ATOM 282 CB THR A 23 -0.645 9.302 2.251 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.078 8.517 3.317 1.00 0.00 O ATOM 284 CG2 THR A 23 0.392 10.290 1.757 1.00 0.00 C ATOM 0 H THR A 23 -1.206 10.456 4.631 1.00 0.00 H new ATOM 0 HA THR A 23 -2.251 10.673 1.891 1.00 0.00 H new ATOM 0 HB THR A 23 -0.934 8.636 1.438 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.245 8.961 4.175 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.281 9.751 1.430 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.016 10.858 0.921 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.657 10.973 2.564 1.00 0.00 H new ATOM 292 N THR A 24 -3.755 8.625 2.097 1.00 0.00 N ATOM 293 CA THR A 24 -4.845 7.708 2.321 1.00 0.00 C ATOM 294 C THR A 24 -4.726 6.456 1.452 1.00 0.00 C ATOM 295 O THR A 24 -4.366 6.540 0.292 1.00 0.00 O ATOM 296 CB THR A 24 -6.207 8.419 2.132 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.145 9.375 1.039 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.630 9.130 3.411 1.00 0.00 C ATOM 0 H THR A 24 -3.619 8.889 1.121 1.00 0.00 H new ATOM 0 HA THR A 24 -4.789 7.370 3.356 1.00 0.00 H new ATOM 0 HB THR A 24 -6.947 7.656 1.891 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.395 9.150 0.450 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.590 9.622 3.253 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.723 8.403 4.218 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.880 9.875 3.678 1.00 0.00 H new ATOM 306 N CYS A 25 -4.986 5.305 2.035 1.00 0.00 N ATOM 307 CA CYS A 25 -4.888 4.035 1.332 1.00 0.00 C ATOM 308 C CYS A 25 -5.960 3.947 0.260 1.00 0.00 C ATOM 309 O CYS A 25 -7.161 4.011 0.562 1.00 0.00 O ATOM 310 CB CYS A 25 -5.018 2.860 2.319 1.00 0.00 C ATOM 311 SG CYS A 25 -4.832 1.204 1.566 1.00 0.00 S ATOM 0 H CYS A 25 -5.272 5.219 3.010 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.910 3.976 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.267 2.975 3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.993 2.916 2.803 1.00 0.00 H new ATOM 316 N GLN A 26 -5.530 3.865 -0.973 1.00 0.00 N ATOM 317 CA GLN A 26 -6.418 3.763 -2.092 1.00 0.00 C ATOM 318 C GLN A 26 -6.292 2.392 -2.694 1.00 0.00 C ATOM 319 O GLN A 26 -5.181 1.929 -2.972 1.00 0.00 O ATOM 320 CB GLN A 26 -6.042 4.773 -3.174 1.00 0.00 C ATOM 321 CG GLN A 26 -5.950 6.215 -2.722 1.00 0.00 C ATOM 322 CD GLN A 26 -7.218 6.756 -2.105 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.337 6.330 -2.428 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.064 7.729 -1.251 1.00 0.00 N ATOM 0 H GLN A 26 -4.542 3.868 -1.226 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.432 3.955 -1.742 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.081 4.482 -3.598 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.777 4.709 -3.976 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.140 6.305 -1.998 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.683 6.835 -3.578 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.127 8.052 -1.010 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.880 8.167 -0.824 1.00 0.00 H new ATOM 333 N VAL A 27 -7.390 1.748 -2.895 1.00 0.00 N ATOM 334 CA VAL A 27 -7.403 0.471 -3.555 1.00 0.00 C ATOM 335 C VAL A 27 -7.352 0.725 -5.050 1.00 0.00 C ATOM 336 O VAL A 27 -8.326 1.191 -5.642 1.00 0.00 O ATOM 337 CB VAL A 27 -8.680 -0.343 -3.200 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.705 -1.683 -3.925 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.785 -0.551 -1.697 1.00 0.00 C ATOM 0 H VAL A 27 -8.309 2.085 -2.609 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.545 -0.116 -3.227 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.542 0.235 -3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.610 -2.226 -3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.691 -1.514 -5.002 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.831 -2.268 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.685 -1.122 -1.471 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.910 -1.097 -1.343 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.835 0.417 -1.198 1.00 0.00 H new ATOM 349 N LEU A 28 -6.204 0.501 -5.641 1.00 0.00 N ATOM 350 CA LEU A 28 -6.036 0.718 -7.062 1.00 0.00 C ATOM 351 C LEU A 28 -6.436 -0.524 -7.813 1.00 0.00 C ATOM 352 O LEU A 28 -7.058 -0.458 -8.868 1.00 0.00 O ATOM 353 CB LEU A 28 -4.588 1.091 -7.391 1.00 0.00 C ATOM 354 CG LEU A 28 -4.065 2.396 -6.782 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.625 2.606 -7.164 1.00 0.00 C ATOM 356 CD2 LEU A 28 -4.881 3.574 -7.249 1.00 0.00 C ATOM 0 H LEU A 28 -5.368 0.167 -5.161 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.675 1.547 -7.366 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.942 0.277 -7.061 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.490 1.156 -8.475 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.149 2.318 -5.698 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.264 3.536 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.025 1.774 -6.794 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.541 2.660 -8.249 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.489 4.488 -6.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.825 3.648 -8.335 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.920 3.439 -6.948 1.00 0.00 H new ATOM 368 N ASN A 29 -6.086 -1.647 -7.253 1.00 0.00 N ATOM 369 CA ASN A 29 -6.389 -2.941 -7.807 1.00 0.00 C ATOM 370 C ASN A 29 -6.659 -3.861 -6.622 1.00 0.00 C ATOM 371 O ASN A 29 -6.372 -3.467 -5.493 1.00 0.00 O ATOM 372 CB ASN A 29 -5.207 -3.479 -8.660 1.00 0.00 C ATOM 373 CG ASN A 29 -4.855 -2.622 -9.864 1.00 0.00 C ATOM 374 OD1 ASN A 29 -5.439 -2.765 -10.940 1.00 0.00 O ATOM 375 ND2 ASN A 29 -3.881 -1.755 -9.711 1.00 0.00 N ATOM 0 H ASN A 29 -5.568 -1.692 -6.375 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.251 -2.886 -8.472 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.327 -3.567 -8.023 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.452 -4.484 -9.005 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.587 -1.175 -10.496 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.419 -1.662 -8.807 1.00 0.00 H new ATOM 382 N PRO A 30 -7.234 -5.065 -6.826 1.00 0.00 N ATOM 383 CA PRO A 30 -7.545 -5.988 -5.718 1.00 0.00 C ATOM 384 C PRO A 30 -6.347 -6.276 -4.789 1.00 0.00 C ATOM 385 O PRO A 30 -6.473 -6.239 -3.560 1.00 0.00 O ATOM 386 CB PRO A 30 -7.980 -7.263 -6.439 1.00 0.00 C ATOM 387 CG PRO A 30 -8.537 -6.779 -7.728 1.00 0.00 C ATOM 388 CD PRO A 30 -7.688 -5.612 -8.125 1.00 0.00 C ATOM 0 HA PRO A 30 -8.298 -5.564 -5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.139 -7.938 -6.597 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.726 -7.812 -5.864 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.506 -7.561 -8.486 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.580 -6.484 -7.617 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.848 -5.919 -8.748 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.256 -4.877 -8.695 1.00 0.00 H new ATOM 396 N TYR A 31 -5.188 -6.514 -5.353 1.00 0.00 N ATOM 397 CA TYR A 31 -4.037 -6.819 -4.534 1.00 0.00 C ATOM 398 C TYR A 31 -3.130 -5.595 -4.396 1.00 0.00 C ATOM 399 O TYR A 31 -2.365 -5.475 -3.428 1.00 0.00 O ATOM 400 CB TYR A 31 -3.241 -8.004 -5.121 1.00 0.00 C ATOM 401 CG TYR A 31 -4.032 -9.303 -5.243 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.758 -9.602 -6.392 1.00 0.00 C ATOM 403 CD2 TYR A 31 -4.043 -10.226 -4.209 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.472 -10.783 -6.498 1.00 0.00 C ATOM 405 CE2 TYR A 31 -4.754 -11.407 -4.308 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.466 -11.682 -5.452 1.00 0.00 C ATOM 407 OH TYR A 31 -6.184 -12.870 -5.550 1.00 0.00 O ATOM 0 H TYR A 31 -5.016 -6.503 -6.358 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.398 -7.100 -3.545 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.873 -7.724 -6.108 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.367 -8.184 -4.494 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.764 -8.901 -7.214 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.485 -10.018 -3.308 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.031 -11.000 -7.396 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.750 -12.112 -3.490 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.071 -13.389 -4.726 1.00 0.00 H new ATOM 417 N TYR A 32 -3.186 -4.696 -5.356 1.00 0.00 N ATOM 418 CA TYR A 32 -2.401 -3.491 -5.263 1.00 0.00 C ATOM 419 C TYR A 32 -3.194 -2.320 -4.682 1.00 0.00 C ATOM 420 O TYR A 32 -4.109 -1.796 -5.317 1.00 0.00 O ATOM 421 CB TYR A 32 -1.771 -3.110 -6.602 1.00 0.00 C ATOM 422 CG TYR A 32 -0.743 -2.007 -6.463 1.00 0.00 C ATOM 423 CD1 TYR A 32 -0.957 -0.730 -6.975 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.446 -2.252 -5.796 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.002 0.264 -6.824 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.396 -1.273 -5.640 1.00 0.00 C ATOM 427 CZ TYR A 32 1.175 -0.021 -6.155 1.00 0.00 C ATOM 428 OH TYR A 32 2.142 0.949 -5.998 1.00 0.00 O ATOM 0 H TYR A 32 -3.759 -4.777 -6.196 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.592 -3.713 -4.567 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.300 -3.989 -7.042 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.553 -2.790 -7.290 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.877 -0.511 -7.496 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.630 -3.235 -5.389 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.175 1.252 -7.225 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.314 -1.488 -5.114 1.00 0.00 H new ATOM 0 HH TYR A 32 2.902 0.577 -5.503 1.00 0.00 H new ATOM 438 N SER A 33 -2.804 -1.879 -3.540 1.00 0.00 N ATOM 439 CA SER A 33 -3.390 -0.726 -2.934 1.00 0.00 C ATOM 440 C SER A 33 -2.249 0.236 -2.680 1.00 0.00 C ATOM 441 O SER A 33 -1.148 -0.214 -2.395 1.00 0.00 O ATOM 442 CB SER A 33 -4.068 -1.126 -1.631 1.00 0.00 C ATOM 443 OG SER A 33 -4.991 -2.194 -1.835 1.00 0.00 O ATOM 0 H SER A 33 -2.061 -2.310 -2.990 1.00 0.00 H new ATOM 0 HA SER A 33 -4.149 -0.267 -3.567 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.314 -1.428 -0.904 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.590 -0.266 -1.211 1.00 0.00 H new ATOM 0 HG SER A 33 -5.132 -2.670 -0.990 1.00 0.00 H new ATOM 449 N GLN A 34 -2.476 1.512 -2.784 1.00 0.00 N ATOM 450 CA GLN A 34 -1.408 2.478 -2.655 1.00 0.00 C ATOM 451 C GLN A 34 -1.833 3.669 -1.814 1.00 0.00 C ATOM 452 O GLN A 34 -2.969 4.110 -1.896 1.00 0.00 O ATOM 453 CB GLN A 34 -0.955 2.921 -4.048 1.00 0.00 C ATOM 454 CG GLN A 34 0.035 4.059 -4.064 1.00 0.00 C ATOM 455 CD GLN A 34 0.495 4.416 -5.455 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.125 5.215 -6.138 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.604 3.879 -5.862 1.00 0.00 N ATOM 0 H GLN A 34 -3.396 1.917 -2.959 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.571 2.008 -2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.511 2.066 -4.558 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.833 3.215 -4.623 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.418 4.935 -3.601 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.900 3.790 -3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.098 3.214 -5.266 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.982 4.122 -6.778 1.00 0.00 H new ATOM 466 N CYS A 35 -0.935 4.159 -0.981 1.00 0.00 N ATOM 467 CA CYS A 35 -1.220 5.337 -0.188 1.00 0.00 C ATOM 468 C CYS A 35 -1.122 6.575 -1.041 1.00 0.00 C ATOM 469 O CYS A 35 -0.047 6.895 -1.578 1.00 0.00 O ATOM 470 CB CYS A 35 -0.291 5.466 1.017 1.00 0.00 C ATOM 471 SG CYS A 35 -0.339 4.054 2.129 1.00 0.00 S ATOM 0 H CYS A 35 -0.007 3.761 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.236 5.229 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.731 5.602 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.558 6.364 1.574 1.00 0.00 H new ATOM 476 N LEU A 36 -2.233 7.233 -1.177 1.00 0.00 N ATOM 477 CA LEU A 36 -2.393 8.453 -1.899 1.00 0.00 C ATOM 478 C LEU A 36 -3.286 9.310 -1.041 1.00 0.00 C ATOM 479 O LEU A 36 -4.521 9.180 -1.123 1.00 0.00 O ATOM 480 CB LEU A 36 -3.059 8.208 -3.267 1.00 0.00 C ATOM 481 CG LEU A 36 -2.300 7.333 -4.267 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.153 7.081 -5.499 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.995 7.995 -4.669 1.00 0.00 C ATOM 484 OXT LEU A 36 -2.768 10.022 -0.194 1.00 0.00 O ATOM 0 H LEU A 36 -3.105 6.909 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.430 8.923 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.034 7.753 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.239 9.177 -3.734 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.076 6.379 -3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.601 6.457 -6.202 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.072 6.573 -5.207 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.398 8.032 -5.972 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.468 7.359 -5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.204 8.960 -5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.374 8.142 -3.785 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C2 BGC A 101 7.145 3.655 0.118 1.00 0.00 C HETATM 498 C3 BGC A 101 6.985 2.153 0.126 1.00 0.00 C HETATM 499 C4 BGC A 101 7.776 1.586 1.283 1.00 0.00 C HETATM 500 C5 BGC A 101 7.268 2.200 2.594 1.00 0.00 C HETATM 501 C6 BGC A 101 8.074 1.777 3.793 1.00 0.00 C HETATM 502 C1 BGC A 101 6.604 4.235 1.421 1.00 0.00 C HETATM 503 O2 BGC A 101 6.474 4.223 -0.991 1.00 0.00 O HETATM 504 O3 BGC A 101 7.447 1.611 -1.092 1.00 0.00 O HETATM 505 O4 BGC A 101 7.617 0.180 1.296 1.00 0.00 O HETATM 506 O5 BGC A 101 7.332 3.663 2.529 1.00 0.00 O HETATM 507 O6 BGC A 101 7.675 2.508 4.940 1.00 0.00 O HETATM 0 H6C2 BGC A 101 7.941 0.710 3.970 1.00 0.00 H new HETATM 0 H6C1 BGC A 101 9.135 1.939 3.602 1.00 0.00 H new HETATM 0 HD BGC A 101 8.247 -0.215 1.935 1.00 0.00 H new HETATM 0 HC BGC A 101 7.807 0.713 -0.935 1.00 0.00 H new HETATM 0 HB BGC A 101 6.147 5.116 -0.753 1.00 0.00 H new HETATM 0 H6 BGC A 101 7.495 3.438 4.689 1.00 0.00 H new HETATM 0 H5 BGC A 101 6.244 1.844 2.709 1.00 0.00 H new HETATM 0 H4 BGC A 101 8.834 1.825 1.175 1.00 0.00 H new HETATM 0 H3 BGC A 101 5.932 1.894 0.240 1.00 0.00 H new HETATM 0 H2 BGC A 101 8.205 3.896 0.032 1.00 0.00 H new