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= -0.0742 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.656 K(o=0.58,f=0.035) USER MOD Set 2.1: A 24 THR OG1 : rot -45:sc= 1.63 USER MOD Set 2.2: A 26 GLN : amide:sc= 1.01 K(o=2.6,f=0.93) USER MOD Single : A 1 THR N :NH3+ 147:sc= 0.205 (180deg=0.0276) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 2 GLN : amide:sc= -5.09! C(o=-5.1!,f=-17!) USER MOD Single : A 4 HIS : no HD1:sc= -2.2! X(o=-2.2!,f=-1.8) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0784 K(o=-0.078,f=-0.77) USER MOD Single : A 13 TYR OH : rot 130:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -78:sc= 0.584 USER MOD Single : A 21 SER OG : rot 42:sc= 0.135 USER MOD Single : A 23 THR OG1 : rot -20:sc= -1.22! USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0416 F(o=-4.1!,f=-0.042) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 159:sc= 0.915 USER MOD Single : A 101 BGC O2 : rot -26:sc= 0.0516 USER MOD Single : A 101 BGC O3 : rot 149:sc= 0.089 USER MOD Single : A 101 BGC O4 : rot 170:sc= 0.0628 USER MOD Single : A 101 BGC O6 : rot -35:sc= 0.165 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.917 2.187 8.834 1.00 0.00 N ATOM 2 CA THR A 1 4.056 3.208 8.307 1.00 0.00 C ATOM 3 C THR A 1 4.342 3.372 6.814 1.00 0.00 C ATOM 4 O THR A 1 5.453 3.760 6.419 1.00 0.00 O ATOM 5 CB THR A 1 4.315 4.523 9.050 1.00 0.00 C ATOM 6 OG1 THR A 1 4.344 4.242 10.460 1.00 0.00 O ATOM 7 CG2 THR A 1 3.197 5.517 8.772 1.00 0.00 C ATOM 0 H1 THR A 1 5.164 2.415 9.818 1.00 0.00 H new ATOM 0 H2 THR A 1 4.427 1.270 8.804 1.00 0.00 H new ATOM 0 H3 THR A 1 5.784 2.135 8.262 1.00 0.00 H new ATOM 0 HA THR A 1 3.011 2.930 8.443 1.00 0.00 H new ATOM 0 HB THR A 1 5.260 4.951 8.715 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.511 5.071 10.955 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.395 6.446 9.307 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.146 5.718 7.702 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.248 5.100 9.108 1.00 0.00 H new ATOM 17 N GLN A 2 3.352 3.096 5.994 1.00 0.00 N ATOM 18 CA GLN A 2 3.521 3.109 4.566 1.00 0.00 C ATOM 19 C GLN A 2 3.568 4.544 4.055 1.00 0.00 C ATOM 20 O GLN A 2 2.720 5.376 4.409 1.00 0.00 O ATOM 21 CB GLN A 2 2.410 2.301 3.878 1.00 0.00 C ATOM 22 CG GLN A 2 2.613 2.144 2.384 1.00 0.00 C ATOM 23 CD GLN A 2 3.930 1.469 2.053 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.957 2.131 1.908 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.911 0.180 1.904 1.00 0.00 N ATOM 0 H GLN A 2 2.410 2.857 6.302 1.00 0.00 H new ATOM 0 HA GLN A 2 4.470 2.632 4.320 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.354 1.313 4.335 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.452 2.790 4.057 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.792 1.560 1.967 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.580 3.125 1.909 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.040 -0.335 2.032 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.767 -0.318 1.659 1.00 0.00 H new ATOM 34 N SER A 3 4.574 4.832 3.271 1.00 0.00 N ATOM 35 CA SER A 3 4.789 6.146 2.760 1.00 0.00 C ATOM 36 C SER A 3 3.913 6.439 1.529 1.00 0.00 C ATOM 37 O SER A 3 3.177 5.560 1.041 1.00 0.00 O ATOM 38 CB SER A 3 6.291 6.376 2.477 1.00 0.00 C ATOM 39 OG SER A 3 6.833 5.669 1.309 1.00 0.00 O ATOM 0 H SER A 3 5.270 4.149 2.971 1.00 0.00 H new ATOM 0 HA SER A 3 4.481 6.859 3.525 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.457 7.445 2.342 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.858 6.074 3.357 1.00 0.00 H new ATOM 44 N HIS A 4 3.998 7.666 1.029 1.00 0.00 N ATOM 45 CA HIS A 4 3.187 8.106 -0.092 1.00 0.00 C ATOM 46 C HIS A 4 3.598 7.318 -1.328 1.00 0.00 C ATOM 47 O HIS A 4 4.774 7.242 -1.635 1.00 0.00 O ATOM 48 CB HIS A 4 3.385 9.629 -0.317 1.00 0.00 C ATOM 49 CG HIS A 4 2.302 10.306 -1.115 1.00 0.00 C ATOM 50 ND1 HIS A 4 2.393 11.600 -1.572 1.00 0.00 N ATOM 51 CD2 HIS A 4 1.063 9.894 -1.439 1.00 0.00 C ATOM 52 CE1 HIS A 4 1.254 11.946 -2.133 1.00 0.00 C ATOM 53 NE2 HIS A 4 0.429 10.924 -2.061 1.00 0.00 N ATOM 0 H HIS A 4 4.630 8.380 1.390 1.00 0.00 H new ATOM 0 HA HIS A 4 2.131 7.929 0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.457 10.117 0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.338 9.784 -0.823 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.646 8.918 -1.240 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.034 12.906 -2.577 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.528 10.907 -2.413 1.00 0.00 H new ATOM 62 N TYR A 5 2.616 6.714 -1.989 1.00 0.00 N ATOM 63 CA TYR A 5 2.796 5.880 -3.190 1.00 0.00 C ATOM 64 C TYR A 5 3.194 4.431 -2.878 1.00 0.00 C ATOM 65 O TYR A 5 3.342 3.610 -3.794 1.00 0.00 O ATOM 66 CB TYR A 5 3.692 6.514 -4.277 1.00 0.00 C ATOM 67 CG TYR A 5 3.072 7.711 -4.964 1.00 0.00 C ATOM 68 CD1 TYR A 5 2.333 7.555 -6.130 1.00 0.00 C ATOM 69 CD2 TYR A 5 3.218 8.993 -4.452 1.00 0.00 C ATOM 70 CE1 TYR A 5 1.762 8.636 -6.766 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.649 10.078 -5.081 1.00 0.00 C ATOM 72 CZ TYR A 5 1.925 9.895 -6.237 1.00 0.00 C ATOM 73 OH TYR A 5 1.348 10.980 -6.858 1.00 0.00 O ATOM 0 H TYR A 5 1.640 6.789 -1.701 1.00 0.00 H new ATOM 0 HA TYR A 5 1.799 5.835 -3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.636 6.817 -3.824 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.926 5.758 -5.027 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.203 6.567 -6.546 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.787 9.142 -3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.191 8.496 -7.672 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.770 11.069 -4.669 1.00 0.00 H new ATOM 0 HH TYR A 5 1.559 11.795 -6.356 1.00 0.00 H new ATOM 83 N GLY A 6 3.303 4.106 -1.604 1.00 0.00 N ATOM 84 CA GLY A 6 3.612 2.750 -1.221 1.00 0.00 C ATOM 85 C GLY A 6 2.367 1.878 -1.220 1.00 0.00 C ATOM 86 O GLY A 6 1.232 2.404 -1.251 1.00 0.00 O ATOM 0 H GLY A 6 3.183 4.757 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.349 2.335 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.063 2.744 -0.229 1.00 0.00 H new ATOM 90 N GLN A 7 2.558 0.569 -1.179 1.00 0.00 N ATOM 91 CA GLN A 7 1.460 -0.373 -1.201 1.00 0.00 C ATOM 92 C GLN A 7 0.878 -0.512 0.200 1.00 0.00 C ATOM 93 O GLN A 7 1.500 -1.080 1.078 1.00 0.00 O ATOM 94 CB GLN A 7 1.911 -1.735 -1.740 1.00 0.00 C ATOM 95 CG GLN A 7 0.758 -2.669 -2.104 1.00 0.00 C ATOM 96 CD GLN A 7 1.226 -3.990 -2.676 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.290 -4.080 -3.258 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.402 -4.994 -2.591 1.00 0.00 N ATOM 0 H GLN A 7 3.479 0.134 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 7 0.688 0.005 -1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.531 -1.578 -2.623 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.538 -2.221 -0.992 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.155 -2.857 -1.215 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.111 -2.174 -2.829 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.483 -4.887 -2.096 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.642 -5.888 -3.020 1.00 0.00 H new ATOM 107 N CYS A 8 -0.313 -0.002 0.384 1.00 0.00 N ATOM 108 CA CYS A 8 -0.945 0.064 1.706 1.00 0.00 C ATOM 109 C CYS A 8 -1.761 -1.159 2.068 1.00 0.00 C ATOM 110 O CYS A 8 -2.473 -1.151 3.072 1.00 0.00 O ATOM 111 CB CYS A 8 -1.825 1.277 1.787 1.00 0.00 C ATOM 112 SG CYS A 8 -3.073 1.375 0.475 1.00 0.00 S ATOM 0 H CYS A 8 -0.884 0.383 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.126 0.116 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.328 1.284 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.200 2.169 1.747 1.00 0.00 H new ATOM 117 N GLY A 9 -1.693 -2.191 1.287 1.00 0.00 N ATOM 118 CA GLY A 9 -2.411 -3.370 1.669 1.00 0.00 C ATOM 119 C GLY A 9 -3.500 -3.755 0.736 1.00 0.00 C ATOM 120 O GLY A 9 -4.595 -3.181 0.748 1.00 0.00 O ATOM 0 H GLY A 9 -1.170 -2.246 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.708 -4.199 1.749 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.836 -3.216 2.661 1.00 0.00 H new ATOM 124 N GLY A 10 -3.186 -4.677 -0.111 1.00 0.00 N ATOM 125 CA GLY A 10 -4.161 -5.273 -0.957 1.00 0.00 C ATOM 126 C GLY A 10 -4.566 -6.588 -0.360 1.00 0.00 C ATOM 127 O GLY A 10 -4.199 -6.873 0.785 1.00 0.00 O ATOM 0 H GLY A 10 -2.241 -5.039 -0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.027 -4.619 -1.057 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.756 -5.420 -1.958 1.00 0.00 H new ATOM 131 N ILE A 11 -5.282 -7.390 -1.100 1.00 0.00 N ATOM 132 CA ILE A 11 -5.679 -8.710 -0.636 1.00 0.00 C ATOM 133 C ILE A 11 -4.446 -9.572 -0.296 1.00 0.00 C ATOM 134 O ILE A 11 -3.620 -9.880 -1.165 1.00 0.00 O ATOM 135 CB ILE A 11 -6.571 -9.436 -1.678 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.885 -8.665 -1.891 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.845 -10.868 -1.248 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.792 -9.257 -2.950 1.00 0.00 C ATOM 0 H ILE A 11 -5.610 -7.158 -2.038 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.266 -8.570 0.272 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.036 -9.467 -2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.427 -8.626 -0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.649 -7.637 -2.165 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.472 -11.358 -1.993 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.902 -11.407 -1.156 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.358 -10.867 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.695 -8.652 -3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.272 -9.270 -3.908 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.063 -10.275 -2.670 1.00 0.00 H new ATOM 150 N GLY A 12 -4.300 -9.883 0.974 1.00 0.00 N ATOM 151 CA GLY A 12 -3.221 -10.729 1.419 1.00 0.00 C ATOM 152 C GLY A 12 -1.973 -9.947 1.768 1.00 0.00 C ATOM 153 O GLY A 12 -0.949 -10.525 2.116 1.00 0.00 O ATOM 0 H GLY A 12 -4.919 -9.560 1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.545 -11.296 2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.986 -11.452 0.638 1.00 0.00 H new ATOM 157 N TYR A 13 -2.041 -8.645 1.672 1.00 0.00 N ATOM 158 CA TYR A 13 -0.904 -7.828 2.000 1.00 0.00 C ATOM 159 C TYR A 13 -1.192 -7.179 3.337 1.00 0.00 C ATOM 160 O TYR A 13 -1.996 -6.254 3.421 1.00 0.00 O ATOM 161 CB TYR A 13 -0.667 -6.774 0.910 1.00 0.00 C ATOM 162 CG TYR A 13 0.634 -5.995 1.033 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.722 -6.318 0.239 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.773 -4.936 1.927 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.903 -5.615 0.327 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.951 -4.234 2.020 1.00 0.00 C ATOM 167 CZ TYR A 13 3.011 -4.576 1.218 1.00 0.00 C ATOM 168 OH TYR A 13 4.179 -3.872 1.298 1.00 0.00 O ATOM 0 H TYR A 13 -2.868 -8.130 1.371 1.00 0.00 H new ATOM 0 HA TYR A 13 0.003 -8.429 2.061 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.685 -7.269 -0.061 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.497 -6.068 0.923 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.643 -7.136 -0.462 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.059 -4.662 2.558 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.740 -5.880 -0.302 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.042 -3.417 2.721 1.00 0.00 H new ATOM 0 HH TYR A 13 3.987 -2.912 1.246 1.00 0.00 H new ATOM 178 N SER A 14 -0.562 -7.669 4.363 1.00 0.00 N ATOM 179 CA SER A 14 -0.843 -7.228 5.705 1.00 0.00 C ATOM 180 C SER A 14 0.369 -6.566 6.366 1.00 0.00 C ATOM 181 O SER A 14 0.385 -6.346 7.583 1.00 0.00 O ATOM 182 CB SER A 14 -1.328 -8.430 6.509 1.00 0.00 C ATOM 183 OG SER A 14 -0.427 -9.529 6.364 1.00 0.00 O ATOM 0 H SER A 14 0.161 -8.385 4.298 1.00 0.00 H new ATOM 0 HA SER A 14 -1.617 -6.462 5.674 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.414 -8.160 7.561 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.323 -8.722 6.173 1.00 0.00 H new ATOM 0 HG SER A 14 -0.753 -10.290 6.888 1.00 0.00 H new ATOM 189 N GLY A 15 1.374 -6.237 5.564 1.00 0.00 N ATOM 190 CA GLY A 15 2.558 -5.575 6.084 1.00 0.00 C ATOM 191 C GLY A 15 2.310 -4.094 6.334 1.00 0.00 C ATOM 192 O GLY A 15 1.368 -3.738 7.064 1.00 0.00 O ATOM 0 H GLY A 15 1.391 -6.417 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.865 -6.055 7.013 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.380 -5.692 5.378 1.00 0.00 H new ATOM 196 N PRO A 16 3.139 -3.194 5.771 1.00 0.00 N ATOM 197 CA PRO A 16 2.927 -1.753 5.888 1.00 0.00 C ATOM 198 C PRO A 16 1.612 -1.351 5.222 1.00 0.00 C ATOM 199 O PRO A 16 1.517 -1.208 4.006 1.00 0.00 O ATOM 200 CB PRO A 16 4.133 -1.124 5.186 1.00 0.00 C ATOM 201 CG PRO A 16 4.693 -2.209 4.337 1.00 0.00 C ATOM 202 CD PRO A 16 4.353 -3.507 5.008 1.00 0.00 C ATOM 0 HA PRO A 16 2.850 -1.421 6.923 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.836 -0.265 4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.868 -0.768 5.908 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.270 -2.171 3.333 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.772 -2.099 4.233 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.176 -4.300 4.281 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.159 -3.845 5.659 1.00 0.00 H new ATOM 210 N THR A 17 0.607 -1.251 6.026 1.00 0.00 N ATOM 211 CA THR A 17 -0.727 -1.016 5.577 1.00 0.00 C ATOM 212 C THR A 17 -1.258 0.331 6.051 1.00 0.00 C ATOM 213 O THR A 17 -2.139 0.937 5.422 1.00 0.00 O ATOM 214 CB THR A 17 -1.617 -2.164 6.076 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.258 -2.476 7.440 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.435 -3.407 5.225 1.00 0.00 C ATOM 0 H THR A 17 0.691 -1.332 7.039 1.00 0.00 H new ATOM 0 HA THR A 17 -0.735 -0.984 4.487 1.00 0.00 H new ATOM 0 HB THR A 17 -2.658 -1.848 6.012 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.437 -3.011 7.448 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.077 -4.203 5.602 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.702 -3.183 4.192 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.395 -3.729 5.269 1.00 0.00 H new ATOM 224 N VAL A 18 -0.717 0.802 7.147 1.00 0.00 N ATOM 225 CA VAL A 18 -1.103 2.070 7.697 1.00 0.00 C ATOM 226 C VAL A 18 -0.352 3.160 6.970 1.00 0.00 C ATOM 227 O VAL A 18 0.879 3.226 7.044 1.00 0.00 O ATOM 228 CB VAL A 18 -0.797 2.142 9.217 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.188 3.498 9.796 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.519 1.022 9.955 1.00 0.00 C ATOM 0 H VAL A 18 0.003 0.314 7.680 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.178 2.199 7.569 1.00 0.00 H new ATOM 0 HB VAL A 18 0.278 2.018 9.351 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.962 3.517 10.862 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.627 4.285 9.291 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.255 3.662 9.649 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.295 1.085 11.020 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.594 1.120 9.804 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.185 0.058 9.570 1.00 0.00 H new ATOM 240 N CYS A 19 -1.076 3.975 6.257 1.00 0.00 N ATOM 241 CA CYS A 19 -0.498 5.062 5.515 1.00 0.00 C ATOM 242 C CYS A 19 -0.145 6.199 6.444 1.00 0.00 C ATOM 243 O CYS A 19 -0.834 6.437 7.455 1.00 0.00 O ATOM 244 CB CYS A 19 -1.464 5.544 4.436 1.00 0.00 C ATOM 245 SG CYS A 19 -1.967 4.255 3.271 1.00 0.00 S ATOM 0 H CYS A 19 -2.090 3.905 6.173 1.00 0.00 H new ATOM 0 HA CYS A 19 0.413 4.707 5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.353 5.953 4.915 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.997 6.358 3.882 1.00 0.00 H new ATOM 250 N ALA A 20 0.937 6.873 6.123 1.00 0.00 N ATOM 251 CA ALA A 20 1.414 8.003 6.889 1.00 0.00 C ATOM 252 C ALA A 20 0.391 9.129 6.909 1.00 0.00 C ATOM 253 O ALA A 20 -0.493 9.204 6.033 1.00 0.00 O ATOM 254 CB ALA A 20 2.724 8.501 6.309 1.00 0.00 C ATOM 0 H ALA A 20 1.517 6.650 5.314 1.00 0.00 H new ATOM 0 HA ALA A 20 1.572 7.675 7.916 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.079 9.352 6.890 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.465 7.703 6.346 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.571 8.807 5.274 1.00 0.00 H new ATOM 260 N SER A 21 0.509 9.984 7.899 1.00 0.00 N ATOM 261 CA SER A 21 -0.356 11.123 8.056 1.00 0.00 C ATOM 262 C SER A 21 -0.299 12.012 6.809 1.00 0.00 C ATOM 263 O SER A 21 0.759 12.581 6.485 1.00 0.00 O ATOM 264 CB SER A 21 0.081 11.880 9.306 1.00 0.00 C ATOM 265 OG SER A 21 1.502 12.044 9.313 1.00 0.00 O ATOM 0 H SER A 21 1.220 9.904 8.626 1.00 0.00 H new ATOM 0 HA SER A 21 -1.392 10.804 8.172 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.405 12.855 9.338 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.234 11.337 10.197 1.00 0.00 H new ATOM 0 HG SER A 21 1.809 12.277 8.412 1.00 0.00 H new ATOM 271 N GLY A 22 -1.403 12.092 6.106 1.00 0.00 N ATOM 272 CA GLY A 22 -1.455 12.860 4.897 1.00 0.00 C ATOM 273 C GLY A 22 -1.681 11.990 3.682 1.00 0.00 C ATOM 274 O GLY A 22 -1.796 12.494 2.558 1.00 0.00 O ATOM 0 H GLY A 22 -2.278 11.631 6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.256 13.596 4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.523 13.413 4.779 1.00 0.00 H new ATOM 278 N THR A 23 -1.737 10.685 3.879 1.00 0.00 N ATOM 279 CA THR A 23 -1.969 9.778 2.778 1.00 0.00 C ATOM 280 C THR A 23 -3.130 8.839 3.090 1.00 0.00 C ATOM 281 O THR A 23 -3.353 8.487 4.248 1.00 0.00 O ATOM 282 CB THR A 23 -0.697 8.960 2.420 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.234 8.213 3.538 1.00 0.00 O ATOM 284 CG2 THR A 23 0.414 9.861 1.954 1.00 0.00 C ATOM 0 H THR A 23 -1.625 10.235 4.787 1.00 0.00 H new ATOM 0 HA THR A 23 -2.226 10.385 1.910 1.00 0.00 H new ATOM 0 HB THR A 23 -0.976 8.278 1.617 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.596 8.600 4.362 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.291 9.261 1.711 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.091 10.408 1.068 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.666 10.567 2.745 1.00 0.00 H new ATOM 292 N THR A 24 -3.879 8.468 2.080 1.00 0.00 N ATOM 293 CA THR A 24 -5.007 7.577 2.247 1.00 0.00 C ATOM 294 C THR A 24 -4.793 6.306 1.437 1.00 0.00 C ATOM 295 O THR A 24 -4.224 6.363 0.349 1.00 0.00 O ATOM 296 CB THR A 24 -6.316 8.275 1.818 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.149 8.918 0.534 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.757 9.298 2.855 1.00 0.00 C ATOM 0 H THR A 24 -3.726 8.774 1.119 1.00 0.00 H new ATOM 0 HA THR A 24 -5.089 7.312 3.301 1.00 0.00 H new ATOM 0 HB THR A 24 -7.089 7.511 1.736 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.296 9.400 0.518 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.681 9.774 2.527 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.925 8.799 3.810 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.981 10.055 2.972 1.00 0.00 H new ATOM 306 N CYS A 25 -5.217 5.176 1.960 1.00 0.00 N ATOM 307 CA CYS A 25 -5.030 3.910 1.276 1.00 0.00 C ATOM 308 C CYS A 25 -6.060 3.741 0.177 1.00 0.00 C ATOM 309 O CYS A 25 -7.247 3.482 0.436 1.00 0.00 O ATOM 310 CB CYS A 25 -5.094 2.726 2.252 1.00 0.00 C ATOM 311 SG CYS A 25 -4.816 1.105 1.465 1.00 0.00 S ATOM 0 H CYS A 25 -5.695 5.106 2.858 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.036 3.922 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.349 2.872 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.070 2.721 2.738 1.00 0.00 H new ATOM 316 N GLN A 26 -5.624 3.919 -1.036 1.00 0.00 N ATOM 317 CA GLN A 26 -6.480 3.797 -2.169 1.00 0.00 C ATOM 318 C GLN A 26 -6.261 2.449 -2.810 1.00 0.00 C ATOM 319 O GLN A 26 -5.163 2.156 -3.298 1.00 0.00 O ATOM 320 CB GLN A 26 -6.189 4.920 -3.169 1.00 0.00 C ATOM 321 CG GLN A 26 -6.341 6.319 -2.582 1.00 0.00 C ATOM 322 CD GLN A 26 -7.726 6.568 -2.035 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.707 6.009 -2.518 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.827 7.404 -1.050 1.00 0.00 N ATOM 0 H GLN A 26 -4.658 4.154 -1.263 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.520 3.880 -1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.174 4.803 -3.548 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.861 4.818 -4.021 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.609 6.457 -1.786 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.119 7.059 -3.351 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.991 7.851 -0.673 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.742 7.615 -0.652 1.00 0.00 H new ATOM 333 N VAL A 27 -7.268 1.614 -2.768 1.00 0.00 N ATOM 334 CA VAL A 27 -7.185 0.304 -3.372 1.00 0.00 C ATOM 335 C VAL A 27 -7.355 0.462 -4.874 1.00 0.00 C ATOM 336 O VAL A 27 -8.454 0.768 -5.367 1.00 0.00 O ATOM 337 CB VAL A 27 -8.248 -0.670 -2.795 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.114 -2.055 -3.408 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.120 -0.758 -1.283 1.00 0.00 C ATOM 0 H VAL A 27 -8.161 1.818 -2.319 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.212 -0.133 -3.146 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.233 -0.277 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.871 -2.715 -2.985 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.251 -1.990 -4.487 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.123 -2.454 -3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.872 -1.444 -0.894 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.126 -1.122 -1.023 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.270 0.230 -0.847 1.00 0.00 H new ATOM 349 N LEU A 28 -6.268 0.317 -5.583 1.00 0.00 N ATOM 350 CA LEU A 28 -6.245 0.538 -7.010 1.00 0.00 C ATOM 351 C LEU A 28 -6.586 -0.740 -7.727 1.00 0.00 C ATOM 352 O LEU A 28 -7.319 -0.754 -8.707 1.00 0.00 O ATOM 353 CB LEU A 28 -4.846 0.988 -7.441 1.00 0.00 C ATOM 354 CG LEU A 28 -4.257 2.206 -6.725 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.885 2.506 -7.257 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.132 3.409 -6.897 1.00 0.00 C ATOM 0 H LEU A 28 -5.368 0.041 -5.189 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.974 1.308 -7.260 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.163 0.150 -7.302 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.873 1.203 -8.509 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.194 1.971 -5.663 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.476 3.374 -6.740 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.235 1.647 -7.093 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.947 2.715 -8.325 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.689 4.259 -6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.227 3.641 -7.958 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.118 3.204 -6.481 1.00 0.00 H new ATOM 368 N ASN A 29 -5.997 -1.799 -7.257 1.00 0.00 N ATOM 369 CA ASN A 29 -6.169 -3.125 -7.809 1.00 0.00 C ATOM 370 C ASN A 29 -6.522 -3.995 -6.623 1.00 0.00 C ATOM 371 O ASN A 29 -6.308 -3.556 -5.505 1.00 0.00 O ATOM 372 CB ASN A 29 -4.845 -3.670 -8.427 1.00 0.00 C ATOM 373 CG ASN A 29 -4.209 -2.897 -9.593 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.353 -1.616 -9.637 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -3.549 -3.493 -10.444 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.365 -1.772 -6.457 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.922 -3.117 -8.597 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.106 -3.731 -7.628 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.032 -4.689 -8.767 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.447 -4.507 -10.392 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.105 -2.973 -11.201 1.00 0.00 H new ATOM 382 N PRO A 30 -7.042 -5.227 -6.811 1.00 0.00 N ATOM 383 CA PRO A 30 -7.398 -6.104 -5.680 1.00 0.00 C ATOM 384 C PRO A 30 -6.218 -6.362 -4.727 1.00 0.00 C ATOM 385 O PRO A 30 -6.384 -6.403 -3.503 1.00 0.00 O ATOM 386 CB PRO A 30 -7.824 -7.410 -6.359 1.00 0.00 C ATOM 387 CG PRO A 30 -8.266 -6.994 -7.714 1.00 0.00 C ATOM 388 CD PRO A 30 -7.364 -5.859 -8.106 1.00 0.00 C ATOM 0 HA PRO A 30 -8.170 -5.654 -5.056 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.998 -8.119 -6.411 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.629 -7.899 -5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.187 -7.819 -8.422 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.310 -6.680 -7.706 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.468 -6.213 -8.616 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.861 -5.163 -8.782 1.00 0.00 H new ATOM 396 N TYR A 31 -5.029 -6.533 -5.273 1.00 0.00 N ATOM 397 CA TYR A 31 -3.886 -6.796 -4.435 1.00 0.00 C ATOM 398 C TYR A 31 -3.013 -5.550 -4.302 1.00 0.00 C ATOM 399 O TYR A 31 -2.298 -5.390 -3.307 1.00 0.00 O ATOM 400 CB TYR A 31 -3.055 -7.966 -5.001 1.00 0.00 C ATOM 401 CG TYR A 31 -3.863 -9.229 -5.233 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.161 -10.072 -4.189 1.00 0.00 C ATOM 403 CD2 TYR A 31 -4.336 -9.560 -6.498 1.00 0.00 C ATOM 404 CE1 TYR A 31 -4.908 -11.208 -4.381 1.00 0.00 C ATOM 405 CE2 TYR A 31 -5.084 -10.700 -6.702 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.370 -11.519 -5.638 1.00 0.00 C ATOM 407 OH TYR A 31 -6.126 -12.662 -5.829 1.00 0.00 O ATOM 0 H TYR A 31 -4.836 -6.495 -6.274 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.251 -7.072 -3.445 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.602 -7.657 -5.943 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.239 -8.188 -4.313 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.801 -9.836 -3.199 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.114 -8.914 -7.334 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.132 -11.856 -3.546 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.442 -10.947 -7.691 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.375 -12.736 -6.774 1.00 0.00 H new ATOM 417 N TYR A 32 -3.069 -4.665 -5.281 1.00 0.00 N ATOM 418 CA TYR A 32 -2.293 -3.436 -5.210 1.00 0.00 C ATOM 419 C TYR A 32 -3.107 -2.258 -4.658 1.00 0.00 C ATOM 420 O TYR A 32 -4.034 -1.767 -5.307 1.00 0.00 O ATOM 421 CB TYR A 32 -1.665 -3.077 -6.565 1.00 0.00 C ATOM 422 CG TYR A 32 -0.694 -1.916 -6.491 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.008 -0.665 -7.024 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.545 -2.075 -5.881 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.106 0.379 -6.947 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.442 -1.032 -5.801 1.00 0.00 C ATOM 427 CZ TYR A 32 1.114 0.188 -6.335 1.00 0.00 C ATOM 428 OH TYR A 32 2.011 1.229 -6.259 1.00 0.00 O ATOM 0 H TYR A 32 -3.634 -4.769 -6.124 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.485 -3.630 -4.505 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.146 -3.951 -6.959 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.458 -2.833 -7.271 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.965 -0.511 -7.501 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.810 -3.034 -5.462 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.357 1.343 -7.366 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.399 -1.175 -5.320 1.00 0.00 H new ATOM 0 HH TYR A 32 2.821 0.929 -5.797 1.00 0.00 H new ATOM 438 N SER A 33 -2.724 -1.778 -3.523 1.00 0.00 N ATOM 439 CA SER A 33 -3.337 -0.621 -2.939 1.00 0.00 C ATOM 440 C SER A 33 -2.225 0.383 -2.715 1.00 0.00 C ATOM 441 O SER A 33 -1.111 -0.023 -2.449 1.00 0.00 O ATOM 442 CB SER A 33 -3.994 -1.007 -1.625 1.00 0.00 C ATOM 443 OG SER A 33 -4.871 -2.105 -1.801 1.00 0.00 O ATOM 0 H SER A 33 -1.970 -2.178 -2.965 1.00 0.00 H new ATOM 0 HA SER A 33 -4.110 -0.199 -3.581 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.228 -1.262 -0.892 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.546 -0.156 -1.226 1.00 0.00 H new ATOM 0 HG SER A 33 -5.020 -2.546 -0.939 1.00 0.00 H new ATOM 449 N GLN A 34 -2.494 1.648 -2.840 1.00 0.00 N ATOM 450 CA GLN A 34 -1.454 2.652 -2.739 1.00 0.00 C ATOM 451 C GLN A 34 -1.889 3.842 -1.886 1.00 0.00 C ATOM 452 O GLN A 34 -3.022 4.313 -1.998 1.00 0.00 O ATOM 453 CB GLN A 34 -1.040 3.068 -4.158 1.00 0.00 C ATOM 454 CG GLN A 34 -0.159 4.290 -4.261 1.00 0.00 C ATOM 455 CD GLN A 34 0.374 4.488 -5.664 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.265 5.096 -6.508 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.580 4.041 -5.903 1.00 0.00 N ATOM 0 H GLN A 34 -3.428 2.020 -3.013 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.590 2.231 -2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.521 2.230 -4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.944 3.246 -4.741 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.725 5.172 -3.961 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.675 4.195 -3.566 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.090 3.536 -5.178 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.011 4.197 -6.814 1.00 0.00 H new ATOM 466 N CYS A 35 -1.004 4.290 -1.003 1.00 0.00 N ATOM 467 CA CYS A 35 -1.288 5.448 -0.169 1.00 0.00 C ATOM 468 C CYS A 35 -1.147 6.719 -0.986 1.00 0.00 C ATOM 469 O CYS A 35 -0.044 7.070 -1.426 1.00 0.00 O ATOM 470 CB CYS A 35 -0.362 5.530 1.052 1.00 0.00 C ATOM 471 SG CYS A 35 -0.336 4.051 2.083 1.00 0.00 S ATOM 0 H CYS A 35 -0.088 3.870 -0.848 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.310 5.339 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.652 5.734 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.667 6.378 1.665 1.00 0.00 H new ATOM 476 N LEU A 36 -2.241 7.377 -1.198 1.00 0.00 N ATOM 477 CA LEU A 36 -2.292 8.600 -1.937 1.00 0.00 C ATOM 478 C LEU A 36 -2.722 9.715 -1.027 1.00 0.00 C ATOM 479 O LEU A 36 -3.803 9.617 -0.415 1.00 0.00 O ATOM 480 CB LEU A 36 -3.220 8.477 -3.142 1.00 0.00 C ATOM 481 CG LEU A 36 -2.782 7.474 -4.214 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.824 7.376 -5.309 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.433 7.877 -4.803 1.00 0.00 C ATOM 484 OXT LEU A 36 -1.996 10.703 -0.917 1.00 0.00 O ATOM 0 H LEU A 36 -3.150 7.071 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.297 8.824 -2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.211 8.193 -2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.316 9.459 -3.606 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.679 6.495 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.495 6.659 -6.061 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.771 7.045 -4.882 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.957 8.353 -5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.137 7.154 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.514 8.866 -5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.683 7.900 -4.012 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C2 BGC A 101 7.471 3.743 0.082 1.00 0.00 C HETATM 498 C3 BGC A 101 7.490 2.236 0.094 1.00 0.00 C HETATM 499 C4 BGC A 101 8.309 1.785 1.273 1.00 0.00 C HETATM 500 C5 BGC A 101 7.644 2.287 2.564 1.00 0.00 C HETATM 501 C6 BGC A 101 8.438 1.953 3.809 1.00 0.00 C HETATM 502 C1 BGC A 101 6.806 4.264 1.363 1.00 0.00 C HETATM 503 O2 BGC A 101 6.791 4.193 -1.063 1.00 0.00 O HETATM 504 O3 BGC A 101 8.052 1.737 -1.108 1.00 0.00 O HETATM 505 O4 BGC A 101 8.421 0.379 1.247 1.00 0.00 O HETATM 506 O5 BGC A 101 7.524 3.751 2.520 1.00 0.00 O HETATM 507 O6 BGC A 101 7.925 2.660 4.941 1.00 0.00 O HETATM 0 H6C2 BGC A 101 8.397 0.880 3.995 1.00 0.00 H new HETATM 0 H6C1 BGC A 101 9.486 2.211 3.658 1.00 0.00 H new HETATM 0 HD BGC A 101 9.081 0.091 1.912 1.00 0.00 H new HETATM 0 HC BGC A 101 8.511 0.890 -0.928 1.00 0.00 H new HETATM 0 HB BGC A 101 6.852 3.515 -1.768 1.00 0.00 H new HETATM 0 H6 BGC A 101 7.611 3.545 4.659 1.00 0.00 H new HETATM 0 H5 BGC A 101 6.675 1.790 2.617 1.00 0.00 H new HETATM 0 H4 BGC A 101 9.316 2.200 1.230 1.00 0.00 H new HETATM 0 H3 BGC A 101 6.472 1.854 0.173 1.00 0.00 H new HETATM 0 H2 BGC A 101 8.491 4.127 0.050 1.00 0.00 H new