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 180:sc= -0.0706 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.36 X(o=-1.4,f=-1.7!) USER MOD Set 2.1: A 24 THR OG1 : rot -15:sc= 1.29 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.65 K(o=1.9,f=1.2) USER MOD Set 3.1: A 2 GLN : amide:sc= -7.69! C(o=-7.7!,f=-16!) USER MOD Set 3.2: A 101 BGC O4 : rot 34:sc= 0.0167 USER MOD Single : A 1 THR N :NH3+ 148:sc= 0.243 (180deg=0.0224) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.497 F(o=-1.4,f=-0.5) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.611 K(o=0.61,f=-1.2) USER MOD Single : A 13 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -46:sc= 0.485 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0393 F(o=-3.5!,f=-0.039) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 160:sc= 0.199 USER MOD Single : A 101 BGC O2 : rot 146:sc= 0.0476 USER MOD Single : A 101 BGC O3 : rot -29:sc= 0.0377 USER MOD Single : A 101 BGC O6 : rot -27:sc= 0.0906 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 3.834 1.860 9.495 1.00 0.00 N ATOM 2 CA THR A 1 3.308 2.955 8.711 1.00 0.00 C ATOM 3 C THR A 1 3.851 2.862 7.275 1.00 0.00 C ATOM 4 O THR A 1 5.008 2.485 7.074 1.00 0.00 O ATOM 5 CB THR A 1 3.727 4.287 9.352 1.00 0.00 C ATOM 6 OG1 THR A 1 3.537 4.194 10.779 1.00 0.00 O ATOM 7 CG2 THR A 1 2.870 5.425 8.820 1.00 0.00 C ATOM 0 H1 THR A 1 3.950 2.165 10.483 1.00 0.00 H new ATOM 0 H2 THR A 1 3.175 1.057 9.456 1.00 0.00 H new ATOM 0 H3 THR A 1 4.756 1.570 9.111 1.00 0.00 H new ATOM 0 HA THR A 1 2.220 2.901 8.683 1.00 0.00 H new ATOM 0 HB THR A 1 4.772 4.485 9.112 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.803 5.038 11.200 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.180 6.361 9.284 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.992 5.498 7.739 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.823 5.233 9.055 1.00 0.00 H new ATOM 17 N GLN A 2 3.022 3.186 6.302 1.00 0.00 N ATOM 18 CA GLN A 2 3.370 3.095 4.907 1.00 0.00 C ATOM 19 C GLN A 2 3.478 4.487 4.305 1.00 0.00 C ATOM 20 O GLN A 2 2.595 5.341 4.509 1.00 0.00 O ATOM 21 CB GLN A 2 2.306 2.260 4.182 1.00 0.00 C ATOM 22 CG GLN A 2 2.601 1.851 2.726 1.00 0.00 C ATOM 23 CD GLN A 2 3.957 1.168 2.510 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.958 1.510 3.128 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.970 0.135 1.717 1.00 0.00 N ATOM 0 H GLN A 2 2.074 3.525 6.466 1.00 0.00 H new ATOM 0 HA GLN A 2 4.339 2.608 4.795 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.138 1.351 4.760 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.372 2.821 4.192 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.813 1.178 2.386 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.554 2.740 2.097 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.124 -0.131 1.212 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.826 -0.408 1.601 1.00 0.00 H new ATOM 34 N SER A 3 4.574 4.723 3.629 1.00 0.00 N ATOM 35 CA SER A 3 4.829 5.980 2.981 1.00 0.00 C ATOM 36 C SER A 3 4.009 6.135 1.679 1.00 0.00 C ATOM 37 O SER A 3 3.377 5.175 1.183 1.00 0.00 O ATOM 38 CB SER A 3 6.339 6.146 2.695 1.00 0.00 C ATOM 39 OG SER A 3 6.845 5.309 1.600 1.00 0.00 O ATOM 0 H SER A 3 5.321 4.039 3.513 1.00 0.00 H new ATOM 0 HA SER A 3 4.511 6.769 3.662 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.539 7.191 2.459 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.896 5.912 3.602 1.00 0.00 H new ATOM 44 N HIS A 4 4.044 7.339 1.135 1.00 0.00 N ATOM 45 CA HIS A 4 3.348 7.712 -0.081 1.00 0.00 C ATOM 46 C HIS A 4 3.845 6.841 -1.252 1.00 0.00 C ATOM 47 O HIS A 4 5.047 6.610 -1.389 1.00 0.00 O ATOM 48 CB HIS A 4 3.615 9.209 -0.351 1.00 0.00 C ATOM 49 CG HIS A 4 2.677 9.872 -1.317 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.377 9.652 -1.570 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 3.020 10.963 -2.062 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.961 10.605 -2.445 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.972 11.389 -2.726 1.00 0.00 N flip ATOM 0 H HIS A 4 4.576 8.108 1.542 1.00 0.00 H new ATOM 0 HA HIS A 4 2.275 7.550 0.024 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.569 9.744 0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.632 9.316 -0.729 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.805 8.905 -1.177 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.004 11.407 -2.099 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.038 10.700 -2.843 1.00 0.00 H new ATOM 62 N TYR A 5 2.894 6.333 -2.048 1.00 0.00 N ATOM 63 CA TYR A 5 3.147 5.444 -3.208 1.00 0.00 C ATOM 64 C TYR A 5 3.505 4.015 -2.812 1.00 0.00 C ATOM 65 O TYR A 5 3.831 3.176 -3.672 1.00 0.00 O ATOM 66 CB TYR A 5 4.148 6.010 -4.235 1.00 0.00 C ATOM 67 CG TYR A 5 3.626 7.198 -5.016 1.00 0.00 C ATOM 68 CD1 TYR A 5 3.916 8.497 -4.638 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.835 7.009 -6.138 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.433 9.571 -5.359 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.348 8.075 -6.860 1.00 0.00 C ATOM 72 CZ TYR A 5 2.648 9.351 -6.468 1.00 0.00 C ATOM 73 OH TYR A 5 2.165 10.420 -7.190 1.00 0.00 O ATOM 0 H TYR A 5 1.903 6.529 -1.907 1.00 0.00 H new ATOM 0 HA TYR A 5 2.183 5.404 -3.715 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.060 6.303 -3.714 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.420 5.220 -4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.529 8.673 -3.766 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.596 6.004 -6.453 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.670 10.580 -5.054 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.733 7.905 -7.731 1.00 0.00 H new ATOM 0 HH TYR A 5 1.630 10.092 -7.942 1.00 0.00 H new ATOM 83 N GLY A 6 3.425 3.724 -1.539 1.00 0.00 N ATOM 84 CA GLY A 6 3.670 2.389 -1.085 1.00 0.00 C ATOM 85 C GLY A 6 2.406 1.584 -1.094 1.00 0.00 C ATOM 86 O GLY A 6 1.304 2.156 -0.997 1.00 0.00 O ATOM 0 H GLY A 6 3.193 4.393 -0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.414 1.913 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.084 2.413 -0.077 1.00 0.00 H new ATOM 90 N GLN A 7 2.539 0.282 -1.236 1.00 0.00 N ATOM 91 CA GLN A 7 1.401 -0.605 -1.217 1.00 0.00 C ATOM 92 C GLN A 7 0.858 -0.676 0.205 1.00 0.00 C ATOM 93 O GLN A 7 1.514 -1.188 1.091 1.00 0.00 O ATOM 94 CB GLN A 7 1.790 -1.990 -1.745 1.00 0.00 C ATOM 95 CG GLN A 7 0.643 -2.999 -1.832 1.00 0.00 C ATOM 96 CD GLN A 7 1.115 -4.332 -2.394 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.270 -4.700 -2.230 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.232 -5.078 -3.019 1.00 0.00 N ATOM 0 H GLN A 7 3.435 -0.187 -1.367 1.00 0.00 H new ATOM 0 HA GLN A 7 0.619 -0.222 -1.873 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.227 -1.874 -2.737 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.567 -2.402 -1.101 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.215 -3.152 -0.841 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.150 -2.597 -2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.724 -4.743 -3.140 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.503 -5.992 -3.383 1.00 0.00 H new ATOM 107 N CYS A 8 -0.326 -0.145 0.398 1.00 0.00 N ATOM 108 CA CYS A 8 -0.933 -0.006 1.733 1.00 0.00 C ATOM 109 C CYS A 8 -1.780 -1.193 2.128 1.00 0.00 C ATOM 110 O CYS A 8 -2.545 -1.133 3.091 1.00 0.00 O ATOM 111 CB CYS A 8 -1.769 1.260 1.797 1.00 0.00 C ATOM 112 SG CYS A 8 -3.007 1.408 0.464 1.00 0.00 S ATOM 0 H CYS A 8 -0.911 0.209 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.108 0.049 2.444 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.281 1.295 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.104 2.123 1.758 1.00 0.00 H new ATOM 117 N GLY A 9 -1.677 -2.258 1.402 1.00 0.00 N ATOM 118 CA GLY A 9 -2.399 -3.415 1.799 1.00 0.00 C ATOM 119 C GLY A 9 -3.475 -3.799 0.854 1.00 0.00 C ATOM 120 O GLY A 9 -4.607 -3.315 0.943 1.00 0.00 O ATOM 0 H GLY A 9 -1.116 -2.349 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.704 -4.248 1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.836 -3.240 2.782 1.00 0.00 H new ATOM 124 N GLY A 10 -3.121 -4.620 -0.072 1.00 0.00 N ATOM 125 CA GLY A 10 -4.084 -5.224 -0.924 1.00 0.00 C ATOM 126 C GLY A 10 -4.340 -6.586 -0.382 1.00 0.00 C ATOM 127 O GLY A 10 -3.720 -6.950 0.636 1.00 0.00 O ATOM 0 H GLY A 10 -2.156 -4.892 -0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.003 -4.638 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.715 -5.278 -1.948 1.00 0.00 H new ATOM 131 N ILE A 11 -5.209 -7.341 -0.995 1.00 0.00 N ATOM 132 CA ILE A 11 -5.488 -8.695 -0.530 1.00 0.00 C ATOM 133 C ILE A 11 -4.195 -9.536 -0.552 1.00 0.00 C ATOM 134 O ILE A 11 -3.580 -9.717 -1.598 1.00 0.00 O ATOM 135 CB ILE A 11 -6.578 -9.386 -1.400 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.882 -8.567 -1.378 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.835 -10.808 -0.902 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.979 -9.117 -2.272 1.00 0.00 C ATOM 0 H ILE A 11 -5.741 -7.054 -1.816 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.865 -8.625 0.491 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.218 -9.438 -2.428 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.252 -8.522 -0.354 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.660 -7.544 -1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.600 -11.278 -1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.913 -11.387 -0.962 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.176 -10.775 0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.862 -8.482 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.631 -9.136 -3.305 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.233 -10.129 -1.956 1.00 0.00 H new ATOM 150 N GLY A 12 -3.753 -9.965 0.609 1.00 0.00 N ATOM 151 CA GLY A 12 -2.571 -10.791 0.676 1.00 0.00 C ATOM 152 C GLY A 12 -1.359 -10.037 1.181 1.00 0.00 C ATOM 153 O GLY A 12 -0.350 -10.633 1.519 1.00 0.00 O ATOM 0 H GLY A 12 -4.188 -9.759 1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.764 -11.641 1.330 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.357 -11.193 -0.314 1.00 0.00 H new ATOM 157 N TYR A 13 -1.451 -8.733 1.241 1.00 0.00 N ATOM 158 CA TYR A 13 -0.343 -7.935 1.714 1.00 0.00 C ATOM 159 C TYR A 13 -0.566 -7.617 3.183 1.00 0.00 C ATOM 160 O TYR A 13 -1.567 -7.007 3.538 1.00 0.00 O ATOM 161 CB TYR A 13 -0.215 -6.646 0.886 1.00 0.00 C ATOM 162 CG TYR A 13 1.029 -5.835 1.186 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.012 -4.785 2.098 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.224 -6.126 0.552 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.152 -4.059 2.366 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.367 -5.403 0.813 1.00 0.00 C ATOM 167 CZ TYR A 13 3.328 -4.373 1.719 1.00 0.00 C ATOM 168 OH TYR A 13 4.474 -3.660 1.992 1.00 0.00 O ATOM 0 H TYR A 13 -2.278 -8.200 0.970 1.00 0.00 H new ATOM 0 HA TYR A 13 0.588 -8.491 1.601 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.219 -6.906 -0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.092 -6.024 1.065 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.091 -4.535 2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.261 -6.936 -0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.124 -3.248 3.079 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.290 -5.646 0.307 1.00 0.00 H new ATOM 0 HH TYR A 13 5.213 -4.010 1.452 1.00 0.00 H new ATOM 178 N SER A 14 0.354 -8.028 4.022 1.00 0.00 N ATOM 179 CA SER A 14 0.207 -7.840 5.446 1.00 0.00 C ATOM 180 C SER A 14 1.352 -7.003 6.035 1.00 0.00 C ATOM 181 O SER A 14 1.632 -7.057 7.237 1.00 0.00 O ATOM 182 CB SER A 14 0.089 -9.209 6.123 1.00 0.00 C ATOM 183 OG SER A 14 1.112 -10.103 5.677 1.00 0.00 O ATOM 0 H SER A 14 1.216 -8.497 3.742 1.00 0.00 H new ATOM 0 HA SER A 14 -0.704 -7.273 5.636 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.155 -9.088 7.204 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.890 -9.639 5.910 1.00 0.00 H new ATOM 0 HG SER A 14 1.011 -10.967 6.128 1.00 0.00 H new ATOM 189 N GLY A 15 1.989 -6.219 5.190 1.00 0.00 N ATOM 190 CA GLY A 15 3.053 -5.338 5.637 1.00 0.00 C ATOM 191 C GLY A 15 2.503 -4.021 6.173 1.00 0.00 C ATOM 192 O GLY A 15 1.471 -4.019 6.843 1.00 0.00 O ATOM 0 H GLY A 15 1.790 -6.172 4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.634 -5.834 6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.733 -5.139 4.809 1.00 0.00 H new ATOM 196 N PRO A 16 3.159 -2.889 5.905 1.00 0.00 N ATOM 197 CA PRO A 16 2.681 -1.594 6.371 1.00 0.00 C ATOM 198 C PRO A 16 1.401 -1.178 5.634 1.00 0.00 C ATOM 199 O PRO A 16 1.416 -0.875 4.446 1.00 0.00 O ATOM 200 CB PRO A 16 3.850 -0.643 6.080 1.00 0.00 C ATOM 201 CG PRO A 16 4.636 -1.302 5.001 1.00 0.00 C ATOM 202 CD PRO A 16 4.407 -2.779 5.134 1.00 0.00 C ATOM 0 HA PRO A 16 2.408 -1.596 7.426 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.491 0.336 5.763 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.459 -0.486 6.970 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.317 -0.949 4.020 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.696 -1.066 5.096 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.314 -3.256 4.158 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.236 -3.265 5.649 1.00 0.00 H new ATOM 210 N THR A 17 0.300 -1.225 6.337 1.00 0.00 N ATOM 211 CA THR A 17 -0.988 -0.963 5.757 1.00 0.00 C ATOM 212 C THR A 17 -1.517 0.436 6.095 1.00 0.00 C ATOM 213 O THR A 17 -2.352 0.990 5.375 1.00 0.00 O ATOM 214 CB THR A 17 -1.983 -2.048 6.215 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.884 -2.216 7.650 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.677 -3.379 5.535 1.00 0.00 C ATOM 0 H THR A 17 0.273 -1.447 7.332 1.00 0.00 H new ATOM 0 HA THR A 17 -0.878 -0.994 4.673 1.00 0.00 H new ATOM 0 HB THR A 17 -2.990 -1.734 5.942 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.517 -2.904 7.943 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.390 -4.132 5.871 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.756 -3.262 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.666 -3.696 5.793 1.00 0.00 H new ATOM 224 N VAL A 18 -1.023 1.008 7.168 1.00 0.00 N ATOM 225 CA VAL A 18 -1.470 2.318 7.607 1.00 0.00 C ATOM 226 C VAL A 18 -0.612 3.390 6.991 1.00 0.00 C ATOM 227 O VAL A 18 0.577 3.470 7.268 1.00 0.00 O ATOM 228 CB VAL A 18 -1.434 2.445 9.148 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.821 3.851 9.604 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.355 1.425 9.772 1.00 0.00 C ATOM 0 H VAL A 18 -0.307 0.587 7.759 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.503 2.441 7.281 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.412 2.258 9.476 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.785 3.903 10.692 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.124 4.575 9.182 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.831 4.079 9.263 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.323 1.522 10.857 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.374 1.593 9.422 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.034 0.423 9.488 1.00 0.00 H new ATOM 240 N CYS A 19 -1.203 4.192 6.165 1.00 0.00 N ATOM 241 CA CYS A 19 -0.493 5.250 5.494 1.00 0.00 C ATOM 242 C CYS A 19 -0.231 6.401 6.450 1.00 0.00 C ATOM 243 O CYS A 19 -1.006 6.632 7.407 1.00 0.00 O ATOM 244 CB CYS A 19 -1.303 5.735 4.297 1.00 0.00 C ATOM 245 SG CYS A 19 -1.815 4.392 3.192 1.00 0.00 S ATOM 0 H CYS A 19 -2.194 4.137 5.931 1.00 0.00 H new ATOM 0 HA CYS A 19 0.466 4.866 5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.188 6.261 4.654 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.710 6.455 3.733 1.00 0.00 H new ATOM 250 N ALA A 20 0.873 7.086 6.236 1.00 0.00 N ATOM 251 CA ALA A 20 1.209 8.255 7.023 1.00 0.00 C ATOM 252 C ALA A 20 0.149 9.325 6.806 1.00 0.00 C ATOM 253 O ALA A 20 -0.386 9.461 5.689 1.00 0.00 O ATOM 254 CB ALA A 20 2.579 8.785 6.633 1.00 0.00 C ATOM 0 H ALA A 20 1.558 6.851 5.518 1.00 0.00 H new ATOM 0 HA ALA A 20 1.239 7.981 8.078 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.814 9.663 7.235 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.330 8.014 6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.577 9.058 5.578 1.00 0.00 H new ATOM 260 N SER A 21 -0.180 10.050 7.846 1.00 0.00 N ATOM 261 CA SER A 21 -1.187 11.070 7.756 1.00 0.00 C ATOM 262 C SER A 21 -0.779 12.128 6.735 1.00 0.00 C ATOM 263 O SER A 21 0.330 12.674 6.780 1.00 0.00 O ATOM 264 CB SER A 21 -1.441 11.652 9.126 1.00 0.00 C ATOM 265 OG SER A 21 -1.809 10.606 10.024 1.00 0.00 O ATOM 0 H SER A 21 0.240 9.949 8.770 1.00 0.00 H new ATOM 0 HA SER A 21 -2.124 10.639 7.404 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.548 12.160 9.489 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.234 12.398 9.075 1.00 0.00 H new ATOM 0 HG SER A 21 -1.973 10.982 10.914 1.00 0.00 H new ATOM 271 N GLY A 22 -1.659 12.363 5.802 1.00 0.00 N ATOM 272 CA GLY A 22 -1.373 13.214 4.687 1.00 0.00 C ATOM 273 C GLY A 22 -1.543 12.430 3.409 1.00 0.00 C ATOM 274 O GLY A 22 -1.662 12.995 2.327 1.00 0.00 O ATOM 0 H GLY A 22 -2.599 11.966 5.796 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.041 14.076 4.691 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.356 13.599 4.759 1.00 0.00 H new ATOM 278 N THR A 23 -1.548 11.114 3.547 1.00 0.00 N ATOM 279 CA THR A 23 -1.766 10.217 2.440 1.00 0.00 C ATOM 280 C THR A 23 -2.903 9.270 2.822 1.00 0.00 C ATOM 281 O THR A 23 -3.130 9.029 4.018 1.00 0.00 O ATOM 282 CB THR A 23 -0.476 9.397 2.103 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.083 8.570 3.207 1.00 0.00 O ATOM 284 CG2 THR A 23 0.677 10.324 1.763 1.00 0.00 C ATOM 0 H THR A 23 -1.399 10.642 4.439 1.00 0.00 H new ATOM 0 HA THR A 23 -2.022 10.794 1.551 1.00 0.00 H new ATOM 0 HB THR A 23 -0.712 8.768 1.245 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.122 9.091 4.036 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.563 9.733 1.532 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.412 10.933 0.899 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.885 10.973 2.614 1.00 0.00 H new ATOM 292 N THR A 24 -3.634 8.780 1.864 1.00 0.00 N ATOM 293 CA THR A 24 -4.721 7.867 2.142 1.00 0.00 C ATOM 294 C THR A 24 -4.532 6.572 1.366 1.00 0.00 C ATOM 295 O THR A 24 -4.010 6.595 0.258 1.00 0.00 O ATOM 296 CB THR A 24 -6.082 8.511 1.778 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.036 9.037 0.433 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.436 9.627 2.750 1.00 0.00 C ATOM 0 H THR A 24 -3.502 8.994 0.876 1.00 0.00 H new ATOM 0 HA THR A 24 -4.718 7.644 3.209 1.00 0.00 H new ATOM 0 HB THR A 24 -6.849 7.739 1.843 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.104 9.092 0.135 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.396 10.062 2.471 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.500 9.223 3.760 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.665 10.397 2.716 1.00 0.00 H new ATOM 306 N CYS A 25 -4.919 5.453 1.942 1.00 0.00 N ATOM 307 CA CYS A 25 -4.791 4.183 1.247 1.00 0.00 C ATOM 308 C CYS A 25 -5.834 4.098 0.147 1.00 0.00 C ATOM 309 O CYS A 25 -7.036 4.144 0.410 1.00 0.00 O ATOM 310 CB CYS A 25 -4.923 2.998 2.216 1.00 0.00 C ATOM 311 SG CYS A 25 -4.793 1.351 1.425 1.00 0.00 S ATOM 0 H CYS A 25 -5.320 5.393 2.878 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.797 4.129 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.150 3.082 2.980 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.884 3.067 2.726 1.00 0.00 H new ATOM 316 N GLN A 26 -5.385 4.051 -1.067 1.00 0.00 N ATOM 317 CA GLN A 26 -6.255 3.960 -2.201 1.00 0.00 C ATOM 318 C GLN A 26 -6.234 2.566 -2.745 1.00 0.00 C ATOM 319 O GLN A 26 -5.185 2.074 -3.188 1.00 0.00 O ATOM 320 CB GLN A 26 -5.826 4.945 -3.287 1.00 0.00 C ATOM 321 CG GLN A 26 -5.902 6.393 -2.856 1.00 0.00 C ATOM 322 CD GLN A 26 -7.310 6.827 -2.536 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.281 6.341 -3.118 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.437 7.709 -1.601 1.00 0.00 N ATOM 0 H GLN A 26 -4.393 4.075 -1.304 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.267 4.210 -1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.804 4.718 -3.589 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.456 4.802 -4.165 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.271 6.541 -1.979 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.501 7.026 -3.648 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.609 8.089 -1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.365 8.026 -1.322 1.00 0.00 H new ATOM 333 N VAL A 27 -7.356 1.912 -2.684 1.00 0.00 N ATOM 334 CA VAL A 27 -7.485 0.601 -3.250 1.00 0.00 C ATOM 335 C VAL A 27 -7.621 0.767 -4.751 1.00 0.00 C ATOM 336 O VAL A 27 -8.662 1.210 -5.259 1.00 0.00 O ATOM 337 CB VAL A 27 -8.705 -0.173 -2.682 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.779 -1.571 -3.284 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.627 -0.257 -1.160 1.00 0.00 C ATOM 0 H VAL A 27 -8.204 2.269 -2.243 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.604 0.012 -2.993 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.610 0.371 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.640 -2.099 -2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.881 -1.496 -4.367 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.869 -2.120 -3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.491 -0.803 -0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.714 -0.777 -0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.621 0.749 -0.740 1.00 0.00 H new ATOM 349 N LEU A 28 -6.560 0.495 -5.443 1.00 0.00 N ATOM 350 CA LEU A 28 -6.525 0.663 -6.869 1.00 0.00 C ATOM 351 C LEU A 28 -6.996 -0.606 -7.530 1.00 0.00 C ATOM 352 O LEU A 28 -7.835 -0.588 -8.424 1.00 0.00 O ATOM 353 CB LEU A 28 -5.100 1.013 -7.327 1.00 0.00 C ATOM 354 CG LEU A 28 -4.498 2.309 -6.765 1.00 0.00 C ATOM 355 CD1 LEU A 28 -3.064 2.460 -7.210 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.290 3.512 -7.220 1.00 0.00 C ATOM 0 H LEU A 28 -5.690 0.149 -5.038 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.185 1.482 -7.156 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.442 0.187 -7.057 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.098 1.080 -8.415 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.536 2.250 -5.677 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.652 3.384 -6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.480 1.613 -6.850 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.022 2.493 -8.299 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.844 4.418 -6.809 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.279 3.564 -8.309 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.319 3.423 -6.871 1.00 0.00 H new ATOM 368 N ASN A 29 -6.462 -1.702 -7.073 1.00 0.00 N ATOM 369 CA ASN A 29 -6.774 -3.018 -7.595 1.00 0.00 C ATOM 370 C ASN A 29 -7.061 -3.884 -6.370 1.00 0.00 C ATOM 371 O ASN A 29 -6.836 -3.411 -5.265 1.00 0.00 O ATOM 372 CB ASN A 29 -5.578 -3.630 -8.402 1.00 0.00 C ATOM 373 CG ASN A 29 -5.067 -2.847 -9.630 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.882 -1.568 -9.512 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -4.739 -3.444 -10.651 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.783 -1.715 -6.312 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.616 -2.965 -8.285 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.742 -3.760 -7.715 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.873 -4.624 -8.737 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.892 -4.450 -10.725 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.313 -2.934 -11.425 1.00 0.00 H new ATOM 382 N PRO A 30 -7.561 -5.139 -6.503 1.00 0.00 N ATOM 383 CA PRO A 30 -7.834 -5.989 -5.329 1.00 0.00 C ATOM 384 C PRO A 30 -6.578 -6.265 -4.495 1.00 0.00 C ATOM 385 O PRO A 30 -6.614 -6.247 -3.260 1.00 0.00 O ATOM 386 CB PRO A 30 -8.350 -7.301 -5.936 1.00 0.00 C ATOM 387 CG PRO A 30 -8.840 -6.926 -7.286 1.00 0.00 C ATOM 388 CD PRO A 30 -7.945 -5.818 -7.760 1.00 0.00 C ATOM 0 HA PRO A 30 -8.536 -5.507 -4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.558 -8.048 -5.996 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.148 -7.730 -5.330 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.800 -7.777 -7.966 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.879 -6.598 -7.247 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.075 -6.202 -8.293 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.464 -5.143 -8.441 1.00 0.00 H new ATOM 396 N TYR A 31 -5.472 -6.515 -5.156 1.00 0.00 N ATOM 397 CA TYR A 31 -4.265 -6.830 -4.434 1.00 0.00 C ATOM 398 C TYR A 31 -3.345 -5.606 -4.380 1.00 0.00 C ATOM 399 O TYR A 31 -2.523 -5.469 -3.466 1.00 0.00 O ATOM 400 CB TYR A 31 -3.540 -8.023 -5.099 1.00 0.00 C ATOM 401 CG TYR A 31 -4.420 -9.254 -5.344 1.00 0.00 C ATOM 402 CD1 TYR A 31 -5.111 -9.422 -6.545 1.00 0.00 C ATOM 403 CD2 TYR A 31 -4.553 -10.242 -4.387 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.899 -10.532 -6.771 1.00 0.00 C ATOM 405 CE2 TYR A 31 -5.339 -11.354 -4.604 1.00 0.00 C ATOM 406 CZ TYR A 31 -6.010 -11.493 -5.797 1.00 0.00 C ATOM 407 OH TYR A 31 -6.797 -12.611 -6.016 1.00 0.00 O ATOM 0 H TYR A 31 -5.384 -6.507 -6.172 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.529 -7.110 -3.414 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.127 -7.693 -6.052 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.698 -8.315 -4.471 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.027 -8.668 -7.313 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.029 -10.141 -3.448 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.425 -10.644 -7.708 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.428 -12.113 -3.841 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.766 -13.192 -5.228 1.00 0.00 H new ATOM 417 N TYR A 32 -3.469 -4.715 -5.343 1.00 0.00 N ATOM 418 CA TYR A 32 -2.674 -3.507 -5.320 1.00 0.00 C ATOM 419 C TYR A 32 -3.414 -2.311 -4.694 1.00 0.00 C ATOM 420 O TYR A 32 -4.384 -1.795 -5.265 1.00 0.00 O ATOM 421 CB TYR A 32 -2.111 -3.148 -6.699 1.00 0.00 C ATOM 422 CG TYR A 32 -1.076 -2.049 -6.617 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.322 -0.771 -7.101 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.144 -2.296 -6.007 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.367 0.227 -6.976 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.097 -1.315 -5.884 1.00 0.00 C ATOM 427 CZ TYR A 32 0.844 -0.059 -6.364 1.00 0.00 C ATOM 428 OH TYR A 32 1.795 0.917 -6.226 1.00 0.00 O ATOM 0 H TYR A 32 -4.102 -4.802 -6.138 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.828 -3.732 -4.670 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.665 -4.034 -7.151 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.924 -2.833 -7.352 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.265 -0.552 -7.579 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.350 -3.283 -5.619 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.565 1.220 -7.353 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.042 -1.534 -5.410 1.00 0.00 H new ATOM 0 HH TYR A 32 2.582 0.546 -5.774 1.00 0.00 H new ATOM 438 N SER A 33 -2.923 -1.848 -3.586 1.00 0.00 N ATOM 439 CA SER A 33 -3.453 -0.678 -2.930 1.00 0.00 C ATOM 440 C SER A 33 -2.275 0.257 -2.699 1.00 0.00 C ATOM 441 O SER A 33 -1.195 -0.221 -2.402 1.00 0.00 O ATOM 442 CB SER A 33 -4.091 -1.082 -1.601 1.00 0.00 C ATOM 443 OG SER A 33 -5.088 -2.077 -1.791 1.00 0.00 O ATOM 0 H SER A 33 -2.133 -2.273 -3.100 1.00 0.00 H new ATOM 0 HA SER A 33 -4.221 -0.189 -3.530 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.323 -1.458 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.533 -0.206 -1.126 1.00 0.00 H new ATOM 0 HG SER A 33 -5.247 -2.546 -0.945 1.00 0.00 H new ATOM 449 N GLN A 34 -2.459 1.545 -2.841 1.00 0.00 N ATOM 450 CA GLN A 34 -1.347 2.488 -2.731 1.00 0.00 C ATOM 451 C GLN A 34 -1.726 3.714 -1.897 1.00 0.00 C ATOM 452 O GLN A 34 -2.833 4.216 -2.009 1.00 0.00 O ATOM 453 CB GLN A 34 -0.896 2.900 -4.144 1.00 0.00 C ATOM 454 CG GLN A 34 0.120 4.022 -4.184 1.00 0.00 C ATOM 455 CD GLN A 34 0.602 4.333 -5.584 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.007 5.129 -6.296 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.712 3.771 -5.958 1.00 0.00 N ATOM 0 H GLN A 34 -3.363 1.976 -3.033 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.522 1.999 -2.214 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.474 2.028 -4.644 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.773 3.202 -4.716 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.321 4.919 -3.750 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.974 3.753 -3.563 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.183 3.111 -5.339 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.112 3.990 -6.870 1.00 0.00 H new ATOM 466 N CYS A 35 -0.821 4.162 -1.036 1.00 0.00 N ATOM 467 CA CYS A 35 -1.065 5.370 -0.255 1.00 0.00 C ATOM 468 C CYS A 35 -0.874 6.591 -1.120 1.00 0.00 C ATOM 469 O CYS A 35 0.235 6.849 -1.621 1.00 0.00 O ATOM 470 CB CYS A 35 -0.143 5.484 0.955 1.00 0.00 C ATOM 471 SG CYS A 35 -0.173 4.062 2.062 1.00 0.00 S ATOM 0 H CYS A 35 0.079 3.714 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.092 5.306 0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.878 5.632 0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.418 6.374 1.521 1.00 0.00 H new ATOM 476 N LEU A 36 -1.924 7.314 -1.302 1.00 0.00 N ATOM 477 CA LEU A 36 -1.934 8.514 -2.064 1.00 0.00 C ATOM 478 C LEU A 36 -2.436 9.620 -1.195 1.00 0.00 C ATOM 479 O LEU A 36 -3.609 9.566 -0.766 1.00 0.00 O ATOM 480 CB LEU A 36 -2.777 8.352 -3.323 1.00 0.00 C ATOM 481 CG LEU A 36 -2.208 7.383 -4.364 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.196 7.161 -5.483 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.894 7.921 -4.920 1.00 0.00 C ATOM 484 OXT LEU A 36 -1.656 10.525 -0.896 1.00 0.00 O ATOM 0 H LEU A 36 -2.835 7.076 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.925 8.754 -2.398 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.771 8.009 -3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.900 9.330 -3.788 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.020 6.426 -3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.772 6.470 -6.211 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.117 6.741 -5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.414 8.112 -5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.499 7.224 -5.659 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.067 8.889 -5.390 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.175 8.035 -4.109 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C2 BGC A 101 7.304 3.235 0.579 1.00 0.00 C HETATM 498 C3 BGC A 101 7.199 1.743 0.774 1.00 0.00 C HETATM 499 C4 BGC A 101 8.089 1.353 1.934 1.00 0.00 C HETATM 500 C5 BGC A 101 7.629 2.100 3.199 1.00 0.00 C HETATM 501 C6 BGC A 101 8.557 1.894 4.372 1.00 0.00 C HETATM 502 C1 BGC A 101 6.786 3.939 1.825 1.00 0.00 C HETATM 503 O2 BGC A 101 6.588 3.650 -0.564 1.00 0.00 O HETATM 504 O3 BGC A 101 7.596 1.073 -0.407 1.00 0.00 O HETATM 505 O4 BGC A 101 8.031 -0.053 2.120 1.00 0.00 O HETATM 506 O5 BGC A 101 7.594 3.540 2.949 1.00 0.00 O HETATM 507 O6 BGC A 101 8.171 2.716 5.478 1.00 0.00 O HETATM 0 H6C2 BGC A 101 8.545 0.846 4.671 1.00 0.00 H new HETATM 0 H6C1 BGC A 101 9.580 2.130 4.078 1.00 0.00 H new HETATM 0 HD BGC A 101 7.922 -0.494 1.251 1.00 0.00 H new HETATM 0 HC BGC A 101 7.403 1.638 -1.184 1.00 0.00 H new HETATM 0 HB BGC A 101 6.204 4.537 -0.405 1.00 0.00 H new HETATM 0 H6 BGC A 101 7.707 3.513 5.147 1.00 0.00 H new HETATM 0 H5 BGC A 101 6.644 1.698 3.438 1.00 0.00 H new HETATM 0 H4 BGC A 101 9.123 1.629 1.727 1.00 0.00 H new HETATM 0 H3 BGC A 101 6.169 1.460 0.991 1.00 0.00 H new HETATM 0 H2 BGC A 101 8.350 3.500 0.422 1.00 0.00 H new