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= 0.0643 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.44! C(o=-1.4!,f=-3.9!) USER MOD Set 2.1: A 24 THR OG1 : rot -7:sc= 1.65 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.961 K(o=2.6,f=1.6) USER MOD Set 3.1: A 2 GLN : amide:sc= -9.86! C(o=-9.9!,f=-19!) USER MOD Set 3.2: A 13 TYR OH : rot 90:sc=-0.00414 USER MOD Single : A 1 THR N :NH3+ 154:sc= 0.402 (180deg=0.0484) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -1.53! C(o=-2.2!,f=-1.5!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.561 K(o=-0.56,f=-1.5) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00531 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -19:sc= 0.373 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0376 F(o=-3.4!,f=-0.038) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 136:sc= 0.126 USER MOD Single : A 101 BGC O2 : rot -22:sc= 0.0476 USER MOD Single : A 101 BGC O3 : rot 148:sc= 0.0535 USER MOD Single : A 101 BGC O4 : rot 170:sc= 0.0076 USER MOD Single : A 101 BGC O6 : rot 76:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.014 2.269 9.432 1.00 0.00 N ATOM 2 CA THR A 1 3.425 3.284 8.600 1.00 0.00 C ATOM 3 C THR A 1 3.900 3.092 7.155 1.00 0.00 C ATOM 4 O THR A 1 5.068 2.760 6.917 1.00 0.00 O ATOM 5 CB THR A 1 3.847 4.659 9.125 1.00 0.00 C ATOM 6 OG1 THR A 1 3.867 4.601 10.561 1.00 0.00 O ATOM 7 CG2 THR A 1 2.837 5.707 8.699 1.00 0.00 C ATOM 0 H1 THR A 1 4.077 2.615 10.411 1.00 0.00 H new ATOM 0 H2 THR A 1 3.424 1.413 9.405 1.00 0.00 H new ATOM 0 H3 THR A 1 4.967 2.044 9.083 1.00 0.00 H new ATOM 0 HA THR A 1 2.338 3.211 8.623 1.00 0.00 H new ATOM 0 HB THR A 1 4.828 4.921 8.728 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.137 5.472 10.920 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.144 6.683 9.076 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.783 5.739 7.611 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.857 5.454 9.103 1.00 0.00 H new ATOM 17 N GLN A 2 3.007 3.256 6.209 1.00 0.00 N ATOM 18 CA GLN A 2 3.333 3.096 4.816 1.00 0.00 C ATOM 19 C GLN A 2 3.559 4.460 4.172 1.00 0.00 C ATOM 20 O GLN A 2 2.750 5.383 4.357 1.00 0.00 O ATOM 21 CB GLN A 2 2.216 2.349 4.091 1.00 0.00 C ATOM 22 CG GLN A 2 2.572 1.940 2.675 1.00 0.00 C ATOM 23 CD GLN A 2 3.789 1.046 2.641 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.906 1.518 2.529 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.585 -0.226 2.759 1.00 0.00 N ATOM 0 H GLN A 2 2.034 3.504 6.385 1.00 0.00 H new ATOM 0 HA GLN A 2 4.250 2.512 4.736 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.957 1.458 4.662 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.327 2.980 4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.727 1.421 2.223 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.758 2.831 2.075 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.634 -0.584 2.851 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.375 -0.871 2.760 1.00 0.00 H new ATOM 34 N SER A 3 4.669 4.593 3.475 1.00 0.00 N ATOM 35 CA SER A 3 5.018 5.807 2.774 1.00 0.00 C ATOM 36 C SER A 3 4.119 6.072 1.561 1.00 0.00 C ATOM 37 O SER A 3 3.354 5.194 1.109 1.00 0.00 O ATOM 38 CB SER A 3 6.510 5.813 2.355 1.00 0.00 C ATOM 39 OG SER A 3 6.908 4.779 1.364 1.00 0.00 O ATOM 0 H SER A 3 5.361 3.850 3.380 1.00 0.00 H new ATOM 0 HA SER A 3 4.853 6.620 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.748 6.794 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.120 5.686 3.250 1.00 0.00 H new ATOM 44 N HIS A 4 4.214 7.287 1.042 1.00 0.00 N ATOM 45 CA HIS A 4 3.449 7.715 -0.102 1.00 0.00 C ATOM 46 C HIS A 4 3.867 6.870 -1.309 1.00 0.00 C ATOM 47 O HIS A 4 5.056 6.649 -1.529 1.00 0.00 O ATOM 48 CB HIS A 4 3.724 9.209 -0.359 1.00 0.00 C ATOM 49 CG HIS A 4 2.693 9.930 -1.194 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.479 9.548 -1.626 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.833 11.235 -1.594 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.906 10.613 -2.262 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.753 11.625 -2.231 1.00 0.00 N flip ATOM 0 H HIS A 4 4.834 8.006 1.414 1.00 0.00 H new ATOM 0 HA HIS A 4 2.381 7.583 0.073 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.805 9.715 0.603 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.692 9.302 -0.850 1.00 0.00 H new ATOM 0 HD1 HIS A 4 1.060 8.627 -1.501 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.702 11.850 -1.412 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.075 10.625 -2.714 1.00 0.00 H new ATOM 62 N TYR A 5 2.874 6.364 -2.036 1.00 0.00 N ATOM 63 CA TYR A 5 3.052 5.517 -3.228 1.00 0.00 C ATOM 64 C TYR A 5 3.423 4.089 -2.883 1.00 0.00 C ATOM 65 O TYR A 5 3.696 3.278 -3.769 1.00 0.00 O ATOM 66 CB TYR A 5 3.993 6.119 -4.286 1.00 0.00 C ATOM 67 CG TYR A 5 3.495 7.433 -4.809 1.00 0.00 C ATOM 68 CD1 TYR A 5 4.108 8.624 -4.468 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.376 7.479 -5.616 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.615 9.826 -4.917 1.00 0.00 C ATOM 71 CE2 TYR A 5 1.882 8.675 -6.076 1.00 0.00 C ATOM 72 CZ TYR A 5 2.502 9.844 -5.723 1.00 0.00 C ATOM 73 OH TYR A 5 1.994 11.041 -6.158 1.00 0.00 O ATOM 0 H TYR A 5 1.893 6.532 -1.812 1.00 0.00 H new ATOM 0 HA TYR A 5 2.068 5.485 -3.695 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.984 6.255 -3.852 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.101 5.418 -5.114 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.987 8.610 -3.840 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.881 6.559 -5.890 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.099 10.750 -4.638 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.010 8.694 -6.712 1.00 0.00 H new ATOM 0 HH TYR A 5 1.207 10.878 -6.719 1.00 0.00 H new ATOM 83 N GLY A 6 3.386 3.775 -1.614 1.00 0.00 N ATOM 84 CA GLY A 6 3.626 2.433 -1.201 1.00 0.00 C ATOM 85 C GLY A 6 2.329 1.672 -1.115 1.00 0.00 C ATOM 86 O GLY A 6 1.260 2.286 -0.923 1.00 0.00 O ATOM 0 H GLY A 6 3.192 4.432 -0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.297 1.943 -1.906 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.124 2.427 -0.231 1.00 0.00 H new ATOM 90 N GLN A 7 2.393 0.364 -1.301 1.00 0.00 N ATOM 91 CA GLN A 7 1.223 -0.475 -1.159 1.00 0.00 C ATOM 92 C GLN A 7 0.830 -0.534 0.286 1.00 0.00 C ATOM 93 O GLN A 7 1.551 -1.085 1.098 1.00 0.00 O ATOM 94 CB GLN A 7 1.461 -1.897 -1.665 1.00 0.00 C ATOM 95 CG GLN A 7 0.238 -2.826 -1.501 1.00 0.00 C ATOM 96 CD GLN A 7 0.566 -4.265 -1.873 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.703 -4.697 -1.758 1.00 0.00 O ATOM 98 NE2 GLN A 7 -0.421 -5.027 -2.273 1.00 0.00 N ATOM 0 H GLN A 7 3.246 -0.137 -1.551 1.00 0.00 H new ATOM 0 HA GLN A 7 0.430 -0.034 -1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.737 -1.857 -2.719 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.307 -2.327 -1.130 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.111 -2.788 -0.469 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.578 -2.466 -2.127 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.361 -4.640 -2.360 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.250 -6.007 -2.497 1.00 0.00 H new ATOM 107 N CYS A 8 -0.280 0.037 0.589 1.00 0.00 N ATOM 108 CA CYS A 8 -0.781 0.068 1.934 1.00 0.00 C ATOM 109 C CYS A 8 -1.324 -1.274 2.366 1.00 0.00 C ATOM 110 O CYS A 8 -0.848 -1.860 3.304 1.00 0.00 O ATOM 111 CB CYS A 8 -1.849 1.141 2.050 1.00 0.00 C ATOM 112 SG CYS A 8 -3.030 1.149 0.651 1.00 0.00 S ATOM 0 H CYS A 8 -0.880 0.504 -0.091 1.00 0.00 H new ATOM 0 HA CYS A 8 0.048 0.304 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.400 0.996 2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.367 2.117 2.114 1.00 0.00 H new ATOM 117 N GLY A 9 -2.245 -1.801 1.621 1.00 0.00 N ATOM 118 CA GLY A 9 -2.936 -2.954 2.088 1.00 0.00 C ATOM 119 C GLY A 9 -3.548 -3.717 0.989 1.00 0.00 C ATOM 120 O GLY A 9 -4.642 -3.402 0.537 1.00 0.00 O ATOM 0 H GLY A 9 -2.530 -1.457 0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.243 -3.596 2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.710 -2.651 2.793 1.00 0.00 H new ATOM 124 N GLY A 10 -2.834 -4.682 0.532 1.00 0.00 N ATOM 125 CA GLY A 10 -3.328 -5.534 -0.486 1.00 0.00 C ATOM 126 C GLY A 10 -3.865 -6.784 0.114 1.00 0.00 C ATOM 127 O GLY A 10 -3.478 -7.148 1.242 1.00 0.00 O ATOM 0 H GLY A 10 -1.891 -4.903 0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.111 -5.026 -1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.531 -5.772 -1.191 1.00 0.00 H new ATOM 131 N ILE A 11 -4.766 -7.423 -0.570 1.00 0.00 N ATOM 132 CA ILE A 11 -5.279 -8.692 -0.120 1.00 0.00 C ATOM 133 C ILE A 11 -4.147 -9.722 -0.172 1.00 0.00 C ATOM 134 O ILE A 11 -3.693 -10.118 -1.254 1.00 0.00 O ATOM 135 CB ILE A 11 -6.464 -9.165 -0.991 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.625 -8.162 -0.909 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.917 -10.551 -0.563 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.802 -8.496 -1.804 1.00 0.00 C ATOM 0 H ILE A 11 -5.166 -7.088 -1.447 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.647 -8.582 0.900 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.133 -9.219 -2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.972 -8.109 0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.253 -7.172 -1.172 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.752 -10.869 -1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.092 -11.254 -0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.232 -10.525 0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.576 -7.738 -1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.474 -8.519 -2.843 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.203 -9.471 -1.528 1.00 0.00 H new ATOM 150 N GLY A 12 -3.684 -10.132 0.980 1.00 0.00 N ATOM 151 CA GLY A 12 -2.574 -11.040 1.042 1.00 0.00 C ATOM 152 C GLY A 12 -1.282 -10.324 1.372 1.00 0.00 C ATOM 153 O GLY A 12 -0.213 -10.930 1.397 1.00 0.00 O ATOM 0 H GLY A 12 -4.059 -9.851 1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.770 -11.803 1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.471 -11.554 0.087 1.00 0.00 H new ATOM 157 N TYR A 13 -1.380 -9.035 1.606 1.00 0.00 N ATOM 158 CA TYR A 13 -0.248 -8.214 1.977 1.00 0.00 C ATOM 159 C TYR A 13 -0.384 -7.865 3.457 1.00 0.00 C ATOM 160 O TYR A 13 -1.420 -7.352 3.879 1.00 0.00 O ATOM 161 CB TYR A 13 -0.220 -6.932 1.110 1.00 0.00 C ATOM 162 CG TYR A 13 0.892 -5.954 1.438 1.00 0.00 C ATOM 163 CD1 TYR A 13 2.184 -6.154 0.974 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.640 -4.823 2.206 1.00 0.00 C ATOM 165 CE1 TYR A 13 3.194 -5.257 1.270 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.643 -3.926 2.505 1.00 0.00 C ATOM 167 CZ TYR A 13 2.918 -4.146 2.036 1.00 0.00 C ATOM 168 OH TYR A 13 3.922 -3.258 2.340 1.00 0.00 O ATOM 0 H TYR A 13 -2.258 -8.520 1.543 1.00 0.00 H new ATOM 0 HA TYR A 13 0.686 -8.750 1.810 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.129 -7.223 0.063 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.176 -6.419 1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.404 -7.023 0.372 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.359 -4.644 2.575 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.195 -5.427 0.902 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.429 -3.054 3.105 1.00 0.00 H new ATOM 0 HH TYR A 13 3.969 -2.567 1.646 1.00 0.00 H new ATOM 178 N SER A 14 0.637 -8.146 4.230 1.00 0.00 N ATOM 179 CA SER A 14 0.590 -7.896 5.659 1.00 0.00 C ATOM 180 C SER A 14 1.684 -6.923 6.099 1.00 0.00 C ATOM 181 O SER A 14 2.082 -6.890 7.271 1.00 0.00 O ATOM 182 CB SER A 14 0.666 -9.223 6.416 1.00 0.00 C ATOM 183 OG SER A 14 1.744 -10.019 5.943 1.00 0.00 O ATOM 0 H SER A 14 1.513 -8.548 3.898 1.00 0.00 H new ATOM 0 HA SER A 14 -0.359 -7.416 5.899 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.791 -9.031 7.482 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.271 -9.767 6.298 1.00 0.00 H new ATOM 0 HG SER A 14 1.773 -10.861 6.443 1.00 0.00 H new ATOM 189 N GLY A 15 2.151 -6.118 5.164 1.00 0.00 N ATOM 190 CA GLY A 15 3.124 -5.087 5.477 1.00 0.00 C ATOM 191 C GLY A 15 2.459 -3.893 6.175 1.00 0.00 C ATOM 192 O GLY A 15 1.329 -4.025 6.665 1.00 0.00 O ATOM 0 H GLY A 15 1.874 -6.157 4.183 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.902 -5.500 6.119 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.611 -4.752 4.561 1.00 0.00 H new ATOM 196 N PRO A 16 3.122 -2.736 6.266 1.00 0.00 N ATOM 197 CA PRO A 16 2.535 -1.548 6.890 1.00 0.00 C ATOM 198 C PRO A 16 1.303 -1.063 6.121 1.00 0.00 C ATOM 199 O PRO A 16 1.414 -0.565 5.002 1.00 0.00 O ATOM 200 CB PRO A 16 3.656 -0.502 6.845 1.00 0.00 C ATOM 201 CG PRO A 16 4.626 -0.997 5.824 1.00 0.00 C ATOM 202 CD PRO A 16 4.489 -2.491 5.777 1.00 0.00 C ATOM 0 HA PRO A 16 2.189 -1.747 7.904 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.266 0.479 6.572 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.133 -0.396 7.820 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.416 -0.560 4.848 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.644 -0.711 6.089 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.626 -2.873 4.765 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.232 -2.981 6.406 1.00 0.00 H new ATOM 210 N THR A 17 0.143 -1.246 6.711 1.00 0.00 N ATOM 211 CA THR A 17 -1.097 -0.917 6.055 1.00 0.00 C ATOM 212 C THR A 17 -1.519 0.522 6.286 1.00 0.00 C ATOM 213 O THR A 17 -2.165 1.135 5.432 1.00 0.00 O ATOM 214 CB THR A 17 -2.216 -1.877 6.497 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.291 -1.912 7.938 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.975 -3.281 5.968 1.00 0.00 C ATOM 0 H THR A 17 0.035 -1.624 7.652 1.00 0.00 H new ATOM 0 HA THR A 17 -0.924 -1.032 4.985 1.00 0.00 H new ATOM 0 HB THR A 17 -3.157 -1.511 6.087 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.006 -2.523 8.214 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.781 -3.937 6.296 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.946 -3.259 4.879 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.025 -3.655 6.349 1.00 0.00 H new ATOM 224 N VAL A 18 -1.143 1.066 7.419 1.00 0.00 N ATOM 225 CA VAL A 18 -1.530 2.406 7.777 1.00 0.00 C ATOM 226 C VAL A 18 -0.625 3.400 7.084 1.00 0.00 C ATOM 227 O VAL A 18 0.579 3.435 7.333 1.00 0.00 O ATOM 228 CB VAL A 18 -1.486 2.621 9.311 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.830 4.057 9.684 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.417 1.649 10.019 1.00 0.00 C ATOM 0 H VAL A 18 -0.564 0.594 8.113 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.559 2.561 7.452 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.465 2.427 9.640 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.789 4.171 10.767 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.113 4.735 9.220 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.834 4.294 9.332 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.370 1.818 11.095 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.438 1.805 9.672 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.111 0.626 9.799 1.00 0.00 H new ATOM 240 N CYS A 19 -1.194 4.174 6.204 1.00 0.00 N ATOM 241 CA CYS A 19 -0.452 5.160 5.451 1.00 0.00 C ATOM 242 C CYS A 19 -0.061 6.330 6.334 1.00 0.00 C ATOM 243 O CYS A 19 -0.700 6.586 7.373 1.00 0.00 O ATOM 244 CB CYS A 19 -1.284 5.659 4.282 1.00 0.00 C ATOM 245 SG CYS A 19 -1.859 4.340 3.181 1.00 0.00 S ATOM 0 H CYS A 19 -2.189 4.143 5.984 1.00 0.00 H new ATOM 0 HA CYS A 19 0.455 4.688 5.074 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.148 6.201 4.667 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.693 6.370 3.705 1.00 0.00 H new ATOM 250 N ALA A 20 1.006 7.009 5.945 1.00 0.00 N ATOM 251 CA ALA A 20 1.478 8.187 6.640 1.00 0.00 C ATOM 252 C ALA A 20 0.380 9.239 6.678 1.00 0.00 C ATOM 253 O ALA A 20 -0.378 9.377 5.710 1.00 0.00 O ATOM 254 CB ALA A 20 2.717 8.733 5.952 1.00 0.00 C ATOM 0 H ALA A 20 1.569 6.754 5.134 1.00 0.00 H new ATOM 0 HA ALA A 20 1.740 7.920 7.664 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.066 9.620 6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.500 7.975 5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.475 8.997 4.922 1.00 0.00 H new ATOM 260 N SER A 21 0.283 9.951 7.782 1.00 0.00 N ATOM 261 CA SER A 21 -0.742 10.953 7.989 1.00 0.00 C ATOM 262 C SER A 21 -0.713 11.994 6.860 1.00 0.00 C ATOM 263 O SER A 21 0.256 12.755 6.712 1.00 0.00 O ATOM 264 CB SER A 21 -0.509 11.603 9.346 1.00 0.00 C ATOM 265 OG SER A 21 -0.387 10.596 10.350 1.00 0.00 O ATOM 0 H SER A 21 0.922 9.849 8.571 1.00 0.00 H new ATOM 0 HA SER A 21 -1.729 10.490 7.974 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.394 12.212 9.317 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.336 12.271 9.586 1.00 0.00 H new ATOM 0 HG SER A 21 -0.235 11.019 11.221 1.00 0.00 H new ATOM 271 N GLY A 22 -1.745 11.986 6.050 1.00 0.00 N ATOM 272 CA GLY A 22 -1.809 12.867 4.917 1.00 0.00 C ATOM 273 C GLY A 22 -1.931 12.084 3.633 1.00 0.00 C ATOM 274 O GLY A 22 -2.249 12.634 2.575 1.00 0.00 O ATOM 0 H GLY A 22 -2.554 11.374 6.159 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.662 13.538 5.021 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.915 13.490 4.884 1.00 0.00 H new ATOM 278 N THR A 23 -1.660 10.803 3.707 1.00 0.00 N ATOM 279 CA THR A 23 -1.799 9.948 2.562 1.00 0.00 C ATOM 280 C THR A 23 -2.876 8.922 2.845 1.00 0.00 C ATOM 281 O THR A 23 -3.015 8.469 3.980 1.00 0.00 O ATOM 282 CB THR A 23 -0.461 9.261 2.166 1.00 0.00 C ATOM 283 OG1 THR A 23 0.047 8.462 3.237 1.00 0.00 O ATOM 284 CG2 THR A 23 0.581 10.298 1.792 1.00 0.00 C ATOM 0 H THR A 23 -1.341 10.332 4.554 1.00 0.00 H new ATOM 0 HA THR A 23 -2.087 10.561 1.708 1.00 0.00 H new ATOM 0 HB THR A 23 -0.667 8.620 1.309 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.371 8.739 4.079 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.510 9.798 1.518 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.222 10.886 0.947 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.760 10.956 2.642 1.00 0.00 H new ATOM 292 N THR A 24 -3.631 8.577 1.856 1.00 0.00 N ATOM 293 CA THR A 24 -4.750 7.694 2.032 1.00 0.00 C ATOM 294 C THR A 24 -4.562 6.400 1.254 1.00 0.00 C ATOM 295 O THR A 24 -4.060 6.420 0.139 1.00 0.00 O ATOM 296 CB THR A 24 -6.045 8.401 1.582 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.865 8.963 0.252 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.438 9.505 2.555 1.00 0.00 C ATOM 0 H THR A 24 -3.494 8.897 0.897 1.00 0.00 H new ATOM 0 HA THR A 24 -4.822 7.440 3.089 1.00 0.00 H new ATOM 0 HB THR A 24 -6.845 7.661 1.563 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.929 8.864 -0.021 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.354 9.984 2.211 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.602 9.077 3.544 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.639 10.245 2.608 1.00 0.00 H new ATOM 306 N CYS A 25 -4.942 5.294 1.844 1.00 0.00 N ATOM 307 CA CYS A 25 -4.839 4.001 1.194 1.00 0.00 C ATOM 308 C CYS A 25 -5.910 3.884 0.114 1.00 0.00 C ATOM 309 O CYS A 25 -7.099 3.764 0.408 1.00 0.00 O ATOM 310 CB CYS A 25 -4.976 2.861 2.223 1.00 0.00 C ATOM 311 SG CYS A 25 -4.857 1.177 1.526 1.00 0.00 S ATOM 0 H CYS A 25 -5.331 5.259 2.786 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.857 3.915 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.202 2.980 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.936 2.962 2.729 1.00 0.00 H new ATOM 316 N GLN A 26 -5.501 3.995 -1.116 1.00 0.00 N ATOM 317 CA GLN A 26 -6.400 3.913 -2.221 1.00 0.00 C ATOM 318 C GLN A 26 -6.260 2.571 -2.888 1.00 0.00 C ATOM 319 O GLN A 26 -5.189 2.232 -3.407 1.00 0.00 O ATOM 320 CB GLN A 26 -6.104 5.026 -3.222 1.00 0.00 C ATOM 321 CG GLN A 26 -6.228 6.425 -2.637 1.00 0.00 C ATOM 322 CD GLN A 26 -7.626 6.746 -2.165 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.619 6.265 -2.712 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.720 7.539 -1.149 1.00 0.00 N ATOM 0 H GLN A 26 -4.527 4.146 -1.378 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.422 4.030 -1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.095 4.893 -3.611 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.786 4.933 -4.067 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.536 6.526 -1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.928 7.155 -3.389 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.877 7.920 -0.720 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.637 7.784 -0.776 1.00 0.00 H new ATOM 333 N VAL A 27 -7.302 1.796 -2.842 1.00 0.00 N ATOM 334 CA VAL A 27 -7.334 0.519 -3.505 1.00 0.00 C ATOM 335 C VAL A 27 -7.433 0.768 -5.007 1.00 0.00 C ATOM 336 O VAL A 27 -8.485 1.179 -5.515 1.00 0.00 O ATOM 337 CB VAL A 27 -8.532 -0.340 -3.023 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.528 -1.701 -3.696 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.510 -0.498 -1.509 1.00 0.00 C ATOM 0 H VAL A 27 -8.160 2.029 -2.342 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.426 -0.035 -3.268 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.449 0.178 -3.302 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.378 -2.285 -3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.601 -1.573 -4.776 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.603 -2.224 -3.454 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.359 -1.104 -1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.584 -0.987 -1.208 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.571 0.484 -1.040 1.00 0.00 H new ATOM 349 N LEU A 28 -6.334 0.581 -5.699 1.00 0.00 N ATOM 350 CA LEU A 28 -6.267 0.882 -7.118 1.00 0.00 C ATOM 351 C LEU A 28 -6.688 -0.322 -7.915 1.00 0.00 C ATOM 352 O LEU A 28 -7.423 -0.217 -8.893 1.00 0.00 O ATOM 353 CB LEU A 28 -4.836 1.256 -7.526 1.00 0.00 C ATOM 354 CG LEU A 28 -4.160 2.381 -6.748 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.803 2.677 -7.342 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.005 3.622 -6.751 1.00 0.00 C ATOM 0 H LEU A 28 -5.466 0.220 -5.303 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.933 1.721 -7.317 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.216 0.364 -7.438 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.847 1.533 -8.580 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.037 2.056 -5.715 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.328 3.481 -6.781 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.181 1.783 -7.292 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.920 2.981 -8.382 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.500 4.408 -6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.162 3.953 -7.778 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.968 3.407 -6.288 1.00 0.00 H new ATOM 368 N ASN A 29 -6.185 -1.454 -7.503 1.00 0.00 N ATOM 369 CA ASN A 29 -6.443 -2.727 -8.147 1.00 0.00 C ATOM 370 C ASN A 29 -7.037 -3.611 -7.064 1.00 0.00 C ATOM 371 O ASN A 29 -6.907 -3.267 -5.898 1.00 0.00 O ATOM 372 CB ASN A 29 -5.129 -3.401 -8.658 1.00 0.00 C ATOM 373 CG ASN A 29 -4.286 -2.646 -9.707 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.252 -1.352 -9.659 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -3.634 -3.265 -10.535 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.570 -1.526 -6.693 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.095 -2.587 -9.009 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.493 -3.591 -7.793 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.393 -4.371 -9.078 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.674 -4.284 -10.557 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.050 -2.763 -11.204 1.00 0.00 H new ATOM 382 N PRO A 30 -7.673 -4.754 -7.398 1.00 0.00 N ATOM 383 CA PRO A 30 -8.270 -5.655 -6.387 1.00 0.00 C ATOM 384 C PRO A 30 -7.267 -6.140 -5.323 1.00 0.00 C ATOM 385 O PRO A 30 -7.656 -6.463 -4.206 1.00 0.00 O ATOM 386 CB PRO A 30 -8.783 -6.834 -7.221 1.00 0.00 C ATOM 387 CG PRO A 30 -9.020 -6.250 -8.568 1.00 0.00 C ATOM 388 CD PRO A 30 -7.921 -5.250 -8.768 1.00 0.00 C ATOM 0 HA PRO A 30 -9.042 -5.145 -5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.053 -7.642 -7.260 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.698 -7.251 -6.801 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.996 -7.020 -9.340 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.999 -5.774 -8.623 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.031 -5.709 -9.199 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.223 -4.447 -9.440 1.00 0.00 H new ATOM 396 N TYR A 31 -5.994 -6.226 -5.686 1.00 0.00 N ATOM 397 CA TYR A 31 -4.959 -6.636 -4.739 1.00 0.00 C ATOM 398 C TYR A 31 -3.942 -5.515 -4.493 1.00 0.00 C ATOM 399 O TYR A 31 -3.230 -5.519 -3.485 1.00 0.00 O ATOM 400 CB TYR A 31 -4.252 -7.906 -5.226 1.00 0.00 C ATOM 401 CG TYR A 31 -5.174 -9.101 -5.346 1.00 0.00 C ATOM 402 CD1 TYR A 31 -5.342 -9.974 -4.288 1.00 0.00 C ATOM 403 CD2 TYR A 31 -5.889 -9.339 -6.510 1.00 0.00 C ATOM 404 CE1 TYR A 31 -6.198 -11.050 -4.380 1.00 0.00 C ATOM 405 CE2 TYR A 31 -6.743 -10.413 -6.615 1.00 0.00 C ATOM 406 CZ TYR A 31 -6.895 -11.265 -5.547 1.00 0.00 C ATOM 407 OH TYR A 31 -7.763 -12.330 -5.640 1.00 0.00 O ATOM 0 H TYR A 31 -5.652 -6.019 -6.624 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.450 -6.852 -3.790 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.796 -7.709 -6.197 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.443 -8.149 -4.537 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.793 -9.810 -3.373 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.774 -8.669 -7.349 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.321 -11.720 -3.542 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.290 -10.585 -7.530 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.176 -12.339 -6.529 1.00 0.00 H new ATOM 417 N TYR A 32 -3.811 -4.601 -5.433 1.00 0.00 N ATOM 418 CA TYR A 32 -2.898 -3.487 -5.248 1.00 0.00 C ATOM 419 C TYR A 32 -3.602 -2.249 -4.688 1.00 0.00 C ATOM 420 O TYR A 32 -4.510 -1.698 -5.307 1.00 0.00 O ATOM 421 CB TYR A 32 -2.116 -3.132 -6.520 1.00 0.00 C ATOM 422 CG TYR A 32 -1.055 -2.077 -6.258 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.228 -0.748 -6.640 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.104 -2.415 -5.584 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.264 0.204 -6.348 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.066 -1.477 -5.299 1.00 0.00 C ATOM 427 CZ TYR A 32 0.883 -0.173 -5.677 1.00 0.00 C ATOM 428 OH TYR A 32 1.843 0.759 -5.364 1.00 0.00 O ATOM 0 H TYR A 32 -4.315 -4.604 -6.320 1.00 0.00 H new ATOM 0 HA TYR A 32 -2.173 -3.829 -4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.644 -4.030 -6.918 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.807 -2.770 -7.282 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.123 -0.457 -7.169 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.256 -3.439 -5.275 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.409 1.233 -6.643 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.966 -1.767 -4.777 1.00 0.00 H new ATOM 0 HH TYR A 32 2.582 0.322 -4.892 1.00 0.00 H new ATOM 438 N SER A 33 -3.181 -1.812 -3.545 1.00 0.00 N ATOM 439 CA SER A 33 -3.688 -0.606 -2.945 1.00 0.00 C ATOM 440 C SER A 33 -2.483 0.281 -2.636 1.00 0.00 C ATOM 441 O SER A 33 -1.470 -0.230 -2.207 1.00 0.00 O ATOM 442 CB SER A 33 -4.462 -0.965 -1.686 1.00 0.00 C ATOM 443 OG SER A 33 -5.442 -1.955 -1.982 1.00 0.00 O ATOM 0 H SER A 33 -2.467 -2.283 -2.990 1.00 0.00 H new ATOM 0 HA SER A 33 -4.370 -0.073 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.778 -1.335 -0.922 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.943 -0.076 -1.279 1.00 0.00 H new ATOM 0 HG SER A 33 -5.435 -2.642 -1.283 1.00 0.00 H new ATOM 449 N GLN A 34 -2.586 1.563 -2.872 1.00 0.00 N ATOM 450 CA GLN A 34 -1.453 2.472 -2.733 1.00 0.00 C ATOM 451 C GLN A 34 -1.820 3.698 -1.902 1.00 0.00 C ATOM 452 O GLN A 34 -2.933 4.201 -1.999 1.00 0.00 O ATOM 453 CB GLN A 34 -0.981 2.881 -4.138 1.00 0.00 C ATOM 454 CG GLN A 34 0.042 3.999 -4.189 1.00 0.00 C ATOM 455 CD GLN A 34 0.568 4.252 -5.589 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.008 5.031 -6.344 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.667 3.645 -5.922 1.00 0.00 N ATOM 0 H GLN A 34 -3.451 2.016 -3.166 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.646 1.964 -2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.558 2.004 -4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.852 3.183 -4.720 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.408 4.914 -3.804 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.876 3.752 -3.532 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.111 3.000 -5.269 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.086 3.814 -6.837 1.00 0.00 H new ATOM 466 N CYS A 35 -0.902 4.148 -1.065 1.00 0.00 N ATOM 467 CA CYS A 35 -1.130 5.346 -0.280 1.00 0.00 C ATOM 468 C CYS A 35 -0.937 6.572 -1.143 1.00 0.00 C ATOM 469 O CYS A 35 0.170 6.835 -1.633 1.00 0.00 O ATOM 470 CB CYS A 35 -0.201 5.426 0.916 1.00 0.00 C ATOM 471 SG CYS A 35 -0.256 3.985 1.998 1.00 0.00 S ATOM 0 H CYS A 35 0.004 3.704 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.155 5.303 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.820 5.559 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.453 6.312 1.498 1.00 0.00 H new ATOM 476 N LEU A 36 -1.991 7.291 -1.335 1.00 0.00 N ATOM 477 CA LEU A 36 -2.007 8.471 -2.134 1.00 0.00 C ATOM 478 C LEU A 36 -2.363 9.652 -1.274 1.00 0.00 C ATOM 479 O LEU A 36 -1.553 10.584 -1.186 1.00 0.00 O ATOM 480 CB LEU A 36 -2.975 8.295 -3.302 1.00 0.00 C ATOM 481 CG LEU A 36 -2.568 7.204 -4.298 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.666 6.925 -5.293 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.307 7.611 -5.029 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.409 9.609 -0.596 1.00 0.00 O ATOM 0 H LEU A 36 -2.898 7.066 -0.926 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.019 8.652 -2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.964 8.060 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.061 9.243 -3.834 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.384 6.291 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.342 6.146 -5.983 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.560 6.593 -4.765 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.891 7.834 -5.851 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.027 6.829 -5.734 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.484 8.541 -5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.501 7.757 -4.310 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C2 BGC A 101 7.478 2.517 0.797 1.00 0.00 C HETATM 498 C3 BGC A 101 7.365 1.091 1.294 1.00 0.00 C HETATM 499 C4 BGC A 101 8.061 0.966 2.644 1.00 0.00 C HETATM 500 C5 BGC A 101 7.404 1.953 3.632 1.00 0.00 C HETATM 501 C6 BGC A 101 8.092 2.018 4.982 1.00 0.00 C HETATM 502 C1 BGC A 101 6.810 3.460 1.810 1.00 0.00 C HETATM 503 O2 BGC A 101 6.867 2.611 -0.473 1.00 0.00 O HETATM 504 O3 BGC A 101 7.923 0.189 0.346 1.00 0.00 O HETATM 505 O4 BGC A 101 7.938 -0.367 3.117 1.00 0.00 O HETATM 506 O5 BGC A 101 7.454 3.301 3.086 1.00 0.00 O HETATM 507 O6 BGC A 101 7.550 3.084 5.780 1.00 0.00 O HETATM 0 H6C2 BGC A 101 7.970 1.069 5.504 1.00 0.00 H new HETATM 0 H6C1 BGC A 101 9.162 2.170 4.843 1.00 0.00 H new HETATM 0 HD BGC A 101 8.516 -0.491 3.898 1.00 0.00 H new HETATM 0 HC BGC A 101 8.311 -0.579 0.815 1.00 0.00 H new HETATM 0 HB BGC A 101 6.835 1.723 -0.887 1.00 0.00 H new HETATM 0 H6 BGC A 101 6.673 2.819 6.127 1.00 0.00 H new HETATM 0 H5 BGC A 101 6.387 1.586 3.771 1.00 0.00 H new HETATM 0 H4 BGC A 101 9.120 1.204 2.548 1.00 0.00 H new HETATM 0 H3 BGC A 101 6.313 0.834 1.418 1.00 0.00 H new HETATM 0 H2 BGC A 101 8.524 2.807 0.699 1.00 0.00 H new