USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 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 34 TYR OH : rot -175:sc= 0.0967 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.0884 K(o=0.19,f=-0.32) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.915 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.871 K(o=1.8,f=-1.3!) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.214 K(o=0.4,f=-0.66) USER MOD Set 3.2: A 15 TYR OH : rot 11:sc= 0.185 USER MOD Single : A 3 THR OG1 : rot 39:sc= 0.259 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.37 USER MOD Single : A 6 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-1) USER MOD Single : A 9 GLN : amide:sc= -0.301 K(o=-0.3,f=-7!) USER MOD Single : A 16 SER OG : rot 71:sc= 0.0855 USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= 0.718 (180deg=0.255) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00831 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 5:sc= 0.59 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.516 K(o=-0.52,f=-1.7) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -117:sc= 0.835 USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -6.966 8.526 -1.982 1.00 0.00 N ATOM 15 CA CYS A 2 -6.656 8.812 -0.587 1.00 0.00 C ATOM 16 C CYS A 2 -5.151 8.648 -0.332 1.00 0.00 C ATOM 17 O CYS A 2 -4.722 7.585 0.102 1.00 0.00 O ATOM 18 CB CYS A 2 -7.533 7.938 0.344 1.00 0.00 C ATOM 19 SG CYS A 2 -7.985 6.206 -0.081 1.00 0.00 S ATOM 0 HA CYS A 2 -6.897 9.850 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.028 7.903 1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.468 8.479 0.493 1.00 0.00 H new ATOM 24 N THR A 3 -4.351 9.702 -0.577 1.00 0.00 N ATOM 25 CA THR A 3 -2.879 9.642 -0.588 1.00 0.00 C ATOM 26 C THR A 3 -2.380 9.005 0.716 1.00 0.00 C ATOM 27 O THR A 3 -2.553 9.563 1.800 1.00 0.00 O ATOM 28 CB THR A 3 -2.263 11.035 -0.815 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.696 11.955 0.169 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.589 11.584 -2.212 1.00 0.00 C ATOM 0 H THR A 3 -4.716 10.634 -0.776 1.00 0.00 H new ATOM 0 HA THR A 3 -2.557 9.019 -1.422 1.00 0.00 H new ATOM 0 HB THR A 3 -1.183 10.914 -0.737 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.736 11.508 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.136 12.568 -2.331 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.193 10.908 -2.970 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.670 11.666 -2.328 1.00 0.00 H new ATOM 38 N GLN A 4 -1.878 7.771 0.588 1.00 0.00 N ATOM 39 CA GLN A 4 -1.919 6.756 1.628 1.00 0.00 C ATOM 40 C GLN A 4 -0.690 6.948 2.523 1.00 0.00 C ATOM 41 O GLN A 4 0.425 6.862 2.010 1.00 0.00 O ATOM 42 CB GLN A 4 -1.936 5.355 0.974 1.00 0.00 C ATOM 43 CG GLN A 4 -2.652 4.318 1.838 1.00 0.00 C ATOM 44 CD GLN A 4 -2.556 2.901 1.261 1.00 0.00 C ATOM 45 OE1 GLN A 4 -1.624 2.560 0.538 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.547 2.069 1.571 1.00 0.00 N ATOM 0 H GLN A 4 -1.422 7.450 -0.266 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.819 6.847 2.237 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.427 5.416 0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.912 5.029 0.793 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.224 4.328 2.840 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.701 4.595 1.937 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.307 2.383 2.174 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.547 1.117 1.205 1.00 0.00 H new ATOM 55 N THR A 5 -0.851 7.216 3.833 1.00 0.00 N ATOM 56 CA THR A 5 0.287 7.430 4.723 1.00 0.00 C ATOM 57 C THR A 5 1.252 6.246 4.730 1.00 0.00 C ATOM 58 O THR A 5 0.964 5.144 4.258 1.00 0.00 O ATOM 59 CB THR A 5 -0.157 7.810 6.152 1.00 0.00 C ATOM 60 OG1 THR A 5 0.925 7.988 7.049 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.157 6.822 6.774 1.00 0.00 C ATOM 0 H THR A 5 -1.760 7.288 4.290 1.00 0.00 H new ATOM 0 HA THR A 5 0.835 8.281 4.319 1.00 0.00 H new ATOM 0 HB THR A 5 -0.660 8.767 6.011 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.580 8.228 7.934 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.422 7.156 7.777 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.055 6.777 6.158 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.704 5.832 6.829 1.00 0.00 H new ATOM 69 N HIS A 6 2.414 6.532 5.312 1.00 0.00 N ATOM 70 CA HIS A 6 3.475 5.566 5.550 1.00 0.00 C ATOM 71 C HIS A 6 2.917 4.441 6.424 1.00 0.00 C ATOM 72 O HIS A 6 2.254 4.710 7.425 1.00 0.00 O ATOM 73 CB HIS A 6 4.701 6.274 6.149 1.00 0.00 C ATOM 74 CG HIS A 6 5.862 5.384 6.556 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.864 5.821 7.411 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.223 4.097 6.226 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.741 4.811 7.558 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.402 3.726 6.862 1.00 0.00 N ATOM 0 H HIS A 6 2.647 7.470 5.639 1.00 0.00 H new ATOM 0 HA HIS A 6 3.821 5.112 4.621 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.065 7.000 5.422 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.377 6.835 7.025 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.663 3.458 5.559 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.626 4.873 8.174 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.892 2.833 6.809 1.00 0.00 H new ATOM 86 N TRP A 7 3.105 3.201 5.953 1.00 0.00 N ATOM 87 CA TRP A 7 2.381 2.005 6.401 1.00 0.00 C ATOM 88 C TRP A 7 0.903 2.153 5.990 1.00 0.00 C ATOM 89 O TRP A 7 0.147 2.873 6.642 1.00 0.00 O ATOM 90 CB TRP A 7 2.554 1.698 7.906 1.00 0.00 C ATOM 91 CG TRP A 7 3.937 1.397 8.426 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.531 0.182 8.497 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.860 2.309 9.085 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.743 0.277 9.155 1.00 0.00 N ATOM 95 CE2 TRP A 7 6.005 1.579 9.528 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.821 3.685 9.384 1.00 0.00 C ATOM 97 CZ2 TRP A 7 7.069 2.198 10.214 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.855 4.313 10.111 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.986 3.572 10.516 1.00 0.00 C ATOM 0 H TRP A 7 3.789 2.997 5.225 1.00 0.00 H new ATOM 0 HA TRP A 7 2.814 1.134 5.909 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.169 2.551 8.464 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.917 0.846 8.146 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.117 -0.731 8.096 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.362 -0.512 9.340 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.980 4.274 9.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.938 1.626 10.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.781 5.362 10.358 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.786 4.057 11.056 1.00 0.00 H new ATOM 110 N GLY A 8 0.506 1.510 4.882 1.00 0.00 N ATOM 111 CA GLY A 8 -0.758 1.729 4.191 1.00 0.00 C ATOM 112 C GLY A 8 -0.956 0.581 3.213 1.00 0.00 C ATOM 113 O GLY A 8 -0.189 0.440 2.260 1.00 0.00 O ATOM 0 H GLY A 8 1.082 0.799 4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.581 1.770 4.904 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.745 2.683 3.664 1.00 0.00 H new ATOM 117 N GLN A 9 -1.961 -0.263 3.479 1.00 0.00 N ATOM 118 CA GLN A 9 -2.141 -1.533 2.795 1.00 0.00 C ATOM 119 C GLN A 9 -2.685 -1.262 1.389 1.00 0.00 C ATOM 120 O GLN A 9 -3.853 -0.924 1.218 1.00 0.00 O ATOM 121 CB GLN A 9 -3.026 -2.462 3.644 1.00 0.00 C ATOM 122 CG GLN A 9 -2.827 -3.949 3.305 1.00 0.00 C ATOM 123 CD GLN A 9 -3.495 -4.432 2.017 1.00 0.00 C ATOM 124 OE1 GLN A 9 -3.025 -4.144 0.922 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.566 -5.221 2.127 1.00 0.00 N ATOM 0 H GLN A 9 -2.674 -0.074 4.183 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.194 -2.058 2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.805 -2.302 4.699 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.072 -2.197 3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.757 -4.146 3.233 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.206 -4.546 4.135 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.940 -5.447 3.048 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.010 -5.597 1.290 1.00 0.00 H new ATOM 134 N CYS A 10 -1.799 -1.383 0.397 1.00 0.00 N ATOM 135 CA CYS A 10 -2.005 -1.062 -1.016 1.00 0.00 C ATOM 136 C CYS A 10 -2.373 -2.316 -1.831 1.00 0.00 C ATOM 137 O CYS A 10 -3.203 -2.240 -2.736 1.00 0.00 O ATOM 138 CB CYS A 10 -0.739 -0.370 -1.571 1.00 0.00 C ATOM 139 SG CYS A 10 0.855 -1.205 -1.281 1.00 0.00 S ATOM 0 H CYS A 10 -0.856 -1.731 0.572 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.848 -0.377 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.865 -0.245 -2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.682 0.629 -1.139 1.00 0.00 H new ATOM 144 N GLY A 11 -1.739 -3.452 -1.506 1.00 0.00 N ATOM 145 CA GLY A 11 -1.825 -4.755 -2.171 1.00 0.00 C ATOM 146 C GLY A 11 -3.219 -5.208 -2.631 1.00 0.00 C ATOM 147 O GLY A 11 -3.419 -5.400 -3.830 1.00 0.00 O ATOM 0 H GLY A 11 -1.104 -3.483 -0.709 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.170 -4.736 -3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.430 -5.510 -1.491 1.00 0.00 H new ATOM 151 N GLY A 12 -4.138 -5.457 -1.681 1.00 0.00 N ATOM 152 CA GLY A 12 -5.341 -6.266 -1.832 1.00 0.00 C ATOM 153 C GLY A 12 -6.122 -6.058 -3.129 1.00 0.00 C ATOM 154 O GLY A 12 -6.504 -4.936 -3.456 1.00 0.00 O ATOM 0 H GLY A 12 -4.048 -5.074 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.061 -7.317 -1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.004 -6.057 -0.993 1.00 0.00 H new ATOM 158 N ILE A 13 -6.391 -7.170 -3.832 1.00 0.00 N ATOM 159 CA ILE A 13 -7.356 -7.271 -4.915 1.00 0.00 C ATOM 160 C ILE A 13 -8.733 -7.258 -4.235 1.00 0.00 C ATOM 161 O ILE A 13 -9.254 -8.305 -3.849 1.00 0.00 O ATOM 162 CB ILE A 13 -7.090 -8.542 -5.758 1.00 0.00 C ATOM 163 CG1 ILE A 13 -5.648 -8.544 -6.317 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.110 -8.648 -6.907 1.00 0.00 C ATOM 165 CD1 ILE A 13 -5.241 -9.885 -6.942 1.00 0.00 C ATOM 0 H ILE A 13 -5.917 -8.054 -3.646 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.288 -6.448 -5.627 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.204 -9.409 -5.108 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.555 -7.759 -7.067 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.954 -8.300 -5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.909 -9.547 -7.490 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.118 -8.700 -6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.026 -7.772 -7.550 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.219 -9.818 -7.314 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.302 -10.671 -6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.913 -10.121 -7.767 1.00 0.00 H new ATOM 177 N GLY A 14 -9.264 -6.048 -4.019 1.00 0.00 N ATOM 178 CA GLY A 14 -10.398 -5.817 -3.092 1.00 0.00 C ATOM 179 C GLY A 14 -10.189 -4.489 -2.354 1.00 0.00 C ATOM 180 O GLY A 14 -11.093 -3.653 -2.343 1.00 0.00 O ATOM 0 H GLY A 14 -8.927 -5.200 -4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.336 -5.794 -3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.470 -6.636 -2.377 1.00 0.00 H new ATOM 184 N TYR A 15 -8.992 -4.274 -1.776 1.00 0.00 N ATOM 185 CA TYR A 15 -8.568 -2.969 -1.268 1.00 0.00 C ATOM 186 C TYR A 15 -8.481 -1.996 -2.453 1.00 0.00 C ATOM 187 O TYR A 15 -7.780 -2.277 -3.426 1.00 0.00 O ATOM 188 CB TYR A 15 -7.219 -3.065 -0.525 1.00 0.00 C ATOM 189 CG TYR A 15 -6.833 -1.787 0.214 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.448 -0.632 -0.509 1.00 0.00 C ATOM 191 CD2 TYR A 15 -6.981 -1.705 1.619 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.329 0.611 0.146 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.795 -0.473 2.284 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.516 0.695 1.542 1.00 0.00 C ATOM 195 OH TYR A 15 -6.421 1.905 2.170 1.00 0.00 O ATOM 0 H TYR A 15 -8.294 -5.007 -1.651 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.297 -2.605 -0.544 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.265 -3.887 0.189 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.436 -3.310 -1.242 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.245 -0.703 -1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.237 -2.588 2.185 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.095 1.500 -0.421 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.866 -0.424 3.361 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.395 2.620 1.500 1.00 0.00 H new ATOM 205 N SER A 16 -9.209 -0.872 -2.376 1.00 0.00 N ATOM 206 CA SER A 16 -9.352 0.091 -3.462 1.00 0.00 C ATOM 207 C SER A 16 -9.210 1.539 -2.972 1.00 0.00 C ATOM 208 O SER A 16 -9.015 1.799 -1.783 1.00 0.00 O ATOM 209 CB SER A 16 -10.693 -0.150 -4.182 1.00 0.00 C ATOM 210 OG SER A 16 -10.773 -1.469 -4.685 1.00 0.00 O ATOM 0 H SER A 16 -9.723 -0.608 -1.536 1.00 0.00 H new ATOM 0 HA SER A 16 -8.541 -0.060 -4.174 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.517 0.029 -3.491 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.802 0.562 -5.000 1.00 0.00 H new ATOM 0 HG SER A 16 -10.868 -2.098 -3.940 1.00 0.00 H new ATOM 216 N GLY A 17 -9.281 2.481 -3.925 1.00 0.00 N ATOM 217 CA GLY A 17 -9.076 3.905 -3.715 1.00 0.00 C ATOM 218 C GLY A 17 -7.588 4.228 -3.838 1.00 0.00 C ATOM 219 O GLY A 17 -7.147 4.729 -4.872 1.00 0.00 O ATOM 0 H GLY A 17 -9.491 2.253 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.645 4.477 -4.448 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.442 4.195 -2.730 1.00 0.00 H new ATOM 223 N CYS A 18 -6.831 3.949 -2.768 1.00 0.00 N ATOM 224 CA CYS A 18 -5.451 4.342 -2.578 1.00 0.00 C ATOM 225 C CYS A 18 -4.497 3.158 -2.426 1.00 0.00 C ATOM 226 O CYS A 18 -4.126 2.786 -1.315 1.00 0.00 O ATOM 227 CB CYS A 18 -5.396 5.306 -1.393 1.00 0.00 C ATOM 228 SG CYS A 18 -6.332 5.008 0.140 1.00 0.00 S ATOM 0 H CYS A 18 -7.195 3.415 -1.978 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.096 4.845 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.347 5.394 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.708 6.281 -1.767 1.00 0.00 H new ATOM 233 N LYS A 19 -4.008 2.656 -3.568 1.00 0.00 N ATOM 234 CA LYS A 19 -2.719 1.972 -3.657 1.00 0.00 C ATOM 235 C LYS A 19 -1.528 2.952 -3.546 1.00 0.00 C ATOM 236 O LYS A 19 -0.418 2.524 -3.230 1.00 0.00 O ATOM 237 CB LYS A 19 -2.635 1.096 -4.925 1.00 0.00 C ATOM 238 CG LYS A 19 -2.531 1.820 -6.277 1.00 0.00 C ATOM 239 CD LYS A 19 -3.899 2.332 -6.760 1.00 0.00 C ATOM 240 CE LYS A 19 -3.989 3.864 -6.798 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.337 4.304 -7.185 1.00 0.00 N ATOM 0 H LYS A 19 -4.501 2.715 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.648 1.306 -2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.769 0.441 -4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.517 0.456 -4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.840 2.659 -6.188 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.114 1.141 -7.021 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.097 1.937 -7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.678 1.944 -6.103 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.737 4.271 -5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.258 4.257 -7.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.274 5.206 -7.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.774 3.586 -7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.919 4.432 -6.332 1.00 0.00 H new ATOM 255 N THR A 20 -1.752 4.251 -3.813 1.00 0.00 N ATOM 256 CA THR A 20 -0.740 5.302 -3.896 1.00 0.00 C ATOM 257 C THR A 20 -0.236 5.687 -2.497 1.00 0.00 C ATOM 258 O THR A 20 -0.900 6.430 -1.780 1.00 0.00 O ATOM 259 CB THR A 20 -1.325 6.520 -4.647 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.746 6.136 -5.943 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.308 7.665 -4.787 1.00 0.00 C ATOM 0 H THR A 20 -2.693 4.607 -3.984 1.00 0.00 H new ATOM 0 HA THR A 20 0.120 4.932 -4.454 1.00 0.00 H new ATOM 0 HB THR A 20 -2.168 6.877 -4.056 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.117 6.914 -6.410 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.768 8.496 -5.321 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.004 7.998 -3.797 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.562 7.313 -5.342 1.00 0.00 H new ATOM 269 N CYS A 21 0.968 5.215 -2.146 1.00 0.00 N ATOM 270 CA CYS A 21 1.745 5.589 -0.962 1.00 0.00 C ATOM 271 C CYS A 21 2.160 7.070 -1.011 1.00 0.00 C ATOM 272 O CYS A 21 2.269 7.644 -2.096 1.00 0.00 O ATOM 273 CB CYS A 21 2.963 4.663 -0.923 1.00 0.00 C ATOM 274 SG CYS A 21 2.530 2.903 -0.871 1.00 0.00 S ATOM 0 H CYS A 21 1.452 4.521 -2.716 1.00 0.00 H new ATOM 0 HA CYS A 21 1.150 5.475 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.581 4.851 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.567 4.907 -0.049 1.00 0.00 H new ATOM 279 N THR A 22 2.392 7.698 0.157 1.00 0.00 N ATOM 280 CA THR A 22 2.744 9.118 0.242 1.00 0.00 C ATOM 281 C THR A 22 4.223 9.326 -0.129 1.00 0.00 C ATOM 282 O THR A 22 4.970 8.369 -0.336 1.00 0.00 O ATOM 283 CB THR A 22 2.378 9.674 1.636 1.00 0.00 C ATOM 284 OG1 THR A 22 2.488 11.085 1.646 1.00 0.00 O ATOM 285 CG2 THR A 22 3.237 9.094 2.767 1.00 0.00 C ATOM 0 H THR A 22 2.340 7.232 1.063 1.00 0.00 H new ATOM 0 HA THR A 22 2.162 9.687 -0.483 1.00 0.00 H new ATOM 0 HB THR A 22 1.348 9.369 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.252 11.425 2.534 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.927 9.527 3.718 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.110 8.012 2.802 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.285 9.330 2.585 1.00 0.00 H new ATOM 293 N SER A 23 4.648 10.592 -0.219 1.00 0.00 N ATOM 294 CA SER A 23 6.022 10.970 -0.543 1.00 0.00 C ATOM 295 C SER A 23 7.000 10.407 0.500 1.00 0.00 C ATOM 296 O SER A 23 6.809 10.609 1.700 1.00 0.00 O ATOM 297 CB SER A 23 6.127 12.498 -0.662 1.00 0.00 C ATOM 298 OG SER A 23 7.426 12.879 -1.066 1.00 0.00 O ATOM 0 H SER A 23 4.035 11.392 -0.066 1.00 0.00 H new ATOM 0 HA SER A 23 6.297 10.538 -1.505 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.395 12.863 -1.383 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.889 12.960 0.296 1.00 0.00 H new ATOM 0 HG SER A 23 7.473 13.855 -1.138 1.00 0.00 H new ATOM 304 N GLY A 24 8.023 9.676 0.029 1.00 0.00 N ATOM 305 CA GLY A 24 8.962 8.919 0.850 1.00 0.00 C ATOM 306 C GLY A 24 8.710 7.407 0.768 1.00 0.00 C ATOM 307 O GLY A 24 9.665 6.631 0.800 1.00 0.00 O ATOM 0 H GLY A 24 8.220 9.598 -0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.981 9.135 0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.880 9.244 1.887 1.00 0.00 H new ATOM 311 N THR A 25 7.435 6.990 0.682 1.00 0.00 N ATOM 312 CA THR A 25 7.001 5.590 0.692 1.00 0.00 C ATOM 313 C THR A 25 6.527 5.142 -0.696 1.00 0.00 C ATOM 314 O THR A 25 5.890 5.906 -1.421 1.00 0.00 O ATOM 315 CB THR A 25 5.915 5.366 1.753 1.00 0.00 C ATOM 316 OG1 THR A 25 4.840 6.275 1.620 1.00 0.00 O ATOM 317 CG2 THR A 25 6.527 5.504 3.150 1.00 0.00 C ATOM 0 H THR A 25 6.656 7.643 0.601 1.00 0.00 H new ATOM 0 HA THR A 25 7.860 4.973 0.955 1.00 0.00 H new ATOM 0 HB THR A 25 5.518 4.361 1.608 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.969 6.819 0.815 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.755 5.345 3.903 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.316 4.762 3.277 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.947 6.503 3.266 1.00 0.00 H new ATOM 325 N THR A 26 6.839 3.885 -1.046 1.00 0.00 N ATOM 326 CA THR A 26 6.312 3.158 -2.200 1.00 0.00 C ATOM 327 C THR A 26 5.754 1.791 -1.761 1.00 0.00 C ATOM 328 O THR A 26 6.100 1.274 -0.697 1.00 0.00 O ATOM 329 CB THR A 26 7.359 3.067 -3.331 1.00 0.00 C ATOM 330 OG1 THR A 26 8.608 2.604 -2.876 1.00 0.00 O ATOM 331 CG2 THR A 26 7.588 4.431 -3.991 1.00 0.00 C ATOM 0 H THR A 26 7.497 3.326 -0.503 1.00 0.00 H new ATOM 0 HA THR A 26 5.475 3.714 -2.623 1.00 0.00 H new ATOM 0 HB THR A 26 6.948 2.356 -4.048 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.235 2.562 -3.628 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.331 4.332 -4.783 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.651 4.792 -4.415 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.946 5.141 -3.245 1.00 0.00 H new ATOM 339 N CYS A 27 4.854 1.231 -2.585 1.00 0.00 N ATOM 340 CA CYS A 27 4.053 0.041 -2.301 1.00 0.00 C ATOM 341 C CYS A 27 4.922 -1.225 -2.403 1.00 0.00 C ATOM 342 O CYS A 27 5.067 -1.803 -3.480 1.00 0.00 O ATOM 343 CB CYS A 27 2.833 0.035 -3.246 1.00 0.00 C ATOM 344 SG CYS A 27 1.722 -1.395 -3.117 1.00 0.00 S ATOM 0 H CYS A 27 4.660 1.617 -3.509 1.00 0.00 H new ATOM 0 HA CYS A 27 3.676 0.056 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.251 0.938 -3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.195 0.095 -4.272 1.00 0.00 H new ATOM 349 N GLN A 28 5.507 -1.635 -1.266 1.00 0.00 N ATOM 350 CA GLN A 28 6.449 -2.745 -1.116 1.00 0.00 C ATOM 351 C GLN A 28 5.711 -4.065 -0.864 1.00 0.00 C ATOM 352 O GLN A 28 4.880 -4.161 0.038 1.00 0.00 O ATOM 353 CB GLN A 28 7.445 -2.431 0.020 1.00 0.00 C ATOM 354 CG GLN A 28 8.759 -1.802 -0.478 1.00 0.00 C ATOM 355 CD GLN A 28 8.609 -0.569 -1.385 1.00 0.00 C ATOM 356 OE1 GLN A 28 8.054 -0.655 -2.478 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.138 0.589 -0.980 1.00 0.00 N ATOM 0 H GLN A 28 5.321 -1.170 -0.377 1.00 0.00 H new ATOM 0 HA GLN A 28 7.007 -2.862 -2.045 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.972 -1.753 0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.672 -3.351 0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.357 -1.521 0.389 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.321 -2.562 -1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.597 0.650 -0.071 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.083 1.412 -1.580 1.00 0.00 H new ATOM 366 N TYR A 29 6.045 -5.078 -1.675 1.00 0.00 N ATOM 367 CA TYR A 29 5.380 -6.373 -1.756 1.00 0.00 C ATOM 368 C TYR A 29 5.860 -7.315 -0.645 1.00 0.00 C ATOM 369 O TYR A 29 7.064 -7.446 -0.420 1.00 0.00 O ATOM 370 CB TYR A 29 5.644 -6.973 -3.150 1.00 0.00 C ATOM 371 CG TYR A 29 4.837 -8.219 -3.488 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.269 -9.491 -3.046 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.692 -8.119 -4.312 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.554 -10.650 -3.412 1.00 0.00 C ATOM 375 CE2 TYR A 29 3.000 -9.282 -4.708 1.00 0.00 C ATOM 376 CZ TYR A 29 3.423 -10.549 -4.250 1.00 0.00 C ATOM 377 OH TYR A 29 2.746 -11.676 -4.618 1.00 0.00 O ATOM 0 H TYR A 29 6.829 -5.006 -2.324 1.00 0.00 H new ATOM 0 HA TYR A 29 4.307 -6.241 -1.613 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.435 -6.211 -3.901 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.704 -7.215 -3.228 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.149 -9.575 -2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.347 -7.149 -4.639 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.872 -11.617 -3.050 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.145 -9.204 -5.363 1.00 0.00 H new ATOM 0 HH TYR A 29 1.993 -11.431 -5.195 1.00 0.00 H new ATOM 387 N SER A 30 4.910 -8.004 0.006 1.00 0.00 N ATOM 388 CA SER A 30 5.148 -9.141 0.890 1.00 0.00 C ATOM 389 C SER A 30 4.360 -10.332 0.329 1.00 0.00 C ATOM 390 O SER A 30 4.955 -11.258 -0.220 1.00 0.00 O ATOM 391 CB SER A 30 4.763 -8.789 2.338 1.00 0.00 C ATOM 392 OG SER A 30 5.579 -7.748 2.834 1.00 0.00 O ATOM 0 H SER A 30 3.920 -7.771 -0.076 1.00 0.00 H new ATOM 0 HA SER A 30 6.205 -9.405 0.925 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.716 -8.487 2.378 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.865 -9.670 2.971 1.00 0.00 H new ATOM 0 HG SER A 30 5.317 -7.538 3.755 1.00 0.00 H new ATOM 398 N ASN A 31 3.023 -10.280 0.438 1.00 0.00 N ATOM 399 CA ASN A 31 2.073 -11.149 -0.255 1.00 0.00 C ATOM 400 C ASN A 31 1.440 -10.397 -1.443 1.00 0.00 C ATOM 401 O ASN A 31 1.611 -9.185 -1.596 1.00 0.00 O ATOM 402 CB ASN A 31 1.016 -11.631 0.762 1.00 0.00 C ATOM 403 CG ASN A 31 0.057 -12.697 0.213 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.466 -13.581 -0.537 1.00 0.00 O ATOM 405 ND2 ASN A 31 -1.225 -12.620 0.579 1.00 0.00 N ATOM 0 H ASN A 31 2.559 -9.599 1.040 1.00 0.00 H new ATOM 0 HA ASN A 31 2.579 -12.023 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.526 -12.033 1.637 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.434 -10.773 1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.896 -13.307 0.235 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.533 -11.874 1.203 1.00 0.00 H new ATOM 412 N ASP A 32 0.673 -11.123 -2.270 1.00 0.00 N ATOM 413 CA ASP A 32 -0.196 -10.568 -3.305 1.00 0.00 C ATOM 414 C ASP A 32 -1.232 -9.621 -2.684 1.00 0.00 C ATOM 415 O ASP A 32 -1.333 -8.461 -3.086 1.00 0.00 O ATOM 416 CB ASP A 32 -0.877 -11.715 -4.077 1.00 0.00 C ATOM 417 CG ASP A 32 -1.844 -11.202 -5.147 1.00 0.00 C ATOM 418 OD1 ASP A 32 -3.056 -11.282 -4.956 1.00 0.00 O ATOM 419 OD2 ASP A 32 -1.272 -10.667 -6.264 1.00 0.00 O ATOM 0 H ASP A 32 0.643 -12.142 -2.232 1.00 0.00 H new ATOM 0 HA ASP A 32 0.402 -9.987 -4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.115 -12.336 -4.547 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.418 -12.351 -3.376 1.00 0.00 H new ATOM 425 N TYR A 33 -2.006 -10.132 -1.716 1.00 0.00 N ATOM 426 CA TYR A 33 -3.120 -9.428 -1.091 1.00 0.00 C ATOM 427 C TYR A 33 -2.660 -8.426 -0.018 1.00 0.00 C ATOM 428 O TYR A 33 -3.368 -7.455 0.245 1.00 0.00 O ATOM 429 CB TYR A 33 -4.138 -10.438 -0.534 1.00 0.00 C ATOM 430 CG TYR A 33 -4.758 -11.334 -1.598 1.00 0.00 C ATOM 431 CD1 TYR A 33 -5.903 -10.904 -2.307 1.00 0.00 C ATOM 432 CD2 TYR A 33 -4.138 -12.555 -1.949 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.440 -11.704 -3.338 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.661 -13.343 -2.995 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.811 -12.917 -3.693 1.00 0.00 C ATOM 436 OH TYR A 33 -6.319 -13.673 -4.711 1.00 0.00 O ATOM 0 H TYR A 33 -1.866 -11.070 -1.341 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.610 -8.832 -1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.646 -11.062 0.212 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.932 -9.895 -0.022 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.368 -9.961 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.260 -12.886 -1.414 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.333 -11.388 -3.856 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.181 -14.273 -3.262 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.769 -14.475 -4.829 1.00 0.00 H new ATOM 446 N TYR A 34 -1.494 -8.657 0.605 1.00 0.00 N ATOM 447 CA TYR A 34 -0.858 -7.749 1.555 1.00 0.00 C ATOM 448 C TYR A 34 0.438 -7.199 0.943 1.00 0.00 C ATOM 449 O TYR A 34 1.498 -7.811 1.069 1.00 0.00 O ATOM 450 CB TYR A 34 -0.621 -8.458 2.905 1.00 0.00 C ATOM 451 CG TYR A 34 -0.255 -7.498 4.028 1.00 0.00 C ATOM 452 CD1 TYR A 34 -1.277 -6.811 4.723 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.099 -7.213 4.319 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.949 -5.865 5.716 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.427 -6.260 5.308 1.00 0.00 C ATOM 456 CZ TYR A 34 0.403 -5.592 6.013 1.00 0.00 C ATOM 457 OH TYR A 34 0.721 -4.689 6.986 1.00 0.00 O ATOM 0 H TYR A 34 -0.956 -9.510 0.452 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.515 -6.904 1.759 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.521 -9.007 3.183 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.177 -9.192 2.788 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.313 -7.012 4.492 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.884 -7.726 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.733 -5.349 6.250 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.462 -6.042 5.525 1.00 0.00 H new ATOM 0 HH TYR A 34 1.692 -4.561 7.009 1.00 0.00 H new ATOM 467 N SER A 35 0.345 -6.021 0.312 1.00 0.00 N ATOM 468 CA SER A 35 1.470 -5.146 -0.025 1.00 0.00 C ATOM 469 C SER A 35 1.280 -3.848 0.773 1.00 0.00 C ATOM 470 O SER A 35 0.143 -3.423 0.981 1.00 0.00 O ATOM 471 CB SER A 35 1.540 -4.899 -1.545 1.00 0.00 C ATOM 472 OG SER A 35 2.753 -4.275 -1.900 1.00 0.00 O ATOM 0 H SER A 35 -0.552 -5.639 0.012 1.00 0.00 H new ATOM 0 HA SER A 35 2.422 -5.605 0.241 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.445 -5.846 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.702 -4.275 -1.855 1.00 0.00 H new ATOM 0 HG SER A 35 2.567 -3.392 -2.283 1.00 0.00 H new ATOM 478 N GLN A 36 2.377 -3.240 1.253 1.00 0.00 N ATOM 479 CA GLN A 36 2.346 -2.144 2.223 1.00 0.00 C ATOM 480 C GLN A 36 3.307 -1.013 1.837 1.00 0.00 C ATOM 481 O GLN A 36 4.391 -1.259 1.314 1.00 0.00 O ATOM 482 CB GLN A 36 2.676 -2.698 3.619 1.00 0.00 C ATOM 483 CG GLN A 36 2.413 -1.654 4.718 1.00 0.00 C ATOM 484 CD GLN A 36 2.546 -2.226 6.131 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.288 -3.179 6.360 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.822 -1.641 7.090 1.00 0.00 N ATOM 0 H GLN A 36 3.321 -3.503 0.971 1.00 0.00 H new ATOM 0 HA GLN A 36 1.345 -1.713 2.231 1.00 0.00 H new ATOM 0 HB2 GLN A 36 2.075 -3.587 3.810 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.721 -3.006 3.651 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.112 -0.826 4.600 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.411 -1.245 4.590 1.00 0.00 H new ATOM 0 HE21 GLN A 36 1.217 -0.852 6.863 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.875 -1.984 8.049 1.00 0.00 H new ATOM 495 N CYS A 37 2.907 0.230 2.143 1.00 0.00 N ATOM 496 CA CYS A 37 3.685 1.447 1.937 1.00 0.00 C ATOM 497 C CYS A 37 4.848 1.513 2.926 1.00 0.00 C ATOM 498 O CYS A 37 4.611 1.588 4.127 1.00 0.00 O ATOM 499 CB CYS A 37 2.760 2.661 2.102 1.00 0.00 C ATOM 500 SG CYS A 37 1.461 2.753 0.850 1.00 0.00 S ATOM 0 H CYS A 37 1.994 0.416 2.558 1.00 0.00 H new ATOM 0 HA CYS A 37 4.106 1.447 0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.300 2.626 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.358 3.571 2.061 1.00 0.00 H new ATOM 505 N LEU A 38 6.092 1.475 2.422 1.00 0.00 N ATOM 506 CA LEU A 38 7.321 1.418 3.215 1.00 0.00 C ATOM 507 C LEU A 38 8.432 2.227 2.527 1.00 0.00 C ATOM 508 O LEU A 38 8.422 2.304 1.278 1.00 0.00 O ATOM 509 CB LEU A 38 7.759 -0.048 3.437 1.00 0.00 C ATOM 510 CG LEU A 38 6.727 -0.942 4.154 1.00 0.00 C ATOM 511 CD1 LEU A 38 7.212 -2.400 4.165 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.473 -0.488 5.603 1.00 0.00 C ATOM 513 OXT LEU A 38 9.288 2.756 3.269 1.00 0.00 O ATOM 0 H LEU A 38 6.271 1.484 1.418 1.00 0.00 H new ATOM 0 HA LEU A 38 7.129 1.860 4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.989 -0.492 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.682 -0.050 4.016 1.00 0.00 H new ATOM 0 HG LEU A 38 5.791 -0.857 3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.477 -3.024 4.673 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.338 -2.749 3.140 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.166 -2.462 4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.740 -1.147 6.068 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.406 -0.529 6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.094 0.534 5.603 1.00 0.00 H new