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 180:sc= 0 USER MOD Set 1.2: A 36 GLN : amide:sc= -0.0394 X(o=-0.039,f=-0.38) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 28 GLN : amide:sc= -0.436 X(o=-0.44,f=-0.027) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.0321 K(o=0.24,f=-2!) USER MOD Set 3.2: A 15 TYR OH : rot -30:sc= 0.21 USER MOD Single : A 3 THR OG1 : rot 35:sc= 0.382 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.552 USER MOD Single : A 6 HIS : no HD1:sc= -2.39 K(o=-2.4,f=-1.2) USER MOD Single : A 9 GLN : amide:sc= 0.283 K(o=0.28,f=-0.65) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= 0.218 (180deg=0.21) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0133 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 6:sc= 0.00487 USER MOD Single : A 29 TYR OH : rot 17:sc= 0.153 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.213 K(o=-0.21,f=-1.9) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 17:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -6.489 8.972 -2.366 1.00 0.00 N ATOM 15 CA CYS A 2 -6.017 9.387 -1.054 1.00 0.00 C ATOM 16 C CYS A 2 -4.477 9.312 -0.975 1.00 0.00 C ATOM 17 O CYS A 2 -3.883 8.297 -1.333 1.00 0.00 O ATOM 18 CB CYS A 2 -6.754 8.617 0.076 1.00 0.00 C ATOM 19 SG CYS A 2 -7.489 6.953 -0.167 1.00 0.00 S ATOM 0 HA CYS A 2 -6.268 10.436 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.047 8.526 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.561 9.265 0.417 1.00 0.00 H new ATOM 24 N THR A 3 -3.818 10.392 -0.516 1.00 0.00 N ATOM 25 CA THR A 3 -2.385 10.422 -0.231 1.00 0.00 C ATOM 26 C THR A 3 -2.167 9.623 1.057 1.00 0.00 C ATOM 27 O THR A 3 -2.322 10.131 2.168 1.00 0.00 O ATOM 28 CB THR A 3 -1.838 11.860 -0.151 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.517 12.628 0.825 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.928 12.572 -1.509 1.00 0.00 C ATOM 0 H THR A 3 -4.282 11.281 -0.332 1.00 0.00 H new ATOM 0 HA THR A 3 -1.822 9.966 -1.045 1.00 0.00 H new ATOM 0 HB THR A 3 -0.790 11.775 0.138 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.764 12.053 1.579 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.534 13.584 -1.416 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.345 12.022 -2.248 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.969 12.616 -1.828 1.00 0.00 H new ATOM 38 N GLN A 4 -1.890 8.331 0.867 1.00 0.00 N ATOM 39 CA GLN A 4 -2.033 7.274 1.856 1.00 0.00 C ATOM 40 C GLN A 4 -0.720 7.139 2.639 1.00 0.00 C ATOM 41 O GLN A 4 0.346 7.125 2.026 1.00 0.00 O ATOM 42 CB GLN A 4 -2.477 6.002 1.111 1.00 0.00 C ATOM 43 CG GLN A 4 -2.253 4.640 1.728 1.00 0.00 C ATOM 44 CD GLN A 4 -3.163 4.347 2.912 1.00 0.00 C ATOM 45 OE1 GLN A 4 -3.092 5.005 3.948 1.00 0.00 O ATOM 46 NE2 GLN A 4 -4.024 3.345 2.743 1.00 0.00 N ATOM 0 H GLN A 4 -1.543 7.982 -0.027 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.795 7.489 2.605 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.546 6.097 0.918 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.977 6.004 0.143 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.406 3.876 0.966 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.215 4.564 2.051 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.042 2.831 1.862 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.666 3.092 3.494 1.00 0.00 H new ATOM 55 N THR A 5 -0.777 7.075 3.982 1.00 0.00 N ATOM 56 CA THR A 5 0.394 7.179 4.846 1.00 0.00 C ATOM 57 C THR A 5 1.383 6.033 4.645 1.00 0.00 C ATOM 58 O THR A 5 1.135 5.047 3.948 1.00 0.00 O ATOM 59 CB THR A 5 -0.028 7.331 6.328 1.00 0.00 C ATOM 60 OG1 THR A 5 1.056 7.447 7.232 1.00 0.00 O ATOM 61 CG2 THR A 5 -0.970 6.223 6.828 1.00 0.00 C ATOM 0 H THR A 5 -1.650 6.948 4.494 1.00 0.00 H new ATOM 0 HA THR A 5 0.928 8.083 4.554 1.00 0.00 H new ATOM 0 HB THR A 5 -0.573 8.275 6.320 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.712 7.541 8.145 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.219 6.402 7.874 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.883 6.225 6.232 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.477 5.256 6.732 1.00 0.00 H new ATOM 69 N HIS A 6 2.511 6.204 5.332 1.00 0.00 N ATOM 70 CA HIS A 6 3.515 5.174 5.540 1.00 0.00 C ATOM 71 C HIS A 6 2.856 4.027 6.305 1.00 0.00 C ATOM 72 O HIS A 6 2.178 4.261 7.305 1.00 0.00 O ATOM 73 CB HIS A 6 4.731 5.772 6.268 1.00 0.00 C ATOM 74 CG HIS A 6 5.857 4.816 6.630 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.907 5.202 7.452 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.142 3.509 6.295 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.740 4.152 7.569 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.327 3.085 6.885 1.00 0.00 N ATOM 0 H HIS A 6 2.755 7.092 5.771 1.00 0.00 H new ATOM 0 HA HIS A 6 3.892 4.780 4.596 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.146 6.562 5.642 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.379 6.243 7.185 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.524 2.894 5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.647 4.172 8.155 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.775 2.172 6.812 1.00 0.00 H new ATOM 86 N TRP A 7 2.995 2.816 5.752 1.00 0.00 N ATOM 87 CA TRP A 7 2.219 1.625 6.119 1.00 0.00 C ATOM 88 C TRP A 7 0.744 1.856 5.735 1.00 0.00 C ATOM 89 O TRP A 7 0.011 2.530 6.458 1.00 0.00 O ATOM 90 CB TRP A 7 2.376 1.213 7.600 1.00 0.00 C ATOM 91 CG TRP A 7 3.746 0.826 8.092 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.308 -0.405 8.046 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.689 1.649 8.833 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.522 -0.401 8.708 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.814 0.853 9.206 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.685 2.995 9.249 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.892 1.381 9.945 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.733 3.529 10.030 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.841 2.724 10.371 1.00 0.00 C ATOM 0 H TRP A 7 3.673 2.632 5.012 1.00 0.00 H new ATOM 0 HA TRP A 7 2.617 0.779 5.559 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.024 2.041 8.215 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.707 0.372 7.784 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.871 -1.266 7.562 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.123 -1.218 8.814 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.861 3.633 8.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.746 0.764 10.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.687 4.554 10.367 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.649 3.136 10.958 1.00 0.00 H new ATOM 110 N GLY A 8 0.323 1.329 4.578 1.00 0.00 N ATOM 111 CA GLY A 8 -0.949 1.624 3.934 1.00 0.00 C ATOM 112 C GLY A 8 -1.108 0.659 2.769 1.00 0.00 C ATOM 113 O GLY A 8 -0.307 0.692 1.835 1.00 0.00 O ATOM 0 H GLY A 8 0.885 0.661 4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.771 1.511 4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.970 2.656 3.583 1.00 0.00 H new ATOM 117 N GLN A 9 -2.115 -0.223 2.849 1.00 0.00 N ATOM 118 CA GLN A 9 -2.300 -1.319 1.909 1.00 0.00 C ATOM 119 C GLN A 9 -2.512 -0.753 0.501 1.00 0.00 C ATOM 120 O GLN A 9 -3.506 -0.077 0.258 1.00 0.00 O ATOM 121 CB GLN A 9 -3.460 -2.219 2.360 1.00 0.00 C ATOM 122 CG GLN A 9 -3.539 -3.492 1.502 1.00 0.00 C ATOM 123 CD GLN A 9 -4.687 -4.422 1.906 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.581 -4.039 2.660 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.667 -5.660 1.408 1.00 0.00 N ATOM 0 H GLN A 9 -2.827 -0.188 3.579 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.407 -1.944 1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.328 -2.490 3.407 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.399 -1.670 2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.659 -3.210 0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.596 -4.034 1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.912 -5.947 0.785 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.407 -6.319 1.650 1.00 0.00 H new ATOM 134 N CYS A 10 -1.551 -0.992 -0.400 1.00 0.00 N ATOM 135 CA CYS A 10 -1.519 -0.456 -1.760 1.00 0.00 C ATOM 136 C CYS A 10 -1.715 -1.563 -2.812 1.00 0.00 C ATOM 137 O CYS A 10 -1.159 -1.484 -3.907 1.00 0.00 O ATOM 138 CB CYS A 10 -0.190 0.303 -1.945 1.00 0.00 C ATOM 139 SG CYS A 10 1.328 -0.690 -1.866 1.00 0.00 S ATOM 0 H CYS A 10 -0.748 -1.585 -0.191 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.349 0.235 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.217 0.808 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.131 1.078 -1.181 1.00 0.00 H new ATOM 144 N GLY A 11 -2.514 -2.591 -2.486 1.00 0.00 N ATOM 145 CA GLY A 11 -2.773 -3.741 -3.341 1.00 0.00 C ATOM 146 C GLY A 11 -3.328 -4.896 -2.505 1.00 0.00 C ATOM 147 O GLY A 11 -2.801 -5.210 -1.436 1.00 0.00 O ATOM 0 H GLY A 11 -3.007 -2.639 -1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.484 -3.472 -4.122 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.854 -4.050 -3.839 1.00 0.00 H new ATOM 151 N GLY A 12 -4.396 -5.523 -3.010 1.00 0.00 N ATOM 152 CA GLY A 12 -5.084 -6.636 -2.379 1.00 0.00 C ATOM 153 C GLY A 12 -6.456 -6.873 -3.010 1.00 0.00 C ATOM 154 O GLY A 12 -7.134 -5.926 -3.410 1.00 0.00 O ATOM 0 H GLY A 12 -4.814 -5.254 -3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.479 -7.538 -2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.201 -6.437 -1.314 1.00 0.00 H new ATOM 158 N ILE A 13 -6.870 -8.148 -3.070 1.00 0.00 N ATOM 159 CA ILE A 13 -8.182 -8.575 -3.538 1.00 0.00 C ATOM 160 C ILE A 13 -9.195 -8.196 -2.447 1.00 0.00 C ATOM 161 O ILE A 13 -9.336 -8.906 -1.452 1.00 0.00 O ATOM 162 CB ILE A 13 -8.171 -10.085 -3.883 1.00 0.00 C ATOM 163 CG1 ILE A 13 -7.142 -10.363 -5.004 1.00 0.00 C ATOM 164 CG2 ILE A 13 -9.572 -10.557 -4.314 1.00 0.00 C ATOM 165 CD1 ILE A 13 -6.939 -11.852 -5.311 1.00 0.00 C ATOM 0 H ILE A 13 -6.278 -8.928 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.466 -8.076 -4.465 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.884 -10.642 -2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.465 -9.856 -5.913 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.184 -9.928 -4.720 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.541 -11.620 -4.552 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.279 -10.387 -3.502 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.890 -9.998 -5.194 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.203 -11.962 -6.107 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.584 -12.363 -4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.885 -12.290 -5.628 1.00 0.00 H new ATOM 177 N GLY A 14 -9.854 -7.043 -2.632 1.00 0.00 N ATOM 178 CA GLY A 14 -10.733 -6.431 -1.609 1.00 0.00 C ATOM 179 C GLY A 14 -10.448 -4.929 -1.535 1.00 0.00 C ATOM 180 O GLY A 14 -11.344 -4.120 -1.777 1.00 0.00 O ATOM 0 H GLY A 14 -9.796 -6.503 -3.495 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.779 -6.603 -1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.559 -6.895 -0.638 1.00 0.00 H new ATOM 184 N TYR A 15 -9.197 -4.557 -1.210 1.00 0.00 N ATOM 185 CA TYR A 15 -8.746 -3.168 -1.141 1.00 0.00 C ATOM 186 C TYR A 15 -8.696 -2.578 -2.558 1.00 0.00 C ATOM 187 O TYR A 15 -7.924 -3.047 -3.395 1.00 0.00 O ATOM 188 CB TYR A 15 -7.375 -3.082 -0.443 1.00 0.00 C ATOM 189 CG TYR A 15 -6.909 -1.662 -0.130 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.419 -0.826 -1.162 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.002 -1.154 1.188 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.100 0.522 -0.894 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.631 0.180 1.467 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.226 1.031 0.416 1.00 0.00 C ATOM 195 OH TYR A 15 -5.931 2.340 0.662 1.00 0.00 O ATOM 0 H TYR A 15 -8.464 -5.229 -0.985 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.450 -2.583 -0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.419 -3.649 0.487 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.629 -3.564 -1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.289 -1.222 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.359 -1.790 1.985 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.759 1.165 -1.692 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.657 0.548 2.482 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.241 2.643 0.036 1.00 0.00 H new ATOM 205 N SER A 16 -9.525 -1.556 -2.816 1.00 0.00 N ATOM 206 CA SER A 16 -9.619 -0.851 -4.086 1.00 0.00 C ATOM 207 C SER A 16 -9.697 0.655 -3.804 1.00 0.00 C ATOM 208 O SER A 16 -10.790 1.216 -3.722 1.00 0.00 O ATOM 209 CB SER A 16 -10.830 -1.368 -4.880 1.00 0.00 C ATOM 210 OG SER A 16 -10.672 -2.734 -5.209 1.00 0.00 O ATOM 0 H SER A 16 -10.169 -1.190 -2.114 1.00 0.00 H new ATOM 0 HA SER A 16 -8.738 -1.034 -4.701 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.739 -1.234 -4.293 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.950 -0.782 -5.791 1.00 0.00 H new ATOM 0 HG SER A 16 -11.455 -3.042 -5.712 1.00 0.00 H new ATOM 216 N GLY A 17 -8.533 1.305 -3.654 1.00 0.00 N ATOM 217 CA GLY A 17 -8.434 2.735 -3.400 1.00 0.00 C ATOM 218 C GLY A 17 -6.992 3.222 -3.564 1.00 0.00 C ATOM 219 O GLY A 17 -6.371 2.985 -4.601 1.00 0.00 O ATOM 0 H GLY A 17 -7.627 0.839 -3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.085 3.276 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.783 2.954 -2.391 1.00 0.00 H new ATOM 223 N CYS A 18 -6.476 3.923 -2.545 1.00 0.00 N ATOM 224 CA CYS A 18 -5.166 4.539 -2.517 1.00 0.00 C ATOM 225 C CYS A 18 -4.009 3.540 -2.439 1.00 0.00 C ATOM 226 O CYS A 18 -3.633 3.088 -1.358 1.00 0.00 O ATOM 227 CB CYS A 18 -5.100 5.652 -1.458 1.00 0.00 C ATOM 228 SG CYS A 18 -6.007 5.569 0.112 1.00 0.00 S ATOM 0 H CYS A 18 -6.996 4.076 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.023 5.016 -3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.048 5.775 -1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.418 6.570 -1.952 1.00 0.00 H new ATOM 233 N LYS A 19 -3.407 3.293 -3.611 1.00 0.00 N ATOM 234 CA LYS A 19 -2.048 2.788 -3.773 1.00 0.00 C ATOM 235 C LYS A 19 -0.979 3.888 -3.630 1.00 0.00 C ATOM 236 O LYS A 19 0.174 3.567 -3.345 1.00 0.00 O ATOM 237 CB LYS A 19 -1.886 1.978 -5.078 1.00 0.00 C ATOM 238 CG LYS A 19 -1.964 2.760 -6.401 1.00 0.00 C ATOM 239 CD LYS A 19 -3.420 3.078 -6.789 1.00 0.00 C ATOM 240 CE LYS A 19 -3.750 4.578 -6.748 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.196 4.808 -6.906 1.00 0.00 N ATOM 0 H LYS A 19 -3.877 3.448 -4.503 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.877 2.098 -2.947 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.923 1.468 -5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.655 1.206 -5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.401 3.689 -6.309 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.494 2.180 -7.195 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.611 2.699 -7.793 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.092 2.547 -6.114 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.413 5.002 -5.802 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.208 5.094 -7.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.401 5.821 -6.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.495 4.500 -7.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.715 4.265 -6.186 1.00 0.00 H new ATOM 255 N THR A 20 -1.351 5.165 -3.825 1.00 0.00 N ATOM 256 CA THR A 20 -0.487 6.342 -3.747 1.00 0.00 C ATOM 257 C THR A 20 0.059 6.538 -2.320 1.00 0.00 C ATOM 258 O THR A 20 -0.548 7.230 -1.504 1.00 0.00 O ATOM 259 CB THR A 20 -1.263 7.580 -4.252 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.779 7.341 -5.549 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.380 8.837 -4.305 1.00 0.00 C ATOM 0 H THR A 20 -2.315 5.410 -4.053 1.00 0.00 H new ATOM 0 HA THR A 20 0.381 6.197 -4.390 1.00 0.00 H new ATOM 0 HB THR A 20 -2.073 7.753 -3.543 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.270 8.132 -5.857 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.969 9.680 -4.666 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.002 9.059 -3.307 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.458 8.665 -4.980 1.00 0.00 H new ATOM 269 N CYS A 21 1.232 5.950 -2.046 1.00 0.00 N ATOM 270 CA CYS A 21 2.019 6.103 -0.821 1.00 0.00 C ATOM 271 C CYS A 21 2.517 7.551 -0.672 1.00 0.00 C ATOM 272 O CYS A 21 2.786 8.215 -1.674 1.00 0.00 O ATOM 273 CB CYS A 21 3.171 5.097 -0.892 1.00 0.00 C ATOM 274 SG CYS A 21 2.624 3.381 -1.110 1.00 0.00 S ATOM 0 H CYS A 21 1.679 5.320 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 21 1.414 5.901 0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.828 5.368 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.761 5.168 0.022 1.00 0.00 H new ATOM 279 N THR A 22 2.622 8.054 0.571 1.00 0.00 N ATOM 280 CA THR A 22 2.959 9.454 0.846 1.00 0.00 C ATOM 281 C THR A 22 4.446 9.724 0.557 1.00 0.00 C ATOM 282 O THR A 22 5.222 8.802 0.305 1.00 0.00 O ATOM 283 CB THR A 22 2.559 9.821 2.292 1.00 0.00 C ATOM 284 OG1 THR A 22 2.622 11.222 2.482 1.00 0.00 O ATOM 285 CG2 THR A 22 3.434 9.135 3.351 1.00 0.00 C ATOM 0 H THR A 22 2.474 7.496 1.412 1.00 0.00 H new ATOM 0 HA THR A 22 2.390 10.100 0.178 1.00 0.00 H new ATOM 0 HB THR A 22 1.538 9.464 2.423 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.364 11.439 3.402 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.103 9.433 4.346 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.348 8.053 3.249 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.474 9.431 3.211 1.00 0.00 H new ATOM 293 N SER A 23 4.842 11.003 0.612 1.00 0.00 N ATOM 294 CA SER A 23 6.223 11.449 0.441 1.00 0.00 C ATOM 295 C SER A 23 7.090 10.900 1.585 1.00 0.00 C ATOM 296 O SER A 23 7.002 11.380 2.715 1.00 0.00 O ATOM 297 CB SER A 23 6.276 12.985 0.375 1.00 0.00 C ATOM 298 OG SER A 23 5.537 13.468 -0.728 1.00 0.00 O ATOM 0 H SER A 23 4.192 11.771 0.781 1.00 0.00 H new ATOM 0 HA SER A 23 6.620 11.064 -0.498 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.877 13.407 1.298 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.312 13.314 0.296 1.00 0.00 H new ATOM 0 HG SER A 23 5.583 14.447 -0.749 1.00 0.00 H new ATOM 304 N GLY A 24 7.895 9.870 1.282 1.00 0.00 N ATOM 305 CA GLY A 24 8.669 9.083 2.239 1.00 0.00 C ATOM 306 C GLY A 24 8.523 7.568 2.027 1.00 0.00 C ATOM 307 O GLY A 24 9.355 6.807 2.521 1.00 0.00 O ATOM 0 H GLY A 24 8.026 9.554 0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.721 9.356 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.351 9.335 3.250 1.00 0.00 H new ATOM 311 N THR A 25 7.471 7.132 1.314 1.00 0.00 N ATOM 312 CA THR A 25 7.126 5.734 1.054 1.00 0.00 C ATOM 313 C THR A 25 6.767 5.515 -0.420 1.00 0.00 C ATOM 314 O THR A 25 6.222 6.400 -1.081 1.00 0.00 O ATOM 315 CB THR A 25 5.989 5.267 1.973 1.00 0.00 C ATOM 316 OG1 THR A 25 4.892 6.163 1.973 1.00 0.00 O ATOM 317 CG2 THR A 25 6.523 5.102 3.397 1.00 0.00 C ATOM 0 H THR A 25 6.810 7.780 0.885 1.00 0.00 H new ATOM 0 HA THR A 25 8.006 5.129 1.274 1.00 0.00 H new ATOM 0 HB THR A 25 5.626 4.313 1.591 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.041 6.863 1.304 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.717 4.770 4.052 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.323 4.361 3.402 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.910 6.057 3.753 1.00 0.00 H new ATOM 325 N THR A 26 7.065 4.303 -0.907 1.00 0.00 N ATOM 326 CA THR A 26 6.678 3.771 -2.210 1.00 0.00 C ATOM 327 C THR A 26 5.958 2.431 -1.998 1.00 0.00 C ATOM 328 O THR A 26 6.214 1.729 -1.017 1.00 0.00 O ATOM 329 CB THR A 26 7.914 3.613 -3.118 1.00 0.00 C ATOM 330 OG1 THR A 26 8.852 2.721 -2.544 1.00 0.00 O ATOM 331 CG2 THR A 26 8.593 4.961 -3.402 1.00 0.00 C ATOM 0 H THR A 26 7.614 3.634 -0.368 1.00 0.00 H new ATOM 0 HA THR A 26 6.000 4.463 -2.711 1.00 0.00 H new ATOM 0 HB THR A 26 7.560 3.204 -4.064 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.627 2.635 -3.138 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.459 4.804 -4.045 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.887 5.626 -3.900 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.915 5.411 -2.463 1.00 0.00 H new ATOM 339 N CYS A 27 5.053 2.072 -2.919 1.00 0.00 N ATOM 340 CA CYS A 27 4.259 0.854 -2.815 1.00 0.00 C ATOM 341 C CYS A 27 5.161 -0.372 -3.018 1.00 0.00 C ATOM 342 O CYS A 27 5.644 -0.617 -4.123 1.00 0.00 O ATOM 343 CB CYS A 27 3.069 0.895 -3.786 1.00 0.00 C ATOM 344 SG CYS A 27 2.058 -0.615 -3.774 1.00 0.00 S ATOM 0 H CYS A 27 4.856 2.622 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 27 3.831 0.778 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.436 1.746 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.442 1.063 -4.796 1.00 0.00 H new ATOM 349 N GLN A 28 5.375 -1.122 -1.928 1.00 0.00 N ATOM 350 CA GLN A 28 6.169 -2.343 -1.852 1.00 0.00 C ATOM 351 C GLN A 28 5.261 -3.573 -1.753 1.00 0.00 C ATOM 352 O GLN A 28 4.040 -3.464 -1.647 1.00 0.00 O ATOM 353 CB GLN A 28 7.130 -2.280 -0.643 1.00 0.00 C ATOM 354 CG GLN A 28 8.396 -1.422 -0.819 1.00 0.00 C ATOM 355 CD GLN A 28 8.952 -1.377 -2.245 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.698 -2.264 -2.654 1.00 0.00 O ATOM 357 NE2 GLN A 28 8.590 -0.340 -3.006 1.00 0.00 N ATOM 0 H GLN A 28 4.972 -0.872 -1.025 1.00 0.00 H new ATOM 0 HA GLN A 28 6.760 -2.429 -2.764 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.576 -1.899 0.215 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.438 -3.297 -0.398 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.175 -0.404 -0.499 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.171 -1.804 -0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.969 0.376 -2.630 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.935 -0.265 -3.963 1.00 0.00 H new ATOM 366 N TYR A 29 5.895 -4.751 -1.810 1.00 0.00 N ATOM 367 CA TYR A 29 5.244 -6.053 -1.921 1.00 0.00 C ATOM 368 C TYR A 29 5.729 -6.986 -0.806 1.00 0.00 C ATOM 369 O TYR A 29 6.935 -7.122 -0.596 1.00 0.00 O ATOM 370 CB TYR A 29 5.540 -6.646 -3.311 1.00 0.00 C ATOM 371 CG TYR A 29 4.889 -7.996 -3.572 1.00 0.00 C ATOM 372 CD1 TYR A 29 3.588 -8.066 -4.119 1.00 0.00 C ATOM 373 CD2 TYR A 29 5.572 -9.190 -3.241 1.00 0.00 C ATOM 374 CE1 TYR A 29 2.981 -9.319 -4.348 1.00 0.00 C ATOM 375 CE2 TYR A 29 4.957 -10.441 -3.450 1.00 0.00 C ATOM 376 CZ TYR A 29 3.662 -10.508 -4.005 1.00 0.00 C ATOM 377 OH TYR A 29 3.078 -11.724 -4.213 1.00 0.00 O ATOM 0 H TYR A 29 6.912 -4.821 -1.779 1.00 0.00 H new ATOM 0 HA TYR A 29 4.166 -5.938 -1.809 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.204 -5.941 -4.072 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.619 -6.749 -3.426 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.057 -7.158 -4.363 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.568 -9.143 -2.827 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.995 -9.369 -4.786 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.478 -11.349 -3.185 1.00 0.00 H new ATOM 0 HH TYR A 29 2.329 -11.625 -4.837 1.00 0.00 H new ATOM 387 N SER A 30 4.783 -7.661 -0.133 1.00 0.00 N ATOM 388 CA SER A 30 5.032 -8.764 0.787 1.00 0.00 C ATOM 389 C SER A 30 4.305 -10.001 0.241 1.00 0.00 C ATOM 390 O SER A 30 4.946 -10.895 -0.312 1.00 0.00 O ATOM 391 CB SER A 30 4.595 -8.366 2.208 1.00 0.00 C ATOM 392 OG SER A 30 4.798 -9.433 3.112 1.00 0.00 O ATOM 0 H SER A 30 3.791 -7.440 -0.223 1.00 0.00 H new ATOM 0 HA SER A 30 6.093 -9.003 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.159 -7.493 2.536 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.543 -8.082 2.204 1.00 0.00 H new ATOM 0 HG SER A 30 4.516 -9.159 4.010 1.00 0.00 H new ATOM 398 N ASN A 31 2.973 -10.042 0.396 1.00 0.00 N ATOM 399 CA ASN A 31 2.076 -11.065 -0.142 1.00 0.00 C ATOM 400 C ASN A 31 1.311 -10.531 -1.364 1.00 0.00 C ATOM 401 O ASN A 31 1.256 -9.325 -1.612 1.00 0.00 O ATOM 402 CB ASN A 31 1.135 -11.541 0.983 1.00 0.00 C ATOM 403 CG ASN A 31 0.262 -12.748 0.616 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.682 -13.626 -0.137 1.00 0.00 O ATOM 405 ND2 ASN A 31 -0.959 -12.801 1.153 1.00 0.00 N ATOM 0 H ASN A 31 2.473 -9.328 0.925 1.00 0.00 H new ATOM 0 HA ASN A 31 2.651 -11.922 -0.493 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.734 -11.795 1.857 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.486 -10.714 1.271 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.575 -13.586 0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.276 -12.056 1.774 1.00 0.00 H new ATOM 412 N ASP A 32 0.686 -11.455 -2.106 1.00 0.00 N ATOM 413 CA ASP A 32 -0.264 -11.192 -3.183 1.00 0.00 C ATOM 414 C ASP A 32 -1.427 -10.321 -2.687 1.00 0.00 C ATOM 415 O ASP A 32 -1.735 -9.296 -3.296 1.00 0.00 O ATOM 416 CB ASP A 32 -0.783 -12.529 -3.738 1.00 0.00 C ATOM 417 CG ASP A 32 0.331 -13.369 -4.366 1.00 0.00 C ATOM 418 OD1 ASP A 32 0.779 -14.338 -3.757 1.00 0.00 O ATOM 419 OD2 ASP A 32 0.768 -12.959 -5.592 1.00 0.00 O ATOM 0 H ASP A 32 0.840 -12.453 -1.960 1.00 0.00 H new ATOM 0 HA ASP A 32 0.241 -10.644 -3.978 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.253 -13.096 -2.934 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.554 -12.335 -4.484 1.00 0.00 H new ATOM 425 N TYR A 33 -2.058 -10.728 -1.575 1.00 0.00 N ATOM 426 CA TYR A 33 -3.165 -10.018 -0.943 1.00 0.00 C ATOM 427 C TYR A 33 -2.691 -8.762 -0.193 1.00 0.00 C ATOM 428 O TYR A 33 -3.458 -7.807 -0.101 1.00 0.00 O ATOM 429 CB TYR A 33 -3.955 -10.960 -0.013 1.00 0.00 C ATOM 430 CG TYR A 33 -4.679 -12.096 -0.723 1.00 0.00 C ATOM 431 CD1 TYR A 33 -3.979 -13.268 -1.091 1.00 0.00 C ATOM 432 CD2 TYR A 33 -6.058 -11.986 -1.016 1.00 0.00 C ATOM 433 CE1 TYR A 33 -4.650 -14.318 -1.752 1.00 0.00 C ATOM 434 CE2 TYR A 33 -6.735 -13.046 -1.656 1.00 0.00 C ATOM 435 CZ TYR A 33 -6.029 -14.209 -2.034 1.00 0.00 C ATOM 436 OH TYR A 33 -6.676 -15.229 -2.672 1.00 0.00 O ATOM 0 H TYR A 33 -1.801 -11.583 -1.083 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.833 -9.680 -1.735 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.268 -11.386 0.718 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.686 -10.372 0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.927 -13.360 -0.865 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.595 -11.088 -0.749 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.108 -15.206 -2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -7.793 -12.968 -1.857 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.620 -14.995 -2.789 1.00 0.00 H new ATOM 446 N TYR A 34 -1.469 -8.760 0.370 1.00 0.00 N ATOM 447 CA TYR A 34 -0.930 -7.657 1.164 1.00 0.00 C ATOM 448 C TYR A 34 0.260 -7.007 0.444 1.00 0.00 C ATOM 449 O TYR A 34 1.412 -7.352 0.708 1.00 0.00 O ATOM 450 CB TYR A 34 -0.588 -8.164 2.582 1.00 0.00 C ATOM 451 CG TYR A 34 -0.297 -7.071 3.601 1.00 0.00 C ATOM 452 CD1 TYR A 34 -1.325 -6.181 3.988 1.00 0.00 C ATOM 453 CD2 TYR A 34 0.950 -7.029 4.267 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.125 -5.287 5.060 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.144 -6.146 5.350 1.00 0.00 C ATOM 456 CZ TYR A 34 0.096 -5.299 5.769 1.00 0.00 C ATOM 457 OH TYR A 34 0.258 -4.508 6.870 1.00 0.00 O ATOM 0 H TYR A 34 -0.822 -9.543 0.280 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.678 -6.872 1.276 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.419 -8.768 2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.279 -8.821 2.518 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.267 -6.186 3.460 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.755 -7.674 3.946 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.905 -4.594 5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.096 -6.118 5.859 1.00 0.00 H new ATOM 0 HH TYR A 34 1.157 -4.639 7.238 1.00 0.00 H new ATOM 467 N SER A 35 -0.032 -6.028 -0.429 1.00 0.00 N ATOM 468 CA SER A 35 0.939 -5.037 -0.912 1.00 0.00 C ATOM 469 C SER A 35 0.820 -3.808 0.007 1.00 0.00 C ATOM 470 O SER A 35 -0.298 -3.451 0.372 1.00 0.00 O ATOM 471 CB SER A 35 0.637 -4.660 -2.375 1.00 0.00 C ATOM 472 OG SER A 35 1.604 -3.774 -2.889 1.00 0.00 O ATOM 0 H SER A 35 -0.964 -5.903 -0.824 1.00 0.00 H new ATOM 0 HA SER A 35 1.953 -5.437 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.607 -5.562 -2.986 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.349 -4.200 -2.437 1.00 0.00 H new ATOM 0 HG SER A 35 2.401 -3.794 -2.320 1.00 0.00 H new ATOM 478 N GLN A 36 1.940 -3.176 0.406 1.00 0.00 N ATOM 479 CA GLN A 36 1.952 -2.133 1.441 1.00 0.00 C ATOM 480 C GLN A 36 2.979 -1.021 1.165 1.00 0.00 C ATOM 481 O GLN A 36 4.060 -1.282 0.642 1.00 0.00 O ATOM 482 CB GLN A 36 2.202 -2.789 2.813 1.00 0.00 C ATOM 483 CG GLN A 36 2.016 -1.788 3.966 1.00 0.00 C ATOM 484 CD GLN A 36 2.173 -2.422 5.347 1.00 0.00 C ATOM 485 OE1 GLN A 36 2.894 -3.404 5.515 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.500 -1.854 6.351 1.00 0.00 N ATOM 0 H GLN A 36 2.861 -3.377 0.017 1.00 0.00 H new ATOM 0 HA GLN A 36 0.978 -1.644 1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.518 -3.627 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.213 -3.195 2.843 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.742 -0.982 3.859 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.026 -1.338 3.891 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.911 -1.040 6.174 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.575 -2.234 7.295 1.00 0.00 H new ATOM 495 N CYS A 37 2.636 0.216 1.565 1.00 0.00 N ATOM 496 CA CYS A 37 3.474 1.413 1.507 1.00 0.00 C ATOM 497 C CYS A 37 4.631 1.330 2.505 1.00 0.00 C ATOM 498 O CYS A 37 4.390 1.288 3.709 1.00 0.00 O ATOM 499 CB CYS A 37 2.612 2.653 1.793 1.00 0.00 C ATOM 500 SG CYS A 37 1.416 3.039 0.492 1.00 0.00 S ATOM 0 H CYS A 37 1.715 0.411 1.958 1.00 0.00 H new ATOM 0 HA CYS A 37 3.904 1.488 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.077 2.501 2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.267 3.512 1.936 1.00 0.00 H new ATOM 505 N LEU A 38 5.876 1.318 2.001 1.00 0.00 N ATOM 506 CA LEU A 38 7.108 1.178 2.780 1.00 0.00 C ATOM 507 C LEU A 38 8.242 2.003 2.148 1.00 0.00 C ATOM 508 O LEU A 38 9.070 2.519 2.932 1.00 0.00 O ATOM 509 CB LEU A 38 7.514 -0.308 2.885 1.00 0.00 C ATOM 510 CG LEU A 38 6.497 -1.212 3.614 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.952 -2.678 3.532 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.323 -0.821 5.093 1.00 0.00 C ATOM 513 OXT LEU A 38 8.287 2.094 0.901 1.00 0.00 O ATOM 0 H LEU A 38 6.054 1.409 1.001 1.00 0.00 H new ATOM 0 HA LEU A 38 6.925 1.558 3.785 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.669 -0.699 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.471 -0.372 3.403 1.00 0.00 H new ATOM 0 HG LEU A 38 5.536 -1.082 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.231 -3.312 4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.019 -2.980 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.929 -2.782 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.598 -1.486 5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.280 -0.907 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.968 0.207 5.158 1.00 0.00 H new