USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 242 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 150:sc= 0 USER MOD Set 1.2: A 36 GLN : amide:sc= -0.024 X(o=-0.024,f=-0.41) USER MOD Set 2.1: A 26 THR OG1 : rot -64:sc= 0.875 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.907 K(o=1.8,f=-1!) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.257 X(o=0.41,f=0.31) USER MOD Set 3.2: A 15 TYR OH : rot 30:sc= 0.156 USER MOD Single : A 1 SER N :NH3+ 131:sc= 0.0222 (180deg=0) USER MOD Single : A 1 SER OG : rot -150:sc= 0.0249 USER MOD Single : A 3 THR OG1 : rot 37:sc= 0.247 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.348 USER MOD Single : A 6 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-0.68) USER MOD Single : A 9 GLN : amide:sc= -0.0942 X(o=-0.094,f=-0.53) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= 0.621 (180deg=0.61) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0205 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0811 USER MOD Single : A 29 TYR OH : rot -164:sc= 0.209 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.585 K(o=-0.58,f=-1.3) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -9.152 8.529 -5.318 1.00 0.00 N ATOM 2 CA SER A 1 -8.462 7.755 -4.267 1.00 0.00 C ATOM 3 C SER A 1 -7.570 8.644 -3.387 1.00 0.00 C ATOM 4 O SER A 1 -7.018 9.640 -3.857 1.00 0.00 O ATOM 5 CB SER A 1 -7.643 6.603 -4.871 1.00 0.00 C ATOM 6 OG SER A 1 -8.465 5.707 -5.590 1.00 0.00 O ATOM 0 H1 SER A 1 -9.027 8.056 -6.236 1.00 0.00 H new ATOM 0 H2 SER A 1 -10.166 8.590 -5.095 1.00 0.00 H new ATOM 0 H3 SER A 1 -8.750 9.487 -5.364 1.00 0.00 H new ATOM 0 HA SER A 1 -9.237 7.331 -3.629 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.877 7.007 -5.533 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.126 6.066 -4.076 1.00 0.00 H new ATOM 0 HG SER A 1 -8.082 4.806 -5.548 1.00 0.00 H new ATOM 14 N CYS A 2 -7.414 8.259 -2.110 1.00 0.00 N ATOM 15 CA CYS A 2 -6.567 8.931 -1.123 1.00 0.00 C ATOM 16 C CYS A 2 -5.064 8.851 -1.479 1.00 0.00 C ATOM 17 O CYS A 2 -4.663 8.085 -2.356 1.00 0.00 O ATOM 18 CB CYS A 2 -6.909 8.412 0.301 1.00 0.00 C ATOM 19 SG CYS A 2 -5.968 7.045 1.078 1.00 0.00 S ATOM 0 H CYS A 2 -7.892 7.443 -1.728 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.786 9.999 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.839 9.266 0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.955 8.105 0.283 1.00 0.00 H new ATOM 24 N THR A 3 -4.227 9.643 -0.791 1.00 0.00 N ATOM 25 CA THR A 3 -2.781 9.458 -0.708 1.00 0.00 C ATOM 26 C THR A 3 -2.516 8.860 0.675 1.00 0.00 C ATOM 27 O THR A 3 -2.816 9.502 1.684 1.00 0.00 O ATOM 28 CB THR A 3 -2.035 10.791 -0.909 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.512 11.797 -0.033 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.152 11.282 -2.359 1.00 0.00 C ATOM 0 H THR A 3 -4.554 10.452 -0.263 1.00 0.00 H new ATOM 0 HA THR A 3 -2.416 8.798 -1.495 1.00 0.00 H new ATOM 0 HB THR A 3 -0.987 10.599 -0.680 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.728 11.399 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.615 12.224 -2.468 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.722 10.539 -3.031 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.202 11.432 -2.609 1.00 0.00 H new ATOM 38 N GLN A 4 -2.010 7.618 0.731 1.00 0.00 N ATOM 39 CA GLN A 4 -1.916 6.855 1.967 1.00 0.00 C ATOM 40 C GLN A 4 -0.591 7.192 2.659 1.00 0.00 C ATOM 41 O GLN A 4 0.425 7.343 1.978 1.00 0.00 O ATOM 42 CB GLN A 4 -2.070 5.333 1.710 1.00 0.00 C ATOM 43 CG GLN A 4 -3.275 4.849 2.539 1.00 0.00 C ATOM 44 CD GLN A 4 -3.543 3.348 2.614 1.00 0.00 C ATOM 45 OE1 GLN A 4 -3.580 2.773 3.698 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.819 2.714 1.480 1.00 0.00 N ATOM 0 H GLN A 4 -1.656 7.121 -0.086 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.738 7.133 2.627 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.229 5.136 0.650 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.165 4.800 2.001 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.147 5.216 3.557 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.169 5.327 2.138 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.781 3.216 0.593 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.069 1.725 1.496 1.00 0.00 H new ATOM 55 N THR A 5 -0.579 7.291 3.999 1.00 0.00 N ATOM 56 CA THR A 5 0.638 7.567 4.756 1.00 0.00 C ATOM 57 C THR A 5 1.635 6.413 4.640 1.00 0.00 C ATOM 58 O THR A 5 1.397 5.385 4.000 1.00 0.00 O ATOM 59 CB THR A 5 0.304 7.915 6.227 1.00 0.00 C ATOM 60 OG1 THR A 5 1.436 8.243 7.011 1.00 0.00 O ATOM 61 CG2 THR A 5 -0.520 6.841 6.956 1.00 0.00 C ATOM 0 H THR A 5 -1.411 7.182 4.578 1.00 0.00 H new ATOM 0 HA THR A 5 1.122 8.442 4.323 1.00 0.00 H new ATOM 0 HB THR A 5 -0.314 8.807 6.127 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.151 8.453 7.925 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.711 7.162 7.980 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.468 6.696 6.438 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.034 5.903 6.967 1.00 0.00 H new ATOM 69 N HIS A 6 2.760 6.614 5.322 1.00 0.00 N ATOM 70 CA HIS A 6 3.746 5.575 5.577 1.00 0.00 C ATOM 71 C HIS A 6 3.066 4.482 6.405 1.00 0.00 C ATOM 72 O HIS A 6 2.396 4.782 7.393 1.00 0.00 O ATOM 73 CB HIS A 6 4.992 6.180 6.241 1.00 0.00 C ATOM 74 CG HIS A 6 6.094 5.216 6.650 1.00 0.00 C ATOM 75 ND1 HIS A 6 7.163 5.621 7.437 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.334 3.882 6.401 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.963 4.556 7.618 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.511 3.460 7.009 1.00 0.00 N ATOM 0 H HIS A 6 3.013 7.519 5.718 1.00 0.00 H new ATOM 0 HA HIS A 6 4.105 5.120 4.654 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.419 6.912 5.555 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.672 6.725 7.129 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.691 3.247 5.810 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.875 4.585 8.196 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.930 2.530 6.993 1.00 0.00 H new ATOM 86 N TRP A 7 3.164 3.242 5.911 1.00 0.00 N ATOM 87 CA TRP A 7 2.349 2.094 6.319 1.00 0.00 C ATOM 88 C TRP A 7 0.888 2.336 5.883 1.00 0.00 C ATOM 89 O TRP A 7 0.153 3.058 6.557 1.00 0.00 O ATOM 90 CB TRP A 7 2.476 1.749 7.821 1.00 0.00 C ATOM 91 CG TRP A 7 3.834 1.354 8.343 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.366 0.109 8.364 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.803 2.193 9.032 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.590 0.122 9.009 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.917 1.393 9.432 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.835 3.558 9.379 1.00 0.00 C ATOM 97 CZ2 TRP A 7 7.017 1.936 10.126 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.908 4.111 10.110 1.00 0.00 C ATOM 99 CH2 TRP A 7 7.003 3.301 10.478 1.00 0.00 C ATOM 0 H TRP A 7 3.841 3.002 5.187 1.00 0.00 H new ATOM 0 HA TRP A 7 2.730 1.208 5.811 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.137 2.613 8.392 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.785 0.934 8.036 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.902 -0.768 7.938 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.174 -0.701 9.153 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.018 4.197 9.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.861 1.314 10.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.891 5.155 10.388 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.829 3.726 11.029 1.00 0.00 H new ATOM 110 N GLY A 8 0.478 1.753 4.747 1.00 0.00 N ATOM 111 CA GLY A 8 -0.827 1.933 4.118 1.00 0.00 C ATOM 112 C GLY A 8 -0.899 0.984 2.923 1.00 0.00 C ATOM 113 O GLY A 8 -0.024 1.012 2.060 1.00 0.00 O ATOM 0 H GLY A 8 1.078 1.116 4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.627 1.717 4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.957 2.966 3.795 1.00 0.00 H new ATOM 117 N GLN A 9 -1.916 0.113 2.893 1.00 0.00 N ATOM 118 CA GLN A 9 -2.022 -0.975 1.928 1.00 0.00 C ATOM 119 C GLN A 9 -2.096 -0.465 0.478 1.00 0.00 C ATOM 120 O GLN A 9 -2.549 0.646 0.215 1.00 0.00 O ATOM 121 CB GLN A 9 -3.207 -1.878 2.309 1.00 0.00 C ATOM 122 CG GLN A 9 -3.404 -3.039 1.323 1.00 0.00 C ATOM 123 CD GLN A 9 -4.373 -4.123 1.791 1.00 0.00 C ATOM 124 OE1 GLN A 9 -4.988 -4.025 2.852 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.483 -5.186 0.991 1.00 0.00 N ATOM 0 H GLN A 9 -2.696 0.150 3.550 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.112 -1.573 1.968 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.047 -2.279 3.310 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.117 -1.280 2.347 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.763 -2.635 0.376 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.435 -3.498 1.127 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.954 -5.225 0.120 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.096 -5.959 1.251 1.00 0.00 H new ATOM 134 N CYS A 10 -1.628 -1.291 -0.463 1.00 0.00 N ATOM 135 CA CYS A 10 -1.640 -1.031 -1.898 1.00 0.00 C ATOM 136 C CYS A 10 -2.024 -2.283 -2.702 1.00 0.00 C ATOM 137 O CYS A 10 -2.661 -2.153 -3.747 1.00 0.00 O ATOM 138 CB CYS A 10 -0.296 -0.428 -2.339 1.00 0.00 C ATOM 139 SG CYS A 10 1.196 -1.404 -1.988 1.00 0.00 S ATOM 0 H CYS A 10 -1.215 -2.194 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.415 -0.295 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.340 -0.250 -3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.186 0.544 -1.859 1.00 0.00 H new ATOM 144 N GLY A 11 -1.680 -3.487 -2.211 1.00 0.00 N ATOM 145 CA GLY A 11 -2.143 -4.756 -2.789 1.00 0.00 C ATOM 146 C GLY A 11 -3.604 -5.048 -2.416 1.00 0.00 C ATOM 147 O GLY A 11 -4.297 -4.200 -1.852 1.00 0.00 O ATOM 0 H GLY A 11 -1.072 -3.605 -1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.044 -4.720 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.508 -5.569 -2.438 1.00 0.00 H new ATOM 151 N GLY A 12 -4.069 -6.265 -2.735 1.00 0.00 N ATOM 152 CA GLY A 12 -5.404 -6.750 -2.403 1.00 0.00 C ATOM 153 C GLY A 12 -6.343 -6.605 -3.597 1.00 0.00 C ATOM 154 O GLY A 12 -6.615 -5.487 -4.035 1.00 0.00 O ATOM 0 H GLY A 12 -3.509 -6.950 -3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.352 -7.796 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.798 -6.192 -1.554 1.00 0.00 H new ATOM 158 N ILE A 13 -6.845 -7.742 -4.104 1.00 0.00 N ATOM 159 CA ILE A 13 -7.782 -7.825 -5.218 1.00 0.00 C ATOM 160 C ILE A 13 -9.174 -7.455 -4.681 1.00 0.00 C ATOM 161 O ILE A 13 -9.963 -8.328 -4.318 1.00 0.00 O ATOM 162 CB ILE A 13 -7.710 -9.221 -5.887 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.266 -9.526 -6.353 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.676 -9.299 -7.085 1.00 0.00 C ATOM 165 CD1 ILE A 13 -6.079 -10.944 -6.911 1.00 0.00 C ATOM 0 H ILE A 13 -6.596 -8.658 -3.731 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.530 -7.122 -6.012 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.006 -9.966 -5.149 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.982 -8.804 -7.119 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.586 -9.384 -5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.611 -10.287 -7.541 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.696 -9.124 -6.742 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.406 -8.541 -7.820 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.042 -11.081 -7.216 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.330 -11.674 -6.141 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.732 -11.085 -7.772 1.00 0.00 H new ATOM 177 N GLY A 14 -9.439 -6.143 -4.603 1.00 0.00 N ATOM 178 CA GLY A 14 -10.683 -5.577 -4.027 1.00 0.00 C ATOM 179 C GLY A 14 -10.390 -4.755 -2.761 1.00 0.00 C ATOM 180 O GLY A 14 -11.196 -4.763 -1.831 1.00 0.00 O ATOM 0 H GLY A 14 -8.792 -5.430 -4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.174 -4.946 -4.767 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.375 -6.384 -3.787 1.00 0.00 H new ATOM 184 N TYR A 15 -9.258 -4.030 -2.735 1.00 0.00 N ATOM 185 CA TYR A 15 -8.869 -3.101 -1.673 1.00 0.00 C ATOM 186 C TYR A 15 -9.429 -1.693 -1.957 1.00 0.00 C ATOM 187 O TYR A 15 -9.688 -1.344 -3.110 1.00 0.00 O ATOM 188 CB TYR A 15 -7.329 -3.099 -1.556 1.00 0.00 C ATOM 189 CG TYR A 15 -6.755 -2.128 -0.533 1.00 0.00 C ATOM 190 CD1 TYR A 15 -7.132 -2.236 0.825 1.00 0.00 C ATOM 191 CD2 TYR A 15 -5.967 -1.029 -0.952 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.818 -1.202 1.730 1.00 0.00 C ATOM 193 CE2 TYR A 15 -5.657 0.008 -0.047 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.132 -0.055 1.281 1.00 0.00 C ATOM 195 OH TYR A 15 -5.923 0.984 2.139 1.00 0.00 O ATOM 0 H TYR A 15 -8.567 -4.081 -3.483 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.290 -3.421 -0.720 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.999 -4.106 -1.301 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.907 -2.863 -2.533 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.661 -3.112 1.170 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.602 -0.984 -1.967 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -7.103 -1.288 2.768 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.058 0.847 -0.369 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.851 0.643 3.055 1.00 0.00 H new ATOM 205 N SER A 16 -9.585 -0.879 -0.898 1.00 0.00 N ATOM 206 CA SER A 16 -9.988 0.533 -0.986 1.00 0.00 C ATOM 207 C SER A 16 -8.795 1.335 -1.524 1.00 0.00 C ATOM 208 O SER A 16 -7.947 1.786 -0.755 1.00 0.00 O ATOM 209 CB SER A 16 -10.493 1.084 0.366 1.00 0.00 C ATOM 210 OG SER A 16 -11.478 0.238 0.921 1.00 0.00 O ATOM 0 H SER A 16 -9.431 -1.192 0.061 1.00 0.00 H new ATOM 0 HA SER A 16 -10.833 0.627 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.657 1.179 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.905 2.083 0.225 1.00 0.00 H new ATOM 0 HG SER A 16 -11.781 0.606 1.777 1.00 0.00 H new ATOM 216 N GLY A 17 -8.701 1.422 -2.859 1.00 0.00 N ATOM 217 CA GLY A 17 -7.438 1.479 -3.580 1.00 0.00 C ATOM 218 C GLY A 17 -6.786 2.856 -3.692 1.00 0.00 C ATOM 219 O GLY A 17 -6.491 3.294 -4.803 1.00 0.00 O ATOM 0 H GLY A 17 -9.517 1.455 -3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.734 0.805 -3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.601 1.094 -4.587 1.00 0.00 H new ATOM 223 N CYS A 18 -6.444 3.477 -2.552 1.00 0.00 N ATOM 224 CA CYS A 18 -5.311 4.370 -2.436 1.00 0.00 C ATOM 225 C CYS A 18 -3.995 3.603 -2.297 1.00 0.00 C ATOM 226 O CYS A 18 -3.410 3.525 -1.220 1.00 0.00 O ATOM 227 CB CYS A 18 -5.568 5.443 -1.375 1.00 0.00 C ATOM 228 SG CYS A 18 -6.445 5.247 0.187 1.00 0.00 S ATOM 0 H CYS A 18 -6.962 3.363 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.191 4.923 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.583 5.823 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.088 6.246 -1.898 1.00 0.00 H new ATOM 233 N LYS A 19 -3.507 3.102 -3.442 1.00 0.00 N ATOM 234 CA LYS A 19 -2.173 2.536 -3.608 1.00 0.00 C ATOM 235 C LYS A 19 -1.055 3.590 -3.496 1.00 0.00 C ATOM 236 O LYS A 19 0.093 3.223 -3.246 1.00 0.00 O ATOM 237 CB LYS A 19 -2.070 1.762 -4.942 1.00 0.00 C ATOM 238 CG LYS A 19 -2.081 2.582 -6.243 1.00 0.00 C ATOM 239 CD LYS A 19 -3.503 2.979 -6.669 1.00 0.00 C ATOM 240 CE LYS A 19 -3.761 4.488 -6.552 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.135 4.825 -6.949 1.00 0.00 N ATOM 0 H LYS A 19 -4.054 3.082 -4.303 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.024 1.839 -2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.150 1.177 -4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.897 1.054 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.480 3.481 -6.108 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.614 2.003 -7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.669 2.666 -7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.225 2.443 -6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.587 4.811 -5.526 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.055 5.030 -7.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.260 5.857 -6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.313 4.477 -7.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.806 4.380 -6.291 1.00 0.00 H new ATOM 255 N THR A 20 -1.378 4.880 -3.701 1.00 0.00 N ATOM 256 CA THR A 20 -0.436 5.992 -3.771 1.00 0.00 C ATOM 257 C THR A 20 0.154 6.279 -2.383 1.00 0.00 C ATOM 258 O THR A 20 -0.426 7.023 -1.595 1.00 0.00 O ATOM 259 CB THR A 20 -1.131 7.231 -4.379 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.670 6.910 -5.648 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.158 8.408 -4.550 1.00 0.00 C ATOM 0 H THR A 20 -2.345 5.179 -3.827 1.00 0.00 H new ATOM 0 HA THR A 20 0.395 5.727 -4.424 1.00 0.00 H new ATOM 0 HB THR A 20 -1.921 7.526 -3.688 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.110 7.700 -6.026 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.687 9.258 -4.980 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.249 8.688 -3.578 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.656 8.114 -5.213 1.00 0.00 H new ATOM 269 N CYS A 21 1.332 5.706 -2.110 1.00 0.00 N ATOM 270 CA CYS A 21 2.154 5.952 -0.925 1.00 0.00 C ATOM 271 C CYS A 21 2.591 7.425 -0.857 1.00 0.00 C ATOM 272 O CYS A 21 2.750 8.065 -1.899 1.00 0.00 O ATOM 273 CB CYS A 21 3.361 5.012 -1.018 1.00 0.00 C ATOM 274 SG CYS A 21 2.937 3.261 -1.228 1.00 0.00 S ATOM 0 H CYS A 21 1.756 5.026 -2.741 1.00 0.00 H new ATOM 0 HA CYS A 21 1.591 5.757 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.985 5.324 -1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.961 5.122 -0.115 1.00 0.00 H new ATOM 279 N THR A 22 2.780 7.976 0.356 1.00 0.00 N ATOM 280 CA THR A 22 3.127 9.389 0.527 1.00 0.00 C ATOM 281 C THR A 22 4.602 9.628 0.156 1.00 0.00 C ATOM 282 O THR A 22 5.362 8.685 -0.071 1.00 0.00 O ATOM 283 CB THR A 22 2.789 9.858 1.959 1.00 0.00 C ATOM 284 OG1 THR A 22 2.872 11.268 2.046 1.00 0.00 O ATOM 285 CG2 THR A 22 3.696 9.235 3.028 1.00 0.00 C ATOM 0 H THR A 22 2.697 7.458 1.231 1.00 0.00 H new ATOM 0 HA THR A 22 2.527 9.993 -0.154 1.00 0.00 H new ATOM 0 HB THR A 22 1.771 9.522 2.157 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.654 11.553 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.407 9.605 4.011 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.594 8.150 3.004 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.733 9.506 2.829 1.00 0.00 H new ATOM 293 N SER A 23 5.005 10.905 0.111 1.00 0.00 N ATOM 294 CA SER A 23 6.383 11.326 -0.132 1.00 0.00 C ATOM 295 C SER A 23 7.267 10.890 1.046 1.00 0.00 C ATOM 296 O SER A 23 7.268 11.533 2.096 1.00 0.00 O ATOM 297 CB SER A 23 6.438 12.846 -0.359 1.00 0.00 C ATOM 298 OG SER A 23 5.687 13.210 -1.499 1.00 0.00 O ATOM 0 H SER A 23 4.365 11.688 0.246 1.00 0.00 H new ATOM 0 HA SER A 23 6.764 10.848 -1.034 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.050 13.364 0.518 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.474 13.162 -0.484 1.00 0.00 H new ATOM 0 HG SER A 23 5.733 14.181 -1.625 1.00 0.00 H new ATOM 304 N GLY A 24 7.986 9.772 0.866 1.00 0.00 N ATOM 305 CA GLY A 24 8.745 9.072 1.898 1.00 0.00 C ATOM 306 C GLY A 24 8.600 7.544 1.815 1.00 0.00 C ATOM 307 O GLY A 24 9.400 6.831 2.422 1.00 0.00 O ATOM 0 H GLY A 24 8.053 9.316 -0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.799 9.337 1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.412 9.411 2.879 1.00 0.00 H new ATOM 311 N THR A 25 7.588 7.042 1.088 1.00 0.00 N ATOM 312 CA THR A 25 7.258 5.623 0.942 1.00 0.00 C ATOM 313 C THR A 25 6.895 5.278 -0.509 1.00 0.00 C ATOM 314 O THR A 25 6.356 6.109 -1.241 1.00 0.00 O ATOM 315 CB THR A 25 6.127 5.218 1.901 1.00 0.00 C ATOM 316 OG1 THR A 25 5.045 6.131 1.867 1.00 0.00 O ATOM 317 CG2 THR A 25 6.667 5.111 3.329 1.00 0.00 C ATOM 0 H THR A 25 6.952 7.644 0.565 1.00 0.00 H new ATOM 0 HA THR A 25 8.147 5.050 1.206 1.00 0.00 H new ATOM 0 HB THR A 25 5.752 4.249 1.571 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.348 5.836 2.489 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.860 4.824 4.003 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.455 4.358 3.365 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.072 6.075 3.638 1.00 0.00 H new ATOM 325 N THR A 26 7.185 4.027 -0.896 1.00 0.00 N ATOM 326 CA THR A 26 6.717 3.366 -2.114 1.00 0.00 C ATOM 327 C THR A 26 6.080 2.006 -1.772 1.00 0.00 C ATOM 328 O THR A 26 6.339 1.433 -0.712 1.00 0.00 O ATOM 329 CB THR A 26 7.843 3.262 -3.165 1.00 0.00 C ATOM 330 OG1 THR A 26 9.003 2.629 -2.683 1.00 0.00 O ATOM 331 CG2 THR A 26 8.243 4.642 -3.699 1.00 0.00 C ATOM 0 H THR A 26 7.784 3.421 -0.335 1.00 0.00 H new ATOM 0 HA THR A 26 5.939 3.976 -2.572 1.00 0.00 H new ATOM 0 HB THR A 26 7.422 2.650 -3.963 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.395 3.168 -1.964 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.038 4.530 -4.437 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.379 5.116 -4.165 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.597 5.262 -2.875 1.00 0.00 H new ATOM 339 N CYS A 27 5.218 1.509 -2.673 1.00 0.00 N ATOM 340 CA CYS A 27 4.406 0.307 -2.496 1.00 0.00 C ATOM 341 C CYS A 27 5.289 -0.945 -2.632 1.00 0.00 C ATOM 342 O CYS A 27 5.576 -1.395 -3.740 1.00 0.00 O ATOM 343 CB CYS A 27 3.222 0.337 -3.484 1.00 0.00 C ATOM 344 SG CYS A 27 2.304 -1.220 -3.690 1.00 0.00 S ATOM 0 H CYS A 27 5.066 1.955 -3.578 1.00 0.00 H new ATOM 0 HA CYS A 27 3.979 0.274 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.522 1.106 -3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.598 0.644 -4.460 1.00 0.00 H new ATOM 349 N GLN A 28 5.711 -1.490 -1.481 1.00 0.00 N ATOM 350 CA GLN A 28 6.549 -2.677 -1.329 1.00 0.00 C ATOM 351 C GLN A 28 5.672 -3.925 -1.167 1.00 0.00 C ATOM 352 O GLN A 28 4.703 -3.923 -0.408 1.00 0.00 O ATOM 353 CB GLN A 28 7.486 -2.492 -0.117 1.00 0.00 C ATOM 354 CG GLN A 28 8.839 -1.847 -0.480 1.00 0.00 C ATOM 355 CD GLN A 28 8.762 -0.547 -1.299 1.00 0.00 C ATOM 356 OE1 GLN A 28 8.335 -0.554 -2.451 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.210 0.583 -0.746 1.00 0.00 N ATOM 0 H GLN A 28 5.458 -1.085 -0.580 1.00 0.00 H new ATOM 0 HA GLN A 28 7.160 -2.812 -2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.986 -1.874 0.628 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.667 -3.463 0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.381 -1.641 0.443 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.428 -2.573 -1.041 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.562 0.578 0.211 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.200 1.451 -1.281 1.00 0.00 H new ATOM 366 N TYR A 29 6.040 -4.996 -1.884 1.00 0.00 N ATOM 367 CA TYR A 29 5.334 -6.272 -1.930 1.00 0.00 C ATOM 368 C TYR A 29 5.727 -7.149 -0.732 1.00 0.00 C ATOM 369 O TYR A 29 6.913 -7.281 -0.429 1.00 0.00 O ATOM 370 CB TYR A 29 5.663 -6.968 -3.263 1.00 0.00 C ATOM 371 CG TYR A 29 4.971 -8.306 -3.481 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.557 -9.495 -2.990 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.757 -8.373 -4.202 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.923 -10.738 -3.196 1.00 0.00 C ATOM 375 CE2 TYR A 29 3.135 -9.618 -4.430 1.00 0.00 C ATOM 376 CZ TYR A 29 3.713 -10.801 -3.918 1.00 0.00 C ATOM 377 OH TYR A 29 3.114 -12.009 -4.126 1.00 0.00 O ATOM 0 H TYR A 29 6.874 -4.990 -2.471 1.00 0.00 H new ATOM 0 HA TYR A 29 4.259 -6.104 -1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.393 -6.299 -4.080 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.741 -7.121 -3.319 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.494 -9.451 -2.455 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.304 -7.468 -4.579 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.364 -11.641 -2.801 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.217 -9.667 -4.996 1.00 0.00 H new ATOM 0 HH TYR A 29 2.440 -11.923 -4.833 1.00 0.00 H new ATOM 387 N SER A 30 4.730 -7.781 -0.091 1.00 0.00 N ATOM 388 CA SER A 30 4.914 -8.829 0.909 1.00 0.00 C ATOM 389 C SER A 30 4.185 -10.086 0.414 1.00 0.00 C ATOM 390 O SER A 30 4.829 -11.029 -0.045 1.00 0.00 O ATOM 391 CB SER A 30 4.427 -8.347 2.288 1.00 0.00 C ATOM 392 OG SER A 30 5.199 -7.250 2.733 1.00 0.00 O ATOM 0 H SER A 30 3.748 -7.566 -0.264 1.00 0.00 H new ATOM 0 HA SER A 30 5.969 -9.073 1.038 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.377 -8.060 2.229 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.494 -9.162 3.009 1.00 0.00 H new ATOM 0 HG SER A 30 4.875 -6.956 3.610 1.00 0.00 H new ATOM 398 N ASN A 31 2.846 -10.083 0.492 1.00 0.00 N ATOM 399 CA ASN A 31 1.944 -11.075 -0.094 1.00 0.00 C ATOM 400 C ASN A 31 1.289 -10.521 -1.370 1.00 0.00 C ATOM 401 O ASN A 31 1.338 -9.322 -1.652 1.00 0.00 O ATOM 402 CB ASN A 31 0.902 -11.492 0.965 1.00 0.00 C ATOM 403 CG ASN A 31 0.013 -12.665 0.527 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.501 -13.639 -0.045 1.00 0.00 O ATOM 405 ND2 ASN A 31 -1.296 -12.583 0.781 1.00 0.00 N ATOM 0 H ASN A 31 2.342 -9.350 0.991 1.00 0.00 H new ATOM 0 HA ASN A 31 2.504 -11.962 -0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.420 -11.764 1.885 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.270 -10.635 1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.919 -13.340 0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.673 -11.763 1.257 1.00 0.00 H new ATOM 412 N ASP A 32 0.643 -11.418 -2.126 1.00 0.00 N ATOM 413 CA ASP A 32 -0.225 -11.114 -3.258 1.00 0.00 C ATOM 414 C ASP A 32 -1.352 -10.156 -2.846 1.00 0.00 C ATOM 415 O ASP A 32 -1.540 -9.115 -3.475 1.00 0.00 O ATOM 416 CB ASP A 32 -0.808 -12.425 -3.814 1.00 0.00 C ATOM 417 CG ASP A 32 0.271 -13.350 -4.380 1.00 0.00 C ATOM 418 OD1 ASP A 32 0.640 -14.325 -3.728 1.00 0.00 O ATOM 419 OD2 ASP A 32 0.769 -13.007 -5.603 1.00 0.00 O ATOM 0 H ASP A 32 0.718 -12.420 -1.952 1.00 0.00 H new ATOM 0 HA ASP A 32 0.362 -10.619 -4.032 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.348 -12.944 -3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.532 -12.195 -4.596 1.00 0.00 H new ATOM 425 N TYR A 33 -2.100 -10.521 -1.793 1.00 0.00 N ATOM 426 CA TYR A 33 -3.273 -9.798 -1.313 1.00 0.00 C ATOM 427 C TYR A 33 -2.913 -8.655 -0.352 1.00 0.00 C ATOM 428 O TYR A 33 -3.680 -7.703 -0.244 1.00 0.00 O ATOM 429 CB TYR A 33 -4.272 -10.776 -0.671 1.00 0.00 C ATOM 430 CG TYR A 33 -4.859 -11.783 -1.648 1.00 0.00 C ATOM 431 CD1 TYR A 33 -6.013 -11.453 -2.395 1.00 0.00 C ATOM 432 CD2 TYR A 33 -4.206 -13.015 -1.880 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.525 -12.359 -3.347 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.706 -13.912 -2.847 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.867 -13.585 -3.581 1.00 0.00 C ATOM 436 OH TYR A 33 -6.355 -14.451 -4.518 1.00 0.00 O ATOM 0 H TYR A 33 -1.893 -11.353 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.744 -9.329 -2.177 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.773 -11.314 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.084 -10.207 -0.219 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.504 -10.504 -2.236 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.322 -13.270 -1.315 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.421 -12.114 -3.897 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.200 -14.849 -3.026 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.785 -15.247 -4.556 1.00 0.00 H new ATOM 446 N TYR A 34 -1.786 -8.746 0.370 1.00 0.00 N ATOM 447 CA TYR A 34 -1.272 -7.677 1.223 1.00 0.00 C ATOM 448 C TYR A 34 0.070 -7.163 0.686 1.00 0.00 C ATOM 449 O TYR A 34 1.100 -7.800 0.900 1.00 0.00 O ATOM 450 CB TYR A 34 -1.175 -8.153 2.686 1.00 0.00 C ATOM 451 CG TYR A 34 -0.992 -6.997 3.657 1.00 0.00 C ATOM 452 CD1 TYR A 34 -2.093 -6.160 3.954 1.00 0.00 C ATOM 453 CD2 TYR A 34 0.293 -6.658 4.138 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.915 -5.003 4.739 1.00 0.00 C ATOM 455 CE2 TYR A 34 0.468 -5.510 4.939 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.635 -4.679 5.237 1.00 0.00 C ATOM 457 OH TYR A 34 -0.464 -3.566 6.007 1.00 0.00 O ATOM 0 H TYR A 34 -1.200 -9.581 0.374 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.968 -6.839 1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.078 -8.705 2.947 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -0.339 -8.845 2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.074 -6.409 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.142 -7.279 3.892 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -2.758 -4.365 4.959 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.447 -5.266 5.325 1.00 0.00 H new ATOM 0 HH TYR A 34 0.272 -3.714 6.637 1.00 0.00 H new ATOM 467 N SER A 35 0.057 -5.992 0.035 1.00 0.00 N ATOM 468 CA SER A 35 1.248 -5.171 -0.231 1.00 0.00 C ATOM 469 C SER A 35 1.092 -3.824 0.490 1.00 0.00 C ATOM 470 O SER A 35 -0.034 -3.384 0.702 1.00 0.00 O ATOM 471 CB SER A 35 1.511 -5.008 -1.739 1.00 0.00 C ATOM 472 OG SER A 35 1.641 -6.268 -2.364 1.00 0.00 O ATOM 0 H SER A 35 -0.801 -5.579 -0.330 1.00 0.00 H new ATOM 0 HA SER A 35 2.130 -5.677 0.161 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.693 -4.452 -2.197 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.419 -4.425 -1.894 1.00 0.00 H new ATOM 0 HG SER A 35 1.806 -6.143 -3.322 1.00 0.00 H new ATOM 478 N GLN A 36 2.201 -3.184 0.901 1.00 0.00 N ATOM 479 CA GLN A 36 2.186 -2.048 1.828 1.00 0.00 C ATOM 480 C GLN A 36 3.191 -0.953 1.447 1.00 0.00 C ATOM 481 O GLN A 36 4.275 -1.239 0.945 1.00 0.00 O ATOM 482 CB GLN A 36 2.454 -2.562 3.253 1.00 0.00 C ATOM 483 CG GLN A 36 2.189 -1.486 4.321 1.00 0.00 C ATOM 484 CD GLN A 36 2.250 -2.033 5.749 1.00 0.00 C ATOM 485 OE1 GLN A 36 2.891 -3.049 6.012 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.576 -1.359 6.684 1.00 0.00 N ATOM 0 H GLN A 36 3.138 -3.446 0.594 1.00 0.00 H new ATOM 0 HA GLN A 36 1.201 -1.584 1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.823 -3.429 3.449 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.488 -2.898 3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.922 -0.686 4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.207 -1.045 4.148 1.00 0.00 H new ATOM 0 HE21 GLN A 36 1.054 -0.520 6.431 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.583 -1.683 7.651 1.00 0.00 H new ATOM 495 N CYS A 37 2.829 0.302 1.749 1.00 0.00 N ATOM 496 CA CYS A 37 3.653 1.497 1.611 1.00 0.00 C ATOM 497 C CYS A 37 4.724 1.526 2.703 1.00 0.00 C ATOM 498 O CYS A 37 4.388 1.699 3.870 1.00 0.00 O ATOM 499 CB CYS A 37 2.746 2.734 1.697 1.00 0.00 C ATOM 500 SG CYS A 37 1.629 2.912 0.285 1.00 0.00 S ATOM 0 H CYS A 37 1.901 0.515 2.116 1.00 0.00 H new ATOM 0 HA CYS A 37 4.161 1.492 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.156 2.679 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.368 3.626 1.772 1.00 0.00 H new ATOM 505 N LEU A 38 5.998 1.349 2.324 1.00 0.00 N ATOM 506 CA LEU A 38 7.139 1.190 3.230 1.00 0.00 C ATOM 507 C LEU A 38 8.366 1.952 2.702 1.00 0.00 C ATOM 508 O LEU A 38 9.275 2.190 3.529 1.00 0.00 O ATOM 509 CB LEU A 38 7.463 -0.308 3.433 1.00 0.00 C ATOM 510 CG LEU A 38 6.308 -1.155 4.002 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.711 -2.638 4.033 1.00 0.00 C ATOM 512 CD2 LEU A 38 5.912 -0.712 5.422 1.00 0.00 C ATOM 513 OXT LEU A 38 8.390 2.290 1.497 1.00 0.00 O ATOM 0 H LEU A 38 6.269 1.312 1.341 1.00 0.00 H new ATOM 0 HA LEU A 38 6.872 1.615 4.197 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.766 -0.731 2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.319 -0.391 4.103 1.00 0.00 H new ATOM 0 HG LEU A 38 5.448 -1.010 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.889 -3.230 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.938 -2.975 3.021 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.592 -2.763 4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.095 -1.336 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.769 -0.815 6.088 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.592 0.330 5.402 1.00 0.00 H new TER 525 LEU A 38