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 -140:sc= 0.374 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.323 K(o=0.7,f=-0.28) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 28 GLN : amide:sc= -0.549 X(o=-0.55,f=-0.55) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.114 K(o=0.62,f=-1.4) USER MOD Set 3.2: A 15 TYR OH : rot -30:sc= 0.506 USER MOD Single : A 1 SER N :NH3+ -113:sc= 0.0228 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 37:sc= 0.322 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.526 USER MOD Single : A 6 HIS : no HD1:sc= -1.56 X(o=-1.6,f=-1.4) USER MOD Single : A 9 GLN : amide:sc= 0.242 X(o=0.24,f=-0.17) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0.394 (180deg=0.332) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00206 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 6:sc= 0.95 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= 0.0157 K(o=0.016,f=-1.8) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -106:sc= 0.563 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.534 9.828 -5.825 1.00 0.00 N ATOM 2 CA SER A 1 -8.222 8.999 -4.644 1.00 0.00 C ATOM 3 C SER A 1 -7.157 9.637 -3.746 1.00 0.00 C ATOM 4 O SER A 1 -6.331 10.433 -4.194 1.00 0.00 O ATOM 5 CB SER A 1 -7.807 7.574 -5.050 1.00 0.00 C ATOM 6 OG SER A 1 -8.835 6.932 -5.776 1.00 0.00 O ATOM 0 H1 SER A 1 -9.509 10.184 -5.752 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.875 10.631 -5.869 1.00 0.00 H new ATOM 0 H3 SER A 1 -8.439 9.254 -6.687 1.00 0.00 H new ATOM 0 HA SER A 1 -9.141 8.936 -4.061 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.901 7.614 -5.655 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.570 6.993 -4.159 1.00 0.00 H new ATOM 0 HG SER A 1 -8.546 6.029 -6.024 1.00 0.00 H new ATOM 14 N CYS A 2 -7.194 9.249 -2.465 1.00 0.00 N ATOM 15 CA CYS A 2 -6.282 9.670 -1.406 1.00 0.00 C ATOM 16 C CYS A 2 -4.804 9.339 -1.709 1.00 0.00 C ATOM 17 O CYS A 2 -4.491 8.554 -2.605 1.00 0.00 O ATOM 18 CB CYS A 2 -6.781 9.137 -0.035 1.00 0.00 C ATOM 19 SG CYS A 2 -7.624 7.513 0.117 1.00 0.00 S ATOM 0 H CYS A 2 -7.902 8.597 -2.126 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.296 10.759 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.915 9.107 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.463 9.886 0.366 1.00 0.00 H new ATOM 24 N THR A 3 -3.890 9.972 -0.961 1.00 0.00 N ATOM 25 CA THR A 3 -2.476 9.627 -0.871 1.00 0.00 C ATOM 26 C THR A 3 -2.309 8.884 0.458 1.00 0.00 C ATOM 27 O THR A 3 -2.622 9.448 1.509 1.00 0.00 O ATOM 28 CB THR A 3 -1.607 10.899 -0.931 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.013 11.852 0.034 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.642 11.537 -2.328 1.00 0.00 C ATOM 0 H THR A 3 -4.133 10.773 -0.379 1.00 0.00 H new ATOM 0 HA THR A 3 -2.154 9.001 -1.703 1.00 0.00 H new ATOM 0 HB THR A 3 -0.585 10.591 -0.710 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.286 11.391 0.854 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.019 12.431 -2.335 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.264 10.826 -3.062 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.668 11.807 -2.579 1.00 0.00 H new ATOM 38 N GLN A 4 -1.869 7.615 0.423 1.00 0.00 N ATOM 39 CA GLN A 4 -1.901 6.746 1.594 1.00 0.00 C ATOM 40 C GLN A 4 -0.689 7.064 2.484 1.00 0.00 C ATOM 41 O GLN A 4 0.385 7.362 1.961 1.00 0.00 O ATOM 42 CB GLN A 4 -1.978 5.239 1.211 1.00 0.00 C ATOM 43 CG GLN A 4 -3.180 4.632 1.968 1.00 0.00 C ATOM 44 CD GLN A 4 -3.374 3.110 2.052 1.00 0.00 C ATOM 45 OE1 GLN A 4 -3.625 2.602 3.142 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.360 2.358 0.951 1.00 0.00 N ATOM 0 H GLN A 4 -1.486 7.173 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.813 6.944 2.157 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.103 5.122 0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.055 4.726 1.482 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.135 5.005 2.991 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.083 5.045 1.518 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.151 2.781 0.047 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.558 1.359 1.013 1.00 0.00 H new ATOM 55 N THR A 5 -0.834 6.993 3.818 1.00 0.00 N ATOM 56 CA THR A 5 0.282 7.194 4.738 1.00 0.00 C ATOM 57 C THR A 5 1.338 6.099 4.578 1.00 0.00 C ATOM 58 O THR A 5 1.169 5.108 3.863 1.00 0.00 O ATOM 59 CB THR A 5 -0.213 7.324 6.200 1.00 0.00 C ATOM 60 OG1 THR A 5 0.826 7.458 7.153 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.152 6.195 6.655 1.00 0.00 C ATOM 0 H THR A 5 -1.722 6.796 4.279 1.00 0.00 H new ATOM 0 HA THR A 5 0.764 8.137 4.482 1.00 0.00 H new ATOM 0 HB THR A 5 -0.781 8.254 6.168 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.439 7.536 8.050 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.450 6.365 7.690 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.038 6.180 6.020 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.635 5.239 6.579 1.00 0.00 H new ATOM 69 N HIS A 6 2.425 6.303 5.320 1.00 0.00 N ATOM 70 CA HIS A 6 3.416 5.278 5.609 1.00 0.00 C ATOM 71 C HIS A 6 2.700 4.117 6.305 1.00 0.00 C ATOM 72 O HIS A 6 1.923 4.345 7.233 1.00 0.00 O ATOM 73 CB HIS A 6 4.551 5.876 6.457 1.00 0.00 C ATOM 74 CG HIS A 6 5.666 4.922 6.840 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.614 5.242 7.802 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.037 3.677 6.384 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.466 4.205 7.890 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.165 3.213 7.052 1.00 0.00 N ATOM 0 H HIS A 6 2.642 7.205 5.744 1.00 0.00 H new ATOM 0 HA HIS A 6 3.880 4.900 4.698 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.986 6.711 5.909 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.119 6.285 7.371 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.519 3.132 5.609 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.306 4.179 8.568 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.648 2.323 6.930 1.00 0.00 H new ATOM 86 N TRP A 7 2.900 2.903 5.774 1.00 0.00 N ATOM 87 CA TRP A 7 2.095 1.711 6.063 1.00 0.00 C ATOM 88 C TRP A 7 0.662 1.928 5.531 1.00 0.00 C ATOM 89 O TRP A 7 -0.152 2.562 6.203 1.00 0.00 O ATOM 90 CB TRP A 7 2.125 1.309 7.556 1.00 0.00 C ATOM 91 CG TRP A 7 3.449 0.932 8.172 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.009 -0.300 8.202 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.329 1.767 8.976 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.155 -0.290 8.975 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.408 0.972 9.470 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.296 3.120 9.367 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.413 1.505 10.301 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.271 3.662 10.232 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.337 2.857 10.690 1.00 0.00 C ATOM 0 H TRP A 7 3.652 2.719 5.110 1.00 0.00 H new ATOM 0 HA TRP A 7 2.537 0.861 5.543 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.716 2.139 8.131 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.446 0.466 7.686 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.616 -1.168 7.694 1.00 0.00 H new ATOM 0 HE1 TRP A 7 5.737 -1.108 9.155 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.507 3.757 8.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.231 0.885 10.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.202 4.694 10.544 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.093 3.277 11.337 1.00 0.00 H new ATOM 110 N GLY A 8 0.358 1.433 4.319 1.00 0.00 N ATOM 111 CA GLY A 8 -0.890 1.675 3.604 1.00 0.00 C ATOM 112 C GLY A 8 -0.991 0.691 2.434 1.00 0.00 C ATOM 113 O GLY A 8 -0.122 0.654 1.565 1.00 0.00 O ATOM 0 H GLY A 8 1.001 0.835 3.800 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.739 1.550 4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.921 2.701 3.237 1.00 0.00 H new ATOM 117 N GLN A 9 -2.051 -0.127 2.430 1.00 0.00 N ATOM 118 CA GLN A 9 -2.260 -1.232 1.503 1.00 0.00 C ATOM 119 C GLN A 9 -2.663 -0.726 0.114 1.00 0.00 C ATOM 120 O GLN A 9 -3.784 -0.247 -0.052 1.00 0.00 O ATOM 121 CB GLN A 9 -3.365 -2.124 2.077 1.00 0.00 C ATOM 122 CG GLN A 9 -3.595 -3.378 1.224 1.00 0.00 C ATOM 123 CD GLN A 9 -4.665 -4.276 1.854 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.736 -3.800 2.224 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.388 -5.574 1.995 1.00 0.00 N ATOM 0 H GLN A 9 -2.813 -0.028 3.101 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.331 -1.791 1.388 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.101 -2.420 3.092 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.292 -1.555 2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.902 -3.088 0.219 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.662 -3.932 1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.491 -5.941 1.679 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.074 -6.199 2.419 1.00 0.00 H new ATOM 134 N CYS A 10 -1.788 -0.883 -0.890 1.00 0.00 N ATOM 135 CA CYS A 10 -2.115 -0.588 -2.286 1.00 0.00 C ATOM 136 C CYS A 10 -2.665 -1.840 -2.986 1.00 0.00 C ATOM 137 O CYS A 10 -3.693 -1.767 -3.659 1.00 0.00 O ATOM 138 CB CYS A 10 -0.918 0.024 -3.045 1.00 0.00 C ATOM 139 SG CYS A 10 0.395 -1.072 -3.667 1.00 0.00 S ATOM 0 H CYS A 10 -0.834 -1.218 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.898 0.170 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.317 0.574 -3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.450 0.754 -2.385 1.00 0.00 H new ATOM 144 N GLY A 11 -1.964 -2.976 -2.830 1.00 0.00 N ATOM 145 CA GLY A 11 -2.245 -4.239 -3.506 1.00 0.00 C ATOM 146 C GLY A 11 -2.880 -5.215 -2.520 1.00 0.00 C ATOM 147 O GLY A 11 -2.186 -6.032 -1.917 1.00 0.00 O ATOM 0 H GLY A 11 -1.159 -3.034 -2.206 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.915 -4.071 -4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.324 -4.661 -3.909 1.00 0.00 H new ATOM 151 N GLY A 12 -4.208 -5.118 -2.388 1.00 0.00 N ATOM 152 CA GLY A 12 -5.071 -6.045 -1.674 1.00 0.00 C ATOM 153 C GLY A 12 -6.387 -6.190 -2.438 1.00 0.00 C ATOM 154 O GLY A 12 -7.115 -5.210 -2.589 1.00 0.00 O ATOM 0 H GLY A 12 -4.731 -4.346 -2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.583 -7.015 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.260 -5.681 -0.664 1.00 0.00 H new ATOM 158 N ILE A 13 -6.673 -7.405 -2.932 1.00 0.00 N ATOM 159 CA ILE A 13 -7.834 -7.738 -3.771 1.00 0.00 C ATOM 160 C ILE A 13 -9.202 -7.153 -3.310 1.00 0.00 C ATOM 161 O ILE A 13 -10.026 -6.871 -4.181 1.00 0.00 O ATOM 162 CB ILE A 13 -7.857 -9.266 -4.070 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.668 -9.645 -4.988 1.00 0.00 C ATOM 164 CG2 ILE A 13 -9.175 -9.724 -4.725 1.00 0.00 C ATOM 165 CD1 ILE A 13 -6.423 -11.157 -5.082 1.00 0.00 C ATOM 0 H ILE A 13 -6.078 -8.214 -2.751 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.689 -7.208 -4.713 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.772 -9.777 -3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.852 -9.252 -5.988 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.764 -9.161 -4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.135 -10.797 -4.911 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.009 -9.502 -4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.314 -9.197 -5.669 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.576 -11.348 -5.741 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.207 -11.553 -4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.312 -11.645 -5.482 1.00 0.00 H new ATOM 177 N GLY A 14 -9.472 -6.930 -2.006 1.00 0.00 N ATOM 178 CA GLY A 14 -10.743 -6.289 -1.573 1.00 0.00 C ATOM 179 C GLY A 14 -10.586 -4.762 -1.533 1.00 0.00 C ATOM 180 O GLY A 14 -11.473 -4.044 -1.997 1.00 0.00 O ATOM 0 H GLY A 14 -8.842 -7.177 -1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.546 -6.561 -2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.026 -6.658 -0.587 1.00 0.00 H new ATOM 184 N TYR A 15 -9.459 -4.268 -0.992 1.00 0.00 N ATOM 185 CA TYR A 15 -9.100 -2.852 -0.923 1.00 0.00 C ATOM 186 C TYR A 15 -9.098 -2.235 -2.331 1.00 0.00 C ATOM 187 O TYR A 15 -8.323 -2.654 -3.191 1.00 0.00 O ATOM 188 CB TYR A 15 -7.732 -2.703 -0.229 1.00 0.00 C ATOM 189 CG TYR A 15 -7.265 -1.271 0.016 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.795 -0.480 -1.060 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.267 -0.729 1.323 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.444 0.869 -0.849 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.865 0.607 1.542 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.517 1.425 0.445 1.00 0.00 C ATOM 195 OH TYR A 15 -6.249 2.749 0.638 1.00 0.00 O ATOM 0 H TYR A 15 -8.750 -4.872 -0.577 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.840 -2.311 -0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.773 -3.221 0.729 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.981 -3.212 -0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.705 -0.912 -2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.578 -1.340 2.158 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.119 1.478 -1.680 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.824 1.002 2.546 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.599 3.052 -0.030 1.00 0.00 H new ATOM 205 N SER A 16 -9.977 -1.249 -2.557 1.00 0.00 N ATOM 206 CA SER A 16 -10.115 -0.510 -3.804 1.00 0.00 C ATOM 207 C SER A 16 -10.267 0.978 -3.468 1.00 0.00 C ATOM 208 O SER A 16 -11.378 1.507 -3.467 1.00 0.00 O ATOM 209 CB SER A 16 -11.303 -1.065 -4.608 1.00 0.00 C ATOM 210 OG SER A 16 -11.074 -2.407 -4.987 1.00 0.00 O ATOM 0 H SER A 16 -10.635 -0.937 -1.842 1.00 0.00 H new ATOM 0 HA SER A 16 -9.232 -0.626 -4.432 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.212 -1.002 -4.010 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.463 -0.454 -5.497 1.00 0.00 H new ATOM 0 HG SER A 16 -11.843 -2.739 -5.496 1.00 0.00 H new ATOM 216 N GLY A 17 -9.140 1.646 -3.173 1.00 0.00 N ATOM 217 CA GLY A 17 -9.090 3.058 -2.816 1.00 0.00 C ATOM 218 C GLY A 17 -7.762 3.669 -3.267 1.00 0.00 C ATOM 219 O GLY A 17 -7.464 3.677 -4.461 1.00 0.00 O ATOM 0 H GLY A 17 -8.222 1.202 -3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.920 3.588 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.204 3.173 -1.738 1.00 0.00 H new ATOM 223 N CYS A 18 -6.980 4.194 -2.313 1.00 0.00 N ATOM 224 CA CYS A 18 -5.715 4.867 -2.528 1.00 0.00 C ATOM 225 C CYS A 18 -4.509 3.927 -2.505 1.00 0.00 C ATOM 226 O CYS A 18 -4.260 3.260 -1.509 1.00 0.00 O ATOM 227 CB CYS A 18 -5.583 6.043 -1.552 1.00 0.00 C ATOM 228 SG CYS A 18 -6.190 6.051 0.153 1.00 0.00 S ATOM 0 H CYS A 18 -7.235 4.153 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.717 5.264 -3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.517 6.263 -1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.057 6.893 -2.042 1.00 0.00 H new ATOM 233 N LYS A 19 -3.749 3.921 -3.610 1.00 0.00 N ATOM 234 CA LYS A 19 -2.498 3.198 -3.802 1.00 0.00 C ATOM 235 C LYS A 19 -1.287 4.060 -3.413 1.00 0.00 C ATOM 236 O LYS A 19 -0.390 3.577 -2.722 1.00 0.00 O ATOM 237 CB LYS A 19 -2.379 2.732 -5.270 1.00 0.00 C ATOM 238 CG LYS A 19 -3.445 1.708 -5.672 1.00 0.00 C ATOM 239 CD LYS A 19 -4.657 2.412 -6.301 1.00 0.00 C ATOM 240 CE LYS A 19 -5.802 1.433 -6.520 1.00 0.00 C ATOM 241 NZ LYS A 19 -6.405 1.007 -5.244 1.00 0.00 N ATOM 0 H LYS A 19 -4.013 4.454 -4.438 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.506 2.325 -3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.454 3.599 -5.926 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.392 2.298 -5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.024 0.994 -6.380 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.761 1.140 -4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.987 3.224 -5.653 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.369 2.860 -7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.564 1.898 -7.146 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.436 0.559 -7.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.244 0.422 -5.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.713 0.453 -4.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.685 1.845 -4.695 1.00 0.00 H new ATOM 255 N THR A 20 -1.245 5.312 -3.899 1.00 0.00 N ATOM 256 CA THR A 20 -0.080 6.195 -3.898 1.00 0.00 C ATOM 257 C THR A 20 0.392 6.528 -2.473 1.00 0.00 C ATOM 258 O THR A 20 -0.148 7.426 -1.833 1.00 0.00 O ATOM 259 CB THR A 20 -0.402 7.470 -4.711 1.00 0.00 C ATOM 260 OG1 THR A 20 -0.835 7.121 -6.013 1.00 0.00 O ATOM 261 CG2 THR A 20 0.815 8.401 -4.836 1.00 0.00 C ATOM 0 H THR A 20 -2.063 5.751 -4.321 1.00 0.00 H new ATOM 0 HA THR A 20 0.751 5.675 -4.374 1.00 0.00 H new ATOM 0 HB THR A 20 -1.189 7.998 -4.172 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.038 7.935 -6.519 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.541 9.283 -5.415 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.143 8.707 -3.842 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.626 7.874 -5.339 1.00 0.00 H new ATOM 269 N CYS A 21 1.439 5.833 -2.006 1.00 0.00 N ATOM 270 CA CYS A 21 2.143 6.067 -0.742 1.00 0.00 C ATOM 271 C CYS A 21 2.698 7.499 -0.659 1.00 0.00 C ATOM 272 O CYS A 21 2.975 8.115 -1.689 1.00 0.00 O ATOM 273 CB CYS A 21 3.270 5.036 -0.648 1.00 0.00 C ATOM 274 SG CYS A 21 2.683 3.327 -0.742 1.00 0.00 S ATOM 0 H CYS A 21 1.836 5.052 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 21 1.452 5.958 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.984 5.213 -1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.806 5.178 0.290 1.00 0.00 H new ATOM 279 N THR A 22 2.862 8.034 0.563 1.00 0.00 N ATOM 280 CA THR A 22 3.325 9.407 0.775 1.00 0.00 C ATOM 281 C THR A 22 4.836 9.528 0.510 1.00 0.00 C ATOM 282 O THR A 22 5.515 8.543 0.220 1.00 0.00 O ATOM 283 CB THR A 22 2.894 9.899 2.175 1.00 0.00 C ATOM 284 OG1 THR A 22 3.109 11.292 2.302 1.00 0.00 O ATOM 285 CG2 THR A 22 3.613 9.173 3.318 1.00 0.00 C ATOM 0 H THR A 22 2.677 7.524 1.427 1.00 0.00 H new ATOM 0 HA THR A 22 2.850 10.070 0.052 1.00 0.00 H new ATOM 0 HB THR A 22 1.831 9.672 2.259 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.829 11.586 3.194 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.265 9.565 4.274 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.398 8.106 3.264 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.688 9.331 3.230 1.00 0.00 H new ATOM 293 N SER A 23 5.359 10.756 0.590 1.00 0.00 N ATOM 294 CA SER A 23 6.768 11.064 0.350 1.00 0.00 C ATOM 295 C SER A 23 7.676 10.295 1.322 1.00 0.00 C ATOM 296 O SER A 23 7.410 10.259 2.524 1.00 0.00 O ATOM 297 CB SER A 23 7.006 12.579 0.449 1.00 0.00 C ATOM 298 OG SER A 23 6.238 13.277 -0.511 1.00 0.00 O ATOM 0 H SER A 23 4.803 11.577 0.828 1.00 0.00 H new ATOM 0 HA SER A 23 7.023 10.742 -0.660 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.747 12.927 1.449 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.064 12.795 0.300 1.00 0.00 H new ATOM 0 HG SER A 23 6.405 14.239 -0.427 1.00 0.00 H new ATOM 304 N GLY A 24 8.726 9.655 0.782 1.00 0.00 N ATOM 305 CA GLY A 24 9.611 8.747 1.503 1.00 0.00 C ATOM 306 C GLY A 24 9.226 7.276 1.292 1.00 0.00 C ATOM 307 O GLY A 24 10.110 6.424 1.200 1.00 0.00 O ATOM 0 H GLY A 24 8.984 9.764 -0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.638 8.904 1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.580 8.980 2.567 1.00 0.00 H new ATOM 311 N THR A 25 7.917 6.976 1.233 1.00 0.00 N ATOM 312 CA THR A 25 7.367 5.622 1.135 1.00 0.00 C ATOM 313 C THR A 25 6.943 5.300 -0.303 1.00 0.00 C ATOM 314 O THR A 25 6.388 6.145 -1.004 1.00 0.00 O ATOM 315 CB THR A 25 6.207 5.435 2.123 1.00 0.00 C ATOM 316 OG1 THR A 25 5.221 6.438 1.984 1.00 0.00 O ATOM 317 CG2 THR A 25 6.743 5.469 3.557 1.00 0.00 C ATOM 0 H THR A 25 7.194 7.695 1.253 1.00 0.00 H new ATOM 0 HA THR A 25 8.151 4.915 1.406 1.00 0.00 H new ATOM 0 HB THR A 25 5.747 4.472 1.903 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.432 6.999 1.209 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.918 5.336 4.257 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.468 4.666 3.694 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.225 6.429 3.743 1.00 0.00 H new ATOM 325 N THR A 26 7.197 4.051 -0.716 1.00 0.00 N ATOM 326 CA THR A 26 6.732 3.433 -1.957 1.00 0.00 C ATOM 327 C THR A 26 6.007 2.131 -1.596 1.00 0.00 C ATOM 328 O THR A 26 6.366 1.484 -0.610 1.00 0.00 O ATOM 329 CB THR A 26 7.919 3.165 -2.903 1.00 0.00 C ATOM 330 OG1 THR A 26 8.874 2.312 -2.296 1.00 0.00 O ATOM 331 CG2 THR A 26 8.603 4.468 -3.344 1.00 0.00 C ATOM 0 H THR A 26 7.765 3.412 -0.159 1.00 0.00 H new ATOM 0 HA THR A 26 6.048 4.101 -2.480 1.00 0.00 H new ATOM 0 HB THR A 26 7.511 2.674 -3.786 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.616 2.157 -2.918 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.434 4.235 -4.010 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.884 5.097 -3.868 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.977 4.997 -2.468 1.00 0.00 H new ATOM 339 N CYS A 27 4.998 1.729 -2.387 1.00 0.00 N ATOM 340 CA CYS A 27 4.243 0.513 -2.108 1.00 0.00 C ATOM 341 C CYS A 27 5.135 -0.707 -2.370 1.00 0.00 C ATOM 342 O CYS A 27 5.335 -1.111 -3.515 1.00 0.00 O ATOM 343 CB CYS A 27 2.909 0.454 -2.865 1.00 0.00 C ATOM 344 SG CYS A 27 1.895 -0.949 -2.306 1.00 0.00 S ATOM 0 H CYS A 27 4.693 2.232 -3.220 1.00 0.00 H new ATOM 0 HA CYS A 27 3.960 0.513 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.361 1.384 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.099 0.365 -3.935 1.00 0.00 H new ATOM 349 N GLN A 28 5.662 -1.274 -1.277 1.00 0.00 N ATOM 350 CA GLN A 28 6.468 -2.488 -1.249 1.00 0.00 C ATOM 351 C GLN A 28 5.560 -3.723 -1.313 1.00 0.00 C ATOM 352 O GLN A 28 4.335 -3.613 -1.372 1.00 0.00 O ATOM 353 CB GLN A 28 7.379 -2.503 0.006 1.00 0.00 C ATOM 354 CG GLN A 28 8.765 -1.841 -0.145 1.00 0.00 C ATOM 355 CD GLN A 28 9.480 -2.181 -1.457 1.00 0.00 C ATOM 356 OE1 GLN A 28 10.000 -3.284 -1.616 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.508 -1.235 -2.401 1.00 0.00 N ATOM 0 H GLN A 28 5.528 -0.875 -0.348 1.00 0.00 H new ATOM 0 HA GLN A 28 7.119 -2.509 -2.123 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.849 -2.006 0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.527 -3.540 0.309 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.649 -0.759 -0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.395 -2.147 0.690 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.065 -0.332 -2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.972 -1.416 -3.291 1.00 0.00 H new ATOM 366 N TYR A 29 6.191 -4.905 -1.343 1.00 0.00 N ATOM 367 CA TYR A 29 5.535 -6.182 -1.606 1.00 0.00 C ATOM 368 C TYR A 29 6.068 -7.259 -0.656 1.00 0.00 C ATOM 369 O TYR A 29 7.281 -7.425 -0.522 1.00 0.00 O ATOM 370 CB TYR A 29 5.753 -6.574 -3.079 1.00 0.00 C ATOM 371 CG TYR A 29 4.947 -7.780 -3.543 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.406 -9.091 -3.277 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.741 -7.596 -4.257 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.663 -10.206 -3.716 1.00 0.00 C ATOM 375 CE2 TYR A 29 3.010 -8.711 -4.717 1.00 0.00 C ATOM 376 CZ TYR A 29 3.471 -10.018 -4.448 1.00 0.00 C ATOM 377 OH TYR A 29 2.765 -11.097 -4.898 1.00 0.00 O ATOM 0 H TYR A 29 7.194 -4.996 -1.181 1.00 0.00 H new ATOM 0 HA TYR A 29 4.464 -6.088 -1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.500 -5.721 -3.709 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.812 -6.781 -3.233 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.329 -9.239 -2.736 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.378 -6.598 -4.451 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.006 -11.205 -3.492 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.097 -8.565 -5.275 1.00 0.00 H new ATOM 0 HH TYR A 29 1.970 -10.789 -5.382 1.00 0.00 H new ATOM 387 N SER A 30 5.148 -8.015 -0.041 1.00 0.00 N ATOM 388 CA SER A 30 5.417 -9.242 0.701 1.00 0.00 C ATOM 389 C SER A 30 4.592 -10.359 0.051 1.00 0.00 C ATOM 390 O SER A 30 5.151 -11.233 -0.611 1.00 0.00 O ATOM 391 CB SER A 30 5.088 -9.049 2.192 1.00 0.00 C ATOM 392 OG SER A 30 5.934 -8.074 2.766 1.00 0.00 O ATOM 0 H SER A 30 4.157 -7.773 -0.051 1.00 0.00 H new ATOM 0 HA SER A 30 6.473 -9.510 0.660 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.047 -8.746 2.304 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.203 -9.995 2.721 1.00 0.00 H new ATOM 0 HG SER A 30 5.710 -7.963 3.713 1.00 0.00 H new ATOM 398 N ASN A 31 3.263 -10.303 0.227 1.00 0.00 N ATOM 399 CA ASN A 31 2.272 -11.147 -0.436 1.00 0.00 C ATOM 400 C ASN A 31 1.576 -10.364 -1.567 1.00 0.00 C ATOM 401 O ASN A 31 1.696 -9.140 -1.661 1.00 0.00 O ATOM 402 CB ASN A 31 1.273 -11.648 0.628 1.00 0.00 C ATOM 403 CG ASN A 31 0.283 -12.703 0.119 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.609 -13.511 -0.749 1.00 0.00 O ATOM 405 ND2 ASN A 31 -0.936 -12.705 0.664 1.00 0.00 N ATOM 0 H ASN A 31 2.835 -9.634 0.867 1.00 0.00 H new ATOM 0 HA ASN A 31 2.749 -12.010 -0.901 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.832 -12.066 1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.712 -10.796 1.012 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.628 -13.391 0.362 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.175 -12.021 1.382 1.00 0.00 H new ATOM 412 N ASP A 32 0.810 -11.079 -2.405 1.00 0.00 N ATOM 413 CA ASP A 32 -0.108 -10.503 -3.385 1.00 0.00 C ATOM 414 C ASP A 32 -1.174 -9.650 -2.684 1.00 0.00 C ATOM 415 O ASP A 32 -1.432 -8.522 -3.101 1.00 0.00 O ATOM 416 CB ASP A 32 -0.759 -11.622 -4.222 1.00 0.00 C ATOM 417 CG ASP A 32 -1.563 -11.066 -5.401 1.00 0.00 C ATOM 418 OD1 ASP A 32 -1.057 -11.040 -6.521 1.00 0.00 O ATOM 419 OD2 ASP A 32 -2.822 -10.625 -5.118 1.00 0.00 O ATOM 0 H ASP A 32 0.816 -12.099 -2.416 1.00 0.00 H new ATOM 0 HA ASP A 32 0.454 -9.854 -4.057 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.015 -12.292 -4.596 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.414 -12.216 -3.585 1.00 0.00 H new ATOM 425 N TYR A 33 -1.790 -10.204 -1.629 1.00 0.00 N ATOM 426 CA TYR A 33 -2.884 -9.588 -0.884 1.00 0.00 C ATOM 427 C TYR A 33 -2.383 -8.482 0.061 1.00 0.00 C ATOM 428 O TYR A 33 -3.146 -7.569 0.367 1.00 0.00 O ATOM 429 CB TYR A 33 -3.696 -10.657 -0.116 1.00 0.00 C ATOM 430 CG TYR A 33 -4.019 -11.953 -0.858 1.00 0.00 C ATOM 431 CD1 TYR A 33 -4.201 -11.964 -2.261 1.00 0.00 C ATOM 432 CD2 TYR A 33 -4.079 -13.173 -0.144 1.00 0.00 C ATOM 433 CE1 TYR A 33 -4.342 -13.187 -2.951 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.248 -14.394 -0.830 1.00 0.00 C ATOM 435 CZ TYR A 33 -4.369 -14.403 -2.236 1.00 0.00 C ATOM 436 OH TYR A 33 -4.513 -15.588 -2.899 1.00 0.00 O ATOM 0 H TYR A 33 -1.529 -11.120 -1.265 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.547 -9.113 -1.607 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.146 -10.914 0.789 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.636 -10.205 0.200 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.232 -11.032 -2.806 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.995 -13.169 0.933 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.429 -13.192 -4.027 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.285 -15.322 -0.279 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.510 -16.326 -2.254 1.00 0.00 H new ATOM 446 N TYR A 34 -1.131 -8.569 0.544 1.00 0.00 N ATOM 447 CA TYR A 34 -0.507 -7.588 1.427 1.00 0.00 C ATOM 448 C TYR A 34 0.666 -6.911 0.703 1.00 0.00 C ATOM 449 O TYR A 34 1.809 -7.350 0.842 1.00 0.00 O ATOM 450 CB TYR A 34 -0.101 -8.277 2.747 1.00 0.00 C ATOM 451 CG TYR A 34 0.240 -7.315 3.875 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.800 -6.641 4.555 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.578 -7.143 4.298 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.512 -5.847 5.685 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.865 -6.352 5.430 1.00 0.00 C ATOM 456 CZ TYR A 34 0.817 -5.725 6.140 1.00 0.00 C ATOM 457 OH TYR A 34 1.081 -5.009 7.273 1.00 0.00 O ATOM 0 H TYR A 34 -0.514 -9.349 0.320 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.209 -6.795 1.686 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.916 -8.925 3.071 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.760 -8.918 2.559 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.819 -6.734 4.208 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.381 -7.618 3.754 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.309 -5.333 6.201 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.887 -6.226 5.754 1.00 0.00 H new ATOM 0 HH TYR A 34 1.901 -4.487 7.147 1.00 0.00 H new ATOM 467 N SER A 35 0.380 -5.836 -0.053 1.00 0.00 N ATOM 468 CA SER A 35 1.387 -4.954 -0.660 1.00 0.00 C ATOM 469 C SER A 35 1.245 -3.560 -0.034 1.00 0.00 C ATOM 470 O SER A 35 0.209 -2.922 -0.211 1.00 0.00 O ATOM 471 CB SER A 35 1.282 -4.924 -2.198 1.00 0.00 C ATOM 472 OG SER A 35 1.125 -6.224 -2.732 1.00 0.00 O ATOM 0 H SER A 35 -0.577 -5.552 -0.262 1.00 0.00 H new ATOM 0 HA SER A 35 2.385 -5.341 -0.452 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.436 -4.303 -2.494 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.177 -4.463 -2.616 1.00 0.00 H new ATOM 0 HG SER A 35 1.963 -6.509 -3.152 1.00 0.00 H new ATOM 478 N GLN A 36 2.258 -3.122 0.736 1.00 0.00 N ATOM 479 CA GLN A 36 2.154 -2.073 1.753 1.00 0.00 C ATOM 480 C GLN A 36 3.206 -0.964 1.573 1.00 0.00 C ATOM 481 O GLN A 36 4.347 -1.247 1.217 1.00 0.00 O ATOM 482 CB GLN A 36 2.314 -2.748 3.127 1.00 0.00 C ATOM 483 CG GLN A 36 2.201 -1.745 4.282 1.00 0.00 C ATOM 484 CD GLN A 36 2.236 -2.428 5.647 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.013 -3.354 5.869 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.398 -1.957 6.573 1.00 0.00 N ATOM 0 H GLN A 36 3.200 -3.505 0.661 1.00 0.00 H new ATOM 0 HA GLN A 36 1.185 -1.583 1.661 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.552 -3.519 3.242 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.282 -3.247 3.174 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.017 -1.026 4.217 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.272 -1.183 4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.769 -1.186 6.347 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.387 -2.368 7.507 1.00 0.00 H new ATOM 495 N CYS A 37 2.830 0.289 1.890 1.00 0.00 N ATOM 496 CA CYS A 37 3.689 1.476 1.874 1.00 0.00 C ATOM 497 C CYS A 37 4.846 1.361 2.871 1.00 0.00 C ATOM 498 O CYS A 37 4.604 1.245 4.069 1.00 0.00 O ATOM 499 CB CYS A 37 2.855 2.732 2.177 1.00 0.00 C ATOM 500 SG CYS A 37 1.586 3.124 0.951 1.00 0.00 S ATOM 0 H CYS A 37 1.875 0.506 2.176 1.00 0.00 H new ATOM 0 HA CYS A 37 4.122 1.555 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.374 2.605 3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.529 3.584 2.265 1.00 0.00 H new ATOM 505 N LEU A 38 6.089 1.404 2.367 1.00 0.00 N ATOM 506 CA LEU A 38 7.332 1.272 3.129 1.00 0.00 C ATOM 507 C LEU A 38 8.454 2.057 2.431 1.00 0.00 C ATOM 508 O LEU A 38 8.565 1.942 1.190 1.00 0.00 O ATOM 509 CB LEU A 38 7.725 -0.214 3.289 1.00 0.00 C ATOM 510 CG LEU A 38 6.736 -1.067 4.112 1.00 0.00 C ATOM 511 CD1 LEU A 38 7.160 -2.542 4.108 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.636 -0.588 5.573 1.00 0.00 C ATOM 513 OXT LEU A 38 9.201 2.752 3.155 1.00 0.00 O ATOM 0 H LEU A 38 6.258 1.538 1.370 1.00 0.00 H new ATOM 0 HA LEU A 38 7.177 1.685 4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.825 -0.656 2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.706 -0.266 3.761 1.00 0.00 H new ATOM 0 HG LEU A 38 5.760 -0.955 3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.450 -3.126 4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.177 -2.913 3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.154 -2.636 4.545 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.929 -1.217 6.114 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.616 -0.654 6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.292 0.446 5.594 1.00 0.00 H new TER 525 LEU A 38