USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=18 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 -171:sc= 0.0508 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.00887 X(o=0.06,f=-0.38) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.64 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.629 K(o=1.3,f=0.52) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.264 K(o=1.2,f=-2.4!) USER MOD Set 3.2: A 15 TYR OH : rot -12:sc= 0.896 USER MOD Set 4.1: A 1 SER OG : rot -150:sc= 0.0247 USER MOD Set 4.2: A 19 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00321) USER MOD Set 4.3: A 20 THR OG1 : rot 180:sc= 0.0263 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 45:sc= 0.416 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.496 USER MOD Single : A 6 HIS :FLIP no HD1:sc= -1.26 F(o=-2.4,f=-1.3) USER MOD Single : A 9 GLN : amide:sc= 0.0155 K(o=0.016,f=-0.52) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 23:sc= 0.179 USER MOD Single : A 25 THR OG1 : rot 5:sc= 0.339 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.0933 F(o=-1.3,f=-0.093) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -100:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.654 9.028 -5.631 1.00 0.00 N ATOM 2 CA SER A 1 -6.678 8.337 -4.768 1.00 0.00 C ATOM 3 C SER A 1 -6.218 9.238 -3.615 1.00 0.00 C ATOM 4 O SER A 1 -5.659 10.309 -3.856 1.00 0.00 O ATOM 5 CB SER A 1 -5.472 7.843 -5.586 1.00 0.00 C ATOM 6 OG SER A 1 -4.549 7.152 -4.768 1.00 0.00 O ATOM 0 H1 SER A 1 -7.946 8.394 -6.401 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.487 9.296 -5.068 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.218 9.883 -6.033 1.00 0.00 H new ATOM 0 HA SER A 1 -7.176 7.469 -4.337 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.816 7.187 -6.386 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.978 8.691 -6.060 1.00 0.00 H new ATOM 0 HG SER A 1 -3.645 7.261 -5.131 1.00 0.00 H new ATOM 14 N CYS A 2 -6.406 8.776 -2.369 1.00 0.00 N ATOM 15 CA CYS A 2 -5.826 9.376 -1.172 1.00 0.00 C ATOM 16 C CYS A 2 -4.285 9.375 -1.236 1.00 0.00 C ATOM 17 O CYS A 2 -3.678 8.470 -1.810 1.00 0.00 O ATOM 18 CB CYS A 2 -6.365 8.688 0.110 1.00 0.00 C ATOM 19 SG CYS A 2 -5.387 7.354 0.891 1.00 0.00 S ATOM 0 H CYS A 2 -6.979 7.956 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.136 10.420 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.516 9.465 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.347 8.278 -0.127 1.00 0.00 H new ATOM 24 N THR A 3 -3.662 10.382 -0.608 1.00 0.00 N ATOM 25 CA THR A 3 -2.231 10.427 -0.322 1.00 0.00 C ATOM 26 C THR A 3 -2.001 9.557 0.918 1.00 0.00 C ATOM 27 O THR A 3 -2.069 10.022 2.056 1.00 0.00 O ATOM 28 CB THR A 3 -1.734 11.873 -0.145 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.456 12.552 0.866 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.825 12.665 -1.457 1.00 0.00 C ATOM 0 H THR A 3 -4.159 11.209 -0.278 1.00 0.00 H new ATOM 0 HA THR A 3 -1.650 10.036 -1.157 1.00 0.00 H new ATOM 0 HB THR A 3 -0.688 11.807 0.155 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.549 11.970 1.649 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.466 13.681 -1.294 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.212 12.181 -2.217 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.862 12.696 -1.792 1.00 0.00 H new ATOM 38 N GLN A 4 -1.801 8.263 0.659 1.00 0.00 N ATOM 39 CA GLN A 4 -1.891 7.170 1.613 1.00 0.00 C ATOM 40 C GLN A 4 -0.659 7.169 2.524 1.00 0.00 C ATOM 41 O GLN A 4 0.458 7.244 2.018 1.00 0.00 O ATOM 42 CB GLN A 4 -2.034 5.891 0.783 1.00 0.00 C ATOM 43 CG GLN A 4 -2.014 4.531 1.455 1.00 0.00 C ATOM 44 CD GLN A 4 -3.022 4.409 2.585 1.00 0.00 C ATOM 45 OE1 GLN A 4 -2.814 4.925 3.681 1.00 0.00 O ATOM 46 NE2 GLN A 4 -4.119 3.706 2.322 1.00 0.00 N ATOM 0 H GLN A 4 -1.558 7.938 -0.277 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.747 7.263 2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.974 5.966 0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.233 5.896 0.043 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.217 3.762 0.710 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.014 4.340 1.846 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.252 3.295 1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.828 3.578 3.044 1.00 0.00 H new ATOM 55 N THR A 5 -0.838 7.110 3.855 1.00 0.00 N ATOM 56 CA THR A 5 0.255 7.251 4.810 1.00 0.00 C ATOM 57 C THR A 5 1.281 6.130 4.675 1.00 0.00 C ATOM 58 O THR A 5 1.073 5.110 4.014 1.00 0.00 O ATOM 59 CB THR A 5 -0.269 7.391 6.260 1.00 0.00 C ATOM 60 OG1 THR A 5 0.755 7.418 7.239 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.303 6.328 6.666 1.00 0.00 C ATOM 0 H THR A 5 -1.748 6.963 4.291 1.00 0.00 H new ATOM 0 HA THR A 5 0.775 8.178 4.568 1.00 0.00 H new ATOM 0 HB THR A 5 -0.764 8.362 6.237 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.355 7.509 8.129 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.617 6.500 7.696 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.169 6.393 6.007 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.857 5.337 6.583 1.00 0.00 H new ATOM 69 N HIS A 6 2.393 6.360 5.370 1.00 0.00 N ATOM 70 CA HIS A 6 3.412 5.356 5.624 1.00 0.00 C ATOM 71 C HIS A 6 2.765 4.237 6.439 1.00 0.00 C ATOM 72 O HIS A 6 2.109 4.504 7.446 1.00 0.00 O ATOM 73 CB HIS A 6 4.627 5.996 6.316 1.00 0.00 C ATOM 74 CG HIS A 6 5.759 5.062 6.710 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.046 3.744 6.428 1.00 0.00 N flip ATOM 76 CD2 HIS A 6 6.817 5.488 7.502 1.00 0.00 C flip ATOM 77 CE1 HIS A 6 7.242 3.352 7.018 1.00 0.00 C flip ATOM 78 NE2 HIS A 6 7.658 4.449 7.651 1.00 0.00 N flip ATOM 0 H HIS A 6 2.611 7.269 5.778 1.00 0.00 H new ATOM 0 HA HIS A 6 3.795 4.927 4.698 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.032 6.761 5.653 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.278 6.505 7.214 1.00 0.00 H new ATOM 0 HD2 HIS A 6 6.942 6.475 7.922 1.00 0.00 H new ATOM 0 HE1 HIS A 6 7.722 2.385 6.974 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.522 4.495 8.191 1.00 0.00 H new ATOM 86 N TRP A 7 2.884 3.011 5.914 1.00 0.00 N ATOM 87 CA TRP A 7 2.120 1.831 6.335 1.00 0.00 C ATOM 88 C TRP A 7 0.635 2.055 5.988 1.00 0.00 C ATOM 89 O TRP A 7 -0.076 2.749 6.714 1.00 0.00 O ATOM 90 CB TRP A 7 2.316 1.454 7.821 1.00 0.00 C ATOM 91 CG TRP A 7 3.700 1.097 8.299 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.278 -0.127 8.277 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.642 1.950 9.008 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.502 -0.090 8.921 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.782 1.178 9.386 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.625 3.305 9.393 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.860 1.737 10.101 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.675 3.872 10.147 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.797 3.089 10.495 1.00 0.00 C ATOM 0 H TRP A 7 3.538 2.807 5.158 1.00 0.00 H new ATOM 0 HA TRP A 7 2.505 0.971 5.787 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.963 2.291 8.424 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.663 0.608 8.037 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.846 -1.006 7.822 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.117 -0.895 9.037 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.789 3.925 9.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.724 1.137 10.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.620 4.905 10.458 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.606 3.525 11.062 1.00 0.00 H new ATOM 110 N GLY A 8 0.181 1.504 4.855 1.00 0.00 N ATOM 111 CA GLY A 8 -1.085 1.831 4.211 1.00 0.00 C ATOM 112 C GLY A 8 -1.212 0.951 2.978 1.00 0.00 C ATOM 113 O GLY A 8 -0.323 0.956 2.127 1.00 0.00 O ATOM 0 H GLY A 8 0.709 0.793 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.918 1.658 4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.113 2.885 3.934 1.00 0.00 H new ATOM 117 N GLN A 9 -2.293 0.163 2.902 1.00 0.00 N ATOM 118 CA GLN A 9 -2.434 -0.864 1.880 1.00 0.00 C ATOM 119 C GLN A 9 -2.541 -0.214 0.494 1.00 0.00 C ATOM 120 O GLN A 9 -3.066 0.890 0.353 1.00 0.00 O ATOM 121 CB GLN A 9 -3.593 -1.816 2.220 1.00 0.00 C ATOM 122 CG GLN A 9 -3.536 -3.106 1.386 1.00 0.00 C ATOM 123 CD GLN A 9 -4.497 -4.197 1.873 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.407 -3.938 2.658 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.274 -5.436 1.425 1.00 0.00 N ATOM 0 H GLN A 9 -3.083 0.224 3.544 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.542 -1.490 1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.558 -2.067 3.280 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.542 -1.311 2.043 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.767 -2.868 0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.518 -3.496 1.405 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.509 -5.613 0.774 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.869 -6.205 1.734 1.00 0.00 H new ATOM 134 N CYS A 10 -1.964 -0.884 -0.507 1.00 0.00 N ATOM 135 CA CYS A 10 -1.785 -0.399 -1.873 1.00 0.00 C ATOM 136 C CYS A 10 -1.886 -1.538 -2.908 1.00 0.00 C ATOM 137 O CYS A 10 -1.496 -1.350 -4.060 1.00 0.00 O ATOM 138 CB CYS A 10 -0.426 0.327 -1.953 1.00 0.00 C ATOM 139 SG CYS A 10 1.056 -0.690 -1.692 1.00 0.00 S ATOM 0 H CYS A 10 -1.592 -1.825 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.588 0.296 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.348 0.797 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.424 1.128 -1.214 1.00 0.00 H new ATOM 144 N GLY A 11 -2.407 -2.710 -2.510 1.00 0.00 N ATOM 145 CA GLY A 11 -2.571 -3.885 -3.352 1.00 0.00 C ATOM 146 C GLY A 11 -3.167 -5.028 -2.526 1.00 0.00 C ATOM 147 O GLY A 11 -2.730 -5.289 -1.404 1.00 0.00 O ATOM 0 H GLY A 11 -2.735 -2.861 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.223 -3.653 -4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.609 -4.185 -3.766 1.00 0.00 H new ATOM 151 N GLY A 12 -4.174 -5.699 -3.097 1.00 0.00 N ATOM 152 CA GLY A 12 -4.895 -6.803 -2.486 1.00 0.00 C ATOM 153 C GLY A 12 -6.215 -7.079 -3.206 1.00 0.00 C ATOM 154 O GLY A 12 -6.858 -6.153 -3.704 1.00 0.00 O ATOM 0 H GLY A 12 -4.516 -5.474 -4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.275 -7.699 -2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.092 -6.575 -1.439 1.00 0.00 H new ATOM 158 N ILE A 13 -6.629 -8.357 -3.236 1.00 0.00 N ATOM 159 CA ILE A 13 -7.878 -8.818 -3.835 1.00 0.00 C ATOM 160 C ILE A 13 -8.998 -8.643 -2.791 1.00 0.00 C ATOM 161 O ILE A 13 -9.562 -9.615 -2.289 1.00 0.00 O ATOM 162 CB ILE A 13 -7.725 -10.261 -4.383 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.501 -10.362 -5.325 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.992 -10.696 -5.147 1.00 0.00 C ATOM 165 CD1 ILE A 13 -6.186 -11.793 -5.780 1.00 0.00 C ATOM 0 H ILE A 13 -6.082 -9.116 -2.830 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.148 -8.223 -4.707 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.578 -10.923 -3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.679 -9.742 -6.204 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.628 -9.952 -4.817 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.860 -11.711 -5.522 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.850 -10.665 -4.476 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.162 -10.019 -5.984 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.316 -11.783 -6.437 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.976 -12.414 -4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.042 -12.201 -6.318 1.00 0.00 H new ATOM 177 N GLY A 14 -9.271 -7.380 -2.434 1.00 0.00 N ATOM 178 CA GLY A 14 -10.183 -7.028 -1.317 1.00 0.00 C ATOM 179 C GLY A 14 -10.191 -5.504 -1.171 1.00 0.00 C ATOM 180 O GLY A 14 -11.217 -4.862 -1.394 1.00 0.00 O ATOM 0 H GLY A 14 -8.871 -6.569 -2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.189 -7.396 -1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.850 -7.497 -0.391 1.00 0.00 H new ATOM 184 N TYR A 15 -9.025 -4.933 -0.819 1.00 0.00 N ATOM 185 CA TYR A 15 -8.776 -3.497 -0.741 1.00 0.00 C ATOM 186 C TYR A 15 -8.756 -2.913 -2.159 1.00 0.00 C ATOM 187 O TYR A 15 -7.968 -3.350 -2.999 1.00 0.00 O ATOM 188 CB TYR A 15 -7.445 -3.260 -0.007 1.00 0.00 C ATOM 189 CG TYR A 15 -7.007 -1.806 0.133 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.217 -1.205 -0.875 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.311 -1.077 1.307 1.00 0.00 C ATOM 192 CE1 TYR A 15 -5.782 0.128 -0.733 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.851 0.250 1.460 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.136 0.870 0.413 1.00 0.00 C ATOM 195 OH TYR A 15 -5.778 2.183 0.514 1.00 0.00 O ATOM 0 H TYR A 15 -8.205 -5.487 -0.573 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.566 -2.996 -0.182 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.521 -3.693 0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.661 -3.806 -0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.947 -1.769 -1.755 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.897 -1.537 2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.176 0.582 -1.503 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -7.046 0.788 2.376 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.123 2.398 -0.183 1.00 0.00 H new ATOM 205 N SER A 16 -9.631 -1.930 -2.411 1.00 0.00 N ATOM 206 CA SER A 16 -9.778 -1.234 -3.682 1.00 0.00 C ATOM 207 C SER A 16 -9.775 0.272 -3.399 1.00 0.00 C ATOM 208 O SER A 16 -10.818 0.925 -3.445 1.00 0.00 O ATOM 209 CB SER A 16 -11.052 -1.713 -4.402 1.00 0.00 C ATOM 210 OG SER A 16 -10.982 -3.096 -4.688 1.00 0.00 O ATOM 0 H SER A 16 -10.279 -1.589 -1.701 1.00 0.00 H new ATOM 0 HA SER A 16 -8.950 -1.455 -4.356 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.924 -1.510 -3.780 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.184 -1.153 -5.328 1.00 0.00 H new ATOM 0 HG SER A 16 -11.803 -3.378 -5.144 1.00 0.00 H new ATOM 216 N GLY A 17 -8.586 0.808 -3.085 1.00 0.00 N ATOM 217 CA GLY A 17 -8.372 2.202 -2.719 1.00 0.00 C ATOM 218 C GLY A 17 -6.952 2.662 -3.047 1.00 0.00 C ATOM 219 O GLY A 17 -6.246 2.041 -3.844 1.00 0.00 O ATOM 0 H GLY A 17 -7.725 0.260 -3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.089 2.831 -3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.559 2.331 -1.653 1.00 0.00 H new ATOM 223 N CYS A 18 -6.555 3.778 -2.422 1.00 0.00 N ATOM 224 CA CYS A 18 -5.276 4.446 -2.576 1.00 0.00 C ATOM 225 C CYS A 18 -4.057 3.520 -2.548 1.00 0.00 C ATOM 226 O CYS A 18 -3.767 2.902 -1.526 1.00 0.00 O ATOM 227 CB CYS A 18 -5.144 5.620 -1.591 1.00 0.00 C ATOM 228 SG CYS A 18 -5.933 5.572 0.043 1.00 0.00 S ATOM 0 H CYS A 18 -7.161 4.260 -1.758 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.277 4.846 -3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.078 5.777 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.522 6.507 -2.101 1.00 0.00 H new ATOM 233 N LYS A 19 -3.330 3.505 -3.675 1.00 0.00 N ATOM 234 CA LYS A 19 -2.000 2.927 -3.832 1.00 0.00 C ATOM 235 C LYS A 19 -0.884 3.983 -3.752 1.00 0.00 C ATOM 236 O LYS A 19 0.261 3.623 -3.481 1.00 0.00 O ATOM 237 CB LYS A 19 -1.904 2.057 -5.106 1.00 0.00 C ATOM 238 CG LYS A 19 -1.955 2.806 -6.448 1.00 0.00 C ATOM 239 CD LYS A 19 -3.394 3.184 -6.850 1.00 0.00 C ATOM 240 CE LYS A 19 -3.593 4.696 -7.017 1.00 0.00 C ATOM 241 NZ LYS A 19 -2.813 5.241 -8.142 1.00 0.00 N ATOM 0 H LYS A 19 -3.677 3.918 -4.541 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.841 2.263 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.973 1.492 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.718 1.332 -5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.349 3.710 -6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.514 2.184 -7.226 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.647 2.684 -7.785 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.086 2.814 -6.093 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.651 4.906 -7.176 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.302 5.203 -6.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.031 6.251 -8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.798 5.126 -7.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.059 4.731 -9.014 1.00 0.00 H new ATOM 255 N THR A 20 -1.208 5.268 -3.982 1.00 0.00 N ATOM 256 CA THR A 20 -0.295 6.407 -3.929 1.00 0.00 C ATOM 257 C THR A 20 0.183 6.649 -2.486 1.00 0.00 C ATOM 258 O THR A 20 -0.381 7.470 -1.764 1.00 0.00 O ATOM 259 CB THR A 20 -0.983 7.649 -4.541 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.448 7.355 -5.846 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.035 8.856 -4.626 1.00 0.00 C ATOM 0 H THR A 20 -2.160 5.546 -4.220 1.00 0.00 H new ATOM 0 HA THR A 20 0.595 6.195 -4.521 1.00 0.00 H new ATOM 0 HB THR A 20 -1.814 7.905 -3.883 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.884 8.147 -6.224 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.563 9.704 -5.062 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.310 9.119 -3.626 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.822 8.602 -5.250 1.00 0.00 H new ATOM 269 N CYS A 21 1.255 5.945 -2.093 1.00 0.00 N ATOM 270 CA CYS A 21 2.013 6.117 -0.851 1.00 0.00 C ATOM 271 C CYS A 21 2.538 7.561 -0.733 1.00 0.00 C ATOM 272 O CYS A 21 2.861 8.181 -1.747 1.00 0.00 O ATOM 273 CB CYS A 21 3.163 5.104 -0.877 1.00 0.00 C ATOM 274 SG CYS A 21 2.636 3.381 -1.088 1.00 0.00 S ATOM 0 H CYS A 21 1.636 5.196 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 21 1.380 5.942 0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.843 5.365 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.727 5.188 0.052 1.00 0.00 H new ATOM 279 N THR A 22 2.612 8.106 0.493 1.00 0.00 N ATOM 280 CA THR A 22 2.996 9.500 0.732 1.00 0.00 C ATOM 281 C THR A 22 4.505 9.684 0.495 1.00 0.00 C ATOM 282 O THR A 22 5.245 8.710 0.350 1.00 0.00 O ATOM 283 CB THR A 22 2.546 9.940 2.143 1.00 0.00 C ATOM 284 OG1 THR A 22 2.679 11.340 2.297 1.00 0.00 O ATOM 285 CG2 THR A 22 3.311 9.234 3.271 1.00 0.00 C ATOM 0 H THR A 22 2.406 7.587 1.346 1.00 0.00 H new ATOM 0 HA THR A 22 2.487 10.151 0.022 1.00 0.00 H new ATOM 0 HB THR A 22 1.499 9.650 2.225 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.388 11.599 3.196 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.946 9.588 4.235 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.156 8.158 3.198 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.375 9.454 3.182 1.00 0.00 H new ATOM 293 N SER A 23 4.965 10.941 0.456 1.00 0.00 N ATOM 294 CA SER A 23 6.375 11.287 0.286 1.00 0.00 C ATOM 295 C SER A 23 7.220 10.687 1.422 1.00 0.00 C ATOM 296 O SER A 23 6.966 10.962 2.595 1.00 0.00 O ATOM 297 CB SER A 23 6.541 12.812 0.178 1.00 0.00 C ATOM 298 OG SER A 23 6.073 13.477 1.335 1.00 0.00 O ATOM 0 H SER A 23 4.357 11.755 0.543 1.00 0.00 H new ATOM 0 HA SER A 23 6.740 10.854 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.593 13.052 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.998 13.175 -0.694 1.00 0.00 H new ATOM 0 HG SER A 23 6.080 12.857 2.094 1.00 0.00 H new ATOM 304 N GLY A 24 8.189 9.832 1.058 1.00 0.00 N ATOM 305 CA GLY A 24 8.956 8.989 1.970 1.00 0.00 C ATOM 306 C GLY A 24 8.735 7.499 1.678 1.00 0.00 C ATOM 307 O GLY A 24 9.679 6.715 1.777 1.00 0.00 O ATOM 0 H GLY A 24 8.465 9.709 0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.016 9.225 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.667 9.206 2.998 1.00 0.00 H new ATOM 311 N THR A 25 7.493 7.109 1.340 1.00 0.00 N ATOM 312 CA THR A 25 7.070 5.726 1.110 1.00 0.00 C ATOM 313 C THR A 25 6.703 5.469 -0.357 1.00 0.00 C ATOM 314 O THR A 25 6.199 6.347 -1.057 1.00 0.00 O ATOM 315 CB THR A 25 5.920 5.337 2.047 1.00 0.00 C ATOM 316 OG1 THR A 25 4.856 6.269 2.007 1.00 0.00 O ATOM 317 CG2 THR A 25 6.451 5.217 3.476 1.00 0.00 C ATOM 0 H THR A 25 6.732 7.777 1.216 1.00 0.00 H new ATOM 0 HA THR A 25 7.924 5.088 1.340 1.00 0.00 H new ATOM 0 HB THR A 25 5.524 4.380 1.708 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.035 6.940 1.315 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.636 4.941 4.145 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.226 4.452 3.513 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.870 6.173 3.790 1.00 0.00 H new ATOM 325 N THR A 26 6.963 4.228 -0.790 1.00 0.00 N ATOM 326 CA THR A 26 6.558 3.628 -2.061 1.00 0.00 C ATOM 327 C THR A 26 5.856 2.285 -1.795 1.00 0.00 C ATOM 328 O THR A 26 6.047 1.672 -0.745 1.00 0.00 O ATOM 329 CB THR A 26 7.771 3.473 -3.001 1.00 0.00 C ATOM 330 OG1 THR A 26 8.780 2.682 -2.403 1.00 0.00 O ATOM 331 CG2 THR A 26 8.361 4.833 -3.401 1.00 0.00 C ATOM 0 H THR A 26 7.499 3.575 -0.219 1.00 0.00 H new ATOM 0 HA THR A 26 5.850 4.285 -2.566 1.00 0.00 H new ATOM 0 HB THR A 26 7.408 2.975 -3.900 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.537 2.597 -3.019 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.213 4.679 -4.063 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.602 5.421 -3.917 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.687 5.365 -2.507 1.00 0.00 H new ATOM 339 N CYS A 27 5.031 1.826 -2.748 1.00 0.00 N ATOM 340 CA CYS A 27 4.207 0.629 -2.602 1.00 0.00 C ATOM 341 C CYS A 27 5.059 -0.640 -2.783 1.00 0.00 C ATOM 342 O CYS A 27 5.442 -0.983 -3.901 1.00 0.00 O ATOM 343 CB CYS A 27 3.009 0.702 -3.566 1.00 0.00 C ATOM 344 SG CYS A 27 1.927 -0.756 -3.540 1.00 0.00 S ATOM 0 H CYS A 27 4.920 2.286 -3.652 1.00 0.00 H new ATOM 0 HA CYS A 27 3.801 0.578 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.416 1.583 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.384 0.842 -4.580 1.00 0.00 H new ATOM 349 N GLN A 28 5.337 -1.328 -1.664 1.00 0.00 N ATOM 350 CA GLN A 28 6.099 -2.573 -1.554 1.00 0.00 C ATOM 351 C GLN A 28 5.154 -3.779 -1.526 1.00 0.00 C ATOM 352 O GLN A 28 4.169 -3.781 -0.793 1.00 0.00 O ATOM 353 CB GLN A 28 6.954 -2.536 -0.265 1.00 0.00 C ATOM 354 CG GLN A 28 8.437 -2.226 -0.496 1.00 0.00 C ATOM 355 CD GLN A 28 8.685 -1.117 -1.494 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.018 -1.354 -2.654 1.00 0.00 O ATOM 357 NE2 GLN A 28 8.557 0.110 -1.014 1.00 0.00 N ATOM 0 H GLN A 28 5.011 -1.004 -0.753 1.00 0.00 H new ATOM 0 HA GLN A 28 6.752 -2.671 -2.421 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.540 -1.787 0.409 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.871 -3.499 0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.893 -1.953 0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.937 -3.131 -0.842 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.278 0.251 -0.043 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.738 0.914 -1.615 1.00 0.00 H new ATOM 366 N TYR A 29 5.495 -4.820 -2.298 1.00 0.00 N ATOM 367 CA TYR A 29 4.795 -6.101 -2.365 1.00 0.00 C ATOM 368 C TYR A 29 5.436 -7.084 -1.377 1.00 0.00 C ATOM 369 O TYR A 29 6.662 -7.209 -1.350 1.00 0.00 O ATOM 370 CB TYR A 29 4.868 -6.630 -3.809 1.00 0.00 C ATOM 371 CG TYR A 29 4.198 -7.977 -4.042 1.00 0.00 C ATOM 372 CD1 TYR A 29 4.926 -9.173 -3.844 1.00 0.00 C ATOM 373 CD2 TYR A 29 2.868 -8.041 -4.517 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.335 -10.420 -4.132 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.287 -9.287 -4.831 1.00 0.00 C ATOM 376 CZ TYR A 29 3.023 -10.479 -4.646 1.00 0.00 C ATOM 377 OH TYR A 29 2.478 -11.688 -4.970 1.00 0.00 O ATOM 0 H TYR A 29 6.303 -4.786 -2.919 1.00 0.00 H new ATOM 0 HA TYR A 29 3.747 -5.981 -2.090 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.410 -5.895 -4.471 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.916 -6.709 -4.097 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.939 -9.131 -3.471 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.296 -7.133 -4.640 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.888 -11.332 -3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.278 -9.330 -5.213 1.00 0.00 H new ATOM 0 HH TYR A 29 2.856 -12.383 -4.392 1.00 0.00 H new ATOM 387 N SER A 30 4.611 -7.803 -0.597 1.00 0.00 N ATOM 388 CA SER A 30 5.039 -8.905 0.255 1.00 0.00 C ATOM 389 C SER A 30 4.458 -10.189 -0.347 1.00 0.00 C ATOM 390 O SER A 30 5.169 -10.917 -1.040 1.00 0.00 O ATOM 391 CB SER A 30 4.602 -8.656 1.711 1.00 0.00 C ATOM 392 OG SER A 30 5.243 -7.510 2.232 1.00 0.00 O ATOM 0 H SER A 30 3.608 -7.624 -0.546 1.00 0.00 H new ATOM 0 HA SER A 30 6.125 -8.996 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.521 -8.526 1.755 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.844 -9.525 2.323 1.00 0.00 H new ATOM 0 HG SER A 30 4.953 -7.365 3.157 1.00 0.00 H new ATOM 398 N ASN A 31 3.172 -10.454 -0.080 1.00 0.00 N ATOM 399 CA ASN A 31 2.364 -11.495 -0.719 1.00 0.00 C ATOM 400 C ASN A 31 1.326 -10.902 -1.690 1.00 0.00 C ATOM 401 O ASN A 31 1.207 -9.683 -1.824 1.00 0.00 O ATOM 402 CB ASN A 31 1.810 -12.471 0.333 1.00 0.00 C ATOM 403 CG ASN A 31 0.857 -11.796 1.309 1.00 0.00 C ATOM 404 OD1 ASN A 31 -0.411 -11.710 0.920 1.00 0.00 O flip ATOM 405 ND2 ASN A 31 1.259 -11.357 2.384 1.00 0.00 N flip ATOM 0 H ASN A 31 2.647 -9.925 0.617 1.00 0.00 H new ATOM 0 HA ASN A 31 2.999 -12.102 -1.364 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.292 -13.287 -0.170 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.639 -12.913 0.886 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.243 -11.448 2.636 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.609 -10.901 3.024 1.00 0.00 H new ATOM 412 N ASP A 32 0.574 -11.786 -2.363 1.00 0.00 N ATOM 413 CA ASP A 32 -0.485 -11.472 -3.324 1.00 0.00 C ATOM 414 C ASP A 32 -1.504 -10.474 -2.753 1.00 0.00 C ATOM 415 O ASP A 32 -1.761 -9.432 -3.355 1.00 0.00 O ATOM 416 CB ASP A 32 -1.167 -12.787 -3.755 1.00 0.00 C ATOM 417 CG ASP A 32 -2.330 -12.595 -4.735 1.00 0.00 C ATOM 418 OD1 ASP A 32 -2.283 -11.700 -5.577 1.00 0.00 O ATOM 419 OD2 ASP A 32 -3.371 -13.466 -4.599 1.00 0.00 O ATOM 0 H ASP A 32 0.698 -12.791 -2.242 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.041 -10.987 -4.194 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.422 -13.437 -4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.535 -13.301 -2.867 1.00 0.00 H new ATOM 425 N TYR A 33 -2.089 -10.818 -1.601 1.00 0.00 N ATOM 426 CA TYR A 33 -3.171 -10.082 -0.958 1.00 0.00 C ATOM 427 C TYR A 33 -2.678 -8.824 -0.225 1.00 0.00 C ATOM 428 O TYR A 33 -3.463 -7.896 -0.048 1.00 0.00 O ATOM 429 CB TYR A 33 -3.942 -11.018 -0.009 1.00 0.00 C ATOM 430 CG TYR A 33 -4.532 -12.241 -0.696 1.00 0.00 C ATOM 431 CD1 TYR A 33 -5.779 -12.150 -1.355 1.00 0.00 C ATOM 432 CD2 TYR A 33 -3.783 -13.438 -0.781 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.283 -13.253 -2.076 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.279 -14.535 -1.515 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.529 -14.443 -2.166 1.00 0.00 C ATOM 436 OH TYR A 33 -6.009 -15.500 -2.886 1.00 0.00 O ATOM 0 H TYR A 33 -1.809 -11.646 -1.076 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.844 -9.729 -1.739 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.272 -11.347 0.785 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.747 -10.456 0.466 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.348 -11.233 -1.306 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.828 -13.512 -0.282 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.246 -13.187 -2.559 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.703 -15.446 -1.579 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.368 -16.240 -2.848 1.00 0.00 H new ATOM 446 N TYR A 34 -1.419 -8.805 0.245 1.00 0.00 N ATOM 447 CA TYR A 34 -0.841 -7.718 1.030 1.00 0.00 C ATOM 448 C TYR A 34 0.306 -7.034 0.271 1.00 0.00 C ATOM 449 O TYR A 34 1.435 -7.525 0.299 1.00 0.00 O ATOM 450 CB TYR A 34 -0.393 -8.263 2.403 1.00 0.00 C ATOM 451 CG TYR A 34 -0.129 -7.187 3.445 1.00 0.00 C ATOM 452 CD1 TYR A 34 -1.216 -6.468 3.994 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.178 -6.956 3.931 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.006 -5.566 5.057 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.387 -6.060 5.002 1.00 0.00 C ATOM 456 CZ TYR A 34 0.290 -5.390 5.587 1.00 0.00 C ATOM 457 OH TYR A 34 0.480 -4.588 6.674 1.00 0.00 O ATOM 0 H TYR A 34 -0.764 -9.569 0.081 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.596 -6.950 1.198 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.160 -8.939 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.513 -8.853 2.269 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.210 -6.610 3.598 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.018 -7.466 3.482 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.837 -5.010 5.466 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.386 -5.887 5.374 1.00 0.00 H new ATOM 0 HH TYR A 34 1.440 -4.461 6.823 1.00 0.00 H new ATOM 467 N SER A 35 0.027 -5.875 -0.348 1.00 0.00 N ATOM 468 CA SER A 35 1.036 -4.889 -0.742 1.00 0.00 C ATOM 469 C SER A 35 0.831 -3.634 0.125 1.00 0.00 C ATOM 470 O SER A 35 -0.297 -3.157 0.236 1.00 0.00 O ATOM 471 CB SER A 35 0.918 -4.571 -2.242 1.00 0.00 C ATOM 472 OG SER A 35 2.012 -3.799 -2.683 1.00 0.00 O ATOM 0 H SER A 35 -0.924 -5.596 -0.591 1.00 0.00 H new ATOM 0 HA SER A 35 2.041 -5.279 -0.582 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.870 -5.499 -2.811 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.011 -4.033 -2.431 1.00 0.00 H new ATOM 0 HG SER A 35 1.748 -2.856 -2.732 1.00 0.00 H new ATOM 478 N GLN A 36 1.903 -3.119 0.751 1.00 0.00 N ATOM 479 CA GLN A 36 1.874 -2.039 1.741 1.00 0.00 C ATOM 480 C GLN A 36 2.886 -0.930 1.404 1.00 0.00 C ATOM 481 O GLN A 36 3.957 -1.200 0.865 1.00 0.00 O ATOM 482 CB GLN A 36 2.163 -2.636 3.130 1.00 0.00 C ATOM 483 CG GLN A 36 1.969 -1.607 4.256 1.00 0.00 C ATOM 484 CD GLN A 36 2.186 -2.197 5.650 1.00 0.00 C ATOM 485 OE1 GLN A 36 2.970 -3.128 5.826 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.495 -1.652 6.655 1.00 0.00 N ATOM 0 H GLN A 36 2.848 -3.460 0.571 1.00 0.00 H new ATOM 0 HA GLN A 36 0.886 -1.578 1.732 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.505 -3.488 3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.186 -3.012 3.156 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.661 -0.779 4.107 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.962 -1.195 4.195 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.853 -0.881 6.473 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.609 -2.007 7.604 1.00 0.00 H new ATOM 495 N CYS A 37 2.549 0.316 1.770 1.00 0.00 N ATOM 496 CA CYS A 37 3.390 1.504 1.645 1.00 0.00 C ATOM 497 C CYS A 37 4.527 1.482 2.672 1.00 0.00 C ATOM 498 O CYS A 37 4.257 1.517 3.869 1.00 0.00 O ATOM 499 CB CYS A 37 2.520 2.757 1.832 1.00 0.00 C ATOM 500 SG CYS A 37 1.370 3.062 0.470 1.00 0.00 S ATOM 0 H CYS A 37 1.639 0.527 2.180 1.00 0.00 H new ATOM 0 HA CYS A 37 3.842 1.518 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.953 2.659 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.170 3.625 1.947 1.00 0.00 H new ATOM 505 N LEU A 38 5.783 1.426 2.201 1.00 0.00 N ATOM 506 CA LEU A 38 6.994 1.278 3.009 1.00 0.00 C ATOM 507 C LEU A 38 8.154 2.074 2.389 1.00 0.00 C ATOM 508 O LEU A 38 8.201 2.183 1.143 1.00 0.00 O ATOM 509 CB LEU A 38 7.370 -0.215 3.130 1.00 0.00 C ATOM 510 CG LEU A 38 6.314 -1.096 3.831 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.751 -2.568 3.788 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.086 -0.683 5.297 1.00 0.00 C ATOM 513 OXT LEU A 38 8.996 2.553 3.180 1.00 0.00 O ATOM 0 H LEU A 38 5.986 1.486 1.203 1.00 0.00 H new ATOM 0 HA LEU A 38 6.800 1.673 4.006 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.548 -0.612 2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.310 -0.295 3.677 1.00 0.00 H new ATOM 0 HG LEU A 38 5.376 -0.959 3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.002 -3.185 4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.854 -2.887 2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.708 -2.679 4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.335 -1.333 5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.021 -0.774 5.850 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.741 0.350 5.334 1.00 0.00 H new TER 525 LEU A 38