USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 4 ASN : amide:sc= -0.398 K(o=-0.17,f=-0.73) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 167:sc= 0.231 (180deg=0) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0285 (180deg=-0.0285) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0887 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0466 USER MOD Single : A 9 THR OG1 : rot -150:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0484 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-2.2) USER MOD Single : A 22 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.31) USER MOD Single : A 23 THR OG1 : rot 170:sc= -0.0433 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= -0.127 (180deg=-0.846) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.76! K(o=-1.8!,f=0.22) USER MOD Single : A 31 LYS NZ :NH3+ -159:sc= -0.0614 (180deg=-0.448) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.328 1.249 0.776 1.00 20.00 N HETATM 2 CA PCA A 1 1.030 1.839 0.793 1.00 20.00 C HETATM 3 CB PCA A 1 1.931 0.621 0.991 1.00 20.00 C HETATM 4 CG PCA A 1 1.036 -0.273 1.871 1.00 20.00 C HETATM 5 CD PCA A 1 -0.369 0.085 1.362 1.00 20.00 C HETATM 6 OE PCA A 1 -1.347 -0.625 1.495 1.00 20.00 O HETATM 7 C PCA A 1 1.383 2.694 -0.424 1.00 20.00 C HETATM 8 O PCA A 1 0.759 2.621 -1.464 1.00 20.00 O HETATM 0 H2 PCA A 1 -0.474 0.688 1.640 1.00 20.00 H new HETATM 0 HA PCA A 1 1.143 2.581 1.584 1.00 20.00 H new HETATM 0 HB2 PCA A 1 2.189 0.142 0.046 1.00 20.00 H new HETATM 0 HB3 PCA A 1 2.868 0.878 1.485 1.00 20.00 H new HETATM 0 HG2 PCA A 1 1.261 -1.331 1.739 1.00 20.00 H new HETATM 0 HG3 PCA A 1 1.155 -0.052 2.932 1.00 20.00 H new ATOM 15 N PHE A 2 2.394 3.492 -0.229 1.00 20.00 N ATOM 16 CA PHE A 2 2.881 4.405 -1.300 1.00 20.00 C ATOM 17 C PHE A 2 3.985 3.742 -2.139 1.00 20.00 C ATOM 18 O PHE A 2 4.729 2.919 -1.643 1.00 20.00 O ATOM 19 CB PHE A 2 3.431 5.667 -0.640 1.00 20.00 C ATOM 20 CG PHE A 2 2.406 6.258 0.341 1.00 20.00 C ATOM 21 CD1 PHE A 2 1.216 6.790 -0.109 1.00 20.00 C ATOM 22 CD2 PHE A 2 2.672 6.267 1.702 1.00 20.00 C ATOM 23 CE1 PHE A 2 0.303 7.325 0.776 1.00 20.00 C ATOM 24 CE2 PHE A 2 1.760 6.804 2.592 1.00 20.00 C ATOM 25 CZ PHE A 2 0.574 7.333 2.126 1.00 20.00 C ATOM 0 H PHE A 2 2.914 3.551 0.646 1.00 20.00 H new ATOM 0 HA PHE A 2 2.053 4.645 -1.967 1.00 20.00 H new ATOM 0 HB2 PHE A 2 4.355 5.434 -0.111 1.00 20.00 H new ATOM 0 HB3 PHE A 2 3.678 6.405 -1.404 1.00 20.00 H new ATOM 0 HD1 PHE A 2 0.996 6.788 -1.166 1.00 20.00 H new ATOM 0 HD2 PHE A 2 3.599 5.851 2.070 1.00 20.00 H new ATOM 0 HE1 PHE A 2 -0.625 7.738 0.410 1.00 20.00 H new ATOM 0 HE2 PHE A 2 1.976 6.809 3.650 1.00 20.00 H new ATOM 0 HZ PHE A 2 -0.140 7.753 2.819 1.00 20.00 H new ATOM 35 N THR A 3 4.059 4.116 -3.392 1.00 20.00 N ATOM 36 CA THR A 3 5.097 3.548 -4.304 1.00 20.00 C ATOM 37 C THR A 3 5.793 4.748 -4.957 1.00 20.00 C ATOM 38 O THR A 3 5.162 5.760 -5.187 1.00 20.00 O ATOM 39 CB THR A 3 4.418 2.664 -5.370 1.00 20.00 C ATOM 40 OG1 THR A 3 3.448 3.515 -5.961 1.00 20.00 O ATOM 41 CG2 THR A 3 3.604 1.533 -4.725 1.00 20.00 C ATOM 0 H THR A 3 3.437 4.798 -3.826 1.00 20.00 H new ATOM 0 HA THR A 3 5.815 2.926 -3.770 1.00 20.00 H new ATOM 0 HB THR A 3 5.166 2.242 -6.042 1.00 20.00 H new ATOM 0 HG1 THR A 3 2.966 3.026 -6.660 1.00 20.00 H new ATOM 0 HG21 THR A 3 3.139 0.929 -5.504 1.00 20.00 H new ATOM 0 HG22 THR A 3 4.264 0.906 -4.126 1.00 20.00 H new ATOM 0 HG23 THR A 3 2.830 1.960 -4.087 1.00 20.00 H new ATOM 49 N ASN A 4 7.062 4.620 -5.248 1.00 20.00 N ATOM 50 CA ASN A 4 7.801 5.761 -5.882 1.00 20.00 C ATOM 51 C ASN A 4 7.553 5.818 -7.394 1.00 20.00 C ATOM 52 O ASN A 4 8.411 6.200 -8.165 1.00 20.00 O ATOM 53 CB ASN A 4 9.300 5.590 -5.614 1.00 20.00 C ATOM 54 CG ASN A 4 10.031 6.890 -5.979 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.874 7.906 -5.333 1.00 20.00 O ATOM 56 ND2 ASN A 4 10.839 6.901 -7.005 1.00 20.00 N ATOM 0 H ASN A 4 7.618 3.782 -5.077 1.00 20.00 H new ATOM 0 HA ASN A 4 7.439 6.693 -5.448 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.468 5.347 -4.565 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.694 4.760 -6.201 1.00 20.00 H new ATOM 0 HD21 ASN A 4 11.331 7.758 -7.257 1.00 20.00 H new ATOM 0 HD22 ASN A 4 10.978 6.053 -7.554 1.00 20.00 H new ATOM 63 N VAL A 5 6.373 5.431 -7.782 1.00 20.00 N ATOM 64 CA VAL A 5 6.020 5.442 -9.221 1.00 20.00 C ATOM 65 C VAL A 5 5.182 6.675 -9.570 1.00 20.00 C ATOM 66 O VAL A 5 4.114 6.842 -9.023 1.00 20.00 O ATOM 67 CB VAL A 5 5.254 4.137 -9.503 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.700 4.118 -10.924 1.00 20.00 C ATOM 69 CG2 VAL A 5 6.196 2.937 -9.332 1.00 20.00 C ATOM 0 H VAL A 5 5.635 5.106 -7.158 1.00 20.00 H new ATOM 0 HA VAL A 5 6.914 5.497 -9.842 1.00 20.00 H new ATOM 0 HB VAL A 5 4.425 4.078 -8.797 1.00 20.00 H new ATOM 0 HG11 VAL A 5 4.164 3.184 -11.093 1.00 20.00 H new ATOM 0 HG12 VAL A 5 4.018 4.957 -11.060 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.521 4.199 -11.636 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.651 2.015 -9.532 1.00 20.00 H new ATOM 0 HG22 VAL A 5 7.028 3.025 -10.030 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.579 2.918 -8.312 1.00 20.00 H new ATOM 79 N SER A 6 5.653 7.523 -10.452 1.00 20.00 N ATOM 80 CA SER A 6 4.828 8.715 -10.786 1.00 20.00 C ATOM 81 C SER A 6 3.694 8.252 -11.695 1.00 20.00 C ATOM 82 O SER A 6 3.761 7.181 -12.267 1.00 20.00 O ATOM 83 CB SER A 6 5.687 9.748 -11.506 1.00 20.00 C ATOM 84 OG SER A 6 4.819 10.868 -11.626 1.00 20.00 O ATOM 0 H SER A 6 6.545 7.443 -10.940 1.00 20.00 H new ATOM 0 HA SER A 6 4.427 9.173 -9.882 1.00 20.00 H new ATOM 0 HB2 SER A 6 6.584 9.993 -10.937 1.00 20.00 H new ATOM 0 HB3 SER A 6 6.017 9.388 -12.481 1.00 20.00 H new ATOM 0 HG SER A 6 5.288 11.598 -12.082 1.00 20.00 H new ATOM 90 N CYS A 7 2.679 9.062 -11.810 1.00 20.00 N ATOM 91 CA CYS A 7 1.538 8.662 -12.679 1.00 20.00 C ATOM 92 C CYS A 7 0.711 9.857 -13.144 1.00 20.00 C ATOM 93 O CYS A 7 0.966 10.994 -12.801 1.00 20.00 O ATOM 94 CB CYS A 7 0.667 7.741 -11.882 1.00 20.00 C ATOM 95 SG CYS A 7 0.147 8.502 -10.326 1.00 20.00 S ATOM 0 H CYS A 7 2.590 9.968 -11.349 1.00 20.00 H new ATOM 0 HA CYS A 7 1.932 8.180 -13.574 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.212 7.472 -12.468 1.00 20.00 H new ATOM 0 HB3 CYS A 7 1.207 6.817 -11.674 1.00 20.00 H new ATOM 100 N THR A 8 -0.270 9.514 -13.930 1.00 20.00 N ATOM 101 CA THR A 8 -1.219 10.510 -14.506 1.00 20.00 C ATOM 102 C THR A 8 -2.639 9.907 -14.469 1.00 20.00 C ATOM 103 O THR A 8 -3.603 10.608 -14.229 1.00 20.00 O ATOM 104 CB THR A 8 -0.793 10.819 -15.951 1.00 20.00 C ATOM 105 OG1 THR A 8 -0.770 9.553 -16.595 1.00 20.00 O ATOM 106 CG2 THR A 8 0.670 11.269 -16.014 1.00 20.00 C ATOM 0 H THR A 8 -0.460 8.551 -14.207 1.00 20.00 H new ATOM 0 HA THR A 8 -1.212 11.437 -13.933 1.00 20.00 H new ATOM 0 HB THR A 8 -1.452 11.577 -16.374 1.00 20.00 H new ATOM 0 HG1 THR A 8 -0.506 9.667 -17.532 1.00 20.00 H new ATOM 0 HG21 THR A 8 0.942 11.480 -17.048 1.00 20.00 H new ATOM 0 HG22 THR A 8 0.800 12.170 -15.414 1.00 20.00 H new ATOM 0 HG23 THR A 8 1.311 10.478 -15.625 1.00 20.00 H new ATOM 114 N THR A 9 -2.716 8.622 -14.713 1.00 20.00 N ATOM 115 CA THR A 9 -4.015 7.882 -14.710 1.00 20.00 C ATOM 116 C THR A 9 -3.962 6.778 -13.635 1.00 20.00 C ATOM 117 O THR A 9 -2.988 6.064 -13.502 1.00 20.00 O ATOM 118 CB THR A 9 -4.237 7.253 -16.092 1.00 20.00 C ATOM 119 OG1 THR A 9 -3.090 6.442 -16.299 1.00 20.00 O ATOM 120 CG2 THR A 9 -4.158 8.293 -17.220 1.00 20.00 C ATOM 0 H THR A 9 -1.906 8.038 -14.921 1.00 20.00 H new ATOM 0 HA THR A 9 -4.835 8.564 -14.488 1.00 20.00 H new ATOM 0 HB THR A 9 -5.206 6.755 -16.112 1.00 20.00 H new ATOM 0 HG1 THR A 9 -2.895 6.389 -17.258 1.00 20.00 H new ATOM 0 HG21 THR A 9 -4.321 7.802 -18.179 1.00 20.00 H new ATOM 0 HG22 THR A 9 -4.923 9.054 -17.067 1.00 20.00 H new ATOM 0 HG23 THR A 9 -3.174 8.761 -17.215 1.00 20.00 H new ATOM 128 N SER A 10 -5.023 6.650 -12.885 1.00 20.00 N ATOM 129 CA SER A 10 -5.078 5.611 -11.802 1.00 20.00 C ATOM 130 C SER A 10 -4.877 4.150 -12.250 1.00 20.00 C ATOM 131 O SER A 10 -4.493 3.308 -11.461 1.00 20.00 O ATOM 132 CB SER A 10 -6.426 5.731 -11.101 1.00 20.00 C ATOM 133 OG SER A 10 -6.387 7.036 -10.541 1.00 20.00 O ATOM 0 H SER A 10 -5.863 7.222 -12.972 1.00 20.00 H new ATOM 0 HA SER A 10 -4.230 5.821 -11.150 1.00 20.00 H new ATOM 0 HB2 SER A 10 -7.255 5.618 -11.800 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.550 4.967 -10.333 1.00 20.00 H new ATOM 0 HG SER A 10 -7.224 7.212 -10.063 1.00 20.00 H new ATOM 139 N LYS A 11 -5.131 3.866 -13.498 1.00 20.00 N ATOM 140 CA LYS A 11 -4.951 2.463 -13.980 1.00 20.00 C ATOM 141 C LYS A 11 -3.489 2.012 -13.837 1.00 20.00 C ATOM 142 O LYS A 11 -3.178 0.836 -13.832 1.00 20.00 O ATOM 143 CB LYS A 11 -5.374 2.373 -15.459 1.00 20.00 C ATOM 144 CG LYS A 11 -4.490 3.294 -16.326 1.00 20.00 C ATOM 145 CD LYS A 11 -4.796 3.033 -17.809 1.00 20.00 C ATOM 146 CE LYS A 11 -3.872 3.912 -18.667 1.00 20.00 C ATOM 147 NZ LYS A 11 -4.121 3.660 -20.116 1.00 20.00 N ATOM 0 H LYS A 11 -5.452 4.534 -14.199 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.573 1.807 -13.372 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -5.289 1.343 -15.807 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -6.421 2.659 -15.563 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -4.681 4.339 -16.081 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -3.436 3.106 -16.121 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -4.643 1.980 -18.046 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -5.840 3.260 -18.025 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -4.044 4.964 -18.439 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -2.830 3.700 -18.427 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -3.491 4.260 -20.686 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -3.935 2.660 -20.331 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -5.111 3.885 -20.342 1.00 20.00 H new ATOM 161 N GLU A 12 -2.628 2.982 -13.716 1.00 20.00 N ATOM 162 CA GLU A 12 -1.171 2.721 -13.575 1.00 20.00 C ATOM 163 C GLU A 12 -0.855 2.070 -12.222 1.00 20.00 C ATOM 164 O GLU A 12 -0.254 1.013 -12.149 1.00 20.00 O ATOM 165 CB GLU A 12 -0.476 4.086 -13.729 1.00 20.00 C ATOM 166 CG GLU A 12 1.024 3.982 -14.051 1.00 20.00 C ATOM 167 CD GLU A 12 1.819 3.348 -12.910 1.00 20.00 C ATOM 168 OE1 GLU A 12 1.618 3.769 -11.782 1.00 20.00 O ATOM 169 OE2 GLU A 12 2.592 2.470 -13.251 1.00 20.00 O ATOM 0 H GLU A 12 -2.881 3.970 -13.709 1.00 20.00 H new ATOM 0 HA GLU A 12 -0.816 2.020 -14.330 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.971 4.649 -14.521 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.602 4.654 -12.808 1.00 20.00 H new ATOM 0 HG2 GLU A 12 1.159 3.391 -14.957 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.419 4.977 -14.257 1.00 20.00 H new ATOM 176 N CYS A 13 -1.284 2.735 -11.183 1.00 20.00 N ATOM 177 CA CYS A 13 -1.027 2.208 -9.809 1.00 20.00 C ATOM 178 C CYS A 13 -1.532 0.783 -9.668 1.00 20.00 C ATOM 179 O CYS A 13 -0.932 -0.007 -8.975 1.00 20.00 O ATOM 180 CB CYS A 13 -1.735 3.043 -8.749 1.00 20.00 C ATOM 181 SG CYS A 13 -2.091 4.772 -9.104 1.00 20.00 S ATOM 0 H CYS A 13 -1.798 3.615 -11.224 1.00 20.00 H new ATOM 0 HA CYS A 13 0.052 2.250 -9.663 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -2.680 2.552 -8.519 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -1.129 3.010 -7.843 1.00 20.00 H new ATOM 186 N TRP A 14 -2.617 0.490 -10.330 1.00 20.00 N ATOM 187 CA TRP A 14 -3.175 -0.892 -10.240 1.00 20.00 C ATOM 188 C TRP A 14 -2.113 -1.954 -10.534 1.00 20.00 C ATOM 189 O TRP A 14 -1.667 -2.648 -9.645 1.00 20.00 O ATOM 190 CB TRP A 14 -4.320 -1.051 -11.243 1.00 20.00 C ATOM 191 CG TRP A 14 -5.562 -0.268 -10.809 1.00 20.00 C ATOM 192 CD1 TRP A 14 -5.630 0.745 -9.898 1.00 20.00 C ATOM 193 CD2 TRP A 14 -6.798 -0.501 -11.288 1.00 20.00 C ATOM 194 NE1 TRP A 14 -6.913 1.049 -9.894 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.702 0.353 -10.699 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.224 -1.423 -12.222 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -9.038 0.286 -11.043 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.557 -1.492 -12.568 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.464 -0.638 -11.977 1.00 20.00 C ATOM 0 H TRP A 14 -3.137 1.137 -10.923 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.534 -1.035 -9.221 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -3.996 -0.705 -12.224 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.572 -2.107 -11.344 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -4.831 1.188 -9.322 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.282 1.789 -9.297 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.512 -2.092 -12.683 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.749 0.956 -10.582 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -8.890 -2.213 -13.300 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.509 -0.692 -12.245 1.00 20.00 H new ATOM 210 N SER A 15 -1.727 -2.047 -11.777 1.00 20.00 N ATOM 211 CA SER A 15 -0.695 -3.055 -12.173 1.00 20.00 C ATOM 212 C SER A 15 0.488 -3.072 -11.200 1.00 20.00 C ATOM 213 O SER A 15 0.910 -4.107 -10.725 1.00 20.00 O ATOM 214 CB SER A 15 -0.188 -2.721 -13.570 1.00 20.00 C ATOM 215 OG SER A 15 -1.355 -2.762 -14.377 1.00 20.00 O ATOM 0 H SER A 15 -2.081 -1.469 -12.539 1.00 20.00 H new ATOM 0 HA SER A 15 -1.159 -4.041 -12.154 1.00 20.00 H new ATOM 0 HB2 SER A 15 0.283 -1.739 -13.599 1.00 20.00 H new ATOM 0 HB3 SER A 15 0.556 -3.442 -13.908 1.00 20.00 H new ATOM 0 HG SER A 15 -1.118 -2.554 -15.305 1.00 20.00 H new ATOM 221 N VAL A 16 0.984 -1.901 -10.919 1.00 20.00 N ATOM 222 CA VAL A 16 2.141 -1.798 -9.985 1.00 20.00 C ATOM 223 C VAL A 16 1.884 -2.453 -8.625 1.00 20.00 C ATOM 224 O VAL A 16 2.592 -3.351 -8.217 1.00 20.00 O ATOM 225 CB VAL A 16 2.463 -0.314 -9.792 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.635 -0.161 -8.819 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.861 0.303 -11.129 1.00 20.00 C ATOM 0 H VAL A 16 0.642 -1.015 -11.292 1.00 20.00 H new ATOM 0 HA VAL A 16 2.978 -2.337 -10.427 1.00 20.00 H new ATOM 0 HB VAL A 16 1.581 0.189 -9.395 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.861 0.897 -8.685 1.00 20.00 H new ATOM 0 HG12 VAL A 16 3.369 -0.600 -7.857 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.511 -0.671 -9.221 1.00 20.00 H new ATOM 0 HG21 VAL A 16 3.090 1.359 -10.989 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.740 -0.210 -11.519 1.00 20.00 H new ATOM 0 HG23 VAL A 16 2.038 0.201 -11.836 1.00 20.00 H new ATOM 237 N CYS A 17 0.873 -2.001 -7.946 1.00 20.00 N ATOM 238 CA CYS A 17 0.567 -2.583 -6.614 1.00 20.00 C ATOM 239 C CYS A 17 0.257 -4.073 -6.667 1.00 20.00 C ATOM 240 O CYS A 17 0.530 -4.784 -5.725 1.00 20.00 O ATOM 241 CB CYS A 17 -0.601 -1.819 -6.047 1.00 20.00 C ATOM 242 SG CYS A 17 -0.326 -0.051 -5.786 1.00 20.00 S ATOM 0 H CYS A 17 0.247 -1.257 -8.253 1.00 20.00 H new ATOM 0 HA CYS A 17 1.449 -2.492 -5.980 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -1.452 -1.941 -6.717 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -0.879 -2.270 -5.094 1.00 20.00 H new ATOM 247 N GLN A 18 -0.314 -4.529 -7.746 1.00 20.00 N ATOM 248 CA GLN A 18 -0.616 -5.986 -7.816 1.00 20.00 C ATOM 249 C GLN A 18 0.694 -6.780 -7.856 1.00 20.00 C ATOM 250 O GLN A 18 0.837 -7.769 -7.168 1.00 20.00 O ATOM 251 CB GLN A 18 -1.437 -6.286 -9.080 1.00 20.00 C ATOM 252 CG GLN A 18 -2.821 -5.629 -8.980 1.00 20.00 C ATOM 253 CD GLN A 18 -3.606 -5.942 -10.258 1.00 20.00 C ATOM 254 OE1 GLN A 18 -3.964 -5.059 -11.014 1.00 20.00 O ATOM 255 NE2 GLN A 18 -3.891 -7.184 -10.533 1.00 20.00 N ATOM 0 H GLN A 18 -0.579 -3.976 -8.561 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.190 -6.277 -6.936 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -0.912 -5.914 -9.960 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -1.546 -7.363 -9.205 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -3.355 -6.004 -8.107 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -2.720 -4.551 -8.853 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -3.593 -7.928 -9.902 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -4.412 -7.412 -11.379 1.00 20.00 H new ATOM 264 N ARG A 19 1.619 -6.333 -8.663 1.00 20.00 N ATOM 265 CA ARG A 19 2.926 -7.049 -8.753 1.00 20.00 C ATOM 266 C ARG A 19 3.705 -6.971 -7.433 1.00 20.00 C ATOM 267 O ARG A 19 4.170 -7.967 -6.913 1.00 20.00 O ATOM 268 CB ARG A 19 3.766 -6.419 -9.864 1.00 20.00 C ATOM 269 CG ARG A 19 3.178 -6.809 -11.221 1.00 20.00 C ATOM 270 CD ARG A 19 4.023 -6.176 -12.331 1.00 20.00 C ATOM 271 NE ARG A 19 3.532 -6.714 -13.632 1.00 20.00 N ATOM 272 CZ ARG A 19 3.955 -6.215 -14.765 1.00 20.00 C ATOM 273 NH1 ARG A 19 4.816 -5.234 -14.763 1.00 20.00 N ATOM 274 NH2 ARG A 19 3.497 -6.724 -15.877 1.00 20.00 N ATOM 0 H ARG A 19 1.528 -5.510 -9.259 1.00 20.00 H new ATOM 0 HA ARG A 19 2.724 -8.098 -8.969 1.00 20.00 H new ATOM 0 HB2 ARG A 19 3.777 -5.334 -9.757 1.00 20.00 H new ATOM 0 HB3 ARG A 19 4.800 -6.757 -9.791 1.00 20.00 H new ATOM 0 HG2 ARG A 19 3.166 -7.894 -11.329 1.00 20.00 H new ATOM 0 HG3 ARG A 19 2.145 -6.470 -11.295 1.00 20.00 H new ATOM 0 HD2 ARG A 19 3.935 -5.090 -12.308 1.00 20.00 H new ATOM 0 HD3 ARG A 19 5.078 -6.413 -12.192 1.00 20.00 H new ATOM 0 HE ARG A 19 2.858 -7.480 -13.639 1.00 20.00 H new ATOM 0 HH11 ARG A 19 5.158 -4.858 -13.879 1.00 20.00 H new ATOM 0 HH12 ARG A 19 5.147 -4.844 -15.646 1.00 20.00 H new ATOM 0 HH21 ARG A 19 2.826 -7.492 -15.848 1.00 20.00 H new ATOM 0 HH22 ARG A 19 3.810 -6.354 -16.774 1.00 20.00 H new ATOM 288 N LEU A 20 3.817 -5.773 -6.934 1.00 20.00 N ATOM 289 CA LEU A 20 4.548 -5.523 -5.657 1.00 20.00 C ATOM 290 C LEU A 20 3.850 -6.088 -4.422 1.00 20.00 C ATOM 291 O LEU A 20 4.382 -6.923 -3.716 1.00 20.00 O ATOM 292 CB LEU A 20 4.718 -4.005 -5.457 1.00 20.00 C ATOM 293 CG LEU A 20 5.944 -3.436 -6.209 1.00 20.00 C ATOM 294 CD1 LEU A 20 5.869 -3.704 -7.720 1.00 20.00 C ATOM 295 CD2 LEU A 20 5.981 -1.912 -6.008 1.00 20.00 C ATOM 0 H LEU A 20 3.424 -4.937 -7.366 1.00 20.00 H new ATOM 0 HA LEU A 20 5.505 -6.036 -5.752 1.00 20.00 H new ATOM 0 HB2 LEU A 20 3.818 -3.495 -5.800 1.00 20.00 H new ATOM 0 HB3 LEU A 20 4.819 -3.792 -4.393 1.00 20.00 H new ATOM 0 HG LEU A 20 6.833 -3.924 -5.810 1.00 20.00 H new ATOM 0 HD11 LEU A 20 6.750 -3.287 -8.208 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.830 -4.779 -7.897 1.00 20.00 H new ATOM 0 HD13 LEU A 20 4.973 -3.237 -8.128 1.00 20.00 H new ATOM 0 HD21 LEU A 20 6.841 -1.497 -6.533 1.00 20.00 H new ATOM 0 HD22 LEU A 20 5.066 -1.471 -6.404 1.00 20.00 H new ATOM 0 HD23 LEU A 20 6.062 -1.687 -4.945 1.00 20.00 H new ATOM 307 N HIS A 21 2.659 -5.606 -4.208 1.00 20.00 N ATOM 308 CA HIS A 21 1.845 -6.045 -3.037 1.00 20.00 C ATOM 309 C HIS A 21 0.708 -6.955 -3.489 1.00 20.00 C ATOM 310 O HIS A 21 0.794 -7.609 -4.509 1.00 20.00 O ATOM 311 CB HIS A 21 1.290 -4.792 -2.370 1.00 20.00 C ATOM 312 CG HIS A 21 2.416 -3.758 -2.316 1.00 20.00 C ATOM 313 ND1 HIS A 21 3.657 -4.016 -2.071 1.00 20.00 N ATOM 314 CD2 HIS A 21 2.388 -2.388 -2.506 1.00 20.00 C ATOM 315 CE1 HIS A 21 4.345 -2.920 -2.104 1.00 20.00 C ATOM 316 NE2 HIS A 21 3.597 -1.880 -2.370 1.00 20.00 N ATOM 0 H HIS A 21 2.206 -4.914 -4.805 1.00 20.00 H new ATOM 0 HA HIS A 21 2.459 -6.611 -2.336 1.00 20.00 H new ATOM 0 HB2 HIS A 21 0.440 -4.404 -2.932 1.00 20.00 H new ATOM 0 HB3 HIS A 21 0.931 -5.020 -1.366 1.00 20.00 H new ATOM 0 HD2 HIS A 21 1.501 -1.815 -2.734 1.00 20.00 H new ATOM 0 HE1 HIS A 21 5.410 -2.870 -1.932 1.00 20.00 H new ATOM 0 HE2 HIS A 21 3.882 -0.904 -2.453 1.00 20.00 H new ATOM 324 N ASN A 22 -0.330 -6.965 -2.698 1.00 20.00 N ATOM 325 CA ASN A 22 -1.521 -7.802 -3.011 1.00 20.00 C ATOM 326 C ASN A 22 -2.762 -6.995 -2.623 1.00 20.00 C ATOM 327 O ASN A 22 -3.497 -7.352 -1.722 1.00 20.00 O ATOM 328 CB ASN A 22 -1.449 -9.103 -2.207 1.00 20.00 C ATOM 329 CG ASN A 22 -0.216 -9.892 -2.651 1.00 20.00 C ATOM 330 OD1 ASN A 22 -0.259 -10.663 -3.586 1.00 20.00 O ATOM 331 ND2 ASN A 22 0.902 -9.724 -2.000 1.00 20.00 N ATOM 0 H ASN A 22 -0.403 -6.422 -1.838 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.560 -8.059 -4.070 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -1.393 -8.885 -1.141 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -2.351 -9.694 -2.364 1.00 20.00 H new ATOM 0 HD21 ASN A 22 1.737 -10.240 -2.278 1.00 20.00 H new ATOM 0 HD22 ASN A 22 0.942 -9.076 -1.213 1.00 20.00 H new ATOM 338 N THR A 23 -2.939 -5.914 -3.335 1.00 20.00 N ATOM 339 CA THR A 23 -4.100 -5.003 -3.097 1.00 20.00 C ATOM 340 C THR A 23 -4.932 -4.905 -4.377 1.00 20.00 C ATOM 341 O THR A 23 -4.893 -5.777 -5.221 1.00 20.00 O ATOM 342 CB THR A 23 -3.588 -3.605 -2.718 1.00 20.00 C ATOM 343 OG1 THR A 23 -2.852 -3.190 -3.860 1.00 20.00 O ATOM 344 CG2 THR A 23 -2.546 -3.680 -1.612 1.00 20.00 C ATOM 0 H THR A 23 -2.316 -5.617 -4.086 1.00 20.00 H new ATOM 0 HA THR A 23 -4.713 -5.398 -2.286 1.00 20.00 H new ATOM 0 HB THR A 23 -4.417 -2.969 -2.409 1.00 20.00 H new ATOM 0 HG1 THR A 23 -2.621 -2.242 -3.773 1.00 20.00 H new ATOM 0 HG21 THR A 23 -2.203 -2.675 -1.366 1.00 20.00 H new ATOM 0 HG22 THR A 23 -2.987 -4.139 -0.727 1.00 20.00 H new ATOM 0 HG23 THR A 23 -1.700 -4.279 -1.949 1.00 20.00 H new ATOM 352 N SER A 24 -5.663 -3.828 -4.470 1.00 20.00 N ATOM 353 CA SER A 24 -6.526 -3.600 -5.670 1.00 20.00 C ATOM 354 C SER A 24 -6.934 -2.130 -5.735 1.00 20.00 C ATOM 355 O SER A 24 -6.772 -1.470 -6.742 1.00 20.00 O ATOM 356 CB SER A 24 -7.786 -4.462 -5.572 1.00 20.00 C ATOM 357 OG SER A 24 -8.531 -4.094 -6.724 1.00 20.00 O ATOM 0 H SER A 24 -5.702 -3.092 -3.765 1.00 20.00 H new ATOM 0 HA SER A 24 -5.967 -3.868 -6.566 1.00 20.00 H new ATOM 0 HB2 SER A 24 -7.546 -5.525 -5.572 1.00 20.00 H new ATOM 0 HB3 SER A 24 -8.340 -4.261 -4.655 1.00 20.00 H new ATOM 0 HG SER A 24 -9.368 -4.603 -6.749 1.00 20.00 H new ATOM 363 N ARG A 25 -7.462 -1.668 -4.635 1.00 20.00 N ATOM 364 CA ARG A 25 -7.907 -0.252 -4.547 1.00 20.00 C ATOM 365 C ARG A 25 -6.718 0.695 -4.634 1.00 20.00 C ATOM 366 O ARG A 25 -5.867 0.704 -3.771 1.00 20.00 O ATOM 367 CB ARG A 25 -8.644 -0.037 -3.217 1.00 20.00 C ATOM 368 CG ARG A 25 -10.069 -0.551 -3.396 1.00 20.00 C ATOM 369 CD ARG A 25 -10.898 -0.348 -2.113 1.00 20.00 C ATOM 370 NE ARG A 25 -12.341 -0.424 -2.494 1.00 20.00 N ATOM 371 CZ ARG A 25 -12.879 -1.540 -2.918 1.00 20.00 C ATOM 372 NH1 ARG A 25 -12.160 -2.624 -3.016 1.00 20.00 N ATOM 373 NH2 ARG A 25 -14.145 -1.528 -3.239 1.00 20.00 N ATOM 0 H ARG A 25 -7.605 -2.217 -3.787 1.00 20.00 H new ATOM 0 HA ARG A 25 -8.575 -0.040 -5.382 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -8.142 -0.571 -2.410 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.648 1.019 -2.947 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -10.545 -0.030 -4.226 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -10.047 -1.610 -3.655 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -10.656 -1.113 -1.375 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -10.672 0.617 -1.659 1.00 20.00 H new ATOM 0 HE ARG A 25 -12.920 0.413 -2.422 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -11.172 -2.606 -2.762 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -12.585 -3.490 -3.347 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -14.684 -0.666 -3.156 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -14.595 -2.381 -3.573 1.00 20.00 H new ATOM 387 N GLY A 26 -6.687 1.478 -5.677 1.00 20.00 N ATOM 388 CA GLY A 26 -5.553 2.430 -5.828 1.00 20.00 C ATOM 389 C GLY A 26 -5.955 3.611 -6.701 1.00 20.00 C ATOM 390 O GLY A 26 -6.940 3.562 -7.410 1.00 20.00 O ATOM 0 H GLY A 26 -7.386 1.500 -6.420 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -5.238 2.787 -4.847 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.698 1.918 -6.271 1.00 20.00 H new ATOM 394 N LYS A 27 -5.162 4.644 -6.620 1.00 20.00 N ATOM 395 CA LYS A 27 -5.438 5.874 -7.413 1.00 20.00 C ATOM 396 C LYS A 27 -4.166 6.692 -7.600 1.00 20.00 C ATOM 397 O LYS A 27 -3.141 6.382 -7.026 1.00 20.00 O ATOM 398 CB LYS A 27 -6.498 6.717 -6.694 1.00 20.00 C ATOM 399 CG LYS A 27 -6.392 6.520 -5.182 1.00 20.00 C ATOM 400 CD LYS A 27 -7.268 7.573 -4.496 1.00 20.00 C ATOM 401 CE LYS A 27 -7.566 7.138 -3.053 1.00 20.00 C ATOM 402 NZ LYS A 27 -8.407 5.908 -3.065 1.00 20.00 N ATOM 0 H LYS A 27 -4.328 4.688 -6.034 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.806 5.582 -8.397 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -6.365 7.770 -6.941 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -7.493 6.433 -7.036 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -6.718 5.517 -4.906 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -5.356 6.619 -4.858 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -6.762 8.538 -4.498 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -8.200 7.700 -5.047 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -6.634 6.948 -2.520 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -8.081 7.938 -2.520 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -8.987 5.876 -2.202 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -9.028 5.920 -3.899 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -7.794 5.069 -3.102 1.00 20.00 H new ATOM 416 N CYS A 28 -4.281 7.714 -8.403 1.00 20.00 N ATOM 417 CA CYS A 28 -3.112 8.594 -8.683 1.00 20.00 C ATOM 418 C CYS A 28 -3.279 10.068 -8.303 1.00 20.00 C ATOM 419 O CYS A 28 -4.277 10.687 -8.618 1.00 20.00 O ATOM 420 CB CYS A 28 -2.814 8.492 -10.167 1.00 20.00 C ATOM 421 SG CYS A 28 -1.503 9.569 -10.788 1.00 20.00 S ATOM 0 H CYS A 28 -5.142 7.979 -8.881 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.298 8.239 -8.051 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -2.547 7.460 -10.393 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -3.729 8.712 -10.717 1.00 20.00 H new ATOM 426 N MET A 29 -2.279 10.583 -7.633 1.00 20.00 N ATOM 427 CA MET A 29 -2.293 12.008 -7.201 1.00 20.00 C ATOM 428 C MET A 29 -1.156 12.551 -8.069 1.00 20.00 C ATOM 429 O MET A 29 -0.223 11.819 -8.346 1.00 20.00 O ATOM 430 CB MET A 29 -1.944 12.113 -5.714 1.00 20.00 C ATOM 431 CG MET A 29 -2.493 13.429 -5.125 1.00 20.00 C ATOM 432 SD MET A 29 -1.868 15.010 -5.753 1.00 20.00 S ATOM 433 CE MET A 29 -2.911 16.104 -4.754 1.00 20.00 C ATOM 0 H MET A 29 -1.442 10.066 -7.365 1.00 20.00 H new ATOM 0 HA MET A 29 -3.246 12.526 -7.312 1.00 20.00 H new ATOM 0 HB2 MET A 29 -2.362 11.263 -5.175 1.00 20.00 H new ATOM 0 HB3 MET A 29 -0.863 12.072 -5.584 1.00 20.00 H new ATOM 0 HG2 MET A 29 -3.574 13.425 -5.265 1.00 20.00 H new ATOM 0 HG3 MET A 29 -2.311 13.408 -4.051 1.00 20.00 H new ATOM 0 HE1 MET A 29 -2.681 17.143 -4.991 1.00 20.00 H new ATOM 0 HE2 MET A 29 -3.960 15.906 -4.973 1.00 20.00 H new ATOM 0 HE3 MET A 29 -2.720 15.923 -3.696 1.00 20.00 H new ATOM 443 N ASN A 30 -1.254 13.797 -8.453 1.00 20.00 N ATOM 444 CA ASN A 30 -0.201 14.419 -9.315 1.00 20.00 C ATOM 445 C ASN A 30 1.208 14.092 -8.840 1.00 20.00 C ATOM 446 O ASN A 30 2.128 13.985 -9.626 1.00 20.00 O ATOM 447 CB ASN A 30 -0.386 15.928 -9.308 1.00 20.00 C ATOM 448 CG ASN A 30 -1.781 16.262 -9.832 1.00 20.00 C ATOM 449 OD1 ASN A 30 -1.961 16.602 -10.983 1.00 20.00 O ATOM 450 ND2 ASN A 30 -2.796 16.177 -9.015 1.00 20.00 N ATOM 0 H ASN A 30 -2.025 14.417 -8.205 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.314 14.012 -10.320 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.260 16.318 -8.298 1.00 20.00 H new ATOM 0 HB3 ASN A 30 0.373 16.403 -9.930 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -3.736 16.396 -9.345 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -2.649 15.892 -8.047 1.00 20.00 H new ATOM 457 N LYS A 31 1.337 13.940 -7.557 1.00 20.00 N ATOM 458 CA LYS A 31 2.671 13.616 -7.006 1.00 20.00 C ATOM 459 C LYS A 31 3.102 12.192 -7.381 1.00 20.00 C ATOM 460 O LYS A 31 4.190 12.008 -7.890 1.00 20.00 O ATOM 461 CB LYS A 31 2.618 13.770 -5.480 1.00 20.00 C ATOM 462 CG LYS A 31 2.637 15.262 -5.105 1.00 20.00 C ATOM 463 CD LYS A 31 2.481 15.396 -3.579 1.00 20.00 C ATOM 464 CE LYS A 31 2.740 16.854 -3.140 1.00 20.00 C ATOM 465 NZ LYS A 31 4.168 17.215 -3.381 1.00 20.00 N ATOM 0 H LYS A 31 0.585 14.025 -6.874 1.00 20.00 H new ATOM 0 HA LYS A 31 3.407 14.299 -7.430 1.00 20.00 H new ATOM 0 HB2 LYS A 31 1.716 13.299 -5.089 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.467 13.260 -5.024 1.00 20.00 H new ATOM 0 HG2 LYS A 31 3.571 15.720 -5.430 1.00 20.00 H new ATOM 0 HG3 LYS A 31 1.830 15.789 -5.614 1.00 20.00 H new ATOM 0 HD2 LYS A 31 1.478 15.092 -3.281 1.00 20.00 H new ATOM 0 HD3 LYS A 31 3.179 14.728 -3.075 1.00 20.00 H new ATOM 0 HE2 LYS A 31 2.087 17.530 -3.693 1.00 20.00 H new ATOM 0 HE3 LYS A 31 2.500 16.972 -2.083 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 4.427 18.026 -2.784 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 4.775 16.404 -3.146 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 4.298 17.467 -4.382 1.00 20.00 H new ATOM 479 N LYS A 32 2.256 11.220 -7.135 1.00 20.00 N ATOM 480 CA LYS A 32 2.635 9.808 -7.475 1.00 20.00 C ATOM 481 C LYS A 32 1.421 8.872 -7.451 1.00 20.00 C ATOM 482 O LYS A 32 0.327 9.271 -7.109 1.00 20.00 O ATOM 483 CB LYS A 32 3.715 9.326 -6.463 1.00 20.00 C ATOM 484 CG LYS A 32 5.125 9.258 -7.128 1.00 20.00 C ATOM 485 CD LYS A 32 6.186 9.846 -6.171 1.00 20.00 C ATOM 486 CE LYS A 32 6.155 9.131 -4.814 1.00 20.00 C ATOM 487 NZ LYS A 32 7.404 9.448 -4.062 1.00 20.00 N ATOM 0 H LYS A 32 1.332 11.338 -6.720 1.00 20.00 H new ATOM 0 HA LYS A 32 3.033 9.785 -8.489 1.00 20.00 H new ATOM 0 HB2 LYS A 32 3.745 10.004 -5.610 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.444 8.342 -6.079 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.373 8.225 -7.370 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.121 9.813 -8.066 1.00 20.00 H new ATOM 0 HD2 LYS A 32 7.176 9.748 -6.615 1.00 20.00 H new ATOM 0 HD3 LYS A 32 6.004 10.911 -6.030 1.00 20.00 H new ATOM 0 HE2 LYS A 32 5.282 9.448 -4.243 1.00 20.00 H new ATOM 0 HE3 LYS A 32 6.067 8.054 -4.959 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 7.296 9.155 -3.070 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 8.205 8.939 -4.488 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 7.583 10.472 -4.103 1.00 20.00 H new ATOM 501 N CYS A 33 1.648 7.642 -7.824 1.00 20.00 N ATOM 502 CA CYS A 33 0.554 6.629 -7.845 1.00 20.00 C ATOM 503 C CYS A 33 0.621 5.950 -6.464 1.00 20.00 C ATOM 504 O CYS A 33 1.699 5.746 -5.939 1.00 20.00 O ATOM 505 CB CYS A 33 0.855 5.637 -8.955 1.00 20.00 C ATOM 506 SG CYS A 33 -0.445 5.261 -10.151 1.00 20.00 S ATOM 0 H CYS A 33 2.559 7.291 -8.120 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.435 7.049 -8.027 1.00 20.00 H new ATOM 0 HB2 CYS A 33 1.717 6.010 -9.508 1.00 20.00 H new ATOM 0 HB3 CYS A 33 1.158 4.699 -8.489 1.00 20.00 H new ATOM 511 N ARG A 34 -0.503 5.620 -5.887 1.00 20.00 N ATOM 512 CA ARG A 34 -0.456 4.961 -4.550 1.00 20.00 C ATOM 513 C ARG A 34 -1.674 4.059 -4.379 1.00 20.00 C ATOM 514 O ARG A 34 -2.674 4.258 -5.040 1.00 20.00 O ATOM 515 CB ARG A 34 -0.430 6.057 -3.470 1.00 20.00 C ATOM 516 CG ARG A 34 -1.581 7.050 -3.705 1.00 20.00 C ATOM 517 CD ARG A 34 -1.606 8.069 -2.551 1.00 20.00 C ATOM 518 NE ARG A 34 -2.658 9.085 -2.853 1.00 20.00 N ATOM 519 CZ ARG A 34 -2.989 9.987 -1.965 1.00 20.00 C ATOM 520 NH1 ARG A 34 -2.402 10.007 -0.799 1.00 20.00 N ATOM 521 NH2 ARG A 34 -3.915 10.854 -2.279 1.00 20.00 N ATOM 0 H ARG A 34 -1.434 5.774 -6.274 1.00 20.00 H new ATOM 0 HA ARG A 34 0.437 4.343 -4.459 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.522 5.608 -2.481 1.00 20.00 H new ATOM 0 HB3 ARG A 34 0.525 6.581 -3.494 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -1.447 7.563 -4.658 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -2.531 6.519 -3.759 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -1.819 7.569 -1.606 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -0.633 8.548 -2.445 1.00 20.00 H new ATOM 0 HE ARG A 34 -3.123 9.076 -3.761 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -1.683 9.318 -0.578 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -2.662 10.712 -0.109 1.00 20.00 H new ATOM 0 HH21 ARG A 34 -4.359 10.816 -3.196 1.00 20.00 H new ATOM 0 HH22 ARG A 34 -4.194 11.569 -1.607 1.00 20.00 H new ATOM 535 N CYS A 35 -1.571 3.094 -3.501 1.00 20.00 N ATOM 536 CA CYS A 35 -2.728 2.179 -3.286 1.00 20.00 C ATOM 537 C CYS A 35 -3.057 2.097 -1.811 1.00 20.00 C ATOM 538 O CYS A 35 -2.283 2.490 -0.967 1.00 20.00 O ATOM 539 CB CYS A 35 -2.407 0.776 -3.802 1.00 20.00 C ATOM 540 SG CYS A 35 -2.203 0.656 -5.595 1.00 20.00 S ATOM 0 H CYS A 35 -0.747 2.903 -2.931 1.00 20.00 H new ATOM 0 HA CYS A 35 -3.582 2.577 -3.834 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -1.492 0.428 -3.322 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -3.205 0.100 -3.495 1.00 20.00 H new ATOM 545 N TYR A 36 -4.219 1.575 -1.551 1.00 20.00 N ATOM 546 CA TYR A 36 -4.698 1.424 -0.157 1.00 20.00 C ATOM 547 C TYR A 36 -5.049 -0.037 0.095 1.00 20.00 C ATOM 548 O TYR A 36 -5.056 -0.843 -0.815 1.00 20.00 O ATOM 549 CB TYR A 36 -5.919 2.329 0.015 1.00 20.00 C ATOM 550 CG TYR A 36 -5.469 3.797 -0.034 1.00 20.00 C ATOM 551 CD1 TYR A 36 -5.096 4.409 -1.219 1.00 20.00 C ATOM 552 CD2 TYR A 36 -5.431 4.533 1.134 1.00 20.00 C ATOM 553 CE1 TYR A 36 -4.691 5.729 -1.229 1.00 20.00 C ATOM 554 CE2 TYR A 36 -5.027 5.851 1.121 1.00 20.00 C ATOM 555 CZ TYR A 36 -4.654 6.458 -0.059 1.00 20.00 C ATOM 556 OH TYR A 36 -4.249 7.777 -0.063 1.00 20.00 O ATOM 0 H TYR A 36 -4.869 1.240 -2.262 1.00 20.00 H new ATOM 0 HA TYR A 36 -3.932 1.712 0.563 1.00 20.00 H new ATOM 0 HB2 TYR A 36 -6.646 2.132 -0.773 1.00 20.00 H new ATOM 0 HB3 TYR A 36 -6.412 2.119 0.964 1.00 20.00 H new ATOM 0 HD1 TYR A 36 -5.122 3.849 -2.142 1.00 20.00 H new ATOM 0 HD2 TYR A 36 -5.721 4.072 2.067 1.00 20.00 H new ATOM 0 HE1 TYR A 36 -4.401 6.194 -2.160 1.00 20.00 H new ATOM 0 HE2 TYR A 36 -5.003 6.413 2.043 1.00 20.00 H new ATOM 0 HH TYR A 36 -4.286 8.133 0.849 1.00 20.00 H new ATOM 566 N SER A 37 -5.334 -0.333 1.330 1.00 20.00 N ATOM 567 CA SER A 37 -5.692 -1.729 1.700 1.00 20.00 C ATOM 568 C SER A 37 -6.980 -2.144 0.983 1.00 20.00 C ATOM 569 O SER A 37 -6.863 -2.916 0.045 1.00 20.00 O ATOM 570 CB SER A 37 -5.867 -1.783 3.220 1.00 20.00 C ATOM 571 OG SER A 37 -6.263 -3.120 3.484 1.00 20.00 O ATOM 572 OXT SER A 37 -8.013 -1.660 1.414 1.00 20.00 O ATOM 0 H SER A 37 -5.335 0.334 2.102 1.00 20.00 H new ATOM 0 HA SER A 37 -4.908 -2.423 1.397 1.00 20.00 H new ATOM 0 HB2 SER A 37 -4.939 -1.535 3.736 1.00 20.00 H new ATOM 0 HB3 SER A 37 -6.620 -1.072 3.559 1.00 20.00 H new ATOM 0 HG SER A 37 -6.395 -3.238 4.448 1.00 20.00 H new TER 578 SER A 37