USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 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 Single : A 1 PCA N :NH3+ 180:sc= -1.59 (180deg=-1.59) USER MOD Single : A 3 THR OG1 : rot -58:sc= 0.117 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -54:sc= 0.398 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0689 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0451 (180deg=-0.347) USER MOD Single : A 12 GLN : amide:sc= -1.68 K(o=-1.7,f=-7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl -179:sc= -0.38 (180deg=-0.402) USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= 0.471 (180deg=-0.19) USER MOD Single : A 25 ASN : amide:sc= -1.44 K(o=-1.4,f=-2.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -126:sc= -0.56 (180deg=-5.67!) USER MOD Single : A 30 ASN :FLIP amide:sc= 1 F(o=-0.25,f=1) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.986 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.206 -0.833 1.500 1.00 1.00 N HETATM 2 CA PCA A 1 2.382 -0.597 0.041 1.00 1.00 C HETATM 3 CB PCA A 1 0.961 -0.604 -0.483 1.00 1.00 C HETATM 4 CG PCA A 1 0.265 -1.584 0.465 1.00 1.00 C HETATM 5 CD PCA A 1 1.049 -1.374 1.768 1.00 1.00 C HETATM 6 OE PCA A 1 0.635 -1.675 2.871 1.00 1.00 O HETATM 7 C PCA A 1 3.142 0.691 -0.259 1.00 1.00 C HETATM 8 O PCA A 1 3.501 1.431 0.625 1.00 1.00 O HETATM 0 H2 PCA A 1 1.684 -1.720 1.648 1.00 1.00 H new HETATM 0 HA PCA A 1 3.001 -1.352 -0.444 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.509 0.387 -0.445 1.00 1.00 H new HETATM 0 HB3 PCA A 1 0.912 -0.938 -1.520 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.794 -1.355 0.584 1.00 1.00 H new HETATM 0 HG3 PCA A 1 0.331 -2.612 0.110 1.00 1.00 H new ATOM 15 N PHE A 2 3.362 0.928 -1.528 1.00 1.00 N ATOM 16 CA PHE A 2 4.072 2.119 -2.014 1.00 1.00 C ATOM 17 C PHE A 2 3.075 3.092 -2.660 1.00 1.00 C ATOM 18 O PHE A 2 1.982 2.708 -3.032 1.00 1.00 O ATOM 19 CB PHE A 2 5.065 1.578 -2.984 1.00 1.00 C ATOM 20 CG PHE A 2 6.261 0.939 -2.258 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.186 1.733 -1.608 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.426 -0.424 -2.242 1.00 1.00 C ATOM 23 CE1 PHE A 2 8.259 1.169 -0.952 1.00 1.00 C ATOM 24 CE2 PHE A 2 7.499 -0.992 -1.586 1.00 1.00 C ATOM 25 CZ PHE A 2 8.416 -0.191 -0.940 1.00 1.00 C ATOM 0 H PHE A 2 3.056 0.302 -2.273 1.00 1.00 H new ATOM 0 HA PHE A 2 4.566 2.691 -1.229 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.586 0.836 -3.623 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.417 2.380 -3.634 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.067 2.806 -1.614 1.00 1.00 H new ATOM 0 HD2 PHE A 2 5.711 -1.056 -2.747 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.976 1.800 -0.447 1.00 1.00 H new ATOM 0 HE2 PHE A 2 7.620 -2.065 -1.579 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.256 -0.635 -0.426 1.00 1.00 H new ATOM 35 N THR A 3 3.497 4.326 -2.769 1.00 1.00 N ATOM 36 CA THR A 3 2.636 5.393 -3.382 1.00 1.00 C ATOM 37 C THR A 3 3.467 6.275 -4.325 1.00 1.00 C ATOM 38 O THR A 3 4.674 6.144 -4.400 1.00 1.00 O ATOM 39 CB THR A 3 2.030 6.291 -2.276 1.00 1.00 C ATOM 40 OG1 THR A 3 3.158 6.959 -1.725 1.00 1.00 O ATOM 41 CG2 THR A 3 1.460 5.480 -1.094 1.00 1.00 C ATOM 0 H THR A 3 4.413 4.647 -2.456 1.00 1.00 H new ATOM 0 HA THR A 3 1.839 4.904 -3.942 1.00 1.00 H new ATOM 0 HB THR A 3 1.239 6.908 -2.702 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.801 6.297 -1.395 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.049 6.162 -0.350 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.673 4.817 -1.453 1.00 1.00 H new ATOM 0 HG23 THR A 3 2.255 4.887 -0.643 1.00 1.00 H new ATOM 49 N ASP A 4 2.774 7.148 -5.010 1.00 1.00 N ATOM 50 CA ASP A 4 3.435 8.088 -5.967 1.00 1.00 C ATOM 51 C ASP A 4 2.902 9.510 -5.690 1.00 1.00 C ATOM 52 O ASP A 4 2.749 10.315 -6.589 1.00 1.00 O ATOM 53 CB ASP A 4 3.102 7.615 -7.390 1.00 1.00 C ATOM 54 CG ASP A 4 3.874 8.442 -8.437 1.00 1.00 C ATOM 55 OD1 ASP A 4 5.094 8.370 -8.402 1.00 1.00 O ATOM 56 OD2 ASP A 4 3.205 9.102 -9.215 1.00 1.00 O ATOM 0 H ASP A 4 1.761 7.251 -4.946 1.00 1.00 H new ATOM 0 HA ASP A 4 4.519 8.105 -5.852 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.354 6.560 -7.496 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.030 7.706 -7.567 1.00 1.00 H new ATOM 61 N VAL A 5 2.638 9.769 -4.431 1.00 1.00 N ATOM 62 CA VAL A 5 2.113 11.095 -3.984 1.00 1.00 C ATOM 63 C VAL A 5 3.174 11.845 -3.159 1.00 1.00 C ATOM 64 O VAL A 5 3.995 11.231 -2.511 1.00 1.00 O ATOM 65 CB VAL A 5 0.852 10.785 -3.173 1.00 1.00 C ATOM 66 CG1 VAL A 5 1.193 10.132 -1.811 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.000 12.051 -2.970 1.00 1.00 C ATOM 0 H VAL A 5 2.769 9.096 -3.676 1.00 1.00 H new ATOM 0 HA VAL A 5 1.876 11.752 -4.821 1.00 1.00 H new ATOM 0 HB VAL A 5 0.267 10.066 -3.747 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.272 9.927 -1.265 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.730 9.199 -1.979 1.00 1.00 H new ATOM 0 HG13 VAL A 5 1.817 10.810 -1.229 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.889 11.802 -2.391 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.583 12.800 -2.435 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.298 12.448 -3.940 1.00 1.00 H new ATOM 77 N LYS A 6 3.116 13.153 -3.212 1.00 1.00 N ATOM 78 CA LYS A 6 4.094 13.991 -2.453 1.00 1.00 C ATOM 79 C LYS A 6 3.886 13.973 -0.925 1.00 1.00 C ATOM 80 O LYS A 6 2.795 14.214 -0.447 1.00 1.00 O ATOM 81 CB LYS A 6 4.004 15.448 -2.981 1.00 1.00 C ATOM 82 CG LYS A 6 2.572 16.031 -2.835 1.00 1.00 C ATOM 83 CD LYS A 6 2.503 17.448 -3.447 1.00 1.00 C ATOM 84 CE LYS A 6 3.372 18.443 -2.650 1.00 1.00 C ATOM 85 NZ LYS A 6 3.238 19.809 -3.231 1.00 1.00 N ATOM 0 H LYS A 6 2.429 13.679 -3.752 1.00 1.00 H new ATOM 0 HA LYS A 6 5.083 13.563 -2.620 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.709 16.076 -2.435 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.301 15.473 -4.030 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.854 15.378 -3.332 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.293 16.069 -1.782 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.840 17.416 -4.483 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.469 17.792 -3.458 1.00 1.00 H new ATOM 0 HE2 LYS A 6 3.065 18.451 -1.604 1.00 1.00 H new ATOM 0 HE3 LYS A 6 4.415 18.129 -2.674 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.825 20.475 -2.690 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.552 19.797 -4.223 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.243 20.109 -3.186 1.00 1.00 H new ATOM 99 N CYS A 7 4.944 13.675 -0.207 1.00 1.00 N ATOM 100 CA CYS A 7 4.882 13.633 1.284 1.00 1.00 C ATOM 101 C CYS A 7 6.094 14.352 1.876 1.00 1.00 C ATOM 102 O CYS A 7 7.102 14.526 1.219 1.00 1.00 O ATOM 103 CB CYS A 7 4.907 12.190 1.805 1.00 1.00 C ATOM 104 SG CYS A 7 6.383 11.195 1.477 1.00 1.00 S ATOM 0 H CYS A 7 5.860 13.456 -0.600 1.00 1.00 H new ATOM 0 HA CYS A 7 3.951 14.116 1.581 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.759 12.222 2.884 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.050 11.667 1.381 1.00 1.00 H new ATOM 109 N THR A 8 5.940 14.744 3.114 1.00 1.00 N ATOM 110 CA THR A 8 6.997 15.443 3.856 1.00 1.00 C ATOM 111 C THR A 8 6.865 15.048 5.339 1.00 1.00 C ATOM 112 O THR A 8 6.871 15.872 6.233 1.00 1.00 O ATOM 113 CB THR A 8 6.830 16.987 3.582 1.00 1.00 C ATOM 114 OG1 THR A 8 7.850 17.626 4.337 1.00 1.00 O ATOM 115 CG2 THR A 8 5.520 17.594 4.106 1.00 1.00 C ATOM 0 H THR A 8 5.085 14.595 3.650 1.00 1.00 H new ATOM 0 HA THR A 8 8.005 15.170 3.542 1.00 1.00 H new ATOM 0 HB THR A 8 6.860 17.126 2.501 1.00 1.00 H new ATOM 0 HG1 THR A 8 7.787 17.346 5.274 1.00 1.00 H new ATOM 0 HG21 THR A 8 5.493 18.658 3.872 1.00 1.00 H new ATOM 0 HG22 THR A 8 4.674 17.097 3.632 1.00 1.00 H new ATOM 0 HG23 THR A 8 5.462 17.458 5.186 1.00 1.00 H new ATOM 123 N GLY A 9 6.755 13.753 5.528 1.00 1.00 N ATOM 124 CA GLY A 9 6.619 13.150 6.893 1.00 1.00 C ATOM 125 C GLY A 9 5.494 12.104 6.955 1.00 1.00 C ATOM 126 O GLY A 9 4.538 12.151 6.205 1.00 1.00 O ATOM 0 H GLY A 9 6.754 13.071 4.770 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.562 12.684 7.178 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.420 13.939 7.619 1.00 1.00 H new ATOM 130 N SER A 10 5.674 11.187 7.874 1.00 1.00 N ATOM 131 CA SER A 10 4.726 10.073 8.122 1.00 1.00 C ATOM 132 C SER A 10 3.258 10.476 8.372 1.00 1.00 C ATOM 133 O SER A 10 2.374 10.038 7.668 1.00 1.00 O ATOM 134 CB SER A 10 5.271 9.267 9.319 1.00 1.00 C ATOM 135 OG SER A 10 5.397 10.192 10.394 1.00 1.00 O ATOM 0 H SER A 10 6.486 11.173 8.491 1.00 1.00 H new ATOM 0 HA SER A 10 4.677 9.489 7.203 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.594 8.454 9.582 1.00 1.00 H new ATOM 0 HB3 SER A 10 6.234 8.815 9.079 1.00 1.00 H new ATOM 0 HG SER A 10 5.740 9.728 11.186 1.00 1.00 H new ATOM 141 N LYS A 11 3.044 11.294 9.374 1.00 1.00 N ATOM 142 CA LYS A 11 1.711 11.796 9.781 1.00 1.00 C ATOM 143 C LYS A 11 0.794 12.141 8.602 1.00 1.00 C ATOM 144 O LYS A 11 -0.375 11.852 8.621 1.00 1.00 O ATOM 145 CB LYS A 11 1.981 13.015 10.663 1.00 1.00 C ATOM 146 CG LYS A 11 0.740 13.285 11.473 1.00 1.00 C ATOM 147 CD LYS A 11 0.866 14.580 12.317 1.00 1.00 C ATOM 148 CE LYS A 11 1.030 15.829 11.418 1.00 1.00 C ATOM 149 NZ LYS A 11 -0.103 15.945 10.467 1.00 1.00 N ATOM 0 H LYS A 11 3.800 11.651 9.959 1.00 1.00 H new ATOM 0 HA LYS A 11 1.166 11.017 10.313 1.00 1.00 H new ATOM 0 HB2 LYS A 11 2.832 12.830 11.319 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.233 13.881 10.050 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -0.117 13.370 10.805 1.00 1.00 H new ATOM 0 HG3 LYS A 11 0.547 12.439 12.133 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -0.019 14.695 12.943 1.00 1.00 H new ATOM 0 HD3 LYS A 11 1.722 14.497 12.987 1.00 1.00 H new ATOM 0 HE2 LYS A 11 1.084 16.724 12.038 1.00 1.00 H new ATOM 0 HE3 LYS A 11 1.968 15.766 10.867 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -0.105 16.895 10.043 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -0.001 15.231 9.717 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -0.998 15.790 10.973 1.00 1.00 H new ATOM 163 N GLN A 12 1.383 12.762 7.621 1.00 1.00 N ATOM 164 CA GLN A 12 0.679 13.182 6.394 1.00 1.00 C ATOM 165 C GLN A 12 0.299 11.979 5.517 1.00 1.00 C ATOM 166 O GLN A 12 -0.752 11.925 4.921 1.00 1.00 O ATOM 167 CB GLN A 12 1.617 14.100 5.740 1.00 1.00 C ATOM 168 CG GLN A 12 1.730 15.417 6.537 1.00 1.00 C ATOM 169 CD GLN A 12 2.881 16.236 5.955 1.00 1.00 C ATOM 170 OE1 GLN A 12 4.013 15.796 5.946 1.00 1.00 O ATOM 171 NE2 GLN A 12 2.636 17.419 5.465 1.00 1.00 N ATOM 0 H GLN A 12 2.374 13.004 7.628 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.276 13.667 6.597 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.598 13.631 5.660 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.281 14.310 4.725 1.00 1.00 H new ATOM 0 HG2 GLN A 12 0.797 15.978 6.477 1.00 1.00 H new ATOM 0 HG3 GLN A 12 1.909 15.208 7.592 1.00 1.00 H new ATOM 0 HE21 GLN A 12 1.685 17.787 5.473 1.00 1.00 H new ATOM 0 HE22 GLN A 12 3.395 17.976 5.073 1.00 1.00 H new ATOM 180 N CYS A 13 1.210 11.044 5.491 1.00 1.00 N ATOM 181 CA CYS A 13 1.047 9.792 4.702 1.00 1.00 C ATOM 182 C CYS A 13 0.011 8.861 5.340 1.00 1.00 C ATOM 183 O CYS A 13 -0.471 7.969 4.676 1.00 1.00 O ATOM 184 CB CYS A 13 2.432 9.128 4.615 1.00 1.00 C ATOM 185 SG CYS A 13 2.577 7.442 3.978 1.00 1.00 S ATOM 0 H CYS A 13 2.090 11.101 6.003 1.00 1.00 H new ATOM 0 HA CYS A 13 0.673 10.015 3.703 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.061 9.766 3.994 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.861 9.136 5.617 1.00 1.00 H new ATOM 190 N TRP A 14 -0.294 9.079 6.596 1.00 1.00 N ATOM 191 CA TRP A 14 -1.296 8.222 7.281 1.00 1.00 C ATOM 192 C TRP A 14 -2.705 8.373 6.637 1.00 1.00 C ATOM 193 O TRP A 14 -3.221 7.393 6.137 1.00 1.00 O ATOM 194 CB TRP A 14 -1.297 8.636 8.762 1.00 1.00 C ATOM 195 CG TRP A 14 -0.215 7.897 9.560 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.053 7.699 9.153 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.378 7.340 10.779 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.591 7.032 10.154 1.00 1.00 N ATOM 199 CE2 TRP A 14 0.810 6.763 11.186 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.494 7.275 11.611 1.00 1.00 C ATOM 201 CZ2 TRP A 14 0.898 6.119 12.416 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.410 6.633 12.844 1.00 1.00 C ATOM 203 CH2 TRP A 14 -0.209 6.055 13.247 1.00 1.00 C ATOM 0 H TRP A 14 0.112 9.816 7.173 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.037 7.168 7.182 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.135 9.711 8.839 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.275 8.429 9.197 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.517 8.011 8.229 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.567 6.736 10.133 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.426 7.723 11.299 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.830 5.668 12.724 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -2.276 6.583 13.487 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -0.141 5.559 14.204 1.00 1.00 H new ATOM 214 N PRO A 15 -3.293 9.556 6.645 1.00 1.00 N ATOM 215 CA PRO A 15 -4.624 9.807 6.021 1.00 1.00 C ATOM 216 C PRO A 15 -4.551 9.609 4.503 1.00 1.00 C ATOM 217 O PRO A 15 -5.438 9.020 3.922 1.00 1.00 O ATOM 218 CB PRO A 15 -4.973 11.240 6.433 1.00 1.00 C ATOM 219 CG PRO A 15 -3.582 11.899 6.539 1.00 1.00 C ATOM 220 CD PRO A 15 -2.755 10.810 7.240 1.00 1.00 C ATOM 0 HA PRO A 15 -5.398 9.114 6.350 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.602 11.734 5.693 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.511 11.271 7.380 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.176 12.150 5.559 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.613 12.822 7.118 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.688 10.925 7.047 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.888 10.834 8.322 1.00 1.00 H new ATOM 228 N VAL A 16 -3.496 10.114 3.909 1.00 1.00 N ATOM 229 CA VAL A 16 -3.322 9.971 2.430 1.00 1.00 C ATOM 230 C VAL A 16 -3.349 8.488 2.038 1.00 1.00 C ATOM 231 O VAL A 16 -4.015 8.119 1.089 1.00 1.00 O ATOM 232 CB VAL A 16 -2.006 10.637 2.056 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.625 10.365 0.585 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.136 12.168 2.243 1.00 1.00 C ATOM 0 H VAL A 16 -2.748 10.619 4.385 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.135 10.453 1.888 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.232 10.223 2.702 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.680 10.857 0.357 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.522 9.291 0.428 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.404 10.754 -0.071 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.195 12.648 1.976 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.932 12.547 1.601 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.373 12.389 3.284 1.00 1.00 H new ATOM 244 N CYS A 17 -2.627 7.683 2.780 1.00 1.00 N ATOM 245 CA CYS A 17 -2.597 6.221 2.471 1.00 1.00 C ATOM 246 C CYS A 17 -3.982 5.634 2.762 1.00 1.00 C ATOM 247 O CYS A 17 -4.500 4.872 1.973 1.00 1.00 O ATOM 248 CB CYS A 17 -1.584 5.478 3.346 1.00 1.00 C ATOM 249 SG CYS A 17 -1.642 3.689 3.088 1.00 1.00 S ATOM 0 H CYS A 17 -2.063 7.973 3.579 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.314 6.102 1.425 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.580 5.843 3.127 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.781 5.699 4.395 1.00 1.00 H new ATOM 254 N LYS A 18 -4.533 6.010 3.892 1.00 1.00 N ATOM 255 CA LYS A 18 -5.887 5.521 4.309 1.00 1.00 C ATOM 256 C LYS A 18 -6.865 5.706 3.135 1.00 1.00 C ATOM 257 O LYS A 18 -7.677 4.857 2.823 1.00 1.00 O ATOM 258 CB LYS A 18 -6.361 6.339 5.527 1.00 1.00 C ATOM 259 CG LYS A 18 -7.675 5.798 6.065 1.00 1.00 C ATOM 260 CD LYS A 18 -8.156 6.610 7.296 1.00 1.00 C ATOM 261 CE LYS A 18 -8.512 8.059 6.898 1.00 1.00 C ATOM 262 NZ LYS A 18 -9.015 8.799 8.092 1.00 1.00 N ATOM 0 H LYS A 18 -4.093 6.647 4.556 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.844 4.466 4.580 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.602 6.307 6.309 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.482 7.384 5.243 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.434 5.835 5.283 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.554 4.751 6.342 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.027 6.126 7.738 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.376 6.619 8.057 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.634 8.561 6.490 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.270 8.056 6.114 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.254 9.774 7.821 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.863 8.325 8.462 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.279 8.814 8.826 1.00 1.00 H new ATOM 276 N GLN A 19 -6.726 6.854 2.526 1.00 1.00 N ATOM 277 CA GLN A 19 -7.578 7.233 1.363 1.00 1.00 C ATOM 278 C GLN A 19 -7.243 6.412 0.104 1.00 1.00 C ATOM 279 O GLN A 19 -8.130 5.869 -0.520 1.00 1.00 O ATOM 280 CB GLN A 19 -7.371 8.740 1.102 1.00 1.00 C ATOM 281 CG GLN A 19 -8.284 9.227 -0.035 1.00 1.00 C ATOM 282 CD GLN A 19 -8.046 10.726 -0.264 1.00 1.00 C ATOM 283 OE1 GLN A 19 -8.278 11.546 0.594 1.00 1.00 O ATOM 284 NE2 GLN A 19 -7.585 11.124 -1.418 1.00 1.00 N ATOM 0 H GLN A 19 -6.041 7.561 2.794 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.621 7.019 1.596 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.582 9.304 2.011 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -6.329 8.929 0.844 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.077 8.670 -0.948 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -9.329 9.047 0.218 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -7.385 10.442 -2.150 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -7.424 12.117 -1.588 1.00 1.00 H new ATOM 293 N MET A 20 -5.975 6.345 -0.209 1.00 1.00 N ATOM 294 CA MET A 20 -5.482 5.610 -1.385 1.00 1.00 C ATOM 295 C MET A 20 -5.891 4.133 -1.383 1.00 1.00 C ATOM 296 O MET A 20 -6.532 3.652 -2.297 1.00 1.00 O ATOM 297 CB MET A 20 -3.947 5.775 -1.385 1.00 1.00 C ATOM 298 CG MET A 20 -3.485 5.859 -2.813 1.00 1.00 C ATOM 299 SD MET A 20 -1.705 5.970 -3.129 1.00 1.00 S ATOM 300 CE MET A 20 -1.357 4.196 -3.232 1.00 1.00 C ATOM 0 H MET A 20 -5.239 6.794 0.335 1.00 1.00 H new ATOM 0 HA MET A 20 -5.927 6.016 -2.293 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.661 6.674 -0.839 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.474 4.932 -0.881 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.863 4.981 -3.338 1.00 1.00 H new ATOM 0 HG3 MET A 20 -3.959 6.730 -3.266 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.292 4.044 -3.408 1.00 1.00 H new ATOM 0 HE2 MET A 20 -1.643 3.714 -2.297 1.00 1.00 H new ATOM 0 HE3 MET A 20 -1.926 3.761 -4.053 1.00 1.00 H new ATOM 310 N PHE A 21 -5.483 3.485 -0.326 1.00 1.00 N ATOM 311 CA PHE A 21 -5.750 2.037 -0.100 1.00 1.00 C ATOM 312 C PHE A 21 -6.614 1.746 1.129 1.00 1.00 C ATOM 313 O PHE A 21 -7.670 1.153 1.014 1.00 1.00 O ATOM 314 CB PHE A 21 -4.385 1.359 0.022 1.00 1.00 C ATOM 315 CG PHE A 21 -3.596 1.235 -1.298 1.00 1.00 C ATOM 316 CD1 PHE A 21 -4.180 1.366 -2.552 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.238 0.970 -1.232 1.00 1.00 C ATOM 318 CE1 PHE A 21 -3.425 1.234 -3.699 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.485 0.839 -2.380 1.00 1.00 C ATOM 320 CZ PHE A 21 -2.077 0.970 -3.612 1.00 1.00 C ATOM 0 H PHE A 21 -4.950 3.924 0.425 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.331 1.650 -0.937 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.781 1.918 0.737 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.528 0.361 0.437 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -5.237 1.574 -2.630 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -1.762 0.865 -0.268 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -3.893 1.338 -4.667 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.427 0.633 -2.310 1.00 1.00 H new ATOM 0 HZ PHE A 21 -1.486 0.866 -4.510 1.00 1.00 H new ATOM 330 N GLY A 22 -6.137 2.177 2.270 1.00 1.00 N ATOM 331 CA GLY A 22 -6.852 1.966 3.560 1.00 1.00 C ATOM 332 C GLY A 22 -5.897 1.312 4.558 1.00 1.00 C ATOM 333 O GLY A 22 -6.239 0.367 5.243 1.00 1.00 O ATOM 0 H GLY A 22 -5.255 2.681 2.360 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.211 2.918 3.951 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.727 1.334 3.406 1.00 1.00 H new ATOM 337 N LYS A 23 -4.712 1.866 4.588 1.00 1.00 N ATOM 338 CA LYS A 23 -3.618 1.397 5.489 1.00 1.00 C ATOM 339 C LYS A 23 -3.141 2.646 6.258 1.00 1.00 C ATOM 340 O LYS A 23 -2.067 3.153 5.998 1.00 1.00 O ATOM 341 CB LYS A 23 -2.481 0.789 4.622 1.00 1.00 C ATOM 342 CG LYS A 23 -2.935 -0.487 3.894 1.00 1.00 C ATOM 343 CD LYS A 23 -3.191 -1.615 4.914 1.00 1.00 C ATOM 344 CE LYS A 23 -3.522 -2.915 4.168 1.00 1.00 C ATOM 345 NZ LYS A 23 -3.701 -4.026 5.146 1.00 1.00 N ATOM 0 H LYS A 23 -4.449 2.657 4.000 1.00 1.00 H new ATOM 0 HA LYS A 23 -3.943 0.625 6.187 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.149 1.526 3.890 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.624 0.560 5.256 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.843 -0.287 3.325 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.173 -0.798 3.179 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.312 -1.758 5.543 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.014 -1.343 5.574 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.430 -2.786 3.579 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.721 -3.158 3.470 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.537 -4.936 4.671 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.022 -3.915 5.926 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.669 -4.003 5.525 1.00 1.00 H new ATOM 359 N PRO A 24 -3.956 3.113 7.182 1.00 1.00 N ATOM 360 CA PRO A 24 -3.850 4.485 7.766 1.00 1.00 C ATOM 361 C PRO A 24 -2.525 4.765 8.488 1.00 1.00 C ATOM 362 O PRO A 24 -2.306 5.868 8.945 1.00 1.00 O ATOM 363 CB PRO A 24 -5.063 4.589 8.692 1.00 1.00 C ATOM 364 CG PRO A 24 -5.260 3.126 9.134 1.00 1.00 C ATOM 365 CD PRO A 24 -5.084 2.363 7.807 1.00 1.00 C ATOM 0 HA PRO A 24 -3.849 5.246 6.985 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.874 5.248 9.539 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -5.939 4.979 8.174 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.525 2.823 9.879 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.245 2.961 9.572 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.840 1.313 7.967 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.985 2.391 7.194 1.00 1.00 H new ATOM 373 N ASN A 25 -1.692 3.761 8.565 1.00 1.00 N ATOM 374 CA ASN A 25 -0.372 3.872 9.226 1.00 1.00 C ATOM 375 C ASN A 25 0.668 3.694 8.146 1.00 1.00 C ATOM 376 O ASN A 25 0.884 2.621 7.620 1.00 1.00 O ATOM 377 CB ASN A 25 -0.233 2.795 10.295 1.00 1.00 C ATOM 378 CG ASN A 25 -1.072 1.537 9.987 1.00 1.00 C ATOM 379 OD1 ASN A 25 -2.287 1.561 10.014 1.00 1.00 O ATOM 380 ND2 ASN A 25 -0.469 0.420 9.686 1.00 1.00 N ATOM 0 H ASN A 25 -1.887 2.837 8.180 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.252 4.837 9.719 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.816 2.513 10.387 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -0.539 3.204 11.258 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -1.016 -0.415 9.478 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.550 0.382 9.659 1.00 1.00 H new ATOM 387 N GLY A 26 1.271 4.813 7.868 1.00 1.00 N ATOM 388 CA GLY A 26 2.338 4.885 6.836 1.00 1.00 C ATOM 389 C GLY A 26 3.485 5.824 7.211 1.00 1.00 C ATOM 390 O GLY A 26 3.433 6.529 8.200 1.00 1.00 O ATOM 0 H GLY A 26 1.064 5.702 8.324 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.738 3.885 6.667 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.900 5.216 5.894 1.00 1.00 H new ATOM 394 N LYS A 27 4.505 5.795 6.395 1.00 1.00 N ATOM 395 CA LYS A 27 5.706 6.668 6.621 1.00 1.00 C ATOM 396 C LYS A 27 6.038 7.365 5.301 1.00 1.00 C ATOM 397 O LYS A 27 5.482 7.007 4.285 1.00 1.00 O ATOM 398 CB LYS A 27 6.900 5.798 7.096 1.00 1.00 C ATOM 399 CG LYS A 27 7.223 4.681 6.089 1.00 1.00 C ATOM 400 CD LYS A 27 8.149 3.634 6.739 1.00 1.00 C ATOM 401 CE LYS A 27 9.593 4.166 6.824 1.00 1.00 C ATOM 402 NZ LYS A 27 10.477 3.136 7.440 1.00 1.00 N ATOM 0 H LYS A 27 4.562 5.198 5.570 1.00 1.00 H new ATOM 0 HA LYS A 27 5.503 7.414 7.390 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.778 6.429 7.234 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.667 5.358 8.066 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.301 4.205 5.754 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.702 5.104 5.206 1.00 1.00 H new ATOM 0 HD2 LYS A 27 7.786 3.390 7.737 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.129 2.712 6.158 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.955 4.420 5.828 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.619 5.081 7.416 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.449 3.501 7.495 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.136 2.914 8.397 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.463 2.274 6.859 1.00 1.00 H new ATOM 416 N CYS A 28 6.918 8.334 5.321 1.00 1.00 N ATOM 417 CA CYS A 28 7.279 9.037 4.065 1.00 1.00 C ATOM 418 C CYS A 28 8.670 8.586 3.608 1.00 1.00 C ATOM 419 O CYS A 28 9.451 8.076 4.388 1.00 1.00 O ATOM 420 CB CYS A 28 7.250 10.555 4.321 1.00 1.00 C ATOM 421 SG CYS A 28 7.697 11.646 2.947 1.00 1.00 S ATOM 0 H CYS A 28 7.400 8.665 6.157 1.00 1.00 H new ATOM 0 HA CYS A 28 6.566 8.797 3.276 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.245 10.821 4.648 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.923 10.768 5.152 1.00 1.00 H new ATOM 426 N MET A 29 8.925 8.797 2.342 1.00 1.00 N ATOM 427 CA MET A 29 10.210 8.424 1.708 1.00 1.00 C ATOM 428 C MET A 29 10.680 9.607 0.865 1.00 1.00 C ATOM 429 O MET A 29 10.491 9.622 -0.329 1.00 1.00 O ATOM 430 CB MET A 29 10.009 7.170 0.818 1.00 1.00 C ATOM 431 CG MET A 29 9.461 5.996 1.642 1.00 1.00 C ATOM 432 SD MET A 29 9.216 4.440 0.749 1.00 1.00 S ATOM 433 CE MET A 29 7.725 4.899 -0.163 1.00 1.00 C ATOM 0 H MET A 29 8.261 9.232 1.702 1.00 1.00 H new ATOM 0 HA MET A 29 10.958 8.187 2.465 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.320 7.402 0.006 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.957 6.888 0.361 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.143 5.811 2.472 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.507 6.297 2.075 1.00 1.00 H new ATOM 0 HE1 MET A 29 6.944 4.161 0.021 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.383 5.879 0.169 1.00 1.00 H new ATOM 0 HE3 MET A 29 7.947 4.934 -1.230 1.00 1.00 H new ATOM 443 N ASN A 30 11.271 10.548 1.567 1.00 1.00 N ATOM 444 CA ASN A 30 11.830 11.817 0.999 1.00 1.00 C ATOM 445 C ASN A 30 11.126 12.178 -0.306 1.00 1.00 C ATOM 446 O ASN A 30 11.720 12.348 -1.353 1.00 1.00 O ATOM 447 CB ASN A 30 13.356 11.599 0.802 1.00 1.00 C ATOM 448 CG ASN A 30 14.076 12.933 0.545 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.956 13.347 1.414 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 13.854 13.613 -0.431 1.00 1.00 N flip ATOM 0 H ASN A 30 11.394 10.478 2.577 1.00 1.00 H new ATOM 0 HA ASN A 30 11.665 12.657 1.674 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.775 11.120 1.687 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.525 10.923 -0.036 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.169 13.306 -1.122 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.352 14.493 -0.563 1.00 1.00 H new ATOM 457 N GLY A 31 9.832 12.267 -0.152 1.00 1.00 N ATOM 458 CA GLY A 31 8.942 12.607 -1.289 1.00 1.00 C ATOM 459 C GLY A 31 7.727 11.715 -1.480 1.00 1.00 C ATOM 460 O GLY A 31 6.678 12.240 -1.787 1.00 1.00 O ATOM 0 H GLY A 31 9.349 12.114 0.734 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.597 13.633 -1.159 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.532 12.583 -2.205 1.00 1.00 H new ATOM 464 N LYS A 32 7.844 10.423 -1.324 1.00 1.00 N ATOM 465 CA LYS A 32 6.673 9.558 -1.510 1.00 1.00 C ATOM 466 C LYS A 32 6.278 8.788 -0.255 1.00 1.00 C ATOM 467 O LYS A 32 7.095 8.349 0.516 1.00 1.00 O ATOM 468 CB LYS A 32 6.986 8.595 -2.554 1.00 1.00 C ATOM 469 CG LYS A 32 7.489 9.219 -3.834 1.00 1.00 C ATOM 470 CD LYS A 32 7.633 8.159 -4.957 1.00 1.00 C ATOM 471 CE LYS A 32 8.689 7.098 -4.586 1.00 1.00 C ATOM 472 NZ LYS A 32 8.828 6.118 -5.700 1.00 1.00 N ATOM 0 H LYS A 32 8.708 9.941 -1.075 1.00 1.00 H new ATOM 0 HA LYS A 32 5.833 10.202 -1.769 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.739 7.901 -2.180 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.093 8.009 -2.774 1.00 1.00 H new ATOM 0 HG2 LYS A 32 6.801 10.001 -4.155 1.00 1.00 H new ATOM 0 HG3 LYS A 32 8.453 9.696 -3.655 1.00 1.00 H new ATOM 0 HD2 LYS A 32 6.672 7.675 -5.130 1.00 1.00 H new ATOM 0 HD3 LYS A 32 7.916 8.648 -5.889 1.00 1.00 H new ATOM 0 HE2 LYS A 32 9.648 7.578 -4.389 1.00 1.00 H new ATOM 0 HE3 LYS A 32 8.396 6.584 -3.671 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 9.541 5.404 -5.447 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 7.914 5.651 -5.868 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 9.127 6.614 -6.564 1.00 1.00 H new ATOM 486 N CYS A 33 4.993 8.654 -0.139 1.00 1.00 N ATOM 487 CA CYS A 33 4.383 7.936 1.010 1.00 1.00 C ATOM 488 C CYS A 33 4.597 6.423 0.945 1.00 1.00 C ATOM 489 O CYS A 33 4.841 5.844 -0.087 1.00 1.00 O ATOM 490 CB CYS A 33 2.885 8.294 1.046 1.00 1.00 C ATOM 491 SG CYS A 33 1.735 7.426 2.142 1.00 1.00 S ATOM 0 H CYS A 33 4.320 9.022 -0.811 1.00 1.00 H new ATOM 0 HA CYS A 33 4.873 8.254 1.930 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.818 9.354 1.291 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.506 8.176 0.031 1.00 1.00 H new ATOM 496 N ARG A 34 4.490 5.851 2.107 1.00 1.00 N ATOM 497 CA ARG A 34 4.650 4.393 2.326 1.00 1.00 C ATOM 498 C ARG A 34 3.529 3.989 3.276 1.00 1.00 C ATOM 499 O ARG A 34 3.175 4.750 4.151 1.00 1.00 O ATOM 500 CB ARG A 34 5.998 4.167 2.970 1.00 1.00 C ATOM 501 CG ARG A 34 6.269 2.677 3.305 1.00 1.00 C ATOM 502 CD ARG A 34 6.680 1.909 2.037 1.00 1.00 C ATOM 503 NE ARG A 34 6.977 0.499 2.433 1.00 1.00 N ATOM 504 CZ ARG A 34 6.324 -0.491 1.900 1.00 1.00 C ATOM 505 NH1 ARG A 34 5.021 -0.473 1.891 1.00 1.00 N ATOM 506 NH2 ARG A 34 6.998 -1.484 1.392 1.00 1.00 N ATOM 0 H ARG A 34 4.286 6.369 2.962 1.00 1.00 H new ATOM 0 HA ARG A 34 4.600 3.812 1.405 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.779 4.531 2.302 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.061 4.756 3.885 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.057 2.604 4.054 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.376 2.226 3.737 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.880 1.938 1.297 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.555 2.369 1.578 1.00 1.00 H new ATOM 0 HE ARG A 34 7.699 0.311 3.128 1.00 1.00 H new ATOM 0 HH11 ARG A 34 4.519 0.315 2.301 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.503 -1.247 1.474 1.00 1.00 H new ATOM 0 HH21 ARG A 34 8.018 -1.474 1.418 1.00 1.00 H new ATOM 0 HH22 ARG A 34 6.506 -2.271 0.969 1.00 1.00 H new ATOM 520 N CYS A 35 3.013 2.812 3.083 1.00 1.00 N ATOM 521 CA CYS A 35 1.928 2.268 3.914 1.00 1.00 C ATOM 522 C CYS A 35 2.504 1.009 4.569 1.00 1.00 C ATOM 523 O CYS A 35 3.518 0.507 4.119 1.00 1.00 O ATOM 524 CB CYS A 35 0.774 1.913 3.020 1.00 1.00 C ATOM 525 SG CYS A 35 -0.019 3.179 2.004 1.00 1.00 S ATOM 0 H CYS A 35 3.321 2.180 2.344 1.00 1.00 H new ATOM 0 HA CYS A 35 1.574 2.974 4.665 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.118 1.128 2.346 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.001 1.475 3.651 1.00 1.00 H new ATOM 530 N TYR A 36 1.861 0.520 5.599 1.00 1.00 N ATOM 531 CA TYR A 36 2.374 -0.693 6.275 1.00 1.00 C ATOM 532 C TYR A 36 1.371 -1.837 6.057 1.00 1.00 C ATOM 533 O TYR A 36 0.275 -1.602 5.586 1.00 1.00 O ATOM 534 CB TYR A 36 2.521 -0.421 7.763 1.00 1.00 C ATOM 535 CG TYR A 36 3.269 0.880 8.115 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.262 1.439 7.345 1.00 1.00 C ATOM 537 CD2 TYR A 36 2.897 1.507 9.285 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.862 2.607 7.755 1.00 1.00 C ATOM 539 CE2 TYR A 36 3.496 2.671 9.690 1.00 1.00 C ATOM 540 CZ TYR A 36 4.484 3.229 8.925 1.00 1.00 C ATOM 541 OH TYR A 36 5.081 4.402 9.339 1.00 1.00 O ATOM 0 H TYR A 36 1.006 0.912 5.995 1.00 1.00 H new ATOM 0 HA TYR A 36 3.346 -0.967 5.865 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.528 -0.384 8.210 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.046 -1.260 8.221 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.569 0.964 6.425 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.118 1.072 9.894 1.00 1.00 H new ATOM 0 HE1 TYR A 36 5.642 3.044 7.150 1.00 1.00 H new ATOM 0 HE2 TYR A 36 3.189 3.146 10.610 1.00 1.00 H new ATOM 0 HH TYR A 36 4.682 4.691 10.186 1.00 1.00 H new ATOM 551 N SER A 37 1.809 -3.022 6.414 1.00 1.00 N ATOM 552 CA SER A 37 1.021 -4.301 6.302 1.00 1.00 C ATOM 553 C SER A 37 -0.462 -4.143 5.913 1.00 1.00 C ATOM 554 O SER A 37 -0.767 -4.518 4.793 1.00 1.00 O ATOM 555 CB SER A 37 1.150 -5.033 7.661 1.00 1.00 C ATOM 556 OG SER A 37 0.428 -6.244 7.487 1.00 1.00 O ATOM 557 OXT SER A 37 -1.210 -3.656 6.748 1.00 1.00 O ATOM 0 H SER A 37 2.741 -3.164 6.804 1.00 1.00 H new ATOM 0 HA SER A 37 1.443 -4.869 5.473 1.00 1.00 H new ATOM 0 HB2 SER A 37 2.194 -5.226 7.909 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.734 -4.437 8.473 1.00 1.00 H new ATOM 0 HG SER A 37 0.465 -6.769 8.314 1.00 1.00 H new TER 563 SER A 37