USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 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 Set 1.1: A 6 LYS NZ :NH3+ 161:sc= 0.265 (180deg=0) USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= 0.246 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.01 (180deg=-0.01) USER MOD Single : A 3 THR OG1 : rot -76:sc= 0.565 USER MOD Single : A 10 SER OG : rot 21:sc= 0.489 USER MOD Single : A 11 LYS NZ :NH3+ -98:sc= -1.88 (180deg=-4.72!) USER MOD Single : A 12 GLN : amide:sc= -1.01 X(o=-1,f=-1.4) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.368 K(o=-0.37,f=-1.5) USER MOD Single : A 20 MET CE :methyl 147:sc= -0.507 (180deg=-2.31!) USER MOD Single : A 23 LYS NZ :NH3+ -131:sc= -1.44 (180deg=-3.6!) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.657 F(o=-0.022,f=0.66) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= 0.947 F(o=-0.27,f=0.95) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -2.63 USER MOD Single : A 37 SER OG : rot -60:sc= 0.114 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 3.647 -0.880 1.493 1.00 1.00 N HETATM 2 CA PCA A 1 4.079 -0.750 0.074 1.00 1.00 C HETATM 3 CB PCA A 1 2.946 -1.400 -0.711 1.00 1.00 C HETATM 4 CG PCA A 1 1.729 -1.180 0.204 1.00 1.00 C HETATM 5 CD PCA A 1 2.369 -1.118 1.600 1.00 1.00 C HETATM 6 OE PCA A 1 1.753 -1.271 2.636 1.00 1.00 O HETATM 7 C PCA A 1 4.344 0.695 -0.306 1.00 1.00 C HETATM 8 O PCA A 1 4.328 1.575 0.519 1.00 1.00 O HETATM 0 H2 PCA A 1 3.476 -1.882 1.713 1.00 1.00 H new HETATM 0 HA PCA A 1 5.032 -1.236 -0.134 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.809 -0.932 -1.686 1.00 1.00 H new HETATM 0 HB3 PCA A 1 3.132 -2.459 -0.889 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.199 -0.260 -0.040 1.00 1.00 H new HETATM 0 HG3 PCA A 1 1.009 -1.994 0.124 1.00 1.00 H new ATOM 15 N PHE A 2 4.578 0.902 -1.572 1.00 1.00 N ATOM 16 CA PHE A 2 4.850 2.235 -2.118 1.00 1.00 C ATOM 17 C PHE A 2 3.529 2.926 -2.491 1.00 1.00 C ATOM 18 O PHE A 2 2.492 2.292 -2.522 1.00 1.00 O ATOM 19 CB PHE A 2 5.754 1.968 -3.298 1.00 1.00 C ATOM 20 CG PHE A 2 5.147 0.940 -4.281 1.00 1.00 C ATOM 21 CD1 PHE A 2 4.074 1.274 -5.090 1.00 1.00 C ATOM 22 CD2 PHE A 2 5.670 -0.329 -4.359 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.536 0.349 -5.959 1.00 1.00 C ATOM 24 CE2 PHE A 2 5.131 -1.256 -5.229 1.00 1.00 C ATOM 25 CZ PHE A 2 4.064 -0.914 -6.029 1.00 1.00 C ATOM 0 H PHE A 2 4.589 0.159 -2.270 1.00 1.00 H new ATOM 0 HA PHE A 2 5.330 2.919 -1.418 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.945 2.903 -3.825 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.716 1.601 -2.940 1.00 1.00 H new ATOM 0 HD1 PHE A 2 3.655 2.268 -5.040 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.508 -0.603 -3.735 1.00 1.00 H new ATOM 0 HE1 PHE A 2 2.698 0.619 -6.585 1.00 1.00 H new ATOM 0 HE2 PHE A 2 5.547 -2.251 -5.282 1.00 1.00 H new ATOM 0 HZ PHE A 2 3.644 -1.639 -6.710 1.00 1.00 H new ATOM 35 N THR A 3 3.615 4.205 -2.760 1.00 1.00 N ATOM 36 CA THR A 3 2.399 4.995 -3.135 1.00 1.00 C ATOM 37 C THR A 3 2.594 5.780 -4.439 1.00 1.00 C ATOM 38 O THR A 3 3.591 5.643 -5.123 1.00 1.00 O ATOM 39 CB THR A 3 2.056 5.968 -1.984 1.00 1.00 C ATOM 40 OG1 THR A 3 3.191 6.816 -1.876 1.00 1.00 O ATOM 41 CG2 THR A 3 1.952 5.223 -0.636 1.00 1.00 C ATOM 0 H THR A 3 4.482 4.741 -2.736 1.00 1.00 H new ATOM 0 HA THR A 3 1.580 4.295 -3.301 1.00 1.00 H new ATOM 0 HB THR A 3 1.114 6.477 -2.186 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.917 6.335 -1.426 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.710 5.933 0.155 1.00 1.00 H new ATOM 0 HG22 THR A 3 1.169 4.467 -0.697 1.00 1.00 H new ATOM 0 HG23 THR A 3 2.904 4.742 -0.412 1.00 1.00 H new ATOM 49 N ASP A 4 1.600 6.581 -4.716 1.00 1.00 N ATOM 50 CA ASP A 4 1.557 7.449 -5.930 1.00 1.00 C ATOM 51 C ASP A 4 1.355 8.919 -5.527 1.00 1.00 C ATOM 52 O ASP A 4 1.431 9.803 -6.360 1.00 1.00 O ATOM 53 CB ASP A 4 0.410 6.961 -6.817 1.00 1.00 C ATOM 54 CG ASP A 4 0.316 7.799 -8.108 1.00 1.00 C ATOM 55 OD1 ASP A 4 1.256 7.720 -8.881 1.00 1.00 O ATOM 56 OD2 ASP A 4 -0.684 8.473 -8.245 1.00 1.00 O ATOM 0 H ASP A 4 0.777 6.672 -4.120 1.00 1.00 H new ATOM 0 HA ASP A 4 2.498 7.388 -6.477 1.00 1.00 H new ATOM 0 HB2 ASP A 4 0.562 5.912 -7.070 1.00 1.00 H new ATOM 0 HB3 ASP A 4 -0.530 7.023 -6.269 1.00 1.00 H new ATOM 61 N VAL A 5 1.108 9.129 -4.258 1.00 1.00 N ATOM 62 CA VAL A 5 0.888 10.513 -3.725 1.00 1.00 C ATOM 63 C VAL A 5 2.072 10.881 -2.824 1.00 1.00 C ATOM 64 O VAL A 5 2.627 10.044 -2.139 1.00 1.00 O ATOM 65 CB VAL A 5 -0.434 10.531 -2.924 1.00 1.00 C ATOM 66 CG1 VAL A 5 -0.709 11.955 -2.381 1.00 1.00 C ATOM 67 CG2 VAL A 5 -1.601 10.114 -3.846 1.00 1.00 C ATOM 0 H VAL A 5 1.048 8.390 -3.557 1.00 1.00 H new ATOM 0 HA VAL A 5 0.819 11.238 -4.536 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.349 9.835 -2.090 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.643 11.956 -1.818 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.109 12.259 -1.728 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.787 12.653 -3.214 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.533 10.127 -3.281 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -1.673 10.812 -4.680 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.422 9.109 -4.228 1.00 1.00 H new ATOM 77 N LYS A 6 2.410 12.146 -2.868 1.00 1.00 N ATOM 78 CA LYS A 6 3.545 12.671 -2.057 1.00 1.00 C ATOM 79 C LYS A 6 3.332 12.761 -0.541 1.00 1.00 C ATOM 80 O LYS A 6 2.236 12.561 -0.049 1.00 1.00 O ATOM 81 CB LYS A 6 3.925 14.072 -2.631 1.00 1.00 C ATOM 82 CG LYS A 6 2.746 15.091 -2.655 1.00 1.00 C ATOM 83 CD LYS A 6 2.268 15.558 -1.249 1.00 1.00 C ATOM 84 CE LYS A 6 3.421 16.203 -0.448 1.00 1.00 C ATOM 85 NZ LYS A 6 2.959 16.542 0.919 1.00 1.00 N ATOM 0 H LYS A 6 1.938 12.845 -3.441 1.00 1.00 H new ATOM 0 HA LYS A 6 4.344 11.936 -2.150 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.738 14.488 -2.036 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.303 13.947 -3.645 1.00 1.00 H new ATOM 0 HG2 LYS A 6 3.050 15.965 -3.231 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.904 14.641 -3.180 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.454 16.274 -1.359 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.871 14.706 -0.697 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.267 15.517 -0.396 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.770 17.102 -0.956 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.782 16.668 1.542 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.408 17.424 0.891 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.362 15.773 1.284 1.00 1.00 H new ATOM 99 N CYS A 7 4.414 13.050 0.136 1.00 1.00 N ATOM 100 CA CYS A 7 4.382 13.185 1.627 1.00 1.00 C ATOM 101 C CYS A 7 5.279 14.332 2.078 1.00 1.00 C ATOM 102 O CYS A 7 6.006 14.928 1.305 1.00 1.00 O ATOM 103 CB CYS A 7 4.876 11.897 2.315 1.00 1.00 C ATOM 104 SG CYS A 7 6.493 11.237 1.839 1.00 1.00 S ATOM 0 H CYS A 7 5.331 13.200 -0.285 1.00 1.00 H new ATOM 0 HA CYS A 7 3.347 13.378 1.909 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.895 12.080 3.389 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.134 11.119 2.137 1.00 1.00 H new ATOM 109 N THR A 8 5.170 14.576 3.352 1.00 1.00 N ATOM 110 CA THR A 8 5.909 15.609 4.071 1.00 1.00 C ATOM 111 C THR A 8 6.680 14.855 5.159 1.00 1.00 C ATOM 112 O THR A 8 7.871 15.032 5.332 1.00 1.00 O ATOM 113 CB THR A 8 4.917 16.616 4.685 1.00 1.00 C ATOM 114 OG1 THR A 8 4.183 17.114 3.576 1.00 1.00 O ATOM 115 CG2 THR A 8 5.648 17.849 5.245 1.00 1.00 C ATOM 0 H THR A 8 4.541 14.046 3.956 1.00 1.00 H new ATOM 0 HA THR A 8 6.582 16.178 3.430 1.00 1.00 H new ATOM 0 HB THR A 8 4.336 16.135 5.472 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.522 17.767 3.888 1.00 1.00 H new ATOM 0 HG21 THR A 8 4.921 18.541 5.671 1.00 1.00 H new ATOM 0 HG22 THR A 8 6.348 17.536 6.019 1.00 1.00 H new ATOM 0 HG23 THR A 8 6.193 18.345 4.442 1.00 1.00 H new ATOM 123 N GLY A 9 5.939 14.031 5.852 1.00 1.00 N ATOM 124 CA GLY A 9 6.493 13.200 6.959 1.00 1.00 C ATOM 125 C GLY A 9 5.605 11.965 7.132 1.00 1.00 C ATOM 126 O GLY A 9 4.538 11.891 6.552 1.00 1.00 O ATOM 0 H GLY A 9 4.941 13.897 5.690 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.517 12.902 6.733 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.526 13.775 7.884 1.00 1.00 H new ATOM 130 N SER A 10 6.080 11.032 7.923 1.00 1.00 N ATOM 131 CA SER A 10 5.327 9.771 8.196 1.00 1.00 C ATOM 132 C SER A 10 3.833 10.076 8.449 1.00 1.00 C ATOM 133 O SER A 10 2.960 9.588 7.760 1.00 1.00 O ATOM 134 CB SER A 10 5.960 9.096 9.418 1.00 1.00 C ATOM 135 OG SER A 10 5.178 7.929 9.641 1.00 1.00 O ATOM 0 H SER A 10 6.979 11.096 8.400 1.00 1.00 H new ATOM 0 HA SER A 10 5.382 9.106 7.334 1.00 1.00 H new ATOM 0 HB2 SER A 10 7.004 8.842 9.232 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.942 9.755 10.286 1.00 1.00 H new ATOM 0 HG SER A 10 4.697 7.696 8.820 1.00 1.00 H new ATOM 141 N LYS A 11 3.621 10.889 9.454 1.00 1.00 N ATOM 142 CA LYS A 11 2.263 11.330 9.886 1.00 1.00 C ATOM 143 C LYS A 11 1.356 11.800 8.735 1.00 1.00 C ATOM 144 O LYS A 11 0.175 11.522 8.742 1.00 1.00 O ATOM 145 CB LYS A 11 2.466 12.451 10.924 1.00 1.00 C ATOM 146 CG LYS A 11 3.215 13.660 10.301 1.00 1.00 C ATOM 147 CD LYS A 11 3.574 14.741 11.356 1.00 1.00 C ATOM 148 CE LYS A 11 2.320 15.406 11.973 1.00 1.00 C ATOM 149 NZ LYS A 11 1.627 14.480 12.914 1.00 1.00 N ATOM 0 H LYS A 11 4.375 11.282 10.018 1.00 1.00 H new ATOM 0 HA LYS A 11 1.737 10.474 10.309 1.00 1.00 H new ATOM 0 HB2 LYS A 11 1.499 12.776 11.307 1.00 1.00 H new ATOM 0 HB3 LYS A 11 3.032 12.067 11.773 1.00 1.00 H new ATOM 0 HG2 LYS A 11 4.128 13.309 9.819 1.00 1.00 H new ATOM 0 HG3 LYS A 11 2.595 14.107 9.524 1.00 1.00 H new ATOM 0 HD2 LYS A 11 4.168 14.287 12.149 1.00 1.00 H new ATOM 0 HD3 LYS A 11 4.195 15.506 10.891 1.00 1.00 H new ATOM 0 HE2 LYS A 11 2.609 16.315 12.500 1.00 1.00 H new ATOM 0 HE3 LYS A 11 1.634 15.702 11.179 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 0.832 14.021 12.426 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 2.296 13.755 13.244 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 1.269 15.017 13.729 1.00 1.00 H new ATOM 163 N GLN A 12 1.924 12.505 7.787 1.00 1.00 N ATOM 164 CA GLN A 12 1.144 13.015 6.621 1.00 1.00 C ATOM 165 C GLN A 12 0.727 11.870 5.690 1.00 1.00 C ATOM 166 O GLN A 12 -0.310 11.893 5.069 1.00 1.00 O ATOM 167 CB GLN A 12 2.007 14.018 5.866 1.00 1.00 C ATOM 168 CG GLN A 12 1.576 15.474 6.159 1.00 1.00 C ATOM 169 CD GLN A 12 1.935 15.845 7.604 1.00 1.00 C ATOM 170 OE1 GLN A 12 3.094 15.931 7.966 1.00 1.00 O ATOM 171 NE2 GLN A 12 0.976 16.071 8.460 1.00 1.00 N ATOM 0 H GLN A 12 2.914 12.752 7.774 1.00 1.00 H new ATOM 0 HA GLN A 12 0.233 13.494 6.979 1.00 1.00 H new ATOM 0 HB2 GLN A 12 3.052 13.884 6.147 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.937 13.826 4.795 1.00 1.00 H new ATOM 0 HG2 GLN A 12 2.070 16.155 5.466 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.503 15.583 6.002 1.00 1.00 H new ATOM 0 HE21 GLN A 12 0.002 16.001 8.165 1.00 1.00 H new ATOM 0 HE22 GLN A 12 1.200 16.318 9.424 1.00 1.00 H new ATOM 180 N CYS A 13 1.586 10.888 5.640 1.00 1.00 N ATOM 181 CA CYS A 13 1.346 9.701 4.780 1.00 1.00 C ATOM 182 C CYS A 13 0.313 8.730 5.368 1.00 1.00 C ATOM 183 O CYS A 13 -0.126 7.835 4.682 1.00 1.00 O ATOM 184 CB CYS A 13 2.681 9.014 4.574 1.00 1.00 C ATOM 185 SG CYS A 13 2.653 7.390 3.794 1.00 1.00 S ATOM 0 H CYS A 13 2.458 10.861 6.169 1.00 1.00 H new ATOM 0 HA CYS A 13 0.922 10.030 3.831 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.310 9.669 3.971 1.00 1.00 H new ATOM 0 HB3 CYS A 13 3.165 8.915 5.546 1.00 1.00 H new ATOM 190 N TRP A 14 -0.025 8.923 6.617 1.00 1.00 N ATOM 191 CA TRP A 14 -1.023 8.038 7.270 1.00 1.00 C ATOM 192 C TRP A 14 -2.415 8.253 6.612 1.00 1.00 C ATOM 193 O TRP A 14 -2.968 7.301 6.090 1.00 1.00 O ATOM 194 CB TRP A 14 -1.013 8.397 8.764 1.00 1.00 C ATOM 195 CG TRP A 14 0.075 7.635 9.526 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.321 7.358 9.055 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.035 7.141 10.780 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.882 6.711 10.057 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.150 6.528 11.141 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.098 7.162 11.684 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.289 5.935 12.392 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.961 6.570 12.937 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.227 5.957 13.292 1.00 1.00 C ATOM 0 H TRP A 14 0.352 9.661 7.212 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.786 6.981 7.151 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -0.854 9.469 8.879 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -1.987 8.171 9.198 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.747 7.607 8.094 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.840 6.366 9.998 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.028 7.638 11.411 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.219 5.458 12.664 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.786 6.590 13.634 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.330 5.497 14.264 1.00 1.00 H new ATOM 214 N PRO A 15 -2.951 9.461 6.634 1.00 1.00 N ATOM 215 CA PRO A 15 -4.229 9.791 5.945 1.00 1.00 C ATOM 216 C PRO A 15 -4.089 9.610 4.427 1.00 1.00 C ATOM 217 O PRO A 15 -4.984 9.079 3.801 1.00 1.00 O ATOM 218 CB PRO A 15 -4.531 11.232 6.364 1.00 1.00 C ATOM 219 CG PRO A 15 -3.122 11.817 6.576 1.00 1.00 C ATOM 220 CD PRO A 15 -2.399 10.673 7.307 1.00 1.00 C ATOM 0 HA PRO A 15 -5.052 9.132 6.221 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.083 11.772 5.595 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.129 11.274 7.274 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.639 12.066 5.631 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.146 12.729 7.172 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.317 10.741 7.197 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.612 10.676 8.376 1.00 1.00 H new ATOM 228 N VAL A 16 -2.984 10.058 3.876 1.00 1.00 N ATOM 229 CA VAL A 16 -2.769 9.916 2.399 1.00 1.00 C ATOM 230 C VAL A 16 -2.895 8.445 1.979 1.00 1.00 C ATOM 231 O VAL A 16 -3.562 8.138 1.009 1.00 1.00 O ATOM 232 CB VAL A 16 -1.390 10.473 2.063 1.00 1.00 C ATOM 233 CG1 VAL A 16 -0.958 10.122 0.618 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.410 12.013 2.200 1.00 1.00 C ATOM 0 H VAL A 16 -2.225 10.514 4.383 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.528 10.473 1.850 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.680 10.024 2.757 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.030 10.539 0.422 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.925 9.039 0.501 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.675 10.541 -0.088 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.425 12.412 1.960 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.147 12.430 1.514 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -1.672 12.284 3.223 1.00 1.00 H new ATOM 244 N CYS A 17 -2.253 7.584 2.728 1.00 1.00 N ATOM 245 CA CYS A 17 -2.317 6.129 2.398 1.00 1.00 C ATOM 246 C CYS A 17 -3.737 5.634 2.671 1.00 1.00 C ATOM 247 O CYS A 17 -4.276 4.878 1.889 1.00 1.00 O ATOM 248 CB CYS A 17 -1.354 5.307 3.262 1.00 1.00 C ATOM 249 SG CYS A 17 -1.471 3.535 2.920 1.00 1.00 S ATOM 0 H CYS A 17 -1.693 7.823 3.546 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.037 6.005 1.352 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.332 5.643 3.084 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.570 5.487 4.315 1.00 1.00 H new ATOM 254 N LYS A 18 -4.295 6.067 3.777 1.00 1.00 N ATOM 255 CA LYS A 18 -5.689 5.656 4.151 1.00 1.00 C ATOM 256 C LYS A 18 -6.613 5.901 2.942 1.00 1.00 C ATOM 257 O LYS A 18 -7.461 5.100 2.601 1.00 1.00 O ATOM 258 CB LYS A 18 -6.152 6.502 5.349 1.00 1.00 C ATOM 259 CG LYS A 18 -7.451 5.963 5.918 1.00 1.00 C ATOM 260 CD LYS A 18 -7.895 6.777 7.161 1.00 1.00 C ATOM 261 CE LYS A 18 -8.244 8.233 6.779 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.709 8.971 7.987 1.00 1.00 N ATOM 0 H LYS A 18 -3.841 6.693 4.443 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.719 4.601 4.424 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.383 6.499 6.121 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.288 7.538 5.038 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.230 6.002 5.156 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.325 4.915 6.191 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.761 6.301 7.620 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.098 6.774 7.905 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.371 8.727 6.353 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.020 8.242 6.014 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -8.943 9.950 7.727 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.554 8.505 8.375 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -7.955 8.974 8.704 1.00 1.00 H new ATOM 276 N GLN A 19 -6.393 7.036 2.335 1.00 1.00 N ATOM 277 CA GLN A 19 -7.187 7.455 1.144 1.00 1.00 C ATOM 278 C GLN A 19 -6.866 6.626 -0.103 1.00 1.00 C ATOM 279 O GLN A 19 -7.761 6.111 -0.744 1.00 1.00 O ATOM 280 CB GLN A 19 -6.902 8.959 0.899 1.00 1.00 C ATOM 281 CG GLN A 19 -7.640 9.510 -0.345 1.00 1.00 C ATOM 282 CD GLN A 19 -9.166 9.400 -0.192 1.00 1.00 C ATOM 283 OE1 GLN A 19 -9.735 8.328 -0.183 1.00 1.00 O ATOM 284 NE2 GLN A 19 -9.866 10.495 -0.066 1.00 1.00 N ATOM 0 H GLN A 19 -5.679 7.706 2.622 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.245 7.286 1.343 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.203 9.530 1.778 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -5.829 9.106 0.775 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -7.364 10.553 -0.501 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -7.322 8.960 -1.231 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.399 11.402 -0.072 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -10.879 10.443 0.038 1.00 1.00 H new ATOM 293 N MET A 20 -5.597 6.525 -0.412 1.00 1.00 N ATOM 294 CA MET A 20 -5.120 5.776 -1.591 1.00 1.00 C ATOM 295 C MET A 20 -5.531 4.296 -1.600 1.00 1.00 C ATOM 296 O MET A 20 -6.093 3.810 -2.562 1.00 1.00 O ATOM 297 CB MET A 20 -3.576 5.922 -1.635 1.00 1.00 C ATOM 298 CG MET A 20 -3.163 6.275 -3.063 1.00 1.00 C ATOM 299 SD MET A 20 -1.395 6.461 -3.414 1.00 1.00 S ATOM 300 CE MET A 20 -1.058 4.780 -3.992 1.00 1.00 C ATOM 0 H MET A 20 -4.850 6.953 0.135 1.00 1.00 H new ATOM 0 HA MET A 20 -5.590 6.197 -2.480 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.249 6.698 -0.943 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.099 4.994 -1.321 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.556 5.503 -3.725 1.00 1.00 H new ATOM 0 HG3 MET A 20 -3.657 7.208 -3.333 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.285 4.807 -4.760 1.00 1.00 H new ATOM 0 HE2 MET A 20 -0.718 4.169 -3.156 1.00 1.00 H new ATOM 0 HE3 MET A 20 -1.968 4.349 -4.409 1.00 1.00 H new ATOM 310 N PHE A 21 -5.228 3.643 -0.509 1.00 1.00 N ATOM 311 CA PHE A 21 -5.545 2.190 -0.328 1.00 1.00 C ATOM 312 C PHE A 21 -6.525 1.902 0.811 1.00 1.00 C ATOM 313 O PHE A 21 -7.570 1.323 0.585 1.00 1.00 O ATOM 314 CB PHE A 21 -4.239 1.427 -0.067 1.00 1.00 C ATOM 315 CG PHE A 21 -3.548 1.009 -1.376 1.00 1.00 C ATOM 316 CD1 PHE A 21 -2.982 1.937 -2.232 1.00 1.00 C ATOM 317 CD2 PHE A 21 -3.483 -0.324 -1.712 1.00 1.00 C ATOM 318 CE1 PHE A 21 -2.368 1.528 -3.398 1.00 1.00 C ATOM 319 CE2 PHE A 21 -2.870 -0.731 -2.876 1.00 1.00 C ATOM 320 CZ PHE A 21 -2.310 0.190 -3.721 1.00 1.00 C ATOM 0 H PHE A 21 -4.759 4.069 0.291 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.033 1.861 -1.246 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.563 2.052 0.517 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.450 0.541 0.531 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -3.021 2.988 -1.986 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.919 -1.061 -1.054 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -1.931 2.260 -4.061 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -2.831 -1.781 -3.124 1.00 1.00 H new ATOM 0 HZ PHE A 21 -1.827 -0.130 -4.633 1.00 1.00 H new ATOM 330 N GLY A 22 -6.164 2.315 2.000 1.00 1.00 N ATOM 331 CA GLY A 22 -7.019 2.097 3.198 1.00 1.00 C ATOM 332 C GLY A 22 -6.229 1.550 4.390 1.00 1.00 C ATOM 333 O GLY A 22 -6.696 0.683 5.103 1.00 1.00 O ATOM 0 H GLY A 22 -5.290 2.806 2.191 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.491 3.038 3.480 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.820 1.402 2.947 1.00 1.00 H new ATOM 337 N LYS A 23 -5.046 2.088 4.557 1.00 1.00 N ATOM 338 CA LYS A 23 -4.144 1.684 5.677 1.00 1.00 C ATOM 339 C LYS A 23 -3.741 2.993 6.380 1.00 1.00 C ATOM 340 O LYS A 23 -2.908 3.717 5.864 1.00 1.00 O ATOM 341 CB LYS A 23 -2.879 0.960 5.142 1.00 1.00 C ATOM 342 CG LYS A 23 -3.251 -0.430 4.571 1.00 1.00 C ATOM 343 CD LYS A 23 -3.379 -0.423 3.028 1.00 1.00 C ATOM 344 CE LYS A 23 -1.992 -0.186 2.393 1.00 1.00 C ATOM 345 NZ LYS A 23 -2.043 -0.410 0.923 1.00 1.00 N ATOM 0 H LYS A 23 -4.660 2.809 3.947 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.645 0.991 6.353 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.408 1.564 4.367 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -2.151 0.847 5.945 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.492 -1.155 4.866 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.194 -0.759 5.009 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.790 -1.372 2.683 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.072 0.358 2.714 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -1.661 0.832 2.600 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.261 -0.857 2.843 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.260 -1.033 0.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.949 -0.855 0.671 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -1.956 0.501 0.430 1.00 1.00 H new ATOM 359 N PRO A 24 -4.328 3.282 7.523 1.00 1.00 N ATOM 360 CA PRO A 24 -4.214 4.616 8.180 1.00 1.00 C ATOM 361 C PRO A 24 -2.815 4.884 8.756 1.00 1.00 C ATOM 362 O PRO A 24 -2.624 5.843 9.475 1.00 1.00 O ATOM 363 CB PRO A 24 -5.308 4.583 9.242 1.00 1.00 C ATOM 364 CG PRO A 24 -5.263 3.102 9.682 1.00 1.00 C ATOM 365 CD PRO A 24 -5.171 2.355 8.334 1.00 1.00 C ATOM 0 HA PRO A 24 -4.344 5.440 7.479 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.099 5.263 10.068 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.281 4.862 8.838 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.404 2.894 10.320 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.153 2.818 10.243 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.710 1.373 8.442 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -6.152 2.199 7.886 1.00 1.00 H new ATOM 373 N ASN A 25 -1.885 4.027 8.421 1.00 1.00 N ATOM 374 CA ASN A 25 -0.494 4.139 8.884 1.00 1.00 C ATOM 375 C ASN A 25 0.364 4.368 7.655 1.00 1.00 C ATOM 376 O ASN A 25 -0.119 4.493 6.548 1.00 1.00 O ATOM 377 CB ASN A 25 -0.190 2.847 9.585 1.00 1.00 C ATOM 378 CG ASN A 25 -1.053 2.730 10.849 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.920 1.759 10.931 1.00 1.00 O flip ATOM 380 ND2 ASN A 25 -0.945 3.518 11.767 1.00 1.00 N flip ATOM 0 H ASN A 25 -2.055 3.223 7.817 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.308 4.962 9.574 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.386 2.006 8.920 1.00 1.00 H new ATOM 0 HB3 ASN A 25 0.867 2.805 9.849 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -0.269 4.279 11.709 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -1.531 3.418 12.596 1.00 1.00 H new ATOM 387 N GLY A 26 1.642 4.412 7.902 1.00 1.00 N ATOM 388 CA GLY A 26 2.606 4.631 6.789 1.00 1.00 C ATOM 389 C GLY A 26 3.796 5.492 7.191 1.00 1.00 C ATOM 390 O GLY A 26 3.885 5.994 8.291 1.00 1.00 O ATOM 0 H GLY A 26 2.061 4.306 8.826 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.967 3.666 6.434 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.088 5.104 5.955 1.00 1.00 H new ATOM 394 N LYS A 27 4.682 5.615 6.241 1.00 1.00 N ATOM 395 CA LYS A 27 5.937 6.414 6.404 1.00 1.00 C ATOM 396 C LYS A 27 6.128 7.315 5.187 1.00 1.00 C ATOM 397 O LYS A 27 5.326 7.285 4.279 1.00 1.00 O ATOM 398 CB LYS A 27 7.101 5.422 6.542 1.00 1.00 C ATOM 399 CG LYS A 27 7.188 4.893 7.955 1.00 1.00 C ATOM 400 CD LYS A 27 8.195 3.704 7.988 1.00 1.00 C ATOM 401 CE LYS A 27 9.645 4.216 7.890 1.00 1.00 C ATOM 402 NZ LYS A 27 10.592 3.066 7.949 1.00 1.00 N ATOM 0 H LYS A 27 4.586 5.179 5.324 1.00 1.00 H new ATOM 0 HA LYS A 27 5.889 7.051 7.287 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.964 4.594 5.846 1.00 1.00 H new ATOM 0 HB3 LYS A 27 8.037 5.912 6.274 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.514 5.682 8.633 1.00 1.00 H new ATOM 0 HG3 LYS A 27 6.206 4.565 8.296 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.066 3.137 8.910 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.988 3.023 7.163 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.784 4.766 6.959 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.851 4.911 8.704 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.569 3.417 7.882 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.467 2.559 8.848 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.402 2.419 7.157 1.00 1.00 H new ATOM 416 N CYS A 28 7.174 8.100 5.190 1.00 1.00 N ATOM 417 CA CYS A 28 7.445 8.998 4.046 1.00 1.00 C ATOM 418 C CYS A 28 8.751 8.520 3.402 1.00 1.00 C ATOM 419 O CYS A 28 9.576 7.899 4.045 1.00 1.00 O ATOM 420 CB CYS A 28 7.561 10.445 4.556 1.00 1.00 C ATOM 421 SG CYS A 28 7.779 11.747 3.314 1.00 1.00 S ATOM 0 H CYS A 28 7.855 8.152 5.948 1.00 1.00 H new ATOM 0 HA CYS A 28 6.643 8.975 3.308 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.663 10.673 5.131 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.403 10.493 5.247 1.00 1.00 H new ATOM 426 N MET A 29 8.894 8.836 2.142 1.00 1.00 N ATOM 427 CA MET A 29 10.082 8.459 1.341 1.00 1.00 C ATOM 428 C MET A 29 10.541 9.709 0.594 1.00 1.00 C ATOM 429 O MET A 29 10.331 9.836 -0.590 1.00 1.00 O ATOM 430 CB MET A 29 9.694 7.323 0.347 1.00 1.00 C ATOM 431 CG MET A 29 9.044 6.143 1.096 1.00 1.00 C ATOM 432 SD MET A 29 8.517 4.720 0.107 1.00 1.00 S ATOM 433 CE MET A 29 10.039 3.745 0.217 1.00 1.00 C ATOM 0 H MET A 29 8.198 9.366 1.617 1.00 1.00 H new ATOM 0 HA MET A 29 10.890 8.088 1.972 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.003 7.709 -0.403 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.581 6.979 -0.184 1.00 1.00 H new ATOM 0 HG2 MET A 29 9.751 5.789 1.846 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.174 6.522 1.632 1.00 1.00 H new ATOM 0 HE1 MET A 29 9.916 2.814 -0.337 1.00 1.00 H new ATOM 0 HE2 MET A 29 10.867 4.313 -0.207 1.00 1.00 H new ATOM 0 HE3 MET A 29 10.252 3.520 1.262 1.00 1.00 H new ATOM 443 N ASN A 30 11.156 10.583 1.354 1.00 1.00 N ATOM 444 CA ASN A 30 11.698 11.891 0.857 1.00 1.00 C ATOM 445 C ASN A 30 10.852 12.431 -0.307 1.00 1.00 C ATOM 446 O ASN A 30 11.335 12.719 -1.386 1.00 1.00 O ATOM 447 CB ASN A 30 13.175 11.644 0.442 1.00 1.00 C ATOM 448 CG ASN A 30 13.926 12.971 0.249 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.922 13.248 1.045 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 13.623 13.770 -0.607 1.00 1.00 N flip ATOM 0 H ASN A 30 11.312 10.434 2.351 1.00 1.00 H new ATOM 0 HA ASN A 30 11.654 12.653 1.635 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.675 11.047 1.205 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.204 11.068 -0.483 1.00 1.00 H new ATOM 0 HD21 ASN A 30 12.847 13.571 -1.239 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.143 14.643 -0.697 1.00 1.00 H new ATOM 457 N GLY A 31 9.580 12.533 -0.017 1.00 1.00 N ATOM 458 CA GLY A 31 8.593 13.040 -1.007 1.00 1.00 C ATOM 459 C GLY A 31 7.459 12.101 -1.373 1.00 1.00 C ATOM 460 O GLY A 31 6.414 12.611 -1.707 1.00 1.00 O ATOM 0 H GLY A 31 9.179 12.279 0.886 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.161 13.961 -0.617 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.128 13.301 -1.920 1.00 1.00 H new ATOM 464 N LYS A 32 7.636 10.803 -1.339 1.00 1.00 N ATOM 465 CA LYS A 32 6.548 9.881 -1.684 1.00 1.00 C ATOM 466 C LYS A 32 6.157 9.106 -0.431 1.00 1.00 C ATOM 467 O LYS A 32 6.986 8.736 0.363 1.00 1.00 O ATOM 468 CB LYS A 32 7.019 8.913 -2.695 1.00 1.00 C ATOM 469 CG LYS A 32 7.765 9.506 -3.903 1.00 1.00 C ATOM 470 CD LYS A 32 9.241 9.859 -3.570 1.00 1.00 C ATOM 471 CE LYS A 32 9.953 10.336 -4.842 1.00 1.00 C ATOM 472 NZ LYS A 32 11.361 10.709 -4.519 1.00 1.00 N ATOM 0 H LYS A 32 8.512 10.350 -1.079 1.00 1.00 H new ATOM 0 HA LYS A 32 5.702 10.445 -2.076 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.677 8.196 -2.204 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.158 8.355 -3.063 1.00 1.00 H new ATOM 0 HG2 LYS A 32 7.741 8.793 -4.727 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.247 10.403 -4.242 1.00 1.00 H new ATOM 0 HD2 LYS A 32 9.277 10.637 -2.807 1.00 1.00 H new ATOM 0 HD3 LYS A 32 9.751 8.987 -3.160 1.00 1.00 H new ATOM 0 HE2 LYS A 32 9.939 9.549 -5.596 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.428 11.192 -5.265 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 11.841 11.032 -5.383 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 11.365 11.474 -3.814 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 11.860 9.881 -4.134 1.00 1.00 H new ATOM 486 N CYS A 33 4.888 8.878 -0.313 1.00 1.00 N ATOM 487 CA CYS A 33 4.350 8.133 0.858 1.00 1.00 C ATOM 488 C CYS A 33 4.690 6.635 0.831 1.00 1.00 C ATOM 489 O CYS A 33 5.031 6.066 -0.181 1.00 1.00 O ATOM 490 CB CYS A 33 2.829 8.392 0.875 1.00 1.00 C ATOM 491 SG CYS A 33 1.694 7.578 2.028 1.00 1.00 S ATOM 0 H CYS A 33 4.184 9.179 -0.987 1.00 1.00 H new ATOM 0 HA CYS A 33 4.817 8.488 1.777 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.701 9.464 1.023 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.467 8.163 -0.127 1.00 1.00 H new ATOM 496 N ARG A 34 4.583 6.065 1.998 1.00 1.00 N ATOM 497 CA ARG A 34 4.844 4.627 2.251 1.00 1.00 C ATOM 498 C ARG A 34 3.646 4.137 3.055 1.00 1.00 C ATOM 499 O ARG A 34 3.177 4.836 3.927 1.00 1.00 O ATOM 500 CB ARG A 34 6.107 4.461 3.084 1.00 1.00 C ATOM 501 CG ARG A 34 6.364 2.963 3.418 1.00 1.00 C ATOM 502 CD ARG A 34 6.814 2.201 2.156 1.00 1.00 C ATOM 503 NE ARG A 34 6.457 0.762 2.338 1.00 1.00 N ATOM 504 CZ ARG A 34 7.376 -0.151 2.265 1.00 1.00 C ATOM 505 NH1 ARG A 34 8.139 -0.366 3.300 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.498 -0.826 1.154 1.00 1.00 N ATOM 0 H ARG A 34 4.307 6.576 2.836 1.00 1.00 H new ATOM 0 HA ARG A 34 4.980 4.073 1.322 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.960 4.868 2.541 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.015 5.032 4.008 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.128 2.882 4.191 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.456 2.512 3.819 1.00 1.00 H new ATOM 0 HD2 ARG A 34 6.325 2.607 1.270 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.888 2.312 2.006 1.00 1.00 H new ATOM 0 HE ARG A 34 5.489 0.497 2.520 1.00 1.00 H new ATOM 0 HH11 ARG A 34 8.009 0.180 4.152 1.00 1.00 H new ATOM 0 HH12 ARG A 34 8.866 -1.080 3.258 1.00 1.00 H new ATOM 0 HH21 ARG A 34 6.878 -0.630 0.368 1.00 1.00 H new ATOM 0 HH22 ARG A 34 8.213 -1.549 1.072 1.00 1.00 H new ATOM 520 N CYS A 35 3.188 2.956 2.760 1.00 1.00 N ATOM 521 CA CYS A 35 2.037 2.392 3.481 1.00 1.00 C ATOM 522 C CYS A 35 2.479 1.214 4.331 1.00 1.00 C ATOM 523 O CYS A 35 3.526 0.627 4.129 1.00 1.00 O ATOM 524 CB CYS A 35 0.991 1.919 2.499 1.00 1.00 C ATOM 525 SG CYS A 35 -0.002 3.127 1.597 1.00 1.00 S ATOM 0 H CYS A 35 3.576 2.353 2.035 1.00 1.00 H new ATOM 0 HA CYS A 35 1.617 3.169 4.120 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.496 1.296 1.760 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.302 1.273 3.043 1.00 1.00 H new ATOM 530 N TYR A 36 1.611 0.931 5.259 1.00 1.00 N ATOM 531 CA TYR A 36 1.796 -0.172 6.230 1.00 1.00 C ATOM 532 C TYR A 36 0.674 -1.190 5.966 1.00 1.00 C ATOM 533 O TYR A 36 -0.015 -1.092 4.972 1.00 1.00 O ATOM 534 CB TYR A 36 1.697 0.403 7.644 1.00 1.00 C ATOM 535 CG TYR A 36 2.947 1.170 8.150 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.003 1.599 7.368 1.00 1.00 C ATOM 537 CD2 TYR A 36 2.973 1.435 9.502 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.061 2.277 7.940 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.020 2.107 10.068 1.00 1.00 C ATOM 540 CZ TYR A 36 5.072 2.534 9.297 1.00 1.00 C ATOM 541 OH TYR A 36 6.090 3.194 9.950 1.00 1.00 O ATOM 0 H TYR A 36 0.741 1.447 5.386 1.00 1.00 H new ATOM 0 HA TYR A 36 2.767 -0.656 6.127 1.00 1.00 H new ATOM 0 HB2 TYR A 36 0.841 1.076 7.683 1.00 1.00 H new ATOM 0 HB3 TYR A 36 1.491 -0.415 8.335 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.000 1.403 6.306 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.153 1.107 10.124 1.00 1.00 H new ATOM 0 HE1 TYR A 36 5.884 2.608 7.324 1.00 1.00 H new ATOM 0 HE2 TYR A 36 4.019 2.303 11.130 1.00 1.00 H new ATOM 0 HH TYR A 36 5.878 3.260 10.905 1.00 1.00 H new ATOM 551 N SER A 37 0.527 -2.130 6.863 1.00 1.00 N ATOM 552 CA SER A 37 -0.522 -3.177 6.718 1.00 1.00 C ATOM 553 C SER A 37 -1.611 -2.897 7.785 1.00 1.00 C ATOM 554 O SER A 37 -1.821 -3.719 8.664 1.00 1.00 O ATOM 555 CB SER A 37 0.165 -4.552 6.906 1.00 1.00 C ATOM 556 OG SER A 37 -0.862 -5.503 6.693 1.00 1.00 O ATOM 557 OXT SER A 37 -2.188 -1.830 7.645 1.00 1.00 O ATOM 0 H SER A 37 1.100 -2.216 7.703 1.00 1.00 H new ATOM 0 HA SER A 37 -1.003 -3.172 5.740 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.981 -4.686 6.196 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.591 -4.648 7.905 1.00 1.00 H new ATOM 0 HG SER A 37 -1.575 -5.367 7.351 1.00 1.00 H new TER 563 SER A 37