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= -0.262 (180deg=-0.262) USER MOD Single : A 3 THR OG1 : rot -130:sc= -0.8 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -48:sc= 0.823 USER MOD Single : A 10 SER OG : rot 43:sc= 1.42 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.305 X(o=-0.31,f=-0.039) 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 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -111:sc= -0.407 (180deg=-3.06!) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.872 F(o=-0.014,f=0.87) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -125:sc= -0.53 (180deg=-5.43!) USER MOD Single : A 30 ASN :FLIP amide:sc= 1.03 F(o=-0.27,f=1) USER MOD Single : A 32 LYS NZ :NH3+ -119:sc= -0.422 (180deg=-0.558) USER MOD Single : A 36 TYR OH : rot -15:sc= -1.34 USER MOD Single : A 37 SER OG : rot -28:sc= 0.702 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.888 -0.937 1.010 1.00 1.00 N HETATM 2 CA PCA A 1 2.401 -0.845 -0.378 1.00 1.00 C HETATM 3 CB PCA A 1 1.145 -1.024 -1.228 1.00 1.00 C HETATM 4 CG PCA A 1 0.291 -1.944 -0.332 1.00 1.00 C HETATM 5 CD PCA A 1 0.730 -1.532 1.071 1.00 1.00 C HETATM 6 OE PCA A 1 0.081 -1.740 2.076 1.00 1.00 O HETATM 7 C PCA A 1 3.125 0.476 -0.601 1.00 1.00 C HETATM 8 O PCA A 1 3.236 1.265 0.304 1.00 1.00 O HETATM 0 H2 PCA A 1 1.398 -1.845 1.140 1.00 1.00 H new HETATM 0 HA PCA A 1 3.153 -1.592 -0.631 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.649 -0.075 -1.431 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.365 -1.481 -2.193 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.776 -1.786 -0.487 1.00 1.00 H new HETATM 0 HG3 PCA A 1 0.488 -2.998 -0.527 1.00 1.00 H new ATOM 15 N PHE A 2 3.607 0.710 -1.795 1.00 1.00 N ATOM 16 CA PHE A 2 4.317 1.961 -2.104 1.00 1.00 C ATOM 17 C PHE A 2 3.436 2.843 -2.991 1.00 1.00 C ATOM 18 O PHE A 2 2.521 2.377 -3.643 1.00 1.00 O ATOM 19 CB PHE A 2 5.579 1.546 -2.793 1.00 1.00 C ATOM 20 CG PHE A 2 6.685 1.193 -1.777 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.537 0.131 -0.899 1.00 1.00 C ATOM 22 CD2 PHE A 2 7.848 1.940 -1.733 1.00 1.00 C ATOM 23 CE1 PHE A 2 7.532 -0.165 0.000 1.00 1.00 C ATOM 24 CE2 PHE A 2 8.843 1.634 -0.827 1.00 1.00 C ATOM 25 CZ PHE A 2 8.687 0.576 0.034 1.00 1.00 C ATOM 0 H PHE A 2 3.530 0.062 -2.579 1.00 1.00 H new ATOM 0 HA PHE A 2 4.547 2.550 -1.216 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.381 0.685 -3.431 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.923 2.351 -3.442 1.00 1.00 H new ATOM 0 HD1 PHE A 2 5.637 -0.465 -0.922 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.979 2.769 -2.413 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.405 -0.989 0.687 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.745 2.227 -0.795 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.470 0.328 0.735 1.00 1.00 H new ATOM 35 N THR A 3 3.768 4.104 -2.965 1.00 1.00 N ATOM 36 CA THR A 3 3.027 5.133 -3.764 1.00 1.00 C ATOM 37 C THR A 3 3.986 6.142 -4.402 1.00 1.00 C ATOM 38 O THR A 3 5.164 6.165 -4.098 1.00 1.00 O ATOM 39 CB THR A 3 2.037 5.884 -2.840 1.00 1.00 C ATOM 40 OG1 THR A 3 2.820 6.350 -1.750 1.00 1.00 O ATOM 41 CG2 THR A 3 1.007 4.935 -2.199 1.00 1.00 C ATOM 0 H THR A 3 4.539 4.477 -2.412 1.00 1.00 H new ATOM 0 HA THR A 3 2.489 4.621 -4.562 1.00 1.00 H new ATOM 0 HB THR A 3 1.521 6.649 -3.420 1.00 1.00 H new ATOM 0 HG1 THR A 3 2.387 6.102 -0.907 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.334 5.507 -1.560 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.431 4.441 -2.982 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.526 4.185 -1.601 1.00 1.00 H new ATOM 49 N ASP A 4 3.425 6.947 -5.269 1.00 1.00 N ATOM 50 CA ASP A 4 4.214 7.995 -5.981 1.00 1.00 C ATOM 51 C ASP A 4 3.522 9.349 -5.724 1.00 1.00 C ATOM 52 O ASP A 4 3.236 10.103 -6.634 1.00 1.00 O ATOM 53 CB ASP A 4 4.237 7.647 -7.477 1.00 1.00 C ATOM 54 CG ASP A 4 5.150 8.631 -8.239 1.00 1.00 C ATOM 55 OD1 ASP A 4 6.337 8.595 -7.966 1.00 1.00 O ATOM 56 OD2 ASP A 4 4.610 9.368 -9.049 1.00 1.00 O ATOM 0 H ASP A 4 2.436 6.920 -5.517 1.00 1.00 H new ATOM 0 HA ASP A 4 5.244 8.049 -5.628 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.594 6.627 -7.615 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.226 7.688 -7.883 1.00 1.00 H new ATOM 61 N VAL A 5 3.278 9.607 -4.462 1.00 1.00 N ATOM 62 CA VAL A 5 2.607 10.883 -4.045 1.00 1.00 C ATOM 63 C VAL A 5 3.578 11.701 -3.185 1.00 1.00 C ATOM 64 O VAL A 5 4.376 11.147 -2.455 1.00 1.00 O ATOM 65 CB VAL A 5 1.325 10.527 -3.245 1.00 1.00 C ATOM 66 CG1 VAL A 5 0.580 11.809 -2.808 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.380 9.675 -4.124 1.00 1.00 C ATOM 0 H VAL A 5 3.517 8.982 -3.693 1.00 1.00 H new ATOM 0 HA VAL A 5 2.330 11.478 -4.915 1.00 1.00 H new ATOM 0 HB VAL A 5 1.621 9.965 -2.359 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.315 11.537 -2.249 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.233 12.412 -2.177 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.296 12.384 -3.690 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.518 9.428 -3.558 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.104 10.240 -5.015 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.887 8.757 -4.419 1.00 1.00 H new ATOM 77 N LYS A 6 3.468 13.002 -3.296 1.00 1.00 N ATOM 78 CA LYS A 6 4.352 13.921 -2.515 1.00 1.00 C ATOM 79 C LYS A 6 3.997 13.896 -1.019 1.00 1.00 C ATOM 80 O LYS A 6 2.849 14.089 -0.668 1.00 1.00 O ATOM 81 CB LYS A 6 4.194 15.351 -3.067 1.00 1.00 C ATOM 82 CG LYS A 6 4.650 15.387 -4.543 1.00 1.00 C ATOM 83 CD LYS A 6 4.502 16.821 -5.087 1.00 1.00 C ATOM 84 CE LYS A 6 4.956 16.858 -6.556 1.00 1.00 C ATOM 85 NZ LYS A 6 4.818 18.241 -7.096 1.00 1.00 N ATOM 0 H LYS A 6 2.795 13.471 -3.902 1.00 1.00 H new ATOM 0 HA LYS A 6 5.385 13.589 -2.618 1.00 1.00 H new ATOM 0 HB2 LYS A 6 3.155 15.670 -2.989 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.787 16.048 -2.475 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.687 15.061 -4.623 1.00 1.00 H new ATOM 0 HG3 LYS A 6 4.052 14.697 -5.137 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.465 17.147 -5.007 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.100 17.511 -4.492 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.993 16.530 -6.634 1.00 1.00 H new ATOM 0 HE3 LYS A 6 4.357 16.166 -7.148 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.127 18.258 -8.089 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.823 18.539 -7.037 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 5.408 18.892 -6.539 1.00 1.00 H new ATOM 99 N CYS A 7 4.988 13.658 -0.191 1.00 1.00 N ATOM 100 CA CYS A 7 4.759 13.613 1.281 1.00 1.00 C ATOM 101 C CYS A 7 5.707 14.563 2.019 1.00 1.00 C ATOM 102 O CYS A 7 6.718 14.979 1.481 1.00 1.00 O ATOM 103 CB CYS A 7 4.972 12.170 1.769 1.00 1.00 C ATOM 104 SG CYS A 7 6.496 11.313 1.306 1.00 1.00 S ATOM 0 H CYS A 7 5.952 13.492 -0.479 1.00 1.00 H new ATOM 0 HA CYS A 7 3.739 13.935 1.492 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.914 12.177 2.857 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.134 11.572 1.409 1.00 1.00 H new ATOM 109 N THR A 8 5.335 14.867 3.238 1.00 1.00 N ATOM 110 CA THR A 8 6.103 15.762 4.116 1.00 1.00 C ATOM 111 C THR A 8 6.182 15.150 5.528 1.00 1.00 C ATOM 112 O THR A 8 6.048 15.824 6.531 1.00 1.00 O ATOM 113 CB THR A 8 5.392 17.160 4.086 1.00 1.00 C ATOM 114 OG1 THR A 8 6.136 18.009 4.952 1.00 1.00 O ATOM 115 CG2 THR A 8 3.967 17.126 4.680 1.00 1.00 C ATOM 0 H THR A 8 4.484 14.504 3.668 1.00 1.00 H new ATOM 0 HA THR A 8 7.133 15.890 3.782 1.00 1.00 H new ATOM 0 HB THR A 8 5.337 17.485 3.047 1.00 1.00 H new ATOM 0 HG1 THR A 8 6.291 17.552 5.805 1.00 1.00 H new ATOM 0 HG21 THR A 8 3.528 18.123 4.631 1.00 1.00 H new ATOM 0 HG22 THR A 8 3.352 16.430 4.110 1.00 1.00 H new ATOM 0 HG23 THR A 8 4.014 16.801 5.719 1.00 1.00 H new ATOM 123 N GLY A 9 6.409 13.860 5.539 1.00 1.00 N ATOM 124 CA GLY A 9 6.520 13.090 6.817 1.00 1.00 C ATOM 125 C GLY A 9 5.456 11.995 6.909 1.00 1.00 C ATOM 126 O GLY A 9 4.503 11.970 6.152 1.00 1.00 O ATOM 0 H GLY A 9 6.525 13.296 4.697 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.511 12.642 6.887 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.417 13.770 7.662 1.00 1.00 H new ATOM 130 N SER A 10 5.671 11.119 7.858 1.00 1.00 N ATOM 131 CA SER A 10 4.761 9.979 8.115 1.00 1.00 C ATOM 132 C SER A 10 3.289 10.370 8.325 1.00 1.00 C ATOM 133 O SER A 10 2.447 10.042 7.515 1.00 1.00 O ATOM 134 CB SER A 10 5.304 9.225 9.348 1.00 1.00 C ATOM 135 OG SER A 10 4.374 8.179 9.596 1.00 1.00 O ATOM 0 H SER A 10 6.474 11.156 8.485 1.00 1.00 H new ATOM 0 HA SER A 10 4.751 9.352 7.223 1.00 1.00 H new ATOM 0 HB2 SER A 10 6.300 8.827 9.156 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.386 9.889 10.209 1.00 1.00 H new ATOM 0 HG SER A 10 4.113 7.765 8.747 1.00 1.00 H new ATOM 141 N LYS A 11 3.050 11.065 9.409 1.00 1.00 N ATOM 142 CA LYS A 11 1.695 11.547 9.814 1.00 1.00 C ATOM 143 C LYS A 11 0.810 12.044 8.669 1.00 1.00 C ATOM 144 O LYS A 11 -0.388 11.922 8.727 1.00 1.00 O ATOM 145 CB LYS A 11 1.913 12.654 10.858 1.00 1.00 C ATOM 146 CG LYS A 11 2.723 13.839 10.254 1.00 1.00 C ATOM 147 CD LYS A 11 3.003 14.919 11.326 1.00 1.00 C ATOM 148 CE LYS A 11 1.692 15.577 11.806 1.00 1.00 C ATOM 149 NZ LYS A 11 1.998 16.649 12.796 1.00 1.00 N ATOM 0 H LYS A 11 3.784 11.331 10.065 1.00 1.00 H new ATOM 0 HA LYS A 11 1.142 10.697 10.214 1.00 1.00 H new ATOM 0 HB2 LYS A 11 0.949 13.014 11.218 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.444 12.247 11.719 1.00 1.00 H new ATOM 0 HG2 LYS A 11 3.665 13.471 9.848 1.00 1.00 H new ATOM 0 HG3 LYS A 11 2.168 14.279 9.425 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.520 14.469 12.174 1.00 1.00 H new ATOM 0 HD3 LYS A 11 3.667 15.680 10.916 1.00 1.00 H new ATOM 0 HE2 LYS A 11 1.153 15.997 10.957 1.00 1.00 H new ATOM 0 HE3 LYS A 11 1.042 14.827 12.257 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 1.112 17.089 13.116 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 2.494 16.237 13.612 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 2.602 17.370 12.352 1.00 1.00 H new ATOM 163 N GLN A 12 1.442 12.599 7.671 1.00 1.00 N ATOM 164 CA GLN A 12 0.693 13.123 6.493 1.00 1.00 C ATOM 165 C GLN A 12 0.092 11.999 5.632 1.00 1.00 C ATOM 166 O GLN A 12 -1.039 12.074 5.197 1.00 1.00 O ATOM 167 CB GLN A 12 1.637 13.960 5.671 1.00 1.00 C ATOM 168 CG GLN A 12 1.003 14.465 4.347 1.00 1.00 C ATOM 169 CD GLN A 12 -0.235 15.310 4.642 1.00 1.00 C ATOM 170 OE1 GLN A 12 -0.162 16.361 5.250 1.00 1.00 O ATOM 171 NE2 GLN A 12 -1.397 14.884 4.230 1.00 1.00 N ATOM 0 H GLN A 12 2.454 12.713 7.621 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.145 13.720 6.851 1.00 1.00 H new ATOM 0 HB2 GLN A 12 1.963 14.816 6.261 1.00 1.00 H new ATOM 0 HB3 GLN A 12 2.527 13.374 5.441 1.00 1.00 H new ATOM 0 HG2 GLN A 12 1.730 15.055 3.789 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.732 13.617 3.719 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -1.466 14.004 3.720 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -2.237 15.431 4.418 1.00 1.00 H new ATOM 180 N CYS A 13 0.872 10.968 5.428 1.00 1.00 N ATOM 181 CA CYS A 13 0.353 9.860 4.593 1.00 1.00 C ATOM 182 C CYS A 13 -0.383 8.810 5.396 1.00 1.00 C ATOM 183 O CYS A 13 -0.739 7.776 4.869 1.00 1.00 O ATOM 184 CB CYS A 13 1.511 9.209 3.828 1.00 1.00 C ATOM 185 SG CYS A 13 0.931 8.368 2.332 1.00 1.00 S ATOM 0 H CYS A 13 1.817 10.852 5.794 1.00 1.00 H new ATOM 0 HA CYS A 13 -0.368 10.292 3.899 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.243 9.970 3.558 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.019 8.494 4.475 1.00 1.00 H new ATOM 190 N TRP A 14 -0.602 9.084 6.659 1.00 1.00 N ATOM 191 CA TRP A 14 -1.347 8.110 7.492 1.00 1.00 C ATOM 192 C TRP A 14 -2.799 8.200 6.942 1.00 1.00 C ATOM 193 O TRP A 14 -3.328 7.199 6.492 1.00 1.00 O ATOM 194 CB TRP A 14 -1.258 8.548 8.972 1.00 1.00 C ATOM 195 CG TRP A 14 -0.125 7.824 9.708 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.144 7.764 9.269 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.221 7.151 10.877 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.758 7.057 10.195 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.020 6.638 11.209 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.307 6.919 11.721 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.189 5.897 12.375 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.140 6.179 12.889 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.104 5.667 13.216 1.00 1.00 C ATOM 0 H TRP A 14 -0.298 9.932 7.138 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.965 7.090 7.449 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.097 9.625 9.024 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.206 8.343 9.470 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.561 8.194 8.370 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.753 6.843 10.133 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.280 7.314 11.468 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.162 5.501 12.627 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.983 6.004 13.541 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.232 5.091 14.121 1.00 1.00 H new ATOM 214 N PRO A 15 -3.406 9.378 6.972 1.00 1.00 N ATOM 215 CA PRO A 15 -4.728 9.626 6.342 1.00 1.00 C ATOM 216 C PRO A 15 -4.683 9.491 4.814 1.00 1.00 C ATOM 217 O PRO A 15 -5.582 8.879 4.269 1.00 1.00 O ATOM 218 CB PRO A 15 -5.124 11.030 6.807 1.00 1.00 C ATOM 219 CG PRO A 15 -3.759 11.722 6.935 1.00 1.00 C ATOM 220 CD PRO A 15 -2.908 10.637 7.607 1.00 1.00 C ATOM 0 HA PRO A 15 -5.468 8.884 6.642 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.769 11.532 6.086 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.661 11.009 7.755 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.357 12.012 5.964 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.816 12.627 7.540 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.844 10.788 7.424 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -3.047 10.626 8.688 1.00 1.00 H new ATOM 228 N VAL A 16 -3.686 10.044 4.146 1.00 1.00 N ATOM 229 CA VAL A 16 -3.678 9.889 2.647 1.00 1.00 C ATOM 230 C VAL A 16 -3.659 8.396 2.271 1.00 1.00 C ATOM 231 O VAL A 16 -4.421 7.969 1.423 1.00 1.00 O ATOM 232 CB VAL A 16 -2.460 10.589 2.059 1.00 1.00 C ATOM 233 CG1 VAL A 16 -2.408 10.421 0.519 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.511 12.099 2.386 1.00 1.00 C ATOM 0 H VAL A 16 -2.912 10.572 4.550 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.581 10.344 2.239 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.572 10.135 2.499 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -1.528 10.931 0.127 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -2.354 9.361 0.270 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -3.305 10.853 0.075 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.637 12.593 1.962 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -3.415 12.533 1.960 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.517 12.237 3.467 1.00 1.00 H new ATOM 244 N CYS A 17 -2.795 7.642 2.911 1.00 1.00 N ATOM 245 CA CYS A 17 -2.729 6.181 2.592 1.00 1.00 C ATOM 246 C CYS A 17 -4.061 5.543 3.000 1.00 1.00 C ATOM 247 O CYS A 17 -4.601 4.752 2.254 1.00 1.00 O ATOM 248 CB CYS A 17 -1.610 5.461 3.368 1.00 1.00 C ATOM 249 SG CYS A 17 -1.509 3.700 2.963 1.00 1.00 S ATOM 0 H CYS A 17 -2.145 7.968 3.626 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.526 6.081 1.526 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.655 5.937 3.147 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.783 5.575 4.438 1.00 1.00 H new ATOM 254 N LYS A 18 -4.550 5.896 4.168 1.00 1.00 N ATOM 255 CA LYS A 18 -5.854 5.334 4.655 1.00 1.00 C ATOM 256 C LYS A 18 -6.919 5.510 3.555 1.00 1.00 C ATOM 257 O LYS A 18 -7.740 4.648 3.301 1.00 1.00 O ATOM 258 CB LYS A 18 -6.284 6.088 5.929 1.00 1.00 C ATOM 259 CG LYS A 18 -7.501 5.430 6.558 1.00 1.00 C ATOM 260 CD LYS A 18 -7.896 6.135 7.881 1.00 1.00 C ATOM 261 CE LYS A 18 -8.366 7.582 7.622 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.777 8.216 8.905 1.00 1.00 N ATOM 0 H LYS A 18 -4.100 6.552 4.807 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.744 4.274 4.885 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.462 6.102 6.644 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.511 7.126 5.684 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.338 5.464 5.860 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.290 4.378 6.752 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.691 5.574 8.372 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.044 6.142 8.561 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.563 8.158 7.162 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.201 7.583 6.921 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.093 9.190 8.725 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.556 7.672 9.327 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -7.969 8.229 9.560 1.00 1.00 H new ATOM 276 N GLN A 19 -6.851 6.656 2.931 1.00 1.00 N ATOM 277 CA GLN A 19 -7.800 7.009 1.836 1.00 1.00 C ATOM 278 C GLN A 19 -7.532 6.176 0.568 1.00 1.00 C ATOM 279 O GLN A 19 -8.455 5.658 -0.023 1.00 1.00 O ATOM 280 CB GLN A 19 -7.644 8.518 1.540 1.00 1.00 C ATOM 281 CG GLN A 19 -8.664 8.971 0.473 1.00 1.00 C ATOM 282 CD GLN A 19 -8.479 10.470 0.211 1.00 1.00 C ATOM 283 OE1 GLN A 19 -7.435 10.919 -0.212 1.00 1.00 O ATOM 284 NE2 GLN A 19 -9.470 11.282 0.461 1.00 1.00 N ATOM 0 H GLN A 19 -6.161 7.378 3.140 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.820 6.786 2.150 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.789 9.091 2.456 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -6.631 8.723 1.193 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.520 8.407 -0.449 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -9.680 8.771 0.814 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -10.353 10.915 0.817 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -9.362 12.283 0.300 1.00 1.00 H new ATOM 293 N MET A 20 -6.280 6.070 0.199 1.00 1.00 N ATOM 294 CA MET A 20 -5.863 5.313 -0.983 1.00 1.00 C ATOM 295 C MET A 20 -6.203 3.822 -0.927 1.00 1.00 C ATOM 296 O MET A 20 -6.861 3.295 -1.802 1.00 1.00 O ATOM 297 CB MET A 20 -4.352 5.516 -1.135 1.00 1.00 C ATOM 298 CG MET A 20 -4.031 6.947 -1.606 1.00 1.00 C ATOM 299 SD MET A 20 -2.279 7.393 -1.726 1.00 1.00 S ATOM 300 CE MET A 20 -1.944 6.701 -3.366 1.00 1.00 C ATOM 0 H MET A 20 -5.508 6.504 0.704 1.00 1.00 H new ATOM 0 HA MET A 20 -6.417 5.688 -1.843 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.858 5.324 -0.183 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.955 4.796 -1.851 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.487 7.093 -2.585 1.00 1.00 H new ATOM 0 HG3 MET A 20 -4.514 7.646 -0.923 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.900 6.875 -3.628 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.142 5.629 -3.356 1.00 1.00 H new ATOM 0 HE3 MET A 20 -2.588 7.182 -4.102 1.00 1.00 H new ATOM 310 N PHE A 21 -5.728 3.202 0.111 1.00 1.00 N ATOM 311 CA PHE A 21 -5.935 1.754 0.356 1.00 1.00 C ATOM 312 C PHE A 21 -6.808 1.447 1.584 1.00 1.00 C ATOM 313 O PHE A 21 -7.820 0.781 1.483 1.00 1.00 O ATOM 314 CB PHE A 21 -4.557 1.155 0.526 1.00 1.00 C ATOM 315 CG PHE A 21 -3.670 1.419 -0.695 1.00 1.00 C ATOM 316 CD1 PHE A 21 -4.002 0.913 -1.939 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.522 2.179 -0.564 1.00 1.00 C ATOM 318 CE1 PHE A 21 -3.196 1.162 -3.031 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.718 2.429 -1.654 1.00 1.00 C ATOM 320 CZ PHE A 21 -2.053 1.921 -2.890 1.00 1.00 C ATOM 0 H PHE A 21 -5.178 3.665 0.834 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.480 1.325 -0.485 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.086 1.573 1.415 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.645 0.080 0.687 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -4.897 0.320 -2.056 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.253 2.580 0.402 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -3.461 0.762 -3.998 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.824 3.024 -1.540 1.00 1.00 H new ATOM 0 HZ PHE A 21 -1.423 2.116 -3.745 1.00 1.00 H new ATOM 330 N GLY A 22 -6.366 1.957 2.705 1.00 1.00 N ATOM 331 CA GLY A 22 -7.058 1.768 4.013 1.00 1.00 C ATOM 332 C GLY A 22 -6.032 1.162 4.971 1.00 1.00 C ATOM 333 O GLY A 22 -6.307 0.223 5.691 1.00 1.00 O ATOM 0 H GLY A 22 -5.518 2.520 2.767 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.429 2.719 4.395 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.920 1.110 3.903 1.00 1.00 H new ATOM 337 N LYS A 23 -4.870 1.759 4.921 1.00 1.00 N ATOM 338 CA LYS A 23 -3.705 1.353 5.758 1.00 1.00 C ATOM 339 C LYS A 23 -3.249 2.622 6.496 1.00 1.00 C ATOM 340 O LYS A 23 -2.416 3.350 5.988 1.00 1.00 O ATOM 341 CB LYS A 23 -2.588 0.816 4.837 1.00 1.00 C ATOM 342 CG LYS A 23 -3.058 -0.411 4.032 1.00 1.00 C ATOM 343 CD LYS A 23 -3.416 -1.575 4.987 1.00 1.00 C ATOM 344 CE LYS A 23 -3.655 -2.861 4.180 1.00 1.00 C ATOM 345 NZ LYS A 23 -2.414 -3.259 3.452 1.00 1.00 N ATOM 0 H LYS A 23 -4.675 2.548 4.304 1.00 1.00 H new ATOM 0 HA LYS A 23 -3.955 0.566 6.469 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.271 1.602 4.152 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.719 0.547 5.437 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.926 -0.147 3.428 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.274 -0.725 3.343 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.609 -1.730 5.704 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.308 -1.325 5.561 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.965 -3.664 4.848 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.467 -2.706 3.469 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.555 -3.130 2.430 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.620 -2.667 3.770 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.201 -4.258 3.649 1.00 1.00 H new ATOM 359 N PRO A 24 -3.795 2.874 7.667 1.00 1.00 N ATOM 360 CA PRO A 24 -3.746 4.218 8.301 1.00 1.00 C ATOM 361 C PRO A 24 -2.335 4.653 8.681 1.00 1.00 C ATOM 362 O PRO A 24 -2.146 5.762 9.131 1.00 1.00 O ATOM 363 CB PRO A 24 -4.677 4.094 9.500 1.00 1.00 C ATOM 364 CG PRO A 24 -4.446 2.628 9.905 1.00 1.00 C ATOM 365 CD PRO A 24 -4.506 1.900 8.541 1.00 1.00 C ATOM 0 HA PRO A 24 -4.062 5.004 7.616 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.415 4.788 10.299 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -5.716 4.290 9.236 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -3.485 2.489 10.399 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.212 2.270 10.592 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.008 0.931 8.569 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.530 1.723 8.213 1.00 1.00 H new ATOM 373 N ASN A 25 -1.398 3.764 8.486 1.00 1.00 N ATOM 374 CA ASN A 25 0.002 4.026 8.793 1.00 1.00 C ATOM 375 C ASN A 25 0.673 4.234 7.444 1.00 1.00 C ATOM 376 O ASN A 25 0.511 3.439 6.536 1.00 1.00 O ATOM 377 CB ASN A 25 0.566 2.819 9.471 1.00 1.00 C ATOM 378 CG ASN A 25 -0.325 2.369 10.630 1.00 1.00 C ATOM 379 OD1 ASN A 25 -0.874 1.187 10.578 1.00 1.00 O flip ATOM 380 ND2 ASN A 25 -0.537 3.087 11.588 1.00 1.00 N flip ATOM 0 H ASN A 25 -1.574 2.833 8.109 1.00 1.00 H new ATOM 0 HA ASN A 25 0.146 4.887 9.445 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.667 2.008 8.750 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.566 3.041 9.843 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -0.111 4.013 11.636 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -1.141 2.764 12.344 1.00 1.00 H new ATOM 387 N GLY A 26 1.396 5.312 7.366 1.00 1.00 N ATOM 388 CA GLY A 26 2.119 5.652 6.117 1.00 1.00 C ATOM 389 C GLY A 26 3.388 6.406 6.484 1.00 1.00 C ATOM 390 O GLY A 26 3.324 7.327 7.272 1.00 1.00 O ATOM 0 H GLY A 26 1.517 5.981 8.127 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.364 4.746 5.562 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.490 6.262 5.469 1.00 1.00 H new ATOM 394 N LYS A 27 4.502 6.020 5.922 1.00 1.00 N ATOM 395 CA LYS A 27 5.777 6.740 6.253 1.00 1.00 C ATOM 396 C LYS A 27 6.267 7.368 4.959 1.00 1.00 C ATOM 397 O LYS A 27 5.908 6.906 3.895 1.00 1.00 O ATOM 398 CB LYS A 27 6.807 5.736 6.822 1.00 1.00 C ATOM 399 CG LYS A 27 6.296 5.294 8.225 1.00 1.00 C ATOM 400 CD LYS A 27 7.345 4.457 8.992 1.00 1.00 C ATOM 401 CE LYS A 27 8.478 5.363 9.513 1.00 1.00 C ATOM 402 NZ LYS A 27 9.471 4.547 10.266 1.00 1.00 N ATOM 0 H LYS A 27 4.590 5.251 5.258 1.00 1.00 H new ATOM 0 HA LYS A 27 5.627 7.509 7.010 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.910 4.875 6.162 1.00 1.00 H new ATOM 0 HB3 LYS A 27 7.791 6.198 6.899 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.039 6.177 8.811 1.00 1.00 H new ATOM 0 HG3 LYS A 27 5.382 4.711 8.110 1.00 1.00 H new ATOM 0 HD2 LYS A 27 6.869 3.942 9.827 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.757 3.689 8.337 1.00 1.00 H new ATOM 0 HE2 LYS A 27 8.966 5.867 8.679 1.00 1.00 H new ATOM 0 HE3 LYS A 27 8.067 6.139 10.158 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 10.233 5.163 10.615 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 9.002 4.086 11.072 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 9.872 3.822 9.638 1.00 1.00 H new ATOM 416 N CYS A 28 7.074 8.390 5.061 1.00 1.00 N ATOM 417 CA CYS A 28 7.582 9.056 3.838 1.00 1.00 C ATOM 418 C CYS A 28 9.025 8.658 3.515 1.00 1.00 C ATOM 419 O CYS A 28 9.749 8.160 4.354 1.00 1.00 O ATOM 420 CB CYS A 28 7.444 10.575 4.071 1.00 1.00 C ATOM 421 SG CYS A 28 7.864 11.721 2.735 1.00 1.00 S ATOM 0 H CYS A 28 7.401 8.789 5.941 1.00 1.00 H new ATOM 0 HA CYS A 28 7.003 8.743 2.969 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.410 10.770 4.356 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.065 10.832 4.929 1.00 1.00 H new ATOM 426 N MET A 29 9.368 8.906 2.279 1.00 1.00 N ATOM 427 CA MET A 29 10.707 8.605 1.723 1.00 1.00 C ATOM 428 C MET A 29 11.157 9.841 0.945 1.00 1.00 C ATOM 429 O MET A 29 11.001 9.907 -0.251 1.00 1.00 O ATOM 430 CB MET A 29 10.613 7.366 0.790 1.00 1.00 C ATOM 431 CG MET A 29 10.043 6.154 1.549 1.00 1.00 C ATOM 432 SD MET A 29 9.882 4.612 0.613 1.00 1.00 S ATOM 433 CE MET A 29 8.374 5.006 -0.303 1.00 1.00 C ATOM 0 H MET A 29 8.733 9.328 1.602 1.00 1.00 H new ATOM 0 HA MET A 29 11.425 8.375 2.510 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.978 7.597 -0.066 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.601 7.124 0.398 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.680 5.963 2.413 1.00 1.00 H new ATOM 0 HG3 MET A 29 9.059 6.424 1.932 1.00 1.00 H new ATOM 0 HE1 MET A 29 7.629 4.230 -0.129 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.983 5.966 0.035 1.00 1.00 H new ATOM 0 HE3 MET A 29 8.599 5.060 -1.368 1.00 1.00 H new ATOM 443 N ASN A 30 11.693 10.774 1.698 1.00 1.00 N ATOM 444 CA ASN A 30 12.210 12.083 1.182 1.00 1.00 C ATOM 445 C ASN A 30 11.455 12.519 -0.077 1.00 1.00 C ATOM 446 O ASN A 30 12.017 12.773 -1.126 1.00 1.00 O ATOM 447 CB ASN A 30 13.731 11.899 0.920 1.00 1.00 C ATOM 448 CG ASN A 30 14.427 13.257 0.725 1.00 1.00 C ATOM 449 OD1 ASN A 30 15.330 13.627 1.592 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 14.165 13.994 -0.196 1.00 1.00 N flip ATOM 0 H ASN A 30 11.798 10.672 2.707 1.00 1.00 H new ATOM 0 HA ASN A 30 12.052 12.879 1.910 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.186 11.370 1.758 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.879 11.281 0.035 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.462 13.722 -0.883 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.647 14.889 -0.286 1.00 1.00 H new ATOM 457 N GLY A 31 10.161 12.575 0.097 1.00 1.00 N ATOM 458 CA GLY A 31 9.236 12.980 -0.986 1.00 1.00 C ATOM 459 C GLY A 31 8.124 12.001 -1.314 1.00 1.00 C ATOM 460 O GLY A 31 7.034 12.451 -1.593 1.00 1.00 O ATOM 0 H GLY A 31 9.699 12.348 0.977 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.784 13.934 -0.713 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.820 13.151 -1.890 1.00 1.00 H new ATOM 464 N LYS A 32 8.365 10.716 -1.301 1.00 1.00 N ATOM 465 CA LYS A 32 7.282 9.773 -1.617 1.00 1.00 C ATOM 466 C LYS A 32 6.896 8.897 -0.435 1.00 1.00 C ATOM 467 O LYS A 32 7.700 8.416 0.325 1.00 1.00 O ATOM 468 CB LYS A 32 7.730 8.913 -2.700 1.00 1.00 C ATOM 469 CG LYS A 32 8.131 9.673 -3.984 1.00 1.00 C ATOM 470 CD LYS A 32 6.885 10.375 -4.581 1.00 1.00 C ATOM 471 CE LYS A 32 7.224 10.987 -5.945 1.00 1.00 C ATOM 472 NZ LYS A 32 5.975 11.468 -6.600 1.00 1.00 N ATOM 0 H LYS A 32 9.267 10.291 -1.084 1.00 1.00 H new ATOM 0 HA LYS A 32 6.404 10.357 -1.891 1.00 1.00 H new ATOM 0 HB2 LYS A 32 8.583 8.328 -2.356 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.935 8.207 -2.942 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.902 10.409 -3.757 1.00 1.00 H new ATOM 0 HG3 LYS A 32 8.555 8.981 -4.712 1.00 1.00 H new ATOM 0 HD2 LYS A 32 6.071 9.658 -4.688 1.00 1.00 H new ATOM 0 HD3 LYS A 32 6.537 11.153 -3.902 1.00 1.00 H new ATOM 0 HE2 LYS A 32 7.923 11.814 -5.820 1.00 1.00 H new ATOM 0 HE3 LYS A 32 7.715 10.246 -6.576 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 5.835 10.960 -7.497 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 5.164 11.293 -5.973 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 6.052 12.488 -6.789 1.00 1.00 H new ATOM 486 N CYS A 33 5.616 8.736 -0.389 1.00 1.00 N ATOM 487 CA CYS A 33 4.941 7.930 0.659 1.00 1.00 C ATOM 488 C CYS A 33 5.119 6.414 0.555 1.00 1.00 C ATOM 489 O CYS A 33 5.397 5.868 -0.486 1.00 1.00 O ATOM 490 CB CYS A 33 3.444 8.230 0.646 1.00 1.00 C ATOM 491 SG CYS A 33 2.429 7.171 1.711 1.00 1.00 S ATOM 0 H CYS A 33 4.975 9.149 -1.067 1.00 1.00 H new ATOM 0 HA CYS A 33 5.427 8.228 1.588 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.296 9.267 0.947 1.00 1.00 H new ATOM 0 HB3 CYS A 33 3.082 8.140 -0.378 1.00 1.00 H new ATOM 496 N ARG A 34 4.941 5.810 1.698 1.00 1.00 N ATOM 497 CA ARG A 34 5.042 4.338 1.868 1.00 1.00 C ATOM 498 C ARG A 34 3.844 3.981 2.767 1.00 1.00 C ATOM 499 O ARG A 34 3.485 4.765 3.623 1.00 1.00 O ATOM 500 CB ARG A 34 6.348 3.986 2.563 1.00 1.00 C ATOM 501 CG ARG A 34 6.526 2.455 2.535 1.00 1.00 C ATOM 502 CD ARG A 34 7.800 2.066 3.283 1.00 1.00 C ATOM 503 NE ARG A 34 7.886 0.576 3.268 1.00 1.00 N ATOM 504 CZ ARG A 34 7.751 -0.089 4.378 1.00 1.00 C ATOM 505 NH1 ARG A 34 8.678 -0.008 5.291 1.00 1.00 N ATOM 506 NH2 ARG A 34 6.681 -0.819 4.532 1.00 1.00 N ATOM 0 H ARG A 34 4.719 6.306 2.561 1.00 1.00 H new ATOM 0 HA ARG A 34 5.029 3.798 0.921 1.00 1.00 H new ATOM 0 HB2 ARG A 34 7.185 4.473 2.063 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.338 4.346 3.592 1.00 1.00 H new ATOM 0 HG2 ARG A 34 5.663 1.971 2.993 1.00 1.00 H new ATOM 0 HG3 ARG A 34 6.578 2.105 1.504 1.00 1.00 H new ATOM 0 HD2 ARG A 34 8.675 2.506 2.806 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.774 2.439 4.307 1.00 1.00 H new ATOM 0 HE ARG A 34 8.050 0.081 2.391 1.00 1.00 H new ATOM 0 HH11 ARG A 34 9.501 0.573 5.132 1.00 1.00 H new ATOM 0 HH12 ARG A 34 8.580 -0.526 6.164 1.00 1.00 H new ATOM 0 HH21 ARG A 34 5.979 -0.857 3.793 1.00 1.00 H new ATOM 0 HH22 ARG A 34 6.547 -1.352 5.391 1.00 1.00 H new ATOM 520 N CYS A 35 3.276 2.824 2.552 1.00 1.00 N ATOM 521 CA CYS A 35 2.116 2.335 3.331 1.00 1.00 C ATOM 522 C CYS A 35 2.475 1.034 4.055 1.00 1.00 C ATOM 523 O CYS A 35 3.499 0.432 3.794 1.00 1.00 O ATOM 524 CB CYS A 35 0.942 2.087 2.386 1.00 1.00 C ATOM 525 SG CYS A 35 0.029 3.478 1.679 1.00 1.00 S ATOM 0 H CYS A 35 3.590 2.173 1.832 1.00 1.00 H new ATOM 0 HA CYS A 35 1.841 3.086 4.072 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.318 1.492 1.554 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.222 1.468 2.921 1.00 1.00 H new ATOM 530 N TYR A 36 1.599 0.653 4.949 1.00 1.00 N ATOM 531 CA TYR A 36 1.776 -0.577 5.760 1.00 1.00 C ATOM 532 C TYR A 36 0.555 -1.494 5.666 1.00 1.00 C ATOM 533 O TYR A 36 -0.270 -1.319 4.798 1.00 1.00 O ATOM 534 CB TYR A 36 2.063 -0.083 7.174 1.00 1.00 C ATOM 535 CG TYR A 36 3.430 0.607 7.080 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.581 -0.130 7.220 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.524 1.956 6.818 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.808 0.460 7.094 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.750 2.553 6.690 1.00 1.00 C ATOM 540 CZ TYR A 36 5.895 1.806 6.826 1.00 1.00 C ATOM 541 OH TYR A 36 7.135 2.389 6.682 1.00 1.00 O ATOM 0 H TYR A 36 0.741 1.166 5.153 1.00 1.00 H new ATOM 0 HA TYR A 36 2.596 -1.199 5.401 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.293 0.610 7.515 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.085 -0.909 7.884 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.516 -1.187 7.432 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.626 2.546 6.713 1.00 1.00 H new ATOM 0 HE1 TYR A 36 6.706 -0.129 7.205 1.00 1.00 H new ATOM 0 HE2 TYR A 36 4.817 3.611 6.482 1.00 1.00 H new ATOM 0 HH TYR A 36 7.823 1.784 7.030 1.00 1.00 H new ATOM 551 N SER A 37 0.489 -2.445 6.562 1.00 1.00 N ATOM 552 CA SER A 37 -0.643 -3.416 6.587 1.00 1.00 C ATOM 553 C SER A 37 -1.582 -3.115 7.781 1.00 1.00 C ATOM 554 O SER A 37 -1.207 -2.289 8.598 1.00 1.00 O ATOM 555 CB SER A 37 -0.043 -4.832 6.693 1.00 1.00 C ATOM 556 OG SER A 37 -1.150 -5.713 6.572 1.00 1.00 O ATOM 557 OXT SER A 37 -2.634 -3.734 7.812 1.00 1.00 O ATOM 0 H SER A 37 1.187 -2.591 7.291 1.00 1.00 H new ATOM 0 HA SER A 37 -1.241 -3.335 5.679 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.690 -5.009 5.906 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.470 -4.972 7.644 1.00 1.00 H new ATOM 0 HG SER A 37 -1.960 -5.267 6.897 1.00 1.00 H new TER 563 SER A 37