USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 HIS : no HE2:sc= -1.87 K(o=-1.9,f=-4.3!) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.51) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 101:sc= 0.216 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0859 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -105:sc= 0.246 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -57:sc= 1.17 USER MOD Single : A 36 SER OG : rot 59:sc= 1.21 USER MOD Single : A 42 TYR OH : rot 180:sc= -0.398 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.218 1.366 4.028 1.00 0.00 N ATOM 2 CA ALA A 1 14.320 2.094 3.094 1.00 0.00 C ATOM 3 C ALA A 1 13.722 3.328 3.760 1.00 0.00 C ATOM 4 O ALA A 1 12.705 3.243 4.448 1.00 0.00 O ATOM 5 CB ALA A 1 13.214 1.174 2.600 1.00 0.00 C ATOM 0 H1 ALA A 1 15.612 0.530 3.550 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.993 1.993 4.324 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.678 1.064 4.864 1.00 0.00 H new ATOM 0 HA ALA A 1 14.913 2.423 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.564 1.721 1.917 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.654 0.323 2.080 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.631 0.818 3.449 1.00 0.00 H new ATOM 13 N MET A 2 14.360 4.475 3.551 1.00 0.00 N ATOM 14 CA MET A 2 13.891 5.728 4.132 1.00 0.00 C ATOM 15 C MET A 2 14.303 6.916 3.269 1.00 0.00 C ATOM 16 O MET A 2 15.395 7.462 3.428 1.00 0.00 O ATOM 17 CB MET A 2 14.443 5.896 5.549 1.00 0.00 C ATOM 18 CG MET A 2 15.960 5.849 5.620 1.00 0.00 C ATOM 19 SD MET A 2 16.561 5.084 7.138 1.00 0.00 S ATOM 20 CE MET A 2 16.041 6.291 8.355 1.00 0.00 C ATOM 0 H MET A 2 15.203 4.563 2.984 1.00 0.00 H new ATOM 0 HA MET A 2 12.802 5.694 4.175 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.098 6.847 5.954 1.00 0.00 H new ATOM 0 HB3 MET A 2 14.033 5.111 6.185 1.00 0.00 H new ATOM 0 HG2 MET A 2 16.343 5.296 4.763 1.00 0.00 H new ATOM 0 HG3 MET A 2 16.355 6.862 5.547 1.00 0.00 H new ATOM 0 HE1 MET A 2 16.342 5.959 9.349 1.00 0.00 H new ATOM 0 HE2 MET A 2 16.508 7.252 8.137 1.00 0.00 H new ATOM 0 HE3 MET A 2 14.957 6.398 8.321 1.00 0.00 H new ATOM 30 N ASP A 3 13.423 7.311 2.355 1.00 0.00 N ATOM 31 CA ASP A 3 13.695 8.435 1.467 1.00 0.00 C ATOM 32 C ASP A 3 12.494 8.725 0.572 1.00 0.00 C ATOM 33 O ASP A 3 12.155 9.882 0.327 1.00 0.00 O ATOM 34 CB ASP A 3 14.928 8.146 0.607 1.00 0.00 C ATOM 35 CG ASP A 3 14.764 6.896 -0.236 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.409 5.876 0.084 1.00 0.00 O ATOM 37 OD2 ASP A 3 13.991 6.939 -1.216 1.00 0.00 O ATOM 0 H ASP A 3 12.515 6.869 2.210 1.00 0.00 H new ATOM 0 HA ASP A 3 13.887 9.314 2.083 1.00 0.00 H new ATOM 0 HB2 ASP A 3 15.121 8.998 -0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 3 15.800 8.034 1.252 1.00 0.00 H new ATOM 42 N CYS A 4 11.855 7.665 0.088 1.00 0.00 N ATOM 43 CA CYS A 4 10.690 7.806 -0.780 1.00 0.00 C ATOM 44 C CYS A 4 9.925 6.492 -0.882 1.00 0.00 C ATOM 45 O CYS A 4 8.696 6.470 -0.820 1.00 0.00 O ATOM 46 CB CYS A 4 11.119 8.271 -2.173 1.00 0.00 C ATOM 47 SG CYS A 4 11.098 10.079 -2.393 1.00 0.00 S ATOM 0 H CYS A 4 12.123 6.700 0.281 1.00 0.00 H new ATOM 0 HA CYS A 4 10.030 8.555 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.125 7.903 -2.373 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.461 7.818 -2.914 1.00 0.00 H new ATOM 52 N THR A 5 10.662 5.399 -1.039 1.00 0.00 N ATOM 53 CA THR A 5 10.057 4.077 -1.150 1.00 0.00 C ATOM 54 C THR A 5 9.144 3.996 -2.369 1.00 0.00 C ATOM 55 O THR A 5 8.632 5.011 -2.841 1.00 0.00 O ATOM 56 CB THR A 5 9.266 3.746 0.117 1.00 0.00 C ATOM 57 OG1 THR A 5 10.048 3.985 1.273 1.00 0.00 O ATOM 58 CG2 THR A 5 8.793 2.310 0.170 1.00 0.00 C ATOM 0 H THR A 5 11.681 5.402 -1.092 1.00 0.00 H new ATOM 0 HA THR A 5 10.859 3.348 -1.270 1.00 0.00 H new ATOM 0 HB THR A 5 8.392 4.397 0.090 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.524 3.769 2.073 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.239 2.143 1.094 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.145 2.109 -0.683 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.654 1.642 0.137 1.00 0.00 H new ATOM 66 N THR A 6 8.946 2.783 -2.874 1.00 0.00 N ATOM 67 CA THR A 6 8.095 2.570 -4.039 1.00 0.00 C ATOM 68 C THR A 6 7.095 1.446 -3.784 1.00 0.00 C ATOM 69 O THR A 6 7.171 0.752 -2.769 1.00 0.00 O ATOM 70 CB THR A 6 8.947 2.242 -5.266 1.00 0.00 C ATOM 71 OG1 THR A 6 10.076 1.468 -4.900 1.00 0.00 O ATOM 72 CG2 THR A 6 9.448 3.471 -5.992 1.00 0.00 C ATOM 0 H THR A 6 9.363 1.933 -2.495 1.00 0.00 H new ATOM 0 HA THR A 6 7.541 3.490 -4.226 1.00 0.00 H new ATOM 0 HB THR A 6 8.289 1.688 -5.935 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.608 1.267 -5.698 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.045 3.167 -6.852 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.599 4.065 -6.331 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.061 4.068 -5.317 1.00 0.00 H new ATOM 80 N GLY A 7 6.160 1.271 -4.711 1.00 0.00 N ATOM 81 CA GLY A 7 5.159 0.230 -4.568 1.00 0.00 C ATOM 82 C GLY A 7 3.803 0.650 -5.105 1.00 0.00 C ATOM 83 O GLY A 7 3.664 1.741 -5.657 1.00 0.00 O ATOM 0 H GLY A 7 6.077 1.831 -5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.493 -0.665 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.063 -0.035 -3.515 1.00 0.00 H new ATOM 87 N PRO A 8 2.775 -0.203 -4.956 1.00 0.00 N ATOM 88 CA PRO A 8 1.423 0.100 -5.436 1.00 0.00 C ATOM 89 C PRO A 8 0.744 1.187 -4.610 1.00 0.00 C ATOM 90 O PRO A 8 -0.115 1.914 -5.108 1.00 0.00 O ATOM 91 CB PRO A 8 0.684 -1.231 -5.279 1.00 0.00 C ATOM 92 CG PRO A 8 1.409 -1.938 -4.186 1.00 0.00 C ATOM 93 CD PRO A 8 2.850 -1.527 -4.310 1.00 0.00 C ATOM 0 HA PRO A 8 1.429 0.482 -6.457 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.364 -1.075 -5.023 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.703 -1.807 -6.204 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.008 -1.663 -3.210 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.302 -3.018 -4.282 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.337 -1.472 -3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.419 -2.236 -4.911 1.00 0.00 H new ATOM 101 N CYS A 9 1.135 1.292 -3.344 1.00 0.00 N ATOM 102 CA CYS A 9 0.564 2.291 -2.448 1.00 0.00 C ATOM 103 C CYS A 9 1.071 3.687 -2.794 1.00 0.00 C ATOM 104 O CYS A 9 0.293 4.636 -2.886 1.00 0.00 O ATOM 105 CB CYS A 9 0.904 1.958 -0.995 1.00 0.00 C ATOM 106 SG CYS A 9 -0.079 2.881 0.230 1.00 0.00 S ATOM 0 H CYS A 9 1.845 0.698 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.519 2.277 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.755 0.890 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.961 2.162 -0.825 1.00 0.00 H new ATOM 111 N CYS A 10 2.382 3.805 -2.983 1.00 0.00 N ATOM 112 CA CYS A 10 2.993 5.086 -3.318 1.00 0.00 C ATOM 113 C CYS A 10 3.341 5.152 -4.801 1.00 0.00 C ATOM 114 O CYS A 10 3.887 4.202 -5.363 1.00 0.00 O ATOM 115 CB CYS A 10 4.251 5.310 -2.477 1.00 0.00 C ATOM 116 SG CYS A 10 5.475 3.966 -2.596 1.00 0.00 S ATOM 0 H CYS A 10 3.041 3.030 -2.910 1.00 0.00 H new ATOM 0 HA CYS A 10 2.272 5.873 -3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.721 6.243 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.961 5.431 -1.433 1.00 0.00 H new ATOM 121 N ARG A 11 3.022 6.278 -5.429 1.00 0.00 N ATOM 122 CA ARG A 11 3.302 6.468 -6.848 1.00 0.00 C ATOM 123 C ARG A 11 4.798 6.350 -7.127 1.00 0.00 C ATOM 124 O ARG A 11 5.259 5.349 -7.674 1.00 0.00 O ATOM 125 CB ARG A 11 2.785 7.830 -7.315 1.00 0.00 C ATOM 126 CG ARG A 11 3.030 8.103 -8.790 1.00 0.00 C ATOM 127 CD ARG A 11 1.799 7.794 -9.626 1.00 0.00 C ATOM 128 NE ARG A 11 2.053 7.958 -11.056 1.00 0.00 N ATOM 129 CZ ARG A 11 1.145 7.727 -12.001 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.076 7.324 -11.674 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.459 7.901 -13.278 1.00 0.00 N ATOM 0 H ARG A 11 2.569 7.073 -4.978 1.00 0.00 H new ATOM 0 HA ARG A 11 2.786 5.685 -7.404 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.715 7.890 -7.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.263 8.612 -6.725 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.311 9.147 -8.926 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.868 7.500 -9.138 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.475 6.772 -9.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.982 8.450 -9.325 1.00 0.00 H new ATOM 0 HE ARG A 11 2.980 8.268 -11.347 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.323 7.190 -10.694 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.768 7.149 -12.403 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.396 8.212 -13.535 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.764 7.724 -14.003 1.00 0.00 H new ATOM 145 N GLN A 12 5.550 7.379 -6.748 1.00 0.00 N ATOM 146 CA GLN A 12 6.994 7.386 -6.961 1.00 0.00 C ATOM 147 C GLN A 12 7.743 7.878 -5.722 1.00 0.00 C ATOM 148 O GLN A 12 8.960 8.059 -5.760 1.00 0.00 O ATOM 149 CB GLN A 12 7.345 8.266 -8.161 1.00 0.00 C ATOM 150 CG GLN A 12 8.571 7.793 -8.925 1.00 0.00 C ATOM 151 CD GLN A 12 8.376 6.426 -9.551 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.955 6.312 -10.702 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.682 5.379 -8.793 1.00 0.00 N ATOM 0 H GLN A 12 5.185 8.216 -6.293 1.00 0.00 H new ATOM 0 HA GLN A 12 7.304 6.360 -7.158 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.493 8.296 -8.840 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.514 9.286 -7.816 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.809 8.515 -9.706 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.426 7.761 -8.249 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.028 5.520 -7.844 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.571 4.434 -9.160 1.00 0.00 H new ATOM 162 N CYS A 13 7.017 8.093 -4.626 1.00 0.00 N ATOM 163 CA CYS A 13 7.629 8.563 -3.387 1.00 0.00 C ATOM 164 C CYS A 13 6.588 8.700 -2.280 1.00 0.00 C ATOM 165 O CYS A 13 6.778 8.201 -1.171 1.00 0.00 O ATOM 166 CB CYS A 13 8.326 9.907 -3.612 1.00 0.00 C ATOM 167 SG CYS A 13 9.148 10.577 -2.131 1.00 0.00 S ATOM 0 H CYS A 13 6.009 7.950 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 13 8.368 7.824 -3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.066 9.792 -4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.591 10.630 -3.965 1.00 0.00 H new ATOM 172 N LYS A 14 5.490 9.383 -2.587 1.00 0.00 N ATOM 173 CA LYS A 14 4.421 9.589 -1.616 1.00 0.00 C ATOM 174 C LYS A 14 3.465 8.401 -1.597 1.00 0.00 C ATOM 175 O LYS A 14 3.082 7.883 -2.646 1.00 0.00 O ATOM 176 CB LYS A 14 3.652 10.871 -1.938 1.00 0.00 C ATOM 177 CG LYS A 14 4.285 12.123 -1.353 1.00 0.00 C ATOM 178 CD LYS A 14 3.256 13.223 -1.146 1.00 0.00 C ATOM 179 CE LYS A 14 2.517 13.053 0.172 1.00 0.00 C ATOM 180 NZ LYS A 14 1.758 14.279 0.545 1.00 0.00 N ATOM 0 H LYS A 14 5.317 9.803 -3.500 1.00 0.00 H new ATOM 0 HA LYS A 14 4.874 9.683 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.582 10.981 -3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.634 10.778 -1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.758 11.882 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.071 12.479 -2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.751 14.194 -1.164 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.541 13.214 -1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.830 12.210 0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.231 12.814 0.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.268 14.123 1.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.416 15.079 0.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.059 14.493 -0.195 1.00 0.00 H new ATOM 194 N LEU A 15 3.084 7.974 -0.397 1.00 0.00 N ATOM 195 CA LEU A 15 2.173 6.847 -0.240 1.00 0.00 C ATOM 196 C LEU A 15 0.746 7.330 0.000 1.00 0.00 C ATOM 197 O LEU A 15 0.530 8.408 0.554 1.00 0.00 O ATOM 198 CB LEU A 15 2.624 5.957 0.919 1.00 0.00 C ATOM 199 CG LEU A 15 3.064 6.706 2.178 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.729 5.901 3.424 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.554 7.010 2.122 1.00 0.00 C ATOM 0 H LEU A 15 3.393 8.392 0.481 1.00 0.00 H new ATOM 0 HA LEU A 15 2.191 6.267 -1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.806 5.286 1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.451 5.334 0.578 1.00 0.00 H new ATOM 0 HG LEU A 15 2.521 7.650 2.225 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.050 6.450 4.309 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.653 5.734 3.471 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.244 4.941 3.386 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.851 7.543 3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.113 6.077 2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.767 7.628 1.250 1.00 0.00 H new ATOM 213 N LYS A 16 -0.224 6.525 -0.421 1.00 0.00 N ATOM 214 CA LYS A 16 -1.631 6.870 -0.251 1.00 0.00 C ATOM 215 C LYS A 16 -1.976 7.042 1.226 1.00 0.00 C ATOM 216 O LYS A 16 -1.233 6.598 2.101 1.00 0.00 O ATOM 217 CB LYS A 16 -2.520 5.792 -0.873 1.00 0.00 C ATOM 218 CG LYS A 16 -2.875 6.059 -2.326 1.00 0.00 C ATOM 219 CD LYS A 16 -3.152 4.768 -3.079 1.00 0.00 C ATOM 220 CE LYS A 16 -2.614 4.824 -4.499 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.663 5.225 -5.476 1.00 0.00 N ATOM 0 H LYS A 16 -0.062 5.630 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.811 7.817 -0.759 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.013 4.830 -0.803 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.439 5.711 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.752 6.705 -2.374 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.058 6.595 -2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.696 3.932 -2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.226 4.583 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.786 5.531 -4.545 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.216 3.848 -4.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.255 5.251 -6.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.442 4.537 -5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.026 6.168 -5.229 1.00 0.00 H new ATOM 235 N PRO A 17 -3.114 7.692 1.524 1.00 0.00 N ATOM 236 CA PRO A 17 -3.556 7.921 2.904 1.00 0.00 C ATOM 237 C PRO A 17 -3.862 6.621 3.637 1.00 0.00 C ATOM 238 O PRO A 17 -4.336 5.655 3.039 1.00 0.00 O ATOM 239 CB PRO A 17 -4.830 8.757 2.746 1.00 0.00 C ATOM 240 CG PRO A 17 -5.297 8.493 1.356 1.00 0.00 C ATOM 241 CD PRO A 17 -4.058 8.254 0.542 1.00 0.00 C ATOM 0 HA PRO A 17 -2.784 8.410 3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.585 8.468 3.477 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.628 9.817 2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.958 7.627 1.324 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.862 9.340 0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.243 7.563 -0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.680 9.177 0.103 1.00 0.00 H new ATOM 249 N ALA A 18 -3.586 6.604 4.937 1.00 0.00 N ATOM 250 CA ALA A 18 -3.831 5.423 5.756 1.00 0.00 C ATOM 251 C ALA A 18 -5.304 5.028 5.723 1.00 0.00 C ATOM 252 O ALA A 18 -6.168 5.776 6.181 1.00 0.00 O ATOM 253 CB ALA A 18 -3.381 5.672 7.188 1.00 0.00 C ATOM 0 H ALA A 18 -3.192 7.395 5.446 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.251 4.598 5.343 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.570 4.782 7.789 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.315 5.899 7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.936 6.514 7.603 1.00 0.00 H new ATOM 259 N GLY A 19 -5.582 3.848 5.179 1.00 0.00 N ATOM 260 CA GLY A 19 -6.951 3.372 5.096 1.00 0.00 C ATOM 261 C GLY A 19 -7.440 3.243 3.665 1.00 0.00 C ATOM 262 O GLY A 19 -8.644 3.168 3.421 1.00 0.00 O ATOM 0 H GLY A 19 -4.884 3.212 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.025 2.403 5.590 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.603 4.057 5.638 1.00 0.00 H new ATOM 266 N THR A 20 -6.507 3.216 2.718 1.00 0.00 N ATOM 267 CA THR A 20 -6.855 3.094 1.307 1.00 0.00 C ATOM 268 C THR A 20 -6.427 1.738 0.756 1.00 0.00 C ATOM 269 O THR A 20 -5.745 0.969 1.433 1.00 0.00 O ATOM 270 CB THR A 20 -6.198 4.215 0.500 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.079 5.390 1.280 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.961 4.573 -0.757 1.00 0.00 C ATOM 0 H THR A 20 -5.506 3.277 2.902 1.00 0.00 H new ATOM 0 HA THR A 20 -7.938 3.177 1.217 1.00 0.00 H new ATOM 0 HB THR A 20 -5.219 3.830 0.214 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.162 5.467 1.618 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.441 5.374 -1.282 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.027 3.698 -1.404 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.965 4.905 -0.491 1.00 0.00 H new ATOM 280 N THR A 21 -6.831 1.451 -0.477 1.00 0.00 N ATOM 281 CA THR A 21 -6.489 0.187 -1.120 1.00 0.00 C ATOM 282 C THR A 21 -5.185 0.311 -1.903 1.00 0.00 C ATOM 283 O THR A 21 -4.747 1.415 -2.228 1.00 0.00 O ATOM 284 CB THR A 21 -7.619 -0.261 -2.050 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.520 0.804 -2.297 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.420 -1.421 -1.501 1.00 0.00 C ATOM 0 H THR A 21 -7.396 2.077 -1.051 1.00 0.00 H new ATOM 0 HA THR A 21 -6.354 -0.563 -0.341 1.00 0.00 H new ATOM 0 HB THR A 21 -7.126 -0.581 -2.968 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.233 0.497 -2.895 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.205 -1.689 -2.209 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.763 -2.277 -1.347 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.871 -1.135 -0.551 1.00 0.00 H new ATOM 294 N CYS A 22 -4.571 -0.828 -2.203 1.00 0.00 N ATOM 295 CA CYS A 22 -3.318 -0.847 -2.948 1.00 0.00 C ATOM 296 C CYS A 22 -3.275 -2.028 -3.913 1.00 0.00 C ATOM 297 O CYS A 22 -2.920 -1.874 -5.082 1.00 0.00 O ATOM 298 CB CYS A 22 -2.128 -0.915 -1.988 1.00 0.00 C ATOM 299 SG CYS A 22 -2.323 -2.134 -0.648 1.00 0.00 S ATOM 0 H CYS A 22 -4.921 -1.750 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.257 0.075 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.230 -1.156 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.972 0.070 -1.549 1.00 0.00 H new ATOM 304 N TRP A 23 -3.640 -3.205 -3.417 1.00 0.00 N ATOM 305 CA TRP A 23 -3.644 -4.412 -4.235 1.00 0.00 C ATOM 306 C TRP A 23 -5.064 -4.931 -4.434 1.00 0.00 C ATOM 307 O TRP A 23 -5.704 -5.395 -3.491 1.00 0.00 O ATOM 308 CB TRP A 23 -2.779 -5.496 -3.588 1.00 0.00 C ATOM 309 CG TRP A 23 -2.279 -6.520 -4.561 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.134 -6.368 -5.910 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.859 -7.856 -4.260 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.649 -7.527 -6.466 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.472 -8.455 -5.474 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.772 -8.603 -3.082 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.006 -9.766 -5.542 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.309 -9.904 -3.151 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.931 -10.473 -4.374 1.00 0.00 C ATOM 0 H TRP A 23 -3.937 -3.349 -2.452 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.229 -4.159 -5.211 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.927 -5.025 -3.098 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.357 -5.996 -2.811 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.367 -5.468 -6.460 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.453 -7.673 -7.456 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.061 -8.172 -2.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.714 -10.208 -6.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.238 -10.491 -2.247 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.573 -11.492 -4.395 1.00 0.00 H new ATOM 328 N LYS A 24 -5.552 -4.848 -5.668 1.00 0.00 N ATOM 329 CA LYS A 24 -6.897 -5.309 -5.991 1.00 0.00 C ATOM 330 C LYS A 24 -6.849 -6.572 -6.845 1.00 0.00 C ATOM 331 O LYS A 24 -7.026 -6.518 -8.062 1.00 0.00 O ATOM 332 CB LYS A 24 -7.672 -4.212 -6.724 1.00 0.00 C ATOM 333 CG LYS A 24 -8.322 -3.201 -5.793 1.00 0.00 C ATOM 334 CD LYS A 24 -9.647 -2.705 -6.348 1.00 0.00 C ATOM 335 CE LYS A 24 -9.488 -1.374 -7.064 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.657 -0.479 -6.838 1.00 0.00 N ATOM 0 H LYS A 24 -5.036 -4.466 -6.460 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.408 -5.543 -5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.994 -3.689 -7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.443 -4.674 -7.341 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.483 -3.656 -4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.649 -2.356 -5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.053 -3.444 -7.038 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.366 -2.599 -5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.580 -0.881 -6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.366 -1.549 -8.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.510 0.418 -7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.520 -0.939 -7.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.759 -0.291 -5.820 1.00 0.00 H new ATOM 350 N THR A 25 -6.607 -7.708 -6.199 1.00 0.00 N ATOM 351 CA THR A 25 -6.536 -8.985 -6.899 1.00 0.00 C ATOM 352 C THR A 25 -7.923 -9.600 -7.052 1.00 0.00 C ATOM 353 O THR A 25 -8.900 -9.099 -6.496 1.00 0.00 O ATOM 354 CB THR A 25 -5.617 -9.951 -6.149 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.590 -9.245 -5.476 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.958 -10.972 -7.051 1.00 0.00 C ATOM 0 H THR A 25 -6.457 -7.770 -5.192 1.00 0.00 H new ATOM 0 HA THR A 25 -6.128 -8.803 -7.893 1.00 0.00 H new ATOM 0 HB THR A 25 -6.262 -10.476 -5.445 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.746 -9.354 -5.961 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.320 -11.625 -6.456 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.724 -11.567 -7.548 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.354 -10.460 -7.800 1.00 0.00 H new ATOM 364 N SER A 26 -8.001 -10.689 -7.810 1.00 0.00 N ATOM 365 CA SER A 26 -9.269 -11.373 -8.037 1.00 0.00 C ATOM 366 C SER A 26 -9.479 -12.483 -7.011 1.00 0.00 C ATOM 367 O SER A 26 -9.804 -13.617 -7.365 1.00 0.00 O ATOM 368 CB SER A 26 -9.313 -11.952 -9.453 1.00 0.00 C ATOM 369 OG SER A 26 -10.645 -12.032 -9.930 1.00 0.00 O ATOM 0 H SER A 26 -7.201 -11.117 -8.277 1.00 0.00 H new ATOM 0 HA SER A 26 -10.073 -10.645 -7.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.720 -11.329 -10.123 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.861 -12.944 -9.458 1.00 0.00 H new ATOM 0 HG SER A 26 -10.646 -12.404 -10.837 1.00 0.00 H new ATOM 375 N VAL A 27 -9.291 -12.149 -5.739 1.00 0.00 N ATOM 376 CA VAL A 27 -9.460 -13.116 -4.661 1.00 0.00 C ATOM 377 C VAL A 27 -9.222 -12.470 -3.300 1.00 0.00 C ATOM 378 O VAL A 27 -9.918 -12.767 -2.330 1.00 0.00 O ATOM 379 CB VAL A 27 -8.505 -14.315 -4.828 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.054 -13.858 -4.782 1.00 0.00 C ATOM 381 CG2 VAL A 27 -8.775 -15.368 -3.762 1.00 0.00 C ATOM 0 H VAL A 27 -9.021 -11.215 -5.429 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.489 -13.473 -4.713 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.687 -14.765 -5.804 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.397 -14.720 -4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.871 -13.147 -5.588 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.853 -13.379 -3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.091 -16.206 -3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.625 -14.932 -2.774 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.803 -15.721 -3.851 1.00 0.00 H new ATOM 391 N SER A 28 -8.235 -11.585 -3.239 1.00 0.00 N ATOM 392 CA SER A 28 -7.902 -10.894 -1.998 1.00 0.00 C ATOM 393 C SER A 28 -7.323 -9.512 -2.283 1.00 0.00 C ATOM 394 O SER A 28 -6.608 -9.318 -3.266 1.00 0.00 O ATOM 395 CB SER A 28 -6.906 -11.719 -1.181 1.00 0.00 C ATOM 396 OG SER A 28 -6.986 -11.399 0.197 1.00 0.00 O ATOM 0 H SER A 28 -7.650 -11.328 -4.034 1.00 0.00 H new ATOM 0 HA SER A 28 -8.820 -10.772 -1.422 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.106 -12.781 -1.323 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.894 -11.535 -1.542 1.00 0.00 H new ATOM 0 HG SER A 28 -6.341 -11.941 0.697 1.00 0.00 H new ATOM 402 N SER A 29 -7.636 -8.555 -1.415 1.00 0.00 N ATOM 403 CA SER A 29 -7.146 -7.190 -1.573 1.00 0.00 C ATOM 404 C SER A 29 -6.525 -6.682 -0.276 1.00 0.00 C ATOM 405 O SER A 29 -6.991 -7.007 0.816 1.00 0.00 O ATOM 406 CB SER A 29 -8.284 -6.264 -2.005 1.00 0.00 C ATOM 407 OG SER A 29 -9.120 -6.894 -2.960 1.00 0.00 O ATOM 0 H SER A 29 -8.226 -8.699 -0.596 1.00 0.00 H new ATOM 0 HA SER A 29 -6.377 -7.193 -2.346 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.874 -5.977 -1.134 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.871 -5.348 -2.427 1.00 0.00 H new ATOM 0 HG SER A 29 -9.840 -6.282 -3.219 1.00 0.00 H new ATOM 413 N HIS A 30 -5.471 -5.882 -0.403 1.00 0.00 N ATOM 414 CA HIS A 30 -4.787 -5.329 0.759 1.00 0.00 C ATOM 415 C HIS A 30 -5.158 -3.863 0.963 1.00 0.00 C ATOM 416 O HIS A 30 -5.970 -3.309 0.222 1.00 0.00 O ATOM 417 CB HIS A 30 -3.272 -5.465 0.598 1.00 0.00 C ATOM 418 CG HIS A 30 -2.809 -6.883 0.467 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.572 -7.314 0.898 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.426 -7.973 -0.049 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.447 -8.606 0.651 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.558 -9.029 0.078 1.00 0.00 N ATOM 0 H HIS A 30 -5.073 -5.603 -1.299 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.104 -5.891 1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.957 -4.906 -0.283 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.781 -5.009 1.458 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.864 -6.727 1.339 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.416 -8.005 -0.480 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.583 -9.212 0.879 1.00 0.00 H new ATOM 431 N TYR A 31 -4.558 -3.241 1.973 1.00 0.00 N ATOM 432 CA TYR A 31 -4.826 -1.840 2.275 1.00 0.00 C ATOM 433 C TYR A 31 -3.560 -1.135 2.752 1.00 0.00 C ATOM 434 O TYR A 31 -2.572 -1.781 3.101 1.00 0.00 O ATOM 435 CB TYR A 31 -5.918 -1.725 3.339 1.00 0.00 C ATOM 436 CG TYR A 31 -7.307 -2.020 2.818 1.00 0.00 C ATOM 437 CD1 TYR A 31 -7.814 -3.314 2.831 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.110 -1.006 2.312 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.082 -3.588 2.355 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.379 -1.272 1.835 1.00 0.00 C ATOM 441 CZ TYR A 31 -9.860 -2.564 1.859 1.00 0.00 C ATOM 442 OH TYR A 31 -11.124 -2.833 1.384 1.00 0.00 O ATOM 0 H TYR A 31 -3.883 -3.685 2.596 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.168 -1.356 1.360 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.692 -2.412 4.155 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.902 -0.718 3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.207 -4.118 3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.736 0.007 2.291 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.461 -4.599 2.372 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.991 -0.472 1.445 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.540 -2.002 1.072 1.00 0.00 H new ATOM 452 N CYS A 32 -3.597 0.194 2.764 1.00 0.00 N ATOM 453 CA CYS A 32 -2.453 0.986 3.199 1.00 0.00 C ATOM 454 C CYS A 32 -2.658 1.502 4.619 1.00 0.00 C ATOM 455 O CYS A 32 -3.699 2.077 4.937 1.00 0.00 O ATOM 456 CB CYS A 32 -2.229 2.161 2.246 1.00 0.00 C ATOM 457 SG CYS A 32 -1.672 1.673 0.581 1.00 0.00 S ATOM 0 H CYS A 32 -4.407 0.744 2.478 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.572 0.344 3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.158 2.724 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.490 2.833 2.682 1.00 0.00 H new ATOM 462 N THR A 33 -1.658 1.294 5.469 1.00 0.00 N ATOM 463 CA THR A 33 -1.731 1.740 6.856 1.00 0.00 C ATOM 464 C THR A 33 -1.067 3.105 7.031 1.00 0.00 C ATOM 465 O THR A 33 -0.725 3.498 8.146 1.00 0.00 O ATOM 466 CB THR A 33 -1.066 0.716 7.777 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.072 1.171 9.119 1.00 0.00 O ATOM 468 CG2 THR A 33 0.368 0.415 7.400 1.00 0.00 C ATOM 0 H THR A 33 -0.789 0.820 5.223 1.00 0.00 H new ATOM 0 HA THR A 33 -2.783 1.834 7.124 1.00 0.00 H new ATOM 0 HB THR A 33 -1.652 -0.196 7.667 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.627 2.042 9.171 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.780 -0.318 8.093 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.402 0.015 6.386 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.957 1.331 7.448 1.00 0.00 H new ATOM 476 N GLY A 34 -0.886 3.824 5.924 1.00 0.00 N ATOM 477 CA GLY A 34 -0.265 5.135 5.983 1.00 0.00 C ATOM 478 C GLY A 34 1.065 5.121 6.714 1.00 0.00 C ATOM 479 O GLY A 34 1.477 6.131 7.285 1.00 0.00 O ATOM 0 H GLY A 34 -1.159 3.521 4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.114 5.507 4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.941 5.831 6.480 1.00 0.00 H new ATOM 483 N ARG A 35 1.736 3.974 6.698 1.00 0.00 N ATOM 484 CA ARG A 35 3.025 3.833 7.366 1.00 0.00 C ATOM 485 C ARG A 35 4.149 3.659 6.351 1.00 0.00 C ATOM 486 O ARG A 35 5.271 4.119 6.566 1.00 0.00 O ATOM 487 CB ARG A 35 2.999 2.641 8.325 1.00 0.00 C ATOM 488 CG ARG A 35 2.228 2.909 9.607 1.00 0.00 C ATOM 489 CD ARG A 35 3.055 3.713 10.597 1.00 0.00 C ATOM 490 NE ARG A 35 2.292 4.060 11.793 1.00 0.00 N ATOM 491 CZ ARG A 35 2.030 3.206 12.780 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.467 1.954 12.717 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.329 3.604 13.833 1.00 0.00 N ATOM 0 H ARG A 35 1.409 3.129 6.230 1.00 0.00 H new ATOM 0 HA ARG A 35 3.212 4.744 7.935 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.555 1.785 7.816 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.023 2.366 8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.310 3.449 9.375 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.934 1.962 10.061 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.936 3.139 10.883 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.410 4.625 10.116 1.00 0.00 H new ATOM 0 HE ARG A 35 1.939 5.013 11.877 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.006 1.642 11.909 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.263 1.304 13.476 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.990 4.565 13.887 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.128 2.949 14.589 1.00 0.00 H new ATOM 507 N SER A 36 3.842 2.991 5.244 1.00 0.00 N ATOM 508 CA SER A 36 4.828 2.756 4.195 1.00 0.00 C ATOM 509 C SER A 36 4.172 2.158 2.955 1.00 0.00 C ATOM 510 O SER A 36 2.990 1.816 2.969 1.00 0.00 O ATOM 511 CB SER A 36 5.930 1.824 4.702 1.00 0.00 C ATOM 512 OG SER A 36 6.988 2.559 5.293 1.00 0.00 O ATOM 0 H SER A 36 2.919 2.603 5.050 1.00 0.00 H new ATOM 0 HA SER A 36 5.268 3.715 3.924 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.515 1.128 5.431 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.315 1.227 3.875 1.00 0.00 H new ATOM 0 HG SER A 36 6.639 3.095 6.035 1.00 0.00 H new ATOM 518 N CYS A 37 4.948 2.036 1.884 1.00 0.00 N ATOM 519 CA CYS A 37 4.444 1.479 0.634 1.00 0.00 C ATOM 520 C CYS A 37 4.219 -0.024 0.760 1.00 0.00 C ATOM 521 O CYS A 37 3.332 -0.585 0.118 1.00 0.00 O ATOM 522 CB CYS A 37 5.422 1.766 -0.507 1.00 0.00 C ATOM 523 SG CYS A 37 5.893 3.519 -0.660 1.00 0.00 S ATOM 0 H CYS A 37 5.929 2.315 1.856 1.00 0.00 H new ATOM 0 HA CYS A 37 3.488 1.954 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.323 1.171 -0.357 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.975 1.438 -1.445 1.00 0.00 H new ATOM 528 N GLU A 38 5.029 -0.670 1.593 1.00 0.00 N ATOM 529 CA GLU A 38 4.918 -2.109 1.805 1.00 0.00 C ATOM 530 C GLU A 38 3.543 -2.473 2.357 1.00 0.00 C ATOM 531 O GLU A 38 3.354 -2.564 3.570 1.00 0.00 O ATOM 532 CB GLU A 38 6.009 -2.590 2.763 1.00 0.00 C ATOM 533 CG GLU A 38 7.416 -2.424 2.215 1.00 0.00 C ATOM 534 CD GLU A 38 8.474 -2.467 3.301 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.954 -1.387 3.704 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.821 -3.580 3.748 1.00 0.00 O ATOM 0 H GLU A 38 5.769 -0.220 2.132 1.00 0.00 H new ATOM 0 HA GLU A 38 5.046 -2.604 0.842 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.926 -2.040 3.700 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.840 -3.642 2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.614 -3.212 1.488 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.485 -1.475 1.683 1.00 0.00 H new ATOM 543 N CYS A 39 2.586 -2.679 1.458 1.00 0.00 N ATOM 544 CA CYS A 39 1.228 -3.032 1.854 1.00 0.00 C ATOM 545 C CYS A 39 1.189 -4.429 2.476 1.00 0.00 C ATOM 546 O CYS A 39 1.386 -5.428 1.783 1.00 0.00 O ATOM 547 CB CYS A 39 0.292 -2.971 0.645 1.00 0.00 C ATOM 548 SG CYS A 39 -0.904 -1.598 0.702 1.00 0.00 S ATOM 0 H CYS A 39 2.726 -2.607 0.450 1.00 0.00 H new ATOM 0 HA CYS A 39 0.893 -2.312 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.891 -2.880 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.254 -3.912 0.573 1.00 0.00 H new ATOM 553 N PRO A 40 0.933 -4.522 3.795 1.00 0.00 N ATOM 554 CA PRO A 40 0.871 -5.810 4.494 1.00 0.00 C ATOM 555 C PRO A 40 -0.304 -6.664 4.031 1.00 0.00 C ATOM 556 O PRO A 40 -1.114 -6.231 3.211 1.00 0.00 O ATOM 557 CB PRO A 40 0.701 -5.417 5.965 1.00 0.00 C ATOM 558 CG PRO A 40 0.119 -4.047 5.930 1.00 0.00 C ATOM 559 CD PRO A 40 0.683 -3.388 4.704 1.00 0.00 C ATOM 0 HA PRO A 40 1.757 -6.416 4.304 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.043 -6.113 6.486 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.656 -5.427 6.490 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.969 -4.087 5.886 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.381 -3.489 6.829 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.018 -2.673 4.273 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.599 -2.841 4.927 1.00 0.00 H new ATOM 567 N SER A 41 -0.390 -7.880 4.560 1.00 0.00 N ATOM 568 CA SER A 41 -1.465 -8.797 4.201 1.00 0.00 C ATOM 569 C SER A 41 -2.391 -9.041 5.388 1.00 0.00 C ATOM 570 O SER A 41 -2.423 -10.136 5.951 1.00 0.00 O ATOM 571 CB SER A 41 -0.887 -10.124 3.706 1.00 0.00 C ATOM 572 OG SER A 41 -1.791 -10.782 2.835 1.00 0.00 O ATOM 0 H SER A 41 0.273 -8.253 5.240 1.00 0.00 H new ATOM 0 HA SER A 41 -2.046 -8.341 3.399 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.055 -9.943 3.188 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.664 -10.767 4.557 1.00 0.00 H new ATOM 0 HG SER A 41 -1.397 -11.627 2.532 1.00 0.00 H new ATOM 578 N TYR A 42 -3.146 -8.013 5.763 1.00 0.00 N ATOM 579 CA TYR A 42 -4.075 -8.115 6.882 1.00 0.00 C ATOM 580 C TYR A 42 -5.522 -7.982 6.406 1.00 0.00 C ATOM 581 O TYR A 42 -6.239 -7.067 6.811 1.00 0.00 O ATOM 582 CB TYR A 42 -3.762 -7.046 7.935 1.00 0.00 C ATOM 583 CG TYR A 42 -4.014 -5.629 7.466 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.176 -5.023 6.538 1.00 0.00 C ATOM 585 CD2 TYR A 42 -5.089 -4.897 7.955 1.00 0.00 C ATOM 586 CE1 TYR A 42 -3.403 -3.729 6.110 1.00 0.00 C ATOM 587 CE2 TYR A 42 -5.323 -3.602 7.531 1.00 0.00 C ATOM 588 CZ TYR A 42 -4.477 -3.023 6.609 1.00 0.00 C ATOM 589 OH TYR A 42 -4.707 -1.735 6.184 1.00 0.00 O ATOM 0 H TYR A 42 -3.132 -7.100 5.308 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.954 -9.100 7.334 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.365 -7.237 8.823 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.718 -7.139 8.233 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.333 -5.572 6.145 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.753 -5.347 8.678 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -2.742 -3.273 5.388 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.164 -3.047 7.920 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.503 -1.380 6.631 1.00 0.00 H new ATOM 599 N PRO A 43 -5.973 -8.901 5.534 1.00 0.00 N ATOM 600 CA PRO A 43 -7.341 -8.882 5.004 1.00 0.00 C ATOM 601 C PRO A 43 -8.384 -9.133 6.088 1.00 0.00 C ATOM 602 O PRO A 43 -8.537 -10.256 6.568 1.00 0.00 O ATOM 603 CB PRO A 43 -7.348 -10.022 3.981 1.00 0.00 C ATOM 604 CG PRO A 43 -6.239 -10.922 4.402 1.00 0.00 C ATOM 605 CD PRO A 43 -5.189 -10.028 4.999 1.00 0.00 C ATOM 0 HA PRO A 43 -7.598 -7.912 4.579 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.304 -10.546 3.980 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.190 -9.646 2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.586 -11.656 5.129 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.842 -11.477 3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.626 -10.535 5.783 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.468 -9.698 4.251 1.00 0.00 H new ATOM 613 N GLY A 44 -9.098 -8.079 6.469 1.00 0.00 N ATOM 614 CA GLY A 44 -10.118 -8.207 7.494 1.00 0.00 C ATOM 615 C GLY A 44 -11.406 -8.801 6.960 1.00 0.00 C ATOM 616 O GLY A 44 -12.012 -8.190 6.054 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.809 -9.878 7.447 1.00 0.00 O ATOM 0 H GLY A 44 -8.989 -7.140 6.087 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.740 -8.834 8.302 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.324 -7.226 7.922 1.00 0.00 H new TER 621 GLY A 44