USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -73:sc= 1.14 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -5.36! C(o=-4.2!,f=-14!) USER MOD Set 2.1: A 21 THR OG1 : rot -66:sc= 0.617 USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 178:sc= -0.0441 (180deg=-0.0481) USER MOD Single : A 2 MET CE :methyl -153:sc= -0.0351 (180deg=-0.741) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0415 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= -0.115 (180deg=-0.573) USER MOD Single : A 16 LYS NZ :NH3+ 138:sc= 1.2 (180deg=0.217) USER MOD Single : A 20 THR OG1 : rot 67:sc= 0.171 USER MOD Single : A 24 LYS NZ :NH3+ 150:sc= -0.135 (180deg=-0.769) USER MOD Single : A 25 THR OG1 : rot 88:sc= -1.4! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 44:sc= 0.00906 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -151:sc= 0.306 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.403 -2.805 8.880 1.00 0.00 N ATOM 2 CA ALA A 1 -9.388 -3.093 7.805 1.00 0.00 C ATOM 3 C ALA A 1 -10.791 -2.666 8.220 1.00 0.00 C ATOM 4 O ALA A 1 -11.393 -3.261 9.114 1.00 0.00 O ATOM 5 CB ALA A 1 -9.369 -4.574 7.456 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.462 -3.136 8.586 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.371 -1.780 9.056 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.686 -3.297 9.751 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.106 -2.518 6.923 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.095 -4.771 6.667 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.374 -4.854 7.111 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.625 -5.159 8.339 1.00 0.00 H new ATOM 13 N MET A 2 -11.308 -1.632 7.564 1.00 0.00 N ATOM 14 CA MET A 2 -12.642 -1.125 7.865 1.00 0.00 C ATOM 15 C MET A 2 -13.621 -1.474 6.749 1.00 0.00 C ATOM 16 O MET A 2 -14.805 -1.701 6.997 1.00 0.00 O ATOM 17 CB MET A 2 -12.600 0.391 8.067 1.00 0.00 C ATOM 18 CG MET A 2 -12.323 0.806 9.503 1.00 0.00 C ATOM 19 SD MET A 2 -13.230 2.287 9.986 1.00 0.00 S ATOM 20 CE MET A 2 -12.923 3.347 8.575 1.00 0.00 C ATOM 0 H MET A 2 -10.823 -1.129 6.821 1.00 0.00 H new ATOM 0 HA MET A 2 -12.985 -1.598 8.785 1.00 0.00 H new ATOM 0 HB2 MET A 2 -11.831 0.814 7.421 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.552 0.818 7.751 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.590 -0.013 10.171 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.255 0.983 9.626 1.00 0.00 H new ATOM 0 HE1 MET A 2 -12.977 4.391 8.885 1.00 0.00 H new ATOM 0 HE2 MET A 2 -11.932 3.139 8.173 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.673 3.157 7.807 1.00 0.00 H new ATOM 30 N ASP A 3 -13.119 -1.515 5.519 1.00 0.00 N ATOM 31 CA ASP A 3 -13.949 -1.837 4.365 1.00 0.00 C ATOM 32 C ASP A 3 -13.103 -2.389 3.223 1.00 0.00 C ATOM 33 O ASP A 3 -13.409 -2.171 2.051 1.00 0.00 O ATOM 34 CB ASP A 3 -14.711 -0.596 3.897 1.00 0.00 C ATOM 35 CG ASP A 3 -15.831 -0.934 2.933 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.667 -0.683 1.720 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.872 -1.450 3.390 1.00 0.00 O ATOM 0 H ASP A 3 -12.141 -1.329 5.296 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.664 -2.603 4.666 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.124 -0.079 4.763 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -14.017 0.093 3.416 1.00 0.00 H new ATOM 42 N CYS A 4 -12.039 -3.105 3.575 1.00 0.00 N ATOM 43 CA CYS A 4 -11.143 -3.693 2.584 1.00 0.00 C ATOM 44 C CYS A 4 -10.456 -2.613 1.756 1.00 0.00 C ATOM 45 O CYS A 4 -9.290 -2.291 1.984 1.00 0.00 O ATOM 46 CB CYS A 4 -11.910 -4.652 1.670 1.00 0.00 C ATOM 47 SG CYS A 4 -12.213 -6.293 2.403 1.00 0.00 S ATOM 0 H CYS A 4 -11.776 -3.292 4.542 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.375 -4.253 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.867 -4.200 1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.352 -4.777 0.742 1.00 0.00 H new ATOM 52 N THR A 5 -11.186 -2.056 0.795 1.00 0.00 N ATOM 53 CA THR A 5 -10.652 -1.008 -0.073 1.00 0.00 C ATOM 54 C THR A 5 -9.683 -1.589 -1.099 1.00 0.00 C ATOM 55 O THR A 5 -8.473 -1.391 -1.007 1.00 0.00 O ATOM 56 CB THR A 5 -9.952 0.074 0.755 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.699 0.374 1.921 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.745 1.367 -0.003 1.00 0.00 C ATOM 0 H THR A 5 -12.153 -2.313 0.596 1.00 0.00 H new ATOM 0 HA THR A 5 -11.489 -0.557 -0.606 1.00 0.00 H new ATOM 0 HB THR A 5 -8.976 -0.341 1.007 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.235 1.066 2.438 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.245 2.090 0.641 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.130 1.178 -0.883 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.711 1.765 -0.314 1.00 0.00 H new ATOM 66 N THR A 6 -10.223 -2.307 -2.079 1.00 0.00 N ATOM 67 CA THR A 6 -9.403 -2.915 -3.122 1.00 0.00 C ATOM 68 C THR A 6 -8.548 -1.866 -3.828 1.00 0.00 C ATOM 69 O THR A 6 -9.059 -0.854 -4.307 1.00 0.00 O ATOM 70 CB THR A 6 -10.287 -3.640 -4.139 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.562 -3.917 -3.589 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.699 -4.950 -4.616 1.00 0.00 C ATOM 0 H THR A 6 -11.223 -2.482 -2.173 1.00 0.00 H new ATOM 0 HA THR A 6 -8.738 -3.638 -2.649 1.00 0.00 H new ATOM 0 HB THR A 6 -10.363 -2.963 -4.990 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.112 -4.379 -4.255 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.376 -5.412 -5.335 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.736 -4.765 -5.092 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.561 -5.618 -3.766 1.00 0.00 H new ATOM 80 N GLY A 7 -7.243 -2.115 -3.888 1.00 0.00 N ATOM 81 CA GLY A 7 -6.337 -1.183 -4.536 1.00 0.00 C ATOM 82 C GLY A 7 -4.931 -1.739 -4.671 1.00 0.00 C ATOM 83 O GLY A 7 -4.748 -2.954 -4.743 1.00 0.00 O ATOM 0 H GLY A 7 -6.797 -2.946 -3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.723 -0.934 -5.525 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.304 -0.256 -3.964 1.00 0.00 H new ATOM 87 N PRO A 8 -3.908 -0.867 -4.709 1.00 0.00 N ATOM 88 CA PRO A 8 -2.511 -1.294 -4.838 1.00 0.00 C ATOM 89 C PRO A 8 -1.989 -1.956 -3.565 1.00 0.00 C ATOM 90 O PRO A 8 -1.355 -3.010 -3.618 1.00 0.00 O ATOM 91 CB PRO A 8 -1.766 0.014 -5.113 1.00 0.00 C ATOM 92 CG PRO A 8 -2.609 1.065 -4.481 1.00 0.00 C ATOM 93 CD PRO A 8 -4.033 0.601 -4.630 1.00 0.00 C ATOM 0 HA PRO A 8 -2.381 -2.043 -5.619 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.764 -0.002 -4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.651 0.188 -6.183 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.349 1.194 -3.430 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.460 2.029 -4.967 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.646 0.907 -3.782 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.498 1.013 -5.525 1.00 0.00 H new ATOM 101 N CYS A 9 -2.265 -1.336 -2.420 1.00 0.00 N ATOM 102 CA CYS A 9 -1.828 -1.873 -1.135 1.00 0.00 C ATOM 103 C CYS A 9 -2.638 -3.112 -0.770 1.00 0.00 C ATOM 104 O CYS A 9 -2.119 -4.058 -0.178 1.00 0.00 O ATOM 105 CB CYS A 9 -1.972 -0.816 -0.036 1.00 0.00 C ATOM 106 SG CYS A 9 -0.393 -0.111 0.536 1.00 0.00 S ATOM 0 H CYS A 9 -2.788 -0.463 -2.356 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.778 -2.152 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.605 -0.009 -0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.487 -1.261 0.815 1.00 0.00 H new ATOM 111 N CYS A 10 -3.916 -3.095 -1.131 1.00 0.00 N ATOM 112 CA CYS A 10 -4.809 -4.210 -0.849 1.00 0.00 C ATOM 113 C CYS A 10 -4.439 -5.429 -1.689 1.00 0.00 C ATOM 114 O CYS A 10 -3.644 -5.334 -2.624 1.00 0.00 O ATOM 115 CB CYS A 10 -6.257 -3.802 -1.130 1.00 0.00 C ATOM 116 SG CYS A 10 -7.312 -3.691 0.352 1.00 0.00 S ATOM 0 H CYS A 10 -4.357 -2.317 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.706 -4.475 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.258 -2.836 -1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.697 -4.522 -1.820 1.00 0.00 H new ATOM 121 N ARG A 11 -5.026 -6.572 -1.350 1.00 0.00 N ATOM 122 CA ARG A 11 -4.766 -7.813 -2.072 1.00 0.00 C ATOM 123 C ARG A 11 -5.781 -8.882 -1.682 1.00 0.00 C ATOM 124 O ARG A 11 -6.611 -9.293 -2.493 1.00 0.00 O ATOM 125 CB ARG A 11 -3.345 -8.307 -1.785 1.00 0.00 C ATOM 126 CG ARG A 11 -2.362 -8.014 -2.907 1.00 0.00 C ATOM 127 CD ARG A 11 -2.171 -9.221 -3.811 1.00 0.00 C ATOM 128 NE ARG A 11 -1.387 -8.895 -5.000 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.089 -9.773 -5.955 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.507 -11.030 -5.864 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.372 -9.394 -7.004 1.00 0.00 N ATOM 0 H ARG A 11 -5.686 -6.665 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.862 -7.616 -3.140 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.986 -7.841 -0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.372 -9.382 -1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.722 -7.170 -3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.402 -7.720 -2.483 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.673 -10.015 -3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.145 -9.606 -4.113 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.048 -7.939 -5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.059 -11.327 -5.059 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.276 -11.699 -6.599 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.049 -8.430 -7.079 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.144 -10.067 -7.736 1.00 0.00 H new ATOM 145 N GLN A 12 -5.712 -9.320 -0.430 1.00 0.00 N ATOM 146 CA GLN A 12 -6.626 -10.334 0.083 1.00 0.00 C ATOM 147 C GLN A 12 -7.772 -9.690 0.855 1.00 0.00 C ATOM 148 O GLN A 12 -8.433 -10.340 1.665 1.00 0.00 O ATOM 149 CB GLN A 12 -5.876 -11.292 0.998 1.00 0.00 C ATOM 150 CG GLN A 12 -5.192 -12.433 0.263 1.00 0.00 C ATOM 151 CD GLN A 12 -4.931 -13.629 1.158 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.835 -14.126 1.830 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.689 -14.099 1.170 1.00 0.00 N ATOM 0 H GLN A 12 -5.030 -8.987 0.251 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.038 -10.882 -0.764 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.127 -10.733 1.559 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.574 -11.707 1.725 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.812 -12.742 -0.578 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.247 -12.080 -0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.971 -13.656 0.597 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.453 -14.903 1.752 1.00 0.00 H new ATOM 162 N CYS A 13 -7.985 -8.402 0.604 1.00 0.00 N ATOM 163 CA CYS A 13 -9.034 -7.631 1.270 1.00 0.00 C ATOM 164 C CYS A 13 -8.552 -7.143 2.631 1.00 0.00 C ATOM 165 O CYS A 13 -9.336 -7.001 3.569 1.00 0.00 O ATOM 166 CB CYS A 13 -10.319 -8.454 1.423 1.00 0.00 C ATOM 167 SG CYS A 13 -11.827 -7.583 0.884 1.00 0.00 S ATOM 0 H CYS A 13 -7.437 -7.862 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.261 -6.767 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.219 -9.375 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.432 -8.741 2.468 1.00 0.00 H new ATOM 172 N LYS A 14 -7.251 -6.885 2.724 1.00 0.00 N ATOM 173 CA LYS A 14 -6.644 -6.408 3.959 1.00 0.00 C ATOM 174 C LYS A 14 -5.379 -5.613 3.653 1.00 0.00 C ATOM 175 O LYS A 14 -4.390 -6.167 3.174 1.00 0.00 O ATOM 176 CB LYS A 14 -6.314 -7.583 4.881 1.00 0.00 C ATOM 177 CG LYS A 14 -6.304 -7.215 6.356 1.00 0.00 C ATOM 178 CD LYS A 14 -4.912 -6.822 6.822 1.00 0.00 C ATOM 179 CE LYS A 14 -4.089 -8.040 7.208 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.669 -8.755 8.378 1.00 0.00 N ATOM 0 H LYS A 14 -6.594 -7.000 1.952 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.357 -5.757 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.042 -8.377 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.338 -7.985 4.609 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.994 -6.390 6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.661 -8.059 6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.403 -6.274 6.029 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.990 -6.149 7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.029 -8.721 6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.070 -7.731 7.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.916 -9.270 8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.106 -8.067 9.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.390 -9.429 8.050 1.00 0.00 H new ATOM 194 N LEU A 15 -5.426 -4.309 3.921 1.00 0.00 N ATOM 195 CA LEU A 15 -4.289 -3.422 3.665 1.00 0.00 C ATOM 196 C LEU A 15 -2.958 -4.083 4.015 1.00 0.00 C ATOM 197 O LEU A 15 -2.708 -4.441 5.165 1.00 0.00 O ATOM 198 CB LEU A 15 -4.433 -2.094 4.429 1.00 0.00 C ATOM 199 CG LEU A 15 -5.107 -2.154 5.811 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.623 -2.139 5.678 1.00 0.00 C ATOM 201 CD2 LEU A 15 -4.646 -3.371 6.603 1.00 0.00 C ATOM 0 H LEU A 15 -6.241 -3.841 4.317 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.291 -3.213 2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.439 -1.666 4.555 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.000 -1.404 3.805 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.804 -1.264 6.363 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.076 -2.182 6.669 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.935 -1.223 5.176 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.946 -3.001 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.141 -3.382 7.574 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.900 -4.279 6.056 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.567 -3.324 6.747 1.00 0.00 H new ATOM 213 N LYS A 16 -2.106 -4.241 3.005 1.00 0.00 N ATOM 214 CA LYS A 16 -0.794 -4.856 3.194 1.00 0.00 C ATOM 215 C LYS A 16 -0.090 -4.281 4.423 1.00 0.00 C ATOM 216 O LYS A 16 -0.319 -3.130 4.796 1.00 0.00 O ATOM 217 CB LYS A 16 0.074 -4.647 1.951 1.00 0.00 C ATOM 218 CG LYS A 16 -0.053 -5.761 0.926 1.00 0.00 C ATOM 219 CD LYS A 16 0.754 -5.460 -0.327 1.00 0.00 C ATOM 220 CE LYS A 16 0.018 -5.896 -1.583 1.00 0.00 C ATOM 221 NZ LYS A 16 0.360 -5.042 -2.753 1.00 0.00 N ATOM 0 H LYS A 16 -2.301 -3.952 2.046 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.943 -5.924 3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.198 -3.701 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.117 -4.563 2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.288 -6.700 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.102 -5.895 0.661 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.962 -4.391 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.716 -5.970 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.265 -6.934 -1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.057 -5.856 -1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.487 -5.640 -3.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.409 -4.363 -2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.242 -4.525 -2.560 1.00 0.00 H new ATOM 235 N PRO A 17 0.776 -5.077 5.072 1.00 0.00 N ATOM 236 CA PRO A 17 1.511 -4.641 6.265 1.00 0.00 C ATOM 237 C PRO A 17 2.374 -3.414 5.997 1.00 0.00 C ATOM 238 O PRO A 17 2.955 -3.274 4.921 1.00 0.00 O ATOM 239 CB PRO A 17 2.391 -5.848 6.617 1.00 0.00 C ATOM 240 CG PRO A 17 2.424 -6.684 5.383 1.00 0.00 C ATOM 241 CD PRO A 17 1.108 -6.461 4.698 1.00 0.00 C ATOM 0 HA PRO A 17 0.835 -4.347 7.068 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.394 -5.533 6.906 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.977 -6.404 7.458 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.254 -6.395 4.738 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.563 -7.737 5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.189 -6.580 3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.350 -7.165 5.040 1.00 0.00 H new ATOM 249 N ALA A 18 2.455 -2.526 6.983 1.00 0.00 N ATOM 250 CA ALA A 18 3.250 -1.311 6.854 1.00 0.00 C ATOM 251 C ALA A 18 4.708 -1.639 6.549 1.00 0.00 C ATOM 252 O ALA A 18 5.142 -2.781 6.701 1.00 0.00 O ATOM 253 CB ALA A 18 3.149 -0.477 8.123 1.00 0.00 C ATOM 0 H ALA A 18 1.980 -2.626 7.880 1.00 0.00 H new ATOM 0 HA ALA A 18 2.853 -0.733 6.020 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.748 0.427 8.013 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.108 -0.204 8.297 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.519 -1.056 8.969 1.00 0.00 H new ATOM 259 N GLY A 19 5.459 -0.631 6.117 1.00 0.00 N ATOM 260 CA GLY A 19 6.859 -0.836 5.796 1.00 0.00 C ATOM 261 C GLY A 19 7.062 -1.883 4.718 1.00 0.00 C ATOM 262 O GLY A 19 8.135 -2.478 4.615 1.00 0.00 O ATOM 0 H GLY A 19 5.123 0.323 5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.295 0.108 5.468 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.394 -1.138 6.696 1.00 0.00 H new ATOM 266 N THR A 20 6.030 -2.108 3.911 1.00 0.00 N ATOM 267 CA THR A 20 6.098 -3.090 2.835 1.00 0.00 C ATOM 268 C THR A 20 5.762 -2.446 1.494 1.00 0.00 C ATOM 269 O THR A 20 4.692 -1.859 1.329 1.00 0.00 O ATOM 270 CB THR A 20 5.137 -4.247 3.112 1.00 0.00 C ATOM 271 OG1 THR A 20 5.433 -4.857 4.356 1.00 0.00 O ATOM 272 CG2 THR A 20 5.172 -5.326 2.052 1.00 0.00 C ATOM 0 H THR A 20 5.136 -1.623 3.982 1.00 0.00 H new ATOM 0 HA THR A 20 7.116 -3.476 2.790 1.00 0.00 H new ATOM 0 HB THR A 20 4.143 -3.800 3.116 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.247 -4.226 5.082 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.466 -6.115 2.312 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.898 -4.898 1.088 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.177 -5.744 1.991 1.00 0.00 H new ATOM 280 N THR A 21 6.679 -2.559 0.538 1.00 0.00 N ATOM 281 CA THR A 21 6.473 -1.987 -0.788 1.00 0.00 C ATOM 282 C THR A 21 5.174 -2.499 -1.401 1.00 0.00 C ATOM 283 O THR A 21 5.037 -3.688 -1.690 1.00 0.00 O ATOM 284 CB THR A 21 7.654 -2.315 -1.705 1.00 0.00 C ATOM 285 OG1 THR A 21 8.668 -3.004 -0.995 1.00 0.00 O ATOM 286 CG2 THR A 21 8.281 -1.085 -2.323 1.00 0.00 C ATOM 0 H THR A 21 7.570 -3.041 0.657 1.00 0.00 H new ATOM 0 HA THR A 21 6.403 -0.904 -0.682 1.00 0.00 H new ATOM 0 HB THR A 21 7.242 -2.937 -2.500 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.059 -2.408 -0.322 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.112 -1.382 -2.962 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.536 -0.557 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.647 -0.428 -1.534 1.00 0.00 H new ATOM 294 N CYS A 22 4.220 -1.594 -1.585 1.00 0.00 N ATOM 295 CA CYS A 22 2.926 -1.952 -2.151 1.00 0.00 C ATOM 296 C CYS A 22 2.892 -1.710 -3.655 1.00 0.00 C ATOM 297 O CYS A 22 2.334 -2.508 -4.409 1.00 0.00 O ATOM 298 CB CYS A 22 1.817 -1.144 -1.478 1.00 0.00 C ATOM 299 SG CYS A 22 1.963 0.658 -1.713 1.00 0.00 S ATOM 0 H CYS A 22 4.319 -0.606 -1.350 1.00 0.00 H new ATOM 0 HA CYS A 22 2.766 -3.015 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.854 -1.474 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.820 -1.362 -0.410 1.00 0.00 H new ATOM 304 N TRP A 23 3.477 -0.600 -4.085 1.00 0.00 N ATOM 305 CA TRP A 23 3.497 -0.251 -5.499 1.00 0.00 C ATOM 306 C TRP A 23 4.823 -0.622 -6.149 1.00 0.00 C ATOM 307 O TRP A 23 4.862 -1.389 -7.111 1.00 0.00 O ATOM 308 CB TRP A 23 3.231 1.246 -5.675 1.00 0.00 C ATOM 309 CG TRP A 23 2.356 1.563 -6.849 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.866 0.682 -7.770 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.868 2.853 -7.229 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.105 1.347 -8.699 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.090 2.680 -8.388 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.013 4.138 -6.702 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.460 3.742 -9.028 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.388 5.193 -7.338 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.619 4.989 -8.490 1.00 0.00 C ATOM 0 H TRP A 23 3.943 0.073 -3.476 1.00 0.00 H new ATOM 0 HA TRP A 23 2.710 -0.821 -5.993 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.764 1.633 -4.769 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.183 1.765 -5.790 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.050 -0.382 -7.768 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.628 0.918 -9.492 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.603 4.304 -5.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.133 3.587 -9.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.494 6.191 -6.940 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.141 5.834 -8.964 1.00 0.00 H new ATOM 328 N LYS A 24 5.903 -0.063 -5.621 1.00 0.00 N ATOM 329 CA LYS A 24 7.243 -0.319 -6.145 1.00 0.00 C ATOM 330 C LYS A 24 7.269 -0.217 -7.669 1.00 0.00 C ATOM 331 O LYS A 24 8.058 -0.889 -8.333 1.00 0.00 O ATOM 332 CB LYS A 24 7.738 -1.697 -5.698 1.00 0.00 C ATOM 333 CG LYS A 24 7.001 -2.857 -6.349 1.00 0.00 C ATOM 334 CD LYS A 24 7.718 -4.176 -6.110 1.00 0.00 C ATOM 335 CE LYS A 24 7.112 -4.935 -4.940 1.00 0.00 C ATOM 336 NZ LYS A 24 5.687 -5.288 -5.185 1.00 0.00 N ATOM 0 H LYS A 24 5.880 0.575 -4.825 1.00 0.00 H new ATOM 0 HA LYS A 24 7.911 0.443 -5.743 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.801 -1.782 -5.925 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.635 -1.776 -4.616 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.988 -2.915 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.913 -2.678 -7.421 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.664 -4.789 -7.010 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.774 -3.987 -5.915 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.686 -5.844 -4.761 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.186 -4.329 -4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.457 -6.170 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.075 -4.523 -4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.532 -5.418 -6.205 1.00 0.00 H new ATOM 350 N THR A 25 6.399 0.628 -8.215 1.00 0.00 N ATOM 351 CA THR A 25 6.319 0.819 -9.659 1.00 0.00 C ATOM 352 C THR A 25 7.624 1.390 -10.204 1.00 0.00 C ATOM 353 O THR A 25 8.251 2.243 -9.576 1.00 0.00 O ATOM 354 CB THR A 25 5.154 1.748 -10.009 1.00 0.00 C ATOM 355 OG1 THR A 25 3.998 1.400 -9.269 1.00 0.00 O ATOM 356 CG2 THR A 25 4.784 1.719 -11.475 1.00 0.00 C ATOM 0 H THR A 25 5.739 1.191 -7.679 1.00 0.00 H new ATOM 0 HA THR A 25 6.148 -0.153 -10.121 1.00 0.00 H new ATOM 0 HB THR A 25 5.499 2.751 -9.758 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.009 1.866 -8.407 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.952 2.400 -11.654 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.641 2.029 -12.073 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.492 0.707 -11.757 1.00 0.00 H new ATOM 364 N SER A 26 8.030 0.911 -11.377 1.00 0.00 N ATOM 365 CA SER A 26 9.262 1.372 -12.009 1.00 0.00 C ATOM 366 C SER A 26 9.268 2.891 -12.151 1.00 0.00 C ATOM 367 O SER A 26 10.323 3.525 -12.113 1.00 0.00 O ATOM 368 CB SER A 26 9.431 0.720 -13.382 1.00 0.00 C ATOM 369 OG SER A 26 10.791 0.710 -13.779 1.00 0.00 O ATOM 0 H SER A 26 7.523 0.203 -11.909 1.00 0.00 H new ATOM 0 HA SER A 26 10.097 1.082 -11.371 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.050 -0.301 -13.352 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.838 1.260 -14.120 1.00 0.00 H new ATOM 0 HG SER A 26 10.872 0.287 -14.659 1.00 0.00 H new ATOM 375 N VAL A 27 8.083 3.469 -12.314 1.00 0.00 N ATOM 376 CA VAL A 27 7.950 4.913 -12.459 1.00 0.00 C ATOM 377 C VAL A 27 7.771 5.588 -11.104 1.00 0.00 C ATOM 378 O VAL A 27 8.139 6.749 -10.924 1.00 0.00 O ATOM 379 CB VAL A 27 6.755 5.281 -13.362 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.449 4.795 -12.750 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.710 6.782 -13.606 1.00 0.00 C ATOM 0 H VAL A 27 7.200 2.959 -12.349 1.00 0.00 H new ATOM 0 HA VAL A 27 8.870 5.269 -12.922 1.00 0.00 H new ATOM 0 HB VAL A 27 6.886 4.783 -14.323 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.619 5.065 -13.403 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.482 3.712 -12.634 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.309 5.260 -11.774 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.860 7.021 -14.245 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.606 7.302 -12.654 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.632 7.099 -14.094 1.00 0.00 H new ATOM 391 N SER A 28 7.194 4.857 -10.156 1.00 0.00 N ATOM 392 CA SER A 28 6.958 5.392 -8.822 1.00 0.00 C ATOM 393 C SER A 28 6.852 4.273 -7.789 1.00 0.00 C ATOM 394 O SER A 28 5.861 3.545 -7.748 1.00 0.00 O ATOM 395 CB SER A 28 5.678 6.228 -8.819 1.00 0.00 C ATOM 396 OG SER A 28 5.744 7.259 -7.849 1.00 0.00 O ATOM 0 H SER A 28 6.882 3.895 -10.287 1.00 0.00 H new ATOM 0 HA SER A 28 7.806 6.022 -8.552 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.522 6.663 -9.806 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.821 5.586 -8.614 1.00 0.00 H new ATOM 0 HG SER A 28 5.657 6.871 -6.953 1.00 0.00 H new ATOM 402 N SER A 29 7.879 4.145 -6.954 1.00 0.00 N ATOM 403 CA SER A 29 7.898 3.116 -5.920 1.00 0.00 C ATOM 404 C SER A 29 7.484 3.693 -4.570 1.00 0.00 C ATOM 405 O SER A 29 8.096 4.639 -4.073 1.00 0.00 O ATOM 406 CB SER A 29 9.292 2.494 -5.816 1.00 0.00 C ATOM 407 OG SER A 29 10.302 3.482 -5.929 1.00 0.00 O ATOM 0 H SER A 29 8.707 4.740 -6.973 1.00 0.00 H new ATOM 0 HA SER A 29 7.182 2.343 -6.199 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.392 1.975 -4.863 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.420 1.748 -6.600 1.00 0.00 H new ATOM 0 HG SER A 29 10.058 4.262 -5.389 1.00 0.00 H new ATOM 413 N HIS A 30 6.438 3.119 -3.984 1.00 0.00 N ATOM 414 CA HIS A 30 5.933 3.575 -2.695 1.00 0.00 C ATOM 415 C HIS A 30 5.943 2.442 -1.673 1.00 0.00 C ATOM 416 O HIS A 30 6.498 1.372 -1.922 1.00 0.00 O ATOM 417 CB HIS A 30 4.513 4.122 -2.850 1.00 0.00 C ATOM 418 CG HIS A 30 4.376 5.124 -3.953 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.703 6.319 -3.806 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.828 5.105 -5.229 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.747 6.989 -4.944 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.424 6.275 -5.821 1.00 0.00 N ATOM 0 H HIS A 30 5.923 2.335 -4.383 1.00 0.00 H new ATOM 0 HA HIS A 30 6.588 4.369 -2.336 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.831 3.292 -3.037 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.205 4.583 -1.911 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.243 6.636 -2.952 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.400 4.316 -5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.304 7.957 -5.125 1.00 0.00 H new ATOM 431 N TYR A 31 5.323 2.686 -0.523 1.00 0.00 N ATOM 432 CA TYR A 31 5.255 1.689 0.539 1.00 0.00 C ATOM 433 C TYR A 31 3.901 1.737 1.238 1.00 0.00 C ATOM 434 O TYR A 31 3.211 2.757 1.207 1.00 0.00 O ATOM 435 CB TYR A 31 6.376 1.919 1.555 1.00 0.00 C ATOM 436 CG TYR A 31 7.638 1.144 1.251 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.622 1.677 0.428 1.00 0.00 C ATOM 438 CD2 TYR A 31 7.846 -0.120 1.789 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.777 0.971 0.148 1.00 0.00 C ATOM 440 CE2 TYR A 31 8.999 -0.831 1.515 1.00 0.00 C ATOM 441 CZ TYR A 31 9.961 -0.281 0.694 1.00 0.00 C ATOM 442 OH TYR A 31 11.110 -0.987 0.419 1.00 0.00 O ATOM 0 H TYR A 31 4.860 3.568 -0.303 1.00 0.00 H new ATOM 0 HA TYR A 31 5.379 0.703 0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.612 2.983 1.588 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.019 1.641 2.547 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.482 2.659 0.000 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.094 -0.554 2.432 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.532 1.398 -0.496 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.146 -1.812 1.942 1.00 0.00 H new ATOM 0 HH TYR A 31 11.083 -1.850 0.883 1.00 0.00 H new ATOM 452 N CYS A 32 3.525 0.631 1.871 1.00 0.00 N ATOM 453 CA CYS A 32 2.253 0.552 2.578 1.00 0.00 C ATOM 454 C CYS A 32 2.402 1.040 4.015 1.00 0.00 C ATOM 455 O CYS A 32 3.458 0.882 4.628 1.00 0.00 O ATOM 456 CB CYS A 32 1.725 -0.884 2.566 1.00 0.00 C ATOM 457 SG CYS A 32 -0.077 -1.012 2.327 1.00 0.00 S ATOM 0 H CYS A 32 4.083 -0.222 1.909 1.00 0.00 H new ATOM 0 HA CYS A 32 1.539 1.196 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.226 -1.437 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.991 -1.365 3.507 1.00 0.00 H new ATOM 462 N THR A 33 1.338 1.630 4.547 1.00 0.00 N ATOM 463 CA THR A 33 1.352 2.137 5.914 1.00 0.00 C ATOM 464 C THR A 33 0.582 1.207 6.849 1.00 0.00 C ATOM 465 O THR A 33 0.229 1.590 7.964 1.00 0.00 O ATOM 466 CB THR A 33 0.749 3.542 5.964 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.620 3.514 5.601 1.00 0.00 O ATOM 468 CG2 THR A 33 1.447 4.525 5.049 1.00 0.00 C ATOM 0 H THR A 33 0.456 1.769 4.054 1.00 0.00 H new ATOM 0 HA THR A 33 2.389 2.181 6.248 1.00 0.00 H new ATOM 0 HB THR A 33 0.877 3.875 6.994 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.988 4.422 5.641 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.970 5.502 5.133 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.495 4.607 5.335 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.379 4.175 4.019 1.00 0.00 H new ATOM 476 N GLY A 34 0.326 -0.017 6.388 1.00 0.00 N ATOM 477 CA GLY A 34 -0.400 -0.982 7.198 1.00 0.00 C ATOM 478 C GLY A 34 -1.646 -0.398 7.839 1.00 0.00 C ATOM 479 O GLY A 34 -2.012 -0.773 8.953 1.00 0.00 O ATOM 0 H GLY A 34 0.608 -0.357 5.469 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.682 -1.832 6.576 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.259 -1.363 7.978 1.00 0.00 H new ATOM 483 N ARG A 35 -2.297 0.525 7.137 1.00 0.00 N ATOM 484 CA ARG A 35 -3.507 1.161 7.649 1.00 0.00 C ATOM 485 C ARG A 35 -4.600 1.199 6.587 1.00 0.00 C ATOM 486 O ARG A 35 -5.755 0.869 6.857 1.00 0.00 O ATOM 487 CB ARG A 35 -3.197 2.579 8.130 1.00 0.00 C ATOM 488 CG ARG A 35 -3.988 2.991 9.361 1.00 0.00 C ATOM 489 CD ARG A 35 -4.336 4.470 9.330 1.00 0.00 C ATOM 490 NE ARG A 35 -5.589 4.752 10.027 1.00 0.00 N ATOM 491 CZ ARG A 35 -6.793 4.514 9.513 1.00 0.00 C ATOM 492 NH1 ARG A 35 -6.912 3.989 8.300 1.00 0.00 N ATOM 493 NH2 ARG A 35 -7.881 4.800 10.215 1.00 0.00 N ATOM 0 H ARG A 35 -2.008 0.849 6.214 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.868 0.568 8.490 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.132 2.654 8.351 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.405 3.281 7.323 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.903 2.402 9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.408 2.771 10.258 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.529 5.042 9.789 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.414 4.803 8.295 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.538 5.155 10.963 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.078 3.766 7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.837 3.809 7.911 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.795 5.202 11.148 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.804 4.618 9.822 1.00 0.00 H new ATOM 507 N SER A 36 -4.226 1.603 5.381 1.00 0.00 N ATOM 508 CA SER A 36 -5.172 1.687 4.273 1.00 0.00 C ATOM 509 C SER A 36 -4.647 0.936 3.055 1.00 0.00 C ATOM 510 O SER A 36 -3.504 0.479 3.040 1.00 0.00 O ATOM 511 CB SER A 36 -5.437 3.149 3.911 1.00 0.00 C ATOM 512 OG SER A 36 -6.678 3.292 3.242 1.00 0.00 O ATOM 0 H SER A 36 -3.273 1.878 5.143 1.00 0.00 H new ATOM 0 HA SER A 36 -6.107 1.224 4.589 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.436 3.757 4.816 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.633 3.521 3.276 1.00 0.00 H new ATOM 0 HG SER A 36 -6.635 4.059 2.633 1.00 0.00 H new ATOM 518 N CYS A 37 -5.488 0.812 2.033 1.00 0.00 N ATOM 519 CA CYS A 37 -5.103 0.117 0.811 1.00 0.00 C ATOM 520 C CYS A 37 -4.801 1.105 -0.312 1.00 0.00 C ATOM 521 O CYS A 37 -4.778 0.737 -1.486 1.00 0.00 O ATOM 522 CB CYS A 37 -6.208 -0.847 0.382 1.00 0.00 C ATOM 523 SG CYS A 37 -6.420 -2.272 1.499 1.00 0.00 S ATOM 0 H CYS A 37 -6.438 1.183 2.027 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.195 -0.450 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.150 -0.301 0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.988 -1.213 -0.621 1.00 0.00 H new ATOM 528 N GLU A 38 -4.566 2.362 0.056 1.00 0.00 N ATOM 529 CA GLU A 38 -4.260 3.401 -0.920 1.00 0.00 C ATOM 530 C GLU A 38 -2.823 3.887 -0.760 1.00 0.00 C ATOM 531 O GLU A 38 -2.529 4.709 0.108 1.00 0.00 O ATOM 532 CB GLU A 38 -5.229 4.576 -0.767 1.00 0.00 C ATOM 533 CG GLU A 38 -6.684 4.153 -0.647 1.00 0.00 C ATOM 534 CD GLU A 38 -7.549 5.219 -0.005 1.00 0.00 C ATOM 535 OE1 GLU A 38 -8.286 5.908 -0.741 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.490 5.365 1.234 1.00 0.00 O ATOM 0 H GLU A 38 -4.582 2.684 1.024 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.373 2.975 -1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.953 5.151 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.122 5.239 -1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.074 3.922 -1.638 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.745 3.237 -0.059 1.00 0.00 H new ATOM 543 N CYS A 39 -1.931 3.370 -1.599 1.00 0.00 N ATOM 544 CA CYS A 39 -0.523 3.749 -1.549 1.00 0.00 C ATOM 545 C CYS A 39 -0.355 5.257 -1.730 1.00 0.00 C ATOM 546 O CYS A 39 -1.010 5.863 -2.578 1.00 0.00 O ATOM 547 CB CYS A 39 0.266 3.004 -2.628 1.00 0.00 C ATOM 548 SG CYS A 39 0.169 1.189 -2.501 1.00 0.00 S ATOM 0 H CYS A 39 -2.158 2.687 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.135 3.474 -0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.102 3.309 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.312 3.306 -2.572 1.00 0.00 H new ATOM 553 N PRO A 40 0.530 5.885 -0.935 1.00 0.00 N ATOM 554 CA PRO A 40 0.777 7.329 -1.020 1.00 0.00 C ATOM 555 C PRO A 40 1.124 7.771 -2.437 1.00 0.00 C ATOM 556 O PRO A 40 1.212 6.951 -3.350 1.00 0.00 O ATOM 557 CB PRO A 40 1.971 7.545 -0.086 1.00 0.00 C ATOM 558 CG PRO A 40 1.913 6.408 0.875 1.00 0.00 C ATOM 559 CD PRO A 40 1.359 5.243 0.103 1.00 0.00 C ATOM 0 HA PRO A 40 -0.104 7.909 -0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.910 7.548 -0.639 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.902 8.503 0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.903 6.180 1.270 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.278 6.649 1.727 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.152 4.637 -0.334 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.768 4.584 0.739 1.00 0.00 H new ATOM 567 N SER A 41 1.320 9.073 -2.613 1.00 0.00 N ATOM 568 CA SER A 41 1.658 9.625 -3.921 1.00 0.00 C ATOM 569 C SER A 41 3.088 10.157 -3.933 1.00 0.00 C ATOM 570 O SER A 41 3.373 11.184 -4.549 1.00 0.00 O ATOM 571 CB SER A 41 0.682 10.741 -4.295 1.00 0.00 C ATOM 572 OG SER A 41 -0.530 10.210 -4.803 1.00 0.00 O ATOM 0 H SER A 41 1.251 9.766 -1.868 1.00 0.00 H new ATOM 0 HA SER A 41 1.581 8.825 -4.657 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.474 11.356 -3.419 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.138 11.392 -5.041 1.00 0.00 H new ATOM 0 HG SER A 41 -1.138 10.944 -5.033 1.00 0.00 H new ATOM 578 N TYR A 42 3.982 9.451 -3.249 1.00 0.00 N ATOM 579 CA TYR A 42 5.383 9.852 -3.182 1.00 0.00 C ATOM 580 C TYR A 42 6.260 8.690 -2.721 1.00 0.00 C ATOM 581 O TYR A 42 5.816 7.831 -1.960 1.00 0.00 O ATOM 582 CB TYR A 42 5.550 11.041 -2.234 1.00 0.00 C ATOM 583 CG TYR A 42 5.200 10.725 -0.797 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.177 10.315 0.102 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.893 10.835 -0.339 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.862 10.025 1.416 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.570 10.547 0.973 1.00 0.00 C ATOM 588 CZ TYR A 42 4.558 10.143 1.846 1.00 0.00 C ATOM 589 OH TYR A 42 4.240 9.855 3.154 1.00 0.00 O ATOM 0 H TYR A 42 3.762 8.599 -2.733 1.00 0.00 H new ATOM 0 HA TYR A 42 5.699 10.147 -4.182 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.582 11.389 -2.280 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.922 11.862 -2.580 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.200 10.221 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.117 11.151 -1.020 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.633 9.708 2.102 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.549 10.638 1.313 1.00 0.00 H new ATOM 0 HH TYR A 42 3.279 9.990 3.294 1.00 0.00 H new ATOM 599 N PRO A 43 7.523 8.650 -3.178 1.00 0.00 N ATOM 600 CA PRO A 43 8.463 7.587 -2.808 1.00 0.00 C ATOM 601 C PRO A 43 8.901 7.682 -1.350 1.00 0.00 C ATOM 602 O PRO A 43 8.813 8.744 -0.733 1.00 0.00 O ATOM 603 CB PRO A 43 9.653 7.824 -3.740 1.00 0.00 C ATOM 604 CG PRO A 43 9.594 9.276 -4.065 1.00 0.00 C ATOM 605 CD PRO A 43 8.134 9.637 -4.089 1.00 0.00 C ATOM 0 HA PRO A 43 8.018 6.597 -2.907 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.594 7.565 -3.255 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.579 7.213 -4.640 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.129 9.865 -3.320 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.062 9.480 -5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.967 10.658 -3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.719 9.567 -5.094 1.00 0.00 H new ATOM 613 N GLY A 44 9.372 6.566 -0.805 1.00 0.00 N ATOM 614 CA GLY A 44 9.817 6.545 0.576 1.00 0.00 C ATOM 615 C GLY A 44 8.661 6.530 1.557 1.00 0.00 C ATOM 616 O GLY A 44 7.550 6.943 1.225 1.00 0.00 O ATOM 0 H GLY A 44 9.454 5.675 -1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.441 5.666 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.440 7.418 0.767 1.00 0.00 H new ATOM 620 N ASN A 45 8.923 6.052 2.769 1.00 0.00 N ATOM 621 CA ASN A 45 7.896 5.985 3.802 1.00 0.00 C ATOM 622 C ASN A 45 7.605 7.369 4.372 1.00 0.00 C ATOM 623 O ASN A 45 6.478 7.664 4.769 1.00 0.00 O ATOM 624 CB ASN A 45 8.333 5.041 4.924 1.00 0.00 C ATOM 625 CG ASN A 45 7.156 4.382 5.617 1.00 0.00 C ATOM 626 OD1 ASN A 45 6.606 3.396 5.128 1.00 0.00 O ATOM 627 ND2 ASN A 45 6.763 4.927 6.763 1.00 0.00 N ATOM 0 H ASN A 45 9.837 5.706 3.060 1.00 0.00 H new ATOM 0 HA ASN A 45 6.983 5.601 3.347 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.987 4.271 4.514 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.917 5.598 5.657 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.976 4.528 7.274 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.248 5.745 7.132 1.00 0.00 H new ATOM 634 N GLY A 46 8.629 8.216 4.408 1.00 0.00 N ATOM 635 CA GLY A 46 8.463 9.559 4.931 1.00 0.00 C ATOM 636 C GLY A 46 9.185 10.600 4.097 1.00 0.00 C ATOM 637 O GLY A 46 8.883 10.707 2.890 1.00 0.00 O ATOM 638 OXT GLY A 46 10.052 11.307 4.652 1.00 0.00 O ATOM 0 H GLY A 46 9.571 7.996 4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.401 9.802 4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.836 9.596 5.955 1.00 0.00 H new TER 642 GLY A 46