USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 Single : A 1 ALA N :NH3+ -143:sc= -0.253 (180deg=-1.9!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.44) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0763 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 91:sc= 0.665 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00074 X(o=-0.00074,f=-0.24) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -23.861 30.200 11.956 1.00 0.00 N ATOM 2 CA ALA A 1 -24.710 30.026 10.752 1.00 0.00 C ATOM 3 C ALA A 1 -23.892 29.895 9.467 1.00 0.00 C ATOM 4 O ALA A 1 -24.020 28.855 8.826 1.00 0.00 O ATOM 5 CB ALA A 1 -25.795 31.111 10.620 1.00 0.00 C ATOM 0 H1 ALA A 1 -24.285 29.690 12.757 1.00 0.00 H new ATOM 0 H2 ALA A 1 -22.911 29.821 11.768 1.00 0.00 H new ATOM 0 H3 ALA A 1 -23.791 31.211 12.188 1.00 0.00 H new ATOM 0 HA ALA A 1 -25.228 29.079 10.899 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -26.383 30.930 9.720 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -26.448 31.081 11.493 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -25.323 32.091 10.553 1.00 0.00 H new ATOM 13 N PRO A 2 -23.044 30.871 9.083 1.00 0.00 N ATOM 14 CA PRO A 2 -22.108 30.701 7.981 1.00 0.00 C ATOM 15 C PRO A 2 -20.980 29.776 8.452 1.00 0.00 C ATOM 16 O PRO A 2 -19.880 30.228 8.776 1.00 0.00 O ATOM 17 CB PRO A 2 -21.647 32.115 7.606 1.00 0.00 C ATOM 18 CG PRO A 2 -21.771 32.913 8.903 1.00 0.00 C ATOM 19 CD PRO A 2 -22.758 32.126 9.772 1.00 0.00 C ATOM 0 HA PRO A 2 -22.533 30.230 7.095 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.621 32.114 7.237 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -22.269 32.539 6.818 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -20.805 33.012 9.397 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.135 33.922 8.710 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -22.333 31.934 10.757 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -23.674 32.697 9.925 1.00 0.00 H new ATOM 27 N LEU A 3 -21.288 28.472 8.549 1.00 0.00 N ATOM 28 CA LEU A 3 -20.283 27.430 8.769 1.00 0.00 C ATOM 29 C LEU A 3 -19.151 27.604 7.758 1.00 0.00 C ATOM 30 O LEU A 3 -19.365 28.110 6.654 1.00 0.00 O ATOM 31 CB LEU A 3 -20.919 26.025 8.662 1.00 0.00 C ATOM 32 CG LEU A 3 -21.626 25.588 9.965 1.00 0.00 C ATOM 33 CD1 LEU A 3 -23.144 25.459 9.793 1.00 0.00 C ATOM 34 CD2 LEU A 3 -21.065 24.254 10.469 1.00 0.00 C ATOM 0 H LEU A 3 -22.241 28.115 8.477 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.876 27.525 9.775 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -21.639 26.018 7.843 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -20.145 25.299 8.412 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.432 26.372 10.696 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -23.592 25.150 10.737 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -23.559 26.421 9.492 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -23.361 24.714 9.027 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.578 23.967 11.387 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -21.219 23.485 9.712 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.998 24.360 10.667 1.00 0.00 H new ATOM 46 N GLU A 4 -17.954 27.187 8.168 1.00 0.00 N ATOM 47 CA GLU A 4 -16.738 27.307 7.365 1.00 0.00 C ATOM 48 C GLU A 4 -16.964 26.855 5.912 1.00 0.00 C ATOM 49 O GLU A 4 -17.779 25.960 5.665 1.00 0.00 O ATOM 50 CB GLU A 4 -15.601 26.518 8.025 1.00 0.00 C ATOM 51 CG GLU A 4 -15.857 25.008 8.144 1.00 0.00 C ATOM 52 CD GLU A 4 -14.607 24.313 8.699 1.00 0.00 C ATOM 53 OE1 GLU A 4 -14.359 24.486 9.909 1.00 0.00 O ATOM 54 OE2 GLU A 4 -13.903 23.675 7.886 1.00 0.00 O ATOM 0 H GLU A 4 -17.800 26.751 9.077 1.00 0.00 H new ATOM 0 HA GLU A 4 -16.458 28.360 7.323 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.687 26.674 7.452 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -15.426 26.923 9.022 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -16.708 24.824 8.800 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.111 24.595 7.168 1.00 0.00 H new ATOM 61 N PRO A 5 -16.219 27.397 4.933 1.00 0.00 N ATOM 62 CA PRO A 5 -16.381 27.000 3.537 1.00 0.00 C ATOM 63 C PRO A 5 -15.909 25.565 3.256 1.00 0.00 C ATOM 64 O PRO A 5 -15.928 25.133 2.107 1.00 0.00 O ATOM 65 CB PRO A 5 -15.619 28.054 2.723 1.00 0.00 C ATOM 66 CG PRO A 5 -14.630 28.699 3.696 1.00 0.00 C ATOM 67 CD PRO A 5 -15.147 28.367 5.094 1.00 0.00 C ATOM 0 HA PRO A 5 -17.434 26.971 3.258 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -15.098 27.597 1.882 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -16.301 28.797 2.309 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.624 28.307 3.548 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.578 29.777 3.544 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.348 27.959 5.714 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.511 29.265 5.593 1.00 0.00 H new ATOM 75 N VAL A 6 -15.454 24.841 4.292 1.00 0.00 N ATOM 76 CA VAL A 6 -14.893 23.478 4.264 1.00 0.00 C ATOM 77 C VAL A 6 -13.654 23.397 3.345 1.00 0.00 C ATOM 78 O VAL A 6 -13.146 22.328 3.021 1.00 0.00 O ATOM 79 CB VAL A 6 -16.022 22.454 3.978 1.00 0.00 C ATOM 80 CG1 VAL A 6 -15.564 20.991 4.057 1.00 0.00 C ATOM 81 CG2 VAL A 6 -17.178 22.601 4.987 1.00 0.00 C ATOM 0 H VAL A 6 -15.469 25.219 5.239 1.00 0.00 H new ATOM 0 HA VAL A 6 -14.498 23.205 5.243 1.00 0.00 H new ATOM 0 HB VAL A 6 -16.338 22.680 2.960 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -16.407 20.334 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -14.776 20.817 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -15.183 20.782 5.057 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -17.954 21.870 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -16.804 22.432 5.997 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -17.595 23.606 4.918 1.00 0.00 H new ATOM 91 N TYR A 7 -13.133 24.565 2.946 1.00 0.00 N ATOM 92 CA TYR A 7 -12.111 24.777 1.940 1.00 0.00 C ATOM 93 C TYR A 7 -11.327 26.058 2.280 1.00 0.00 C ATOM 94 O TYR A 7 -11.686 27.135 1.797 1.00 0.00 O ATOM 95 CB TYR A 7 -12.756 24.848 0.550 1.00 0.00 C ATOM 96 CG TYR A 7 -13.124 23.489 -0.027 1.00 0.00 C ATOM 97 CD1 TYR A 7 -12.099 22.545 -0.259 1.00 0.00 C ATOM 98 CD2 TYR A 7 -14.460 23.161 -0.303 1.00 0.00 C ATOM 99 CE1 TYR A 7 -12.420 21.262 -0.740 1.00 0.00 C ATOM 100 CE2 TYR A 7 -14.781 21.887 -0.810 1.00 0.00 C ATOM 101 CZ TYR A 7 -13.768 20.929 -1.011 1.00 0.00 C ATOM 102 OH TYR A 7 -14.093 19.675 -1.432 1.00 0.00 O ATOM 0 H TYR A 7 -13.446 25.445 3.355 1.00 0.00 H new ATOM 0 HA TYR A 7 -11.409 23.943 1.930 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -13.654 25.463 0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -12.070 25.349 -0.133 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.069 22.808 -0.067 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -15.242 23.885 -0.127 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.639 20.533 -0.902 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -15.807 21.644 -1.045 1.00 0.00 H new ATOM 0 HH TYR A 7 -15.061 19.617 -1.570 1.00 0.00 H new ATOM 112 N PRO A 8 -10.264 25.969 3.098 1.00 0.00 N ATOM 113 CA PRO A 8 -9.399 27.109 3.392 1.00 0.00 C ATOM 114 C PRO A 8 -8.548 27.567 2.188 1.00 0.00 C ATOM 115 O PRO A 8 -7.941 28.632 2.245 1.00 0.00 O ATOM 116 CB PRO A 8 -8.559 26.678 4.587 1.00 0.00 C ATOM 117 CG PRO A 8 -8.619 25.148 4.628 1.00 0.00 C ATOM 118 CD PRO A 8 -9.795 24.755 3.748 1.00 0.00 C ATOM 0 HA PRO A 8 -9.990 27.996 3.619 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.530 27.024 4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.948 27.107 5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.691 24.710 4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.757 24.789 5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.492 24.014 3.008 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.589 24.305 4.344 1.00 0.00 H new ATOM 126 N GLY A 9 -8.572 26.801 1.086 1.00 0.00 N ATOM 127 CA GLY A 9 -7.842 27.050 -0.152 1.00 0.00 C ATOM 128 C GLY A 9 -7.110 25.787 -0.603 1.00 0.00 C ATOM 129 O GLY A 9 -6.216 25.335 0.085 1.00 0.00 O ATOM 0 H GLY A 9 -9.132 25.950 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.533 27.375 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.127 27.859 -0.003 1.00 0.00 H new ATOM 133 N ASP A 10 -7.518 25.247 -1.761 1.00 0.00 N ATOM 134 CA ASP A 10 -7.059 23.964 -2.310 1.00 0.00 C ATOM 135 C ASP A 10 -7.407 22.761 -1.401 1.00 0.00 C ATOM 136 O ASP A 10 -7.994 22.915 -0.327 1.00 0.00 O ATOM 137 CB ASP A 10 -5.571 24.079 -2.681 1.00 0.00 C ATOM 138 CG ASP A 10 -5.060 22.970 -3.600 1.00 0.00 C ATOM 139 OD1 ASP A 10 -5.895 22.405 -4.320 1.00 0.00 O ATOM 140 OD2 ASP A 10 -3.841 22.700 -3.564 1.00 0.00 O ATOM 0 H ASP A 10 -8.201 25.709 -2.362 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.607 23.747 -3.227 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.404 25.041 -3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.980 24.076 -1.765 1.00 0.00 H new ATOM 145 N ASN A 11 -7.104 21.543 -1.864 1.00 0.00 N ATOM 146 CA ASN A 11 -7.187 20.318 -1.068 1.00 0.00 C ATOM 147 C ASN A 11 -6.236 19.266 -1.640 1.00 0.00 C ATOM 148 O ASN A 11 -6.638 18.268 -2.223 1.00 0.00 O ATOM 149 CB ASN A 11 -8.648 19.819 -1.009 1.00 0.00 C ATOM 150 CG ASN A 11 -8.776 18.508 -0.237 1.00 0.00 C ATOM 151 OD1 ASN A 11 -8.056 18.235 0.712 1.00 0.00 O ATOM 152 ND2 ASN A 11 -9.700 17.656 -0.635 1.00 0.00 N ATOM 0 H ASN A 11 -6.789 21.380 -2.820 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.876 20.520 -0.043 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.272 20.579 -0.538 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.025 19.681 -2.022 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.816 16.766 -0.150 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.299 17.887 -1.427 1.00 0.00 H new ATOM 159 N ALA A 12 -4.929 19.507 -1.478 1.00 0.00 N ATOM 160 CA ALA A 12 -3.889 18.578 -1.895 1.00 0.00 C ATOM 161 C ALA A 12 -2.617 18.800 -1.068 1.00 0.00 C ATOM 162 O ALA A 12 -2.467 19.819 -0.403 1.00 0.00 O ATOM 163 CB ALA A 12 -3.625 18.768 -3.395 1.00 0.00 C ATOM 0 H ALA A 12 -4.568 20.360 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.214 17.552 -1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.847 18.076 -3.718 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.540 18.571 -3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.300 19.792 -3.580 1.00 0.00 H new ATOM 169 N THR A 13 -1.707 17.830 -1.107 1.00 0.00 N ATOM 170 CA THR A 13 -0.458 17.866 -0.339 1.00 0.00 C ATOM 171 C THR A 13 0.446 16.701 -0.754 1.00 0.00 C ATOM 172 O THR A 13 -0.064 15.588 -0.962 1.00 0.00 O ATOM 173 CB THR A 13 -0.719 17.870 1.189 1.00 0.00 C ATOM 174 OG1 THR A 13 0.436 17.502 1.904 1.00 0.00 O ATOM 175 CG2 THR A 13 -1.804 16.917 1.696 1.00 0.00 C ATOM 0 H THR A 13 -1.813 16.990 -1.675 1.00 0.00 H new ATOM 0 HA THR A 13 0.055 18.800 -0.567 1.00 0.00 H new ATOM 0 HB THR A 13 -1.043 18.897 1.359 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.244 17.514 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.894 17.011 2.778 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.756 17.169 1.230 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.536 15.892 1.442 1.00 0.00 H new ATOM 183 N PRO A 14 1.776 16.910 -0.826 1.00 0.00 N ATOM 184 CA PRO A 14 2.729 15.841 -1.124 1.00 0.00 C ATOM 185 C PRO A 14 2.743 14.755 -0.039 1.00 0.00 C ATOM 186 O PRO A 14 3.276 13.672 -0.269 1.00 0.00 O ATOM 187 CB PRO A 14 4.086 16.523 -1.313 1.00 0.00 C ATOM 188 CG PRO A 14 3.974 17.872 -0.604 1.00 0.00 C ATOM 189 CD PRO A 14 2.478 18.134 -0.450 1.00 0.00 C ATOM 0 HA PRO A 14 2.448 15.302 -2.029 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.889 15.922 -0.886 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.314 16.654 -2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.469 17.847 0.367 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.452 18.661 -1.185 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.241 18.411 0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.167 18.964 -1.084 1.00 0.00 H new ATOM 197 N GLU A 15 2.086 14.998 1.103 1.00 0.00 N ATOM 198 CA GLU A 15 1.968 14.047 2.199 1.00 0.00 C ATOM 199 C GLU A 15 0.660 13.255 2.192 1.00 0.00 C ATOM 200 O GLU A 15 0.580 12.272 2.916 1.00 0.00 O ATOM 201 CB GLU A 15 2.172 14.783 3.540 1.00 0.00 C ATOM 202 CG GLU A 15 3.179 14.069 4.457 1.00 0.00 C ATOM 203 CD GLU A 15 4.068 15.088 5.174 1.00 0.00 C ATOM 204 OE1 GLU A 15 5.049 15.515 4.529 1.00 0.00 O ATOM 205 OE2 GLU A 15 3.734 15.429 6.329 1.00 0.00 O ATOM 0 H GLU A 15 1.614 15.883 1.287 1.00 0.00 H new ATOM 0 HA GLU A 15 2.751 13.301 2.063 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.519 15.797 3.345 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.214 14.867 4.054 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.646 13.463 5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.796 13.389 3.870 1.00 0.00 H new ATOM 212 N GLN A 16 -0.323 13.600 1.355 1.00 0.00 N ATOM 213 CA GLN A 16 -1.567 12.827 1.173 1.00 0.00 C ATOM 214 C GLN A 16 -1.538 12.056 -0.154 1.00 0.00 C ATOM 215 O GLN A 16 -2.019 10.931 -0.228 1.00 0.00 O ATOM 216 CB GLN A 16 -2.780 13.769 1.257 1.00 0.00 C ATOM 217 CG GLN A 16 -4.168 13.111 1.140 1.00 0.00 C ATOM 218 CD GLN A 16 -4.540 12.245 2.348 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.007 11.165 2.577 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.477 12.692 3.163 1.00 0.00 N ATOM 0 H GLN A 16 -0.281 14.437 0.773 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.652 12.090 1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.734 14.302 2.207 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.688 14.515 0.468 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.921 13.890 1.016 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.195 12.496 0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.926 13.589 2.980 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.752 12.140 3.975 1.00 0.00 H new ATOM 229 N MET A 17 -0.891 12.617 -1.182 1.00 0.00 N ATOM 230 CA MET A 17 -0.735 11.992 -2.493 1.00 0.00 C ATOM 231 C MET A 17 0.129 10.736 -2.413 1.00 0.00 C ATOM 232 O MET A 17 -0.242 9.690 -2.944 1.00 0.00 O ATOM 233 CB MET A 17 -0.146 13.029 -3.466 1.00 0.00 C ATOM 234 CG MET A 17 -1.189 13.477 -4.489 1.00 0.00 C ATOM 235 SD MET A 17 -1.193 12.447 -5.981 1.00 0.00 S ATOM 236 CE MET A 17 -2.656 13.101 -6.801 1.00 0.00 C ATOM 0 H MET A 17 -0.454 13.537 -1.121 1.00 0.00 H new ATOM 0 HA MET A 17 -1.709 11.669 -2.861 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.215 13.893 -2.907 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.714 12.601 -3.982 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.177 13.449 -4.030 1.00 0.00 H new ATOM 0 HG3 MET A 17 -0.997 14.513 -4.768 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.810 12.576 -7.744 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.526 12.959 -6.160 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.519 14.165 -6.996 1.00 0.00 H new ATOM 245 N ALA A 18 1.247 10.804 -1.666 1.00 0.00 N ATOM 246 CA ALA A 18 2.085 9.634 -1.443 1.00 0.00 C ATOM 247 C ALA A 18 1.350 8.546 -0.643 1.00 0.00 C ATOM 248 O ALA A 18 1.660 7.358 -0.788 1.00 0.00 O ATOM 249 CB ALA A 18 3.388 10.069 -0.757 1.00 0.00 C ATOM 0 H ALA A 18 1.581 11.655 -1.214 1.00 0.00 H new ATOM 0 HA ALA A 18 2.327 9.185 -2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.019 9.196 -0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.915 10.780 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.157 10.540 0.198 1.00 0.00 H new ATOM 255 N ARG A 19 0.366 8.951 0.179 1.00 0.00 N ATOM 256 CA ARG A 19 -0.470 8.039 0.969 1.00 0.00 C ATOM 257 C ARG A 19 -1.551 7.371 0.134 1.00 0.00 C ATOM 258 O ARG A 19 -1.673 6.156 0.207 1.00 0.00 O ATOM 259 CB ARG A 19 -1.115 8.735 2.182 1.00 0.00 C ATOM 260 CG ARG A 19 -1.100 7.790 3.399 1.00 0.00 C ATOM 261 CD ARG A 19 0.306 7.548 3.991 1.00 0.00 C ATOM 262 NE ARG A 19 0.753 8.673 4.833 1.00 0.00 N ATOM 263 CZ ARG A 19 1.378 9.773 4.441 1.00 0.00 C ATOM 264 NH1 ARG A 19 1.808 9.930 3.214 1.00 0.00 N ATOM 265 NH2 ARG A 19 1.563 10.768 5.279 1.00 0.00 N ATOM 0 H ARG A 19 0.129 9.934 0.313 1.00 0.00 H new ATOM 0 HA ARG A 19 0.210 7.269 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.574 9.652 2.416 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.140 9.021 1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.743 8.204 4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.530 6.832 3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.297 6.633 4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.019 7.396 3.181 1.00 0.00 H new ATOM 0 HE ARG A 19 0.559 8.595 5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.665 9.191 2.525 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.286 10.791 2.947 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.224 10.696 6.239 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.045 11.612 4.970 1.00 0.00 H new ATOM 279 N TYR A 20 -2.299 8.133 -0.675 1.00 0.00 N ATOM 280 CA TYR A 20 -3.314 7.631 -1.582 1.00 0.00 C ATOM 281 C TYR A 20 -2.779 6.471 -2.433 1.00 0.00 C ATOM 282 O TYR A 20 -3.418 5.419 -2.541 1.00 0.00 O ATOM 283 CB TYR A 20 -3.783 8.805 -2.465 1.00 0.00 C ATOM 284 CG TYR A 20 -5.094 9.464 -2.063 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.274 8.696 -1.987 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.145 10.852 -1.825 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.489 9.306 -1.658 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.369 11.468 -1.501 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.542 10.697 -1.416 1.00 0.00 C ATOM 290 OH TYR A 20 -8.727 11.300 -1.133 1.00 0.00 O ATOM 0 H TYR A 20 -2.203 9.148 -0.710 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.155 7.233 -1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.003 9.566 -2.466 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.880 8.446 -3.490 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.240 7.635 -2.183 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.244 11.444 -1.891 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.389 8.712 -1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.407 12.532 -1.318 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.581 12.259 -0.993 1.00 0.00 H new ATOM 300 N TYR A 21 -1.586 6.654 -3.001 1.00 0.00 N ATOM 301 CA TYR A 21 -0.910 5.648 -3.816 1.00 0.00 C ATOM 302 C TYR A 21 -0.294 4.519 -2.971 1.00 0.00 C ATOM 303 O TYR A 21 -0.428 3.346 -3.327 1.00 0.00 O ATOM 304 CB TYR A 21 0.175 6.346 -4.643 1.00 0.00 C ATOM 305 CG TYR A 21 -0.309 6.966 -5.948 1.00 0.00 C ATOM 306 CD1 TYR A 21 -1.474 7.754 -6.009 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.448 6.756 -7.117 1.00 0.00 C ATOM 308 CE1 TYR A 21 -1.886 8.330 -7.230 1.00 0.00 C ATOM 309 CE2 TYR A 21 0.055 7.335 -8.335 1.00 0.00 C ATOM 310 CZ TYR A 21 -1.111 8.129 -8.393 1.00 0.00 C ATOM 311 OH TYR A 21 -1.460 8.724 -9.558 1.00 0.00 O ATOM 0 H TYR A 21 -1.055 7.520 -2.905 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.649 5.178 -4.465 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.629 7.127 -4.033 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.959 5.623 -4.870 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.057 7.919 -5.115 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.338 6.145 -7.077 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.789 8.921 -7.274 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.644 7.173 -9.226 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.817 8.479 -10.256 1.00 0.00 H new ATOM 321 N SER A 22 0.337 4.842 -1.837 1.00 0.00 N ATOM 322 CA SER A 22 0.869 3.826 -0.917 1.00 0.00 C ATOM 323 C SER A 22 -0.228 2.892 -0.405 1.00 0.00 C ATOM 324 O SER A 22 -0.017 1.678 -0.322 1.00 0.00 O ATOM 325 CB SER A 22 1.570 4.479 0.274 1.00 0.00 C ATOM 326 OG SER A 22 2.861 4.904 -0.104 1.00 0.00 O ATOM 0 H SER A 22 0.493 5.803 -1.532 1.00 0.00 H new ATOM 0 HA SER A 22 1.590 3.237 -1.484 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.987 5.329 0.629 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.638 3.771 1.100 1.00 0.00 H new ATOM 0 HG SER A 22 2.818 5.826 -0.434 1.00 0.00 H new ATOM 332 N ALA A 23 -1.410 3.440 -0.107 1.00 0.00 N ATOM 333 CA ALA A 23 -2.570 2.663 0.279 1.00 0.00 C ATOM 334 C ALA A 23 -3.032 1.769 -0.872 1.00 0.00 C ATOM 335 O ALA A 23 -3.375 0.628 -0.608 1.00 0.00 O ATOM 336 CB ALA A 23 -3.706 3.581 0.742 1.00 0.00 C ATOM 0 H ALA A 23 -1.580 4.445 -0.130 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.287 2.022 1.114 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.568 2.978 1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.374 4.167 1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.986 4.252 -0.070 1.00 0.00 H new ATOM 342 N LEU A 24 -2.963 2.227 -2.132 1.00 0.00 N ATOM 343 CA LEU A 24 -3.231 1.386 -3.300 1.00 0.00 C ATOM 344 C LEU A 24 -2.304 0.171 -3.315 1.00 0.00 C ATOM 345 O LEU A 24 -2.769 -0.961 -3.427 1.00 0.00 O ATOM 346 CB LEU A 24 -3.123 2.209 -4.608 1.00 0.00 C ATOM 347 CG LEU A 24 -4.436 2.266 -5.402 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.310 3.259 -6.565 1.00 0.00 C ATOM 349 CD2 LEU A 24 -4.850 0.895 -5.951 1.00 0.00 C ATOM 0 H LEU A 24 -2.720 3.190 -2.365 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.254 1.016 -3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.809 3.224 -4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.345 1.777 -5.237 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.209 2.595 -4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.248 3.290 -7.120 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.087 4.252 -6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.506 2.942 -7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.784 0.992 -6.504 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.072 0.519 -6.616 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.988 0.199 -5.124 1.00 0.00 H new ATOM 361 N ARG A 25 -0.986 0.383 -3.130 1.00 0.00 N ATOM 362 CA ARG A 25 -0.024 -0.721 -3.095 1.00 0.00 C ATOM 363 C ARG A 25 -0.304 -1.689 -1.952 1.00 0.00 C ATOM 364 O ARG A 25 -0.289 -2.900 -2.172 1.00 0.00 O ATOM 365 CB ARG A 25 1.408 -0.182 -3.034 1.00 0.00 C ATOM 366 CG ARG A 25 2.389 -1.085 -3.795 1.00 0.00 C ATOM 367 CD ARG A 25 2.064 -1.108 -5.300 1.00 0.00 C ATOM 368 NE ARG A 25 3.258 -1.361 -6.122 1.00 0.00 N ATOM 369 CZ ARG A 25 3.938 -2.494 -6.214 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.562 -3.573 -5.566 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.017 -2.557 -6.962 1.00 0.00 N ATOM 0 H ARG A 25 -0.571 1.306 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.138 -1.288 -4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.437 0.823 -3.456 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.722 -0.100 -1.993 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.408 -0.729 -3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.343 -2.097 -3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.319 -1.879 -5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.621 -0.155 -5.589 1.00 0.00 H new ATOM 0 HE ARG A 25 3.599 -0.579 -6.682 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.730 -3.550 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.102 -4.434 -5.653 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.332 -1.732 -7.473 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.539 -3.430 -7.031 1.00 0.00 H new ATOM 385 N ARG A 26 -0.558 -1.163 -0.746 1.00 0.00 N ATOM 386 CA ARG A 26 -0.895 -1.962 0.436 1.00 0.00 C ATOM 387 C ARG A 26 -2.197 -2.736 0.238 1.00 0.00 C ATOM 388 O ARG A 26 -2.217 -3.934 0.482 1.00 0.00 O ATOM 389 CB ARG A 26 -0.967 -1.070 1.690 1.00 0.00 C ATOM 390 CG ARG A 26 -0.559 -1.843 2.964 1.00 0.00 C ATOM 391 CD ARG A 26 0.818 -1.417 3.503 1.00 0.00 C ATOM 392 NE ARG A 26 1.732 -2.561 3.702 1.00 0.00 N ATOM 393 CZ ARG A 26 2.485 -3.146 2.778 1.00 0.00 C ATOM 394 NH1 ARG A 26 2.493 -2.735 1.533 1.00 0.00 N ATOM 395 NH2 ARG A 26 3.265 -4.155 3.093 1.00 0.00 N ATOM 0 H ARG A 26 -0.535 -0.160 -0.564 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.101 -2.695 0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.312 -0.208 1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.981 -0.686 1.806 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.312 -1.685 3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.545 -2.911 2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.273 -0.711 2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.687 -0.893 4.450 1.00 0.00 H new ATOM 0 HE ARG A 26 1.790 -2.941 4.647 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.910 -1.946 1.253 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.082 -3.204 0.845 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.296 -4.495 4.054 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.840 -4.598 2.376 1.00 0.00 H new ATOM 409 N TYR A 27 -3.247 -2.068 -0.250 1.00 0.00 N ATOM 410 CA TYR A 27 -4.567 -2.615 -0.523 1.00 0.00 C ATOM 411 C TYR A 27 -4.504 -3.758 -1.539 1.00 0.00 C ATOM 412 O TYR A 27 -5.047 -4.828 -1.288 1.00 0.00 O ATOM 413 CB TYR A 27 -5.470 -1.473 -1.025 1.00 0.00 C ATOM 414 CG TYR A 27 -6.909 -1.840 -1.291 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.688 -2.398 -0.259 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.474 -1.588 -2.552 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.029 -2.744 -0.498 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.826 -1.909 -2.790 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.590 -2.510 -1.769 1.00 0.00 C ATOM 420 OH TYR A 27 -10.841 -2.951 -2.045 1.00 0.00 O ATOM 0 H TYR A 27 -3.188 -1.075 -0.476 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.980 -3.038 0.392 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.450 -0.670 -0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.041 -1.074 -1.944 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.255 -2.560 0.717 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.875 -1.150 -3.337 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.625 -3.186 0.287 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.274 -1.696 -3.749 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.078 -2.707 -2.964 1.00 0.00 H new ATOM 430 N ILE A 28 -3.777 -3.568 -2.645 1.00 0.00 N ATOM 431 CA ILE A 28 -3.552 -4.608 -3.654 1.00 0.00 C ATOM 432 C ILE A 28 -2.756 -5.788 -3.055 1.00 0.00 C ATOM 433 O ILE A 28 -3.178 -6.937 -3.192 1.00 0.00 O ATOM 434 CB ILE A 28 -2.877 -3.993 -4.899 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.773 -2.922 -5.577 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.460 -5.083 -5.902 1.00 0.00 C ATOM 437 CD1 ILE A 28 -4.869 -3.437 -6.522 1.00 0.00 C ATOM 0 H ILE A 28 -3.325 -2.681 -2.867 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.509 -5.019 -3.977 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.974 -3.487 -4.556 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.249 -2.331 -4.794 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -3.129 -2.246 -6.139 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.988 -4.619 -6.768 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.755 -5.765 -5.426 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.341 -5.638 -6.223 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.424 -2.592 -6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.412 -3.999 -7.337 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.550 -4.086 -5.971 1.00 0.00 H new ATOM 448 N ASN A 29 -1.655 -5.525 -2.335 1.00 0.00 N ATOM 449 CA ASN A 29 -0.922 -6.570 -1.606 1.00 0.00 C ATOM 450 C ASN A 29 -1.801 -7.310 -0.580 1.00 0.00 C ATOM 451 O ASN A 29 -1.632 -8.508 -0.370 1.00 0.00 O ATOM 452 CB ASN A 29 0.313 -5.971 -0.906 1.00 0.00 C ATOM 453 CG ASN A 29 1.625 -6.352 -1.574 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.861 -7.493 -1.928 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.544 -5.419 -1.720 1.00 0.00 N ATOM 0 H ASN A 29 -1.252 -4.593 -2.242 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.605 -7.304 -2.346 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.223 -4.885 -0.891 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.331 -6.304 0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.449 -5.654 -2.128 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.351 -4.462 -1.425 1.00 0.00 H new ATOM 462 N MET A 30 -2.745 -6.620 0.061 1.00 0.00 N ATOM 463 CA MET A 30 -3.724 -7.215 0.973 1.00 0.00 C ATOM 464 C MET A 30 -4.789 -8.041 0.244 1.00 0.00 C ATOM 465 O MET A 30 -5.151 -9.108 0.732 1.00 0.00 O ATOM 466 CB MET A 30 -4.369 -6.110 1.824 1.00 0.00 C ATOM 467 CG MET A 30 -3.615 -5.960 3.146 1.00 0.00 C ATOM 468 SD MET A 30 -4.084 -4.499 4.109 1.00 0.00 S ATOM 469 CE MET A 30 -5.534 -5.152 4.976 1.00 0.00 C ATOM 0 H MET A 30 -2.853 -5.611 -0.041 1.00 0.00 H new ATOM 0 HA MET A 30 -3.193 -7.912 1.621 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.356 -5.166 1.279 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.414 -6.352 2.017 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.786 -6.850 3.751 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.546 -5.916 2.938 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.953 -4.378 5.619 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.283 -5.463 4.248 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.240 -6.008 5.583 1.00 0.00 H new ATOM 478 N LEU A 31 -5.248 -7.593 -0.927 1.00 0.00 N ATOM 479 CA LEU A 31 -6.193 -8.308 -1.779 1.00 0.00 C ATOM 480 C LEU A 31 -5.604 -9.599 -2.354 1.00 0.00 C ATOM 481 O LEU A 31 -6.342 -10.564 -2.557 1.00 0.00 O ATOM 482 CB LEU A 31 -6.637 -7.362 -2.907 1.00 0.00 C ATOM 483 CG LEU A 31 -7.710 -6.365 -2.461 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.803 -5.233 -3.486 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.091 -7.040 -2.315 1.00 0.00 C ATOM 0 H LEU A 31 -4.962 -6.695 -1.318 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.048 -8.609 -1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.770 -6.814 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.020 -7.952 -3.739 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.424 -5.973 -1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.566 -4.520 -3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.840 -4.726 -3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.069 -5.645 -4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.826 -6.300 -1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.393 -7.462 -3.273 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.031 -7.834 -1.571 1.00 0.00 H new ATOM 497 N THR A 32 -4.295 -9.632 -2.592 1.00 0.00 N ATOM 498 CA THR A 32 -3.586 -10.845 -3.039 1.00 0.00 C ATOM 499 C THR A 32 -3.030 -11.682 -1.884 1.00 0.00 C ATOM 500 O THR A 32 -2.816 -12.883 -2.062 1.00 0.00 O ATOM 501 CB THR A 32 -2.529 -10.477 -4.093 1.00 0.00 C ATOM 502 OG1 THR A 32 -2.288 -11.579 -4.941 1.00 0.00 O ATOM 503 CG2 THR A 32 -1.188 -9.984 -3.543 1.00 0.00 C ATOM 0 H THR A 32 -3.688 -8.820 -2.482 1.00 0.00 H new ATOM 0 HA THR A 32 -4.314 -11.503 -3.514 1.00 0.00 H new ATOM 0 HB THR A 32 -2.963 -9.633 -4.629 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.615 -11.336 -5.610 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.518 -9.753 -4.371 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.348 -9.087 -2.944 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.742 -10.760 -2.921 1.00 0.00 H new ATOM 511 N ARG A 33 -2.874 -11.063 -0.694 1.00 0.00 N ATOM 512 CA ARG A 33 -2.196 -11.524 0.524 1.00 0.00 C ATOM 513 C ARG A 33 -0.685 -11.741 0.285 1.00 0.00 C ATOM 514 O ARG A 33 -0.287 -12.232 -0.772 1.00 0.00 O ATOM 515 CB ARG A 33 -2.921 -12.773 1.064 1.00 0.00 C ATOM 516 CG ARG A 33 -2.309 -13.439 2.298 1.00 0.00 C ATOM 517 CD ARG A 33 -2.850 -14.861 2.502 1.00 0.00 C ATOM 518 NE ARG A 33 -3.409 -15.048 3.851 1.00 0.00 N ATOM 519 CZ ARG A 33 -4.597 -14.645 4.284 1.00 0.00 C ATOM 520 NH1 ARG A 33 -5.444 -14.033 3.497 1.00 0.00 N ATOM 521 NH2 ARG A 33 -4.949 -14.849 5.530 1.00 0.00 N ATOM 0 H ARG A 33 -3.263 -10.130 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.252 -10.753 1.292 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.948 -12.495 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.967 -13.513 0.265 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.225 -13.474 2.193 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.525 -12.837 3.181 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.620 -15.066 1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.048 -15.581 2.338 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.821 -15.539 4.524 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.198 -13.855 2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.350 -13.734 3.857 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.309 -15.319 6.170 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.863 -14.538 5.859 1.00 0.00 H new ATOM 535 N PRO A 34 0.198 -11.501 1.285 1.00 0.00 N ATOM 536 CA PRO A 34 1.600 -11.918 1.217 1.00 0.00 C ATOM 537 C PRO A 34 1.761 -13.450 1.376 1.00 0.00 C ATOM 538 O PRO A 34 2.500 -13.933 2.221 1.00 0.00 O ATOM 539 CB PRO A 34 2.322 -11.089 2.291 1.00 0.00 C ATOM 540 CG PRO A 34 1.246 -10.755 3.323 1.00 0.00 C ATOM 541 CD PRO A 34 -0.079 -10.869 2.574 1.00 0.00 C ATOM 0 HA PRO A 34 2.042 -11.728 0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.139 -11.653 2.741 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.755 -10.184 1.866 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.282 -11.445 4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.385 -9.752 3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.793 -11.462 3.146 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.524 -9.885 2.431 1.00 0.00 H new ATOM 549 N ARG A 35 1.059 -14.241 0.537 1.00 0.00 N ATOM 550 CA ARG A 35 1.214 -15.706 0.460 1.00 0.00 C ATOM 551 C ARG A 35 2.574 -16.127 -0.120 1.00 0.00 C ATOM 552 O ARG A 35 2.989 -17.273 0.049 1.00 0.00 O ATOM 553 CB ARG A 35 0.033 -16.300 -0.344 1.00 0.00 C ATOM 554 CG ARG A 35 0.085 -17.840 -0.437 1.00 0.00 C ATOM 555 CD ARG A 35 -1.303 -18.477 -0.503 1.00 0.00 C ATOM 556 NE ARG A 35 -1.250 -19.879 -0.976 1.00 0.00 N ATOM 557 CZ ARG A 35 -2.223 -20.784 -0.906 1.00 0.00 C ATOM 558 NH1 ARG A 35 -3.397 -20.488 -0.385 1.00 0.00 N ATOM 559 NH2 ARG A 35 -2.050 -22.004 -1.371 1.00 0.00 N ATOM 0 H ARG A 35 0.362 -13.875 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 35 1.194 -16.108 1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.905 -16.001 0.123 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.037 -15.880 -1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.654 -18.127 -1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.620 -18.234 0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.763 -18.445 0.484 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.938 -17.894 -1.170 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.374 -20.184 -1.401 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.574 -19.550 -0.026 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.129 -21.197 -0.341 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.159 -22.267 -1.793 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.807 -22.685 -1.309 1.00 0.00 H new ATOM 573 N TYR A 36 3.268 -15.201 -0.784 1.00 0.00 N ATOM 574 CA TYR A 36 4.549 -15.410 -1.449 1.00 0.00 C ATOM 575 C TYR A 36 5.603 -14.449 -0.892 1.00 0.00 C ATOM 576 O TYR A 36 5.465 -13.234 -0.892 1.00 0.00 O ATOM 577 CB TYR A 36 4.353 -15.248 -2.967 1.00 0.00 C ATOM 578 CG TYR A 36 3.507 -16.330 -3.613 1.00 0.00 C ATOM 579 CD1 TYR A 36 2.104 -16.192 -3.681 1.00 0.00 C ATOM 580 CD2 TYR A 36 4.121 -17.475 -4.161 1.00 0.00 C ATOM 581 CE1 TYR A 36 1.315 -17.184 -4.302 1.00 0.00 C ATOM 582 CE2 TYR A 36 3.339 -18.475 -4.774 1.00 0.00 C ATOM 583 CZ TYR A 36 1.931 -18.327 -4.856 1.00 0.00 C ATOM 584 OH TYR A 36 1.185 -19.281 -5.472 1.00 0.00 O ATOM 0 H TYR A 36 2.934 -14.242 -0.875 1.00 0.00 H new ATOM 0 HA TYR A 36 4.914 -16.419 -1.257 1.00 0.00 H new ATOM 0 HB2 TYR A 36 3.890 -14.280 -3.159 1.00 0.00 H new ATOM 0 HB3 TYR A 36 5.331 -15.235 -3.447 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.630 -15.320 -3.254 1.00 0.00 H new ATOM 0 HD2 TYR A 36 5.194 -17.586 -4.111 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.242 -17.069 -4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.813 -19.355 -5.182 1.00 0.00 H new ATOM 0 HH TYR A 36 1.771 -19.996 -5.796 1.00 0.00 H new HETATM 594 N NH2 A 37 6.712 -14.970 -0.382 1.00 0.00 N TER 597 NH2 A 37