USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 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+ -145:sc= -0.1 (180deg=-1.49!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0102 X(o=-0.01,f=-0.35) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00577 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 17 MET CE :methyl 176:sc= 0 (180deg=-0.00145) 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 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0555 X(o=-0.056,f=-0.54) 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 -25.671 15.935 2.565 1.00 0.00 N ATOM 2 CA ALA A 1 -25.509 17.268 1.948 1.00 0.00 C ATOM 3 C ALA A 1 -24.031 17.604 1.703 1.00 0.00 C ATOM 4 O ALA A 1 -23.690 17.802 0.551 1.00 0.00 O ATOM 5 CB ALA A 1 -26.252 18.364 2.727 1.00 0.00 C ATOM 0 H1 ALA A 1 -26.538 15.488 2.203 1.00 0.00 H new ATOM 0 H2 ALA A 1 -24.851 15.341 2.329 1.00 0.00 H new ATOM 0 H3 ALA A 1 -25.739 16.036 3.598 1.00 0.00 H new ATOM 0 HA ALA A 1 -25.983 17.229 0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -26.103 19.325 2.235 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -27.317 18.132 2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -25.864 18.414 3.745 1.00 0.00 H new ATOM 13 N PRO A 2 -23.152 17.668 2.730 1.00 0.00 N ATOM 14 CA PRO A 2 -21.733 17.973 2.508 1.00 0.00 C ATOM 15 C PRO A 2 -20.971 16.770 1.928 1.00 0.00 C ATOM 16 O PRO A 2 -20.313 16.891 0.898 1.00 0.00 O ATOM 17 CB PRO A 2 -21.192 18.407 3.876 1.00 0.00 C ATOM 18 CG PRO A 2 -22.148 17.813 4.911 1.00 0.00 C ATOM 19 CD PRO A 2 -23.432 17.490 4.149 1.00 0.00 C ATOM 0 HA PRO A 2 -21.601 18.761 1.766 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.176 18.043 4.028 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -21.156 19.494 3.955 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -21.726 16.916 5.365 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.339 18.520 5.719 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -23.752 16.468 4.352 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.242 18.147 4.466 1.00 0.00 H new ATOM 27 N LEU A 3 -21.075 15.604 2.570 1.00 0.00 N ATOM 28 CA LEU A 3 -20.508 14.338 2.102 1.00 0.00 C ATOM 29 C LEU A 3 -21.401 13.747 1.002 1.00 0.00 C ATOM 30 O LEU A 3 -22.247 12.885 1.281 1.00 0.00 O ATOM 31 CB LEU A 3 -20.320 13.400 3.308 1.00 0.00 C ATOM 32 CG LEU A 3 -19.101 13.818 4.162 1.00 0.00 C ATOM 33 CD1 LEU A 3 -19.388 13.595 5.654 1.00 0.00 C ATOM 34 CD2 LEU A 3 -17.822 13.067 3.752 1.00 0.00 C ATOM 0 H LEU A 3 -21.571 15.513 3.457 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.526 14.488 1.654 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -21.219 13.412 3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -20.187 12.376 2.958 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.932 14.880 3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.519 13.894 6.240 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.250 14.192 5.952 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.599 12.540 5.830 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.992 13.393 4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.973 11.995 3.879 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.594 13.280 2.708 1.00 0.00 H new ATOM 46 N GLU A 4 -21.255 14.237 -0.224 1.00 0.00 N ATOM 47 CA GLU A 4 -21.954 13.714 -1.404 1.00 0.00 C ATOM 48 C GLU A 4 -21.147 12.607 -2.123 1.00 0.00 C ATOM 49 O GLU A 4 -19.913 12.616 -2.099 1.00 0.00 O ATOM 50 CB GLU A 4 -22.292 14.859 -2.369 1.00 0.00 C ATOM 51 CG GLU A 4 -23.500 15.692 -1.906 1.00 0.00 C ATOM 52 CD GLU A 4 -24.737 15.534 -2.806 1.00 0.00 C ATOM 53 OE1 GLU A 4 -24.645 15.871 -4.003 1.00 0.00 O ATOM 54 OE2 GLU A 4 -25.773 15.080 -2.278 1.00 0.00 O ATOM 0 H GLU A 4 -20.639 15.022 -0.435 1.00 0.00 H new ATOM 0 HA GLU A 4 -22.880 13.254 -1.059 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -21.424 15.511 -2.470 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -22.498 14.447 -3.357 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -23.762 15.403 -0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -23.215 16.744 -1.875 1.00 0.00 H new ATOM 61 N PRO A 5 -21.830 11.649 -2.786 1.00 0.00 N ATOM 62 CA PRO A 5 -21.194 10.568 -3.534 1.00 0.00 C ATOM 63 C PRO A 5 -20.653 11.053 -4.873 1.00 0.00 C ATOM 64 O PRO A 5 -21.346 11.054 -5.889 1.00 0.00 O ATOM 65 CB PRO A 5 -22.267 9.484 -3.687 1.00 0.00 C ATOM 66 CG PRO A 5 -23.593 10.244 -3.613 1.00 0.00 C ATOM 67 CD PRO A 5 -23.279 11.540 -2.868 1.00 0.00 C ATOM 0 HA PRO A 5 -20.321 10.175 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -22.165 8.955 -4.635 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -22.193 8.738 -2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -23.984 10.449 -4.610 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -24.350 9.662 -3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -23.700 12.397 -3.393 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -23.721 11.528 -1.872 1.00 0.00 H new ATOM 75 N VAL A 6 -19.387 11.467 -4.876 1.00 0.00 N ATOM 76 CA VAL A 6 -18.630 11.879 -6.052 1.00 0.00 C ATOM 77 C VAL A 6 -17.135 11.709 -5.765 1.00 0.00 C ATOM 78 O VAL A 6 -16.795 11.442 -4.613 1.00 0.00 O ATOM 79 CB VAL A 6 -19.007 13.334 -6.424 1.00 0.00 C ATOM 80 CG1 VAL A 6 -18.513 14.372 -5.403 1.00 0.00 C ATOM 81 CG2 VAL A 6 -18.548 13.704 -7.835 1.00 0.00 C ATOM 0 H VAL A 6 -18.838 11.526 -4.018 1.00 0.00 H new ATOM 0 HA VAL A 6 -18.874 11.256 -6.912 1.00 0.00 H new ATOM 0 HB VAL A 6 -20.096 13.362 -6.401 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -18.811 15.370 -5.725 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -18.951 14.160 -4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -17.426 14.324 -5.332 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -18.834 14.733 -8.052 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -17.464 13.606 -7.902 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.018 13.037 -8.557 1.00 0.00 H new ATOM 91 N TYR A 7 -16.272 11.862 -6.783 1.00 0.00 N ATOM 92 CA TYR A 7 -14.803 11.877 -6.706 1.00 0.00 C ATOM 93 C TYR A 7 -14.290 12.568 -5.423 1.00 0.00 C ATOM 94 O TYR A 7 -14.207 13.793 -5.392 1.00 0.00 O ATOM 95 CB TYR A 7 -14.223 12.541 -7.978 1.00 0.00 C ATOM 96 CG TYR A 7 -13.708 11.572 -9.025 1.00 0.00 C ATOM 97 CD1 TYR A 7 -12.571 10.786 -8.740 1.00 0.00 C ATOM 98 CD2 TYR A 7 -14.322 11.484 -10.290 1.00 0.00 C ATOM 99 CE1 TYR A 7 -12.045 9.917 -9.716 1.00 0.00 C ATOM 100 CE2 TYR A 7 -13.803 10.608 -11.261 1.00 0.00 C ATOM 101 CZ TYR A 7 -12.655 9.835 -10.988 1.00 0.00 C ATOM 102 OH TYR A 7 -12.119 9.041 -11.953 1.00 0.00 O ATOM 0 H TYR A 7 -16.602 11.986 -7.740 1.00 0.00 H new ATOM 0 HA TYR A 7 -14.455 10.845 -6.654 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -14.995 13.164 -8.429 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -13.409 13.204 -7.685 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -12.102 10.851 -7.769 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -15.189 12.088 -10.514 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.177 9.314 -9.492 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -14.287 10.527 -12.223 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.664 9.101 -12.766 1.00 0.00 H new ATOM 112 N PRO A 8 -13.954 11.810 -4.350 1.00 0.00 N ATOM 113 CA PRO A 8 -13.492 12.389 -3.088 1.00 0.00 C ATOM 114 C PRO A 8 -12.001 12.777 -3.128 1.00 0.00 C ATOM 115 O PRO A 8 -11.511 13.426 -2.206 1.00 0.00 O ATOM 116 CB PRO A 8 -13.774 11.331 -2.030 1.00 0.00 C ATOM 117 CG PRO A 8 -13.826 9.997 -2.782 1.00 0.00 C ATOM 118 CD PRO A 8 -14.013 10.353 -4.253 1.00 0.00 C ATOM 0 HA PRO A 8 -14.011 13.323 -2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.994 11.321 -1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -14.716 11.530 -1.519 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.909 9.428 -2.632 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -14.648 9.378 -2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.235 9.894 -4.863 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.969 9.980 -4.622 1.00 0.00 H new ATOM 126 N GLY A 9 -11.296 12.375 -4.189 1.00 0.00 N ATOM 127 CA GLY A 9 -9.922 12.771 -4.494 1.00 0.00 C ATOM 128 C GLY A 9 -9.911 13.943 -5.475 1.00 0.00 C ATOM 129 O GLY A 9 -10.354 15.026 -5.117 1.00 0.00 O ATOM 0 H GLY A 9 -11.684 11.739 -4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.405 13.052 -3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.379 11.927 -4.920 1.00 0.00 H new ATOM 133 N ASP A 10 -9.441 13.693 -6.703 1.00 0.00 N ATOM 134 CA ASP A 10 -9.305 14.681 -7.781 1.00 0.00 C ATOM 135 C ASP A 10 -8.391 15.864 -7.392 1.00 0.00 C ATOM 136 O ASP A 10 -8.854 16.844 -6.816 1.00 0.00 O ATOM 137 CB ASP A 10 -10.695 15.147 -8.279 1.00 0.00 C ATOM 138 CG ASP A 10 -10.742 15.498 -9.765 1.00 0.00 C ATOM 139 OD1 ASP A 10 -9.656 15.533 -10.396 1.00 0.00 O ATOM 140 OD2 ASP A 10 -11.862 15.707 -10.284 1.00 0.00 O ATOM 0 H ASP A 10 -9.133 12.762 -6.984 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.805 14.187 -8.614 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.423 14.360 -8.080 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.002 16.019 -7.701 1.00 0.00 H new ATOM 145 N ASN A 11 -7.082 15.774 -7.698 1.00 0.00 N ATOM 146 CA ASN A 11 -6.051 16.713 -7.231 1.00 0.00 C ATOM 147 C ASN A 11 -5.967 16.792 -5.692 1.00 0.00 C ATOM 148 O ASN A 11 -6.651 17.583 -5.049 1.00 0.00 O ATOM 149 CB ASN A 11 -6.252 18.107 -7.869 1.00 0.00 C ATOM 150 CG ASN A 11 -5.417 18.367 -9.103 1.00 0.00 C ATOM 151 OD1 ASN A 11 -4.915 17.488 -9.788 1.00 0.00 O ATOM 152 ND2 ASN A 11 -5.206 19.635 -9.399 1.00 0.00 N ATOM 0 H ASN A 11 -6.708 15.031 -8.288 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.088 16.323 -7.562 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.304 18.224 -8.128 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.021 18.869 -7.124 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.624 19.882 -10.199 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.625 20.369 -8.827 1.00 0.00 H new ATOM 159 N ALA A 12 -5.061 16.012 -5.092 1.00 0.00 N ATOM 160 CA ALA A 12 -4.816 16.035 -3.655 1.00 0.00 C ATOM 161 C ALA A 12 -3.456 16.662 -3.315 1.00 0.00 C ATOM 162 O ALA A 12 -2.676 17.034 -4.181 1.00 0.00 O ATOM 163 CB ALA A 12 -5.020 14.624 -3.084 1.00 0.00 C ATOM 0 H ALA A 12 -4.477 15.345 -5.597 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.541 16.687 -3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.838 14.636 -2.009 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.043 14.299 -3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.325 13.934 -3.562 1.00 0.00 H new ATOM 169 N THR A 13 -3.208 16.801 -2.011 1.00 0.00 N ATOM 170 CA THR A 13 -2.002 17.432 -1.466 1.00 0.00 C ATOM 171 C THR A 13 -0.791 16.493 -1.599 1.00 0.00 C ATOM 172 O THR A 13 -0.977 15.272 -1.634 1.00 0.00 O ATOM 173 CB THR A 13 -2.220 17.831 0.011 1.00 0.00 C ATOM 174 OG1 THR A 13 -1.926 16.750 0.856 1.00 0.00 O ATOM 175 CG2 THR A 13 -3.643 18.312 0.315 1.00 0.00 C ATOM 0 H THR A 13 -3.851 16.473 -1.290 1.00 0.00 H new ATOM 0 HA THR A 13 -1.798 18.336 -2.040 1.00 0.00 H new ATOM 0 HB THR A 13 -1.544 18.667 0.192 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.066 17.016 1.789 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.721 18.574 1.370 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.869 19.187 -0.294 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.353 17.517 0.086 1.00 0.00 H new ATOM 183 N PRO A 14 0.455 17.014 -1.571 1.00 0.00 N ATOM 184 CA PRO A 14 1.655 16.181 -1.655 1.00 0.00 C ATOM 185 C PRO A 14 1.853 15.274 -0.432 1.00 0.00 C ATOM 186 O PRO A 14 2.660 14.352 -0.491 1.00 0.00 O ATOM 187 CB PRO A 14 2.824 17.149 -1.875 1.00 0.00 C ATOM 188 CG PRO A 14 2.328 18.514 -1.398 1.00 0.00 C ATOM 189 CD PRO A 14 0.805 18.413 -1.348 1.00 0.00 C ATOM 0 HA PRO A 14 1.572 15.473 -2.480 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.704 16.834 -1.313 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.112 17.183 -2.926 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.736 18.756 -0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.645 19.304 -2.079 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.429 18.754 -0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.353 19.048 -2.109 1.00 0.00 H new ATOM 197 N GLU A 15 1.062 15.469 0.637 1.00 0.00 N ATOM 198 CA GLU A 15 1.082 14.668 1.862 1.00 0.00 C ATOM 199 C GLU A 15 -0.101 13.687 1.949 1.00 0.00 C ATOM 200 O GLU A 15 -0.095 12.777 2.780 1.00 0.00 O ATOM 201 CB GLU A 15 1.090 15.631 3.075 1.00 0.00 C ATOM 202 CG GLU A 15 2.115 15.276 4.159 1.00 0.00 C ATOM 203 CD GLU A 15 3.548 15.700 3.813 1.00 0.00 C ATOM 204 OE1 GLU A 15 4.170 14.972 3.010 1.00 0.00 O ATOM 205 OE2 GLU A 15 4.021 16.722 4.381 1.00 0.00 O ATOM 0 H GLU A 15 0.368 16.216 0.668 1.00 0.00 H new ATOM 0 HA GLU A 15 1.982 14.052 1.859 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.290 16.642 2.720 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.096 15.641 3.522 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.821 15.751 5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.094 14.199 4.328 1.00 0.00 H new ATOM 212 N GLN A 16 -1.106 13.823 1.073 1.00 0.00 N ATOM 213 CA GLN A 16 -2.279 12.949 0.996 1.00 0.00 C ATOM 214 C GLN A 16 -2.219 12.032 -0.237 1.00 0.00 C ATOM 215 O GLN A 16 -2.648 10.886 -0.179 1.00 0.00 O ATOM 216 CB GLN A 16 -3.560 13.805 1.047 1.00 0.00 C ATOM 217 CG GLN A 16 -4.831 12.989 1.382 1.00 0.00 C ATOM 218 CD GLN A 16 -5.543 13.462 2.651 1.00 0.00 C ATOM 219 OE1 GLN A 16 -5.766 14.641 2.880 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.945 12.546 3.520 1.00 0.00 N ATOM 0 H GLN A 16 -1.123 14.569 0.377 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.290 12.281 1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.434 14.590 1.793 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.697 14.298 0.085 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.524 13.049 0.542 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.560 11.940 1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.765 11.558 3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.435 12.829 4.369 1.00 0.00 H new ATOM 229 N MET A 17 -1.600 12.489 -1.336 1.00 0.00 N ATOM 230 CA MET A 17 -1.359 11.722 -2.550 1.00 0.00 C ATOM 231 C MET A 17 -0.294 10.653 -2.337 1.00 0.00 C ATOM 232 O MET A 17 -0.470 9.516 -2.784 1.00 0.00 O ATOM 233 CB MET A 17 -0.915 12.689 -3.651 1.00 0.00 C ATOM 234 CG MET A 17 -2.123 13.248 -4.403 1.00 0.00 C ATOM 235 SD MET A 17 -2.510 12.351 -5.929 1.00 0.00 S ATOM 236 CE MET A 17 -2.294 13.683 -7.138 1.00 0.00 C ATOM 0 H MET A 17 -1.242 13.442 -1.397 1.00 0.00 H new ATOM 0 HA MET A 17 -2.279 11.211 -2.834 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.343 13.507 -3.213 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.253 12.174 -4.348 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.993 13.222 -3.746 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.937 14.295 -4.644 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.425 13.286 -8.144 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.034 14.463 -6.956 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.293 14.103 -7.041 1.00 0.00 H new ATOM 245 N ALA A 18 0.785 10.986 -1.611 1.00 0.00 N ATOM 246 CA ALA A 18 1.824 10.002 -1.318 1.00 0.00 C ATOM 247 C ALA A 18 1.284 8.876 -0.432 1.00 0.00 C ATOM 248 O ALA A 18 1.690 7.715 -0.547 1.00 0.00 O ATOM 249 CB ALA A 18 3.019 10.721 -0.681 1.00 0.00 C ATOM 0 H ALA A 18 0.954 11.915 -1.224 1.00 0.00 H new ATOM 0 HA ALA A 18 2.155 9.528 -2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.802 9.997 -0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.404 11.470 -1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.701 11.208 0.241 1.00 0.00 H new ATOM 255 N ARG A 19 0.294 9.211 0.411 1.00 0.00 N ATOM 256 CA ARG A 19 -0.399 8.264 1.288 1.00 0.00 C ATOM 257 C ARG A 19 -1.424 7.426 0.520 1.00 0.00 C ATOM 258 O ARG A 19 -1.548 6.235 0.789 1.00 0.00 O ATOM 259 CB ARG A 19 -1.010 9.036 2.473 1.00 0.00 C ATOM 260 CG ARG A 19 -0.690 8.381 3.831 1.00 0.00 C ATOM 261 CD ARG A 19 -0.438 9.440 4.917 1.00 0.00 C ATOM 262 NE ARG A 19 -0.835 8.953 6.259 1.00 0.00 N ATOM 263 CZ ARG A 19 -0.237 8.038 7.000 1.00 0.00 C ATOM 264 NH1 ARG A 19 0.887 7.463 6.633 1.00 0.00 N ATOM 265 NH2 ARG A 19 -0.785 7.673 8.132 1.00 0.00 N ATOM 0 H ARG A 19 -0.051 10.167 0.501 1.00 0.00 H new ATOM 0 HA ARG A 19 0.314 7.542 1.686 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.634 10.059 2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.091 9.093 2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.518 7.739 4.131 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.188 7.743 3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.618 9.709 4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.996 10.346 4.679 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.672 9.376 6.659 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.326 7.720 5.749 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.320 6.760 7.232 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.664 8.094 8.432 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.333 6.967 8.713 1.00 0.00 H new ATOM 279 N TYR A 20 -2.096 8.016 -0.469 1.00 0.00 N ATOM 280 CA TYR A 20 -3.050 7.366 -1.369 1.00 0.00 C ATOM 281 C TYR A 20 -2.397 6.277 -2.226 1.00 0.00 C ATOM 282 O TYR A 20 -2.804 5.118 -2.181 1.00 0.00 O ATOM 283 CB TYR A 20 -3.686 8.436 -2.267 1.00 0.00 C ATOM 284 CG TYR A 20 -4.618 7.880 -3.321 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.843 7.299 -2.927 1.00 0.00 C ATOM 286 CD2 TYR A 20 -4.243 7.898 -4.680 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.691 6.733 -3.894 1.00 0.00 C ATOM 288 CE2 TYR A 20 -5.084 7.322 -5.651 1.00 0.00 C ATOM 289 CZ TYR A 20 -6.309 6.730 -5.251 1.00 0.00 C ATOM 290 OH TYR A 20 -7.099 6.112 -6.166 1.00 0.00 O ATOM 0 H TYR A 20 -1.985 9.009 -0.674 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.810 6.873 -0.763 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.238 9.138 -1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.894 9.001 -2.759 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.128 7.290 -1.885 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.310 8.354 -4.976 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.635 6.300 -3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.798 7.331 -6.693 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.699 6.199 -7.056 1.00 0.00 H new ATOM 300 N TYR A 21 -1.366 6.643 -2.998 1.00 0.00 N ATOM 301 CA TYR A 21 -0.632 5.700 -3.846 1.00 0.00 C ATOM 302 C TYR A 21 -0.103 4.497 -3.049 1.00 0.00 C ATOM 303 O TYR A 21 -0.276 3.342 -3.450 1.00 0.00 O ATOM 304 CB TYR A 21 0.512 6.453 -4.536 1.00 0.00 C ATOM 305 CG TYR A 21 1.419 5.567 -5.372 1.00 0.00 C ATOM 306 CD1 TYR A 21 2.404 4.780 -4.742 1.00 0.00 C ATOM 307 CD2 TYR A 21 1.263 5.502 -6.773 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.179 3.879 -5.487 1.00 0.00 C ATOM 309 CE2 TYR A 21 2.059 4.621 -7.532 1.00 0.00 C ATOM 310 CZ TYR A 21 3.006 3.794 -6.887 1.00 0.00 C ATOM 311 OH TYR A 21 3.737 2.885 -7.581 1.00 0.00 O ATOM 0 H TYR A 21 -1.019 7.601 -3.051 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.313 5.293 -4.594 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.090 7.229 -5.175 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.112 6.956 -3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.563 4.871 -3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.533 6.128 -7.264 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.906 3.252 -4.992 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.945 4.578 -8.605 1.00 0.00 H new ATOM 0 HH TYR A 21 3.510 2.941 -8.533 1.00 0.00 H new ATOM 321 N SER A 22 0.521 4.763 -1.892 1.00 0.00 N ATOM 322 CA SER A 22 1.027 3.732 -0.988 1.00 0.00 C ATOM 323 C SER A 22 -0.102 2.816 -0.502 1.00 0.00 C ATOM 324 O SER A 22 0.053 1.591 -0.498 1.00 0.00 O ATOM 325 CB SER A 22 1.727 4.403 0.197 1.00 0.00 C ATOM 326 OG SER A 22 2.167 3.445 1.133 1.00 0.00 O ATOM 0 H SER A 22 0.688 5.712 -1.558 1.00 0.00 H new ATOM 0 HA SER A 22 1.741 3.109 -1.527 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.577 4.985 -0.160 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.043 5.101 0.680 1.00 0.00 H new ATOM 0 HG SER A 22 2.612 3.898 1.880 1.00 0.00 H new ATOM 332 N ALA A 23 -1.268 3.400 -0.183 1.00 0.00 N ATOM 333 CA ALA A 23 -2.464 2.639 0.142 1.00 0.00 C ATOM 334 C ALA A 23 -2.878 1.739 -1.018 1.00 0.00 C ATOM 335 O ALA A 23 -3.270 0.623 -0.743 1.00 0.00 O ATOM 336 CB ALA A 23 -3.625 3.555 0.544 1.00 0.00 C ATOM 0 H ALA A 23 -1.398 4.411 -0.146 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.219 2.010 0.997 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.501 2.950 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.341 4.139 1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.860 4.228 -0.281 1.00 0.00 H new ATOM 342 N LEU A 24 -2.749 2.163 -2.279 1.00 0.00 N ATOM 343 CA LEU A 24 -3.035 1.312 -3.434 1.00 0.00 C ATOM 344 C LEU A 24 -2.112 0.088 -3.432 1.00 0.00 C ATOM 345 O LEU A 24 -2.592 -1.045 -3.440 1.00 0.00 O ATOM 346 CB LEU A 24 -2.915 2.094 -4.757 1.00 0.00 C ATOM 347 CG LEU A 24 -4.020 1.845 -5.816 1.00 0.00 C ATOM 348 CD1 LEU A 24 -3.481 2.062 -7.242 1.00 0.00 C ATOM 349 CD2 LEU A 24 -4.706 0.476 -5.727 1.00 0.00 C ATOM 0 H LEU A 24 -2.444 3.104 -2.526 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.067 0.970 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.902 3.159 -4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.952 1.855 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.788 2.583 -5.585 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.278 1.880 -7.964 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.125 3.087 -7.344 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.658 1.372 -7.429 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.462 0.397 -6.508 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.964 -0.312 -5.859 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.179 0.369 -4.751 1.00 0.00 H new ATOM 361 N ARG A 25 -0.783 0.303 -3.370 1.00 0.00 N ATOM 362 CA ARG A 25 0.188 -0.794 -3.351 1.00 0.00 C ATOM 363 C ARG A 25 -0.129 -1.786 -2.233 1.00 0.00 C ATOM 364 O ARG A 25 -0.099 -2.999 -2.454 1.00 0.00 O ATOM 365 CB ARG A 25 1.632 -0.264 -3.222 1.00 0.00 C ATOM 366 CG ARG A 25 2.539 -0.663 -4.395 1.00 0.00 C ATOM 367 CD ARG A 25 2.487 -2.162 -4.754 1.00 0.00 C ATOM 368 NE ARG A 25 3.797 -2.828 -4.664 1.00 0.00 N ATOM 369 CZ ARG A 25 4.107 -3.990 -5.224 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.231 -4.663 -5.938 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.306 -4.502 -5.081 1.00 0.00 N ATOM 0 H ARG A 25 -0.363 1.232 -3.332 1.00 0.00 H new ATOM 0 HA ARG A 25 0.111 -1.319 -4.303 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.606 0.823 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.066 -0.637 -2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.256 -0.081 -5.272 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.567 -0.395 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.785 -2.664 -4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.100 -2.273 -5.767 1.00 0.00 H new ATOM 0 HE ARG A 25 4.526 -2.358 -4.127 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.290 -4.293 -6.071 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.493 -5.554 -6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.011 -4.006 -4.535 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.534 -5.396 -5.516 1.00 0.00 H new ATOM 385 N ARG A 26 -0.469 -1.276 -1.044 1.00 0.00 N ATOM 386 CA ARG A 26 -0.838 -2.094 0.109 1.00 0.00 C ATOM 387 C ARG A 26 -2.181 -2.793 -0.078 1.00 0.00 C ATOM 388 O ARG A 26 -2.240 -4.006 0.087 1.00 0.00 O ATOM 389 CB ARG A 26 -0.821 -1.224 1.367 1.00 0.00 C ATOM 390 CG ARG A 26 -0.685 -2.107 2.613 1.00 0.00 C ATOM 391 CD ARG A 26 -0.456 -1.224 3.843 1.00 0.00 C ATOM 392 NE ARG A 26 -1.235 -1.682 4.998 1.00 0.00 N ATOM 393 CZ ARG A 26 -1.292 -1.092 6.187 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.590 -0.018 6.456 1.00 0.00 N ATOM 395 NH2 ARG A 26 -2.064 -1.564 7.135 1.00 0.00 N ATOM 0 H ARG A 26 -0.495 -0.274 -0.857 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.104 -2.892 0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.008 -0.518 1.319 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.737 -0.637 1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.585 -2.708 2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.146 -2.801 2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.604 -1.224 4.097 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.728 -0.195 3.607 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.784 -2.533 4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.019 0.385 5.744 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.653 0.415 7.377 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.631 -2.395 6.965 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.098 -1.101 8.043 1.00 0.00 H new ATOM 409 N TYR A 27 -3.237 -2.059 -0.438 1.00 0.00 N ATOM 410 CA TYR A 27 -4.583 -2.543 -0.740 1.00 0.00 C ATOM 411 C TYR A 27 -4.562 -3.656 -1.785 1.00 0.00 C ATOM 412 O TYR A 27 -5.364 -4.576 -1.680 1.00 0.00 O ATOM 413 CB TYR A 27 -5.458 -1.368 -1.220 1.00 0.00 C ATOM 414 CG TYR A 27 -6.880 -1.734 -1.603 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.887 -1.776 -0.616 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.194 -2.032 -2.948 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.195 -2.150 -0.964 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.508 -2.413 -3.291 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.504 -2.494 -2.299 1.00 0.00 C ATOM 420 OH TYR A 27 -10.748 -2.933 -2.628 1.00 0.00 O ATOM 0 H TYR A 27 -3.168 -1.046 -0.532 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.007 -2.964 0.172 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.493 -0.617 -0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.975 -0.904 -2.080 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.652 -1.521 0.407 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.431 -1.968 -3.710 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.967 -2.175 -0.209 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.751 -2.643 -4.318 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.784 -3.123 -3.589 1.00 0.00 H new ATOM 430 N ILE A 28 -3.615 -3.636 -2.727 1.00 0.00 N ATOM 431 CA ILE A 28 -3.395 -4.729 -3.674 1.00 0.00 C ATOM 432 C ILE A 28 -2.675 -5.912 -2.998 1.00 0.00 C ATOM 433 O ILE A 28 -3.096 -7.052 -3.173 1.00 0.00 O ATOM 434 CB ILE A 28 -2.657 -4.182 -4.911 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.572 -3.181 -5.654 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.267 -5.319 -5.871 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.813 -2.314 -6.666 1.00 0.00 C ATOM 0 H ILE A 28 -2.974 -2.853 -2.854 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.350 -5.130 -4.014 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.747 -3.685 -4.575 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.358 -3.731 -6.172 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.062 -2.535 -4.925 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.748 -4.904 -6.735 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.611 -6.021 -5.356 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.166 -5.839 -6.203 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.509 -1.632 -7.155 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.045 -1.739 -6.149 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.345 -2.954 -7.415 1.00 0.00 H new ATOM 448 N ASN A 29 -1.632 -5.652 -2.196 1.00 0.00 N ATOM 449 CA ASN A 29 -0.889 -6.668 -1.444 1.00 0.00 C ATOM 450 C ASN A 29 -1.769 -7.401 -0.401 1.00 0.00 C ATOM 451 O ASN A 29 -1.512 -8.564 -0.084 1.00 0.00 O ATOM 452 CB ASN A 29 0.331 -6.012 -0.757 1.00 0.00 C ATOM 453 CG ASN A 29 1.626 -6.810 -0.881 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.914 -7.451 -1.880 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.475 -6.751 0.123 1.00 0.00 N ATOM 0 H ASN A 29 -1.275 -4.708 -2.050 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.553 -7.424 -2.154 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.486 -5.022 -1.186 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.105 -5.870 0.300 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.369 -7.239 0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.239 -6.217 0.959 1.00 0.00 H new ATOM 462 N MET A 30 -2.806 -6.732 0.123 1.00 0.00 N ATOM 463 CA MET A 30 -3.773 -7.281 1.074 1.00 0.00 C ATOM 464 C MET A 30 -5.033 -7.837 0.399 1.00 0.00 C ATOM 465 O MET A 30 -5.626 -8.761 0.942 1.00 0.00 O ATOM 466 CB MET A 30 -4.145 -6.221 2.126 1.00 0.00 C ATOM 467 CG MET A 30 -4.726 -4.925 1.585 1.00 0.00 C ATOM 468 SD MET A 30 -6.286 -4.328 2.294 1.00 0.00 S ATOM 469 CE MET A 30 -7.440 -5.581 1.672 1.00 0.00 C ATOM 0 H MET A 30 -2.998 -5.759 -0.115 1.00 0.00 H new ATOM 0 HA MET A 30 -3.288 -8.126 1.564 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.866 -6.659 2.816 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.253 -5.983 2.705 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.978 -4.143 1.718 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.872 -5.047 0.512 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.447 -5.354 2.022 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.426 -5.579 0.582 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.142 -6.564 2.037 1.00 0.00 H new ATOM 478 N LEU A 31 -5.427 -7.321 -0.774 1.00 0.00 N ATOM 479 CA LEU A 31 -6.584 -7.772 -1.558 1.00 0.00 C ATOM 480 C LEU A 31 -6.451 -9.256 -1.846 1.00 0.00 C ATOM 481 O LEU A 31 -7.309 -10.063 -1.488 1.00 0.00 O ATOM 482 CB LEU A 31 -6.709 -6.926 -2.855 1.00 0.00 C ATOM 483 CG LEU A 31 -7.071 -7.626 -4.180 1.00 0.00 C ATOM 484 CD1 LEU A 31 -8.325 -8.515 -4.106 1.00 0.00 C ATOM 485 CD2 LEU A 31 -7.210 -6.621 -5.317 1.00 0.00 C ATOM 0 H LEU A 31 -4.930 -6.549 -1.219 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.503 -7.626 -0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.461 -6.158 -2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.759 -6.413 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.234 -8.294 -4.381 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.507 -8.969 -5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.172 -9.298 -3.364 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.185 -7.908 -3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.466 -7.146 -6.237 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.997 -5.906 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.267 -6.091 -5.451 1.00 0.00 H new ATOM 497 N THR A 32 -5.343 -9.602 -2.496 1.00 0.00 N ATOM 498 CA THR A 32 -5.058 -10.981 -2.889 1.00 0.00 C ATOM 499 C THR A 32 -4.757 -11.852 -1.672 1.00 0.00 C ATOM 500 O THR A 32 -4.884 -13.070 -1.768 1.00 0.00 O ATOM 501 CB THR A 32 -3.900 -11.033 -3.886 1.00 0.00 C ATOM 502 OG1 THR A 32 -2.743 -10.487 -3.297 1.00 0.00 O ATOM 503 CG2 THR A 32 -4.207 -10.225 -5.156 1.00 0.00 C ATOM 0 H THR A 32 -4.618 -8.937 -2.765 1.00 0.00 H new ATOM 0 HA THR A 32 -5.949 -11.378 -3.375 1.00 0.00 H new ATOM 0 HB THR A 32 -3.750 -12.079 -4.155 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.002 -10.523 -3.937 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.360 -10.286 -5.840 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.095 -10.632 -5.640 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.384 -9.183 -4.890 1.00 0.00 H new ATOM 511 N ARG A 33 -4.447 -11.190 -0.539 1.00 0.00 N ATOM 512 CA ARG A 33 -4.034 -11.695 0.768 1.00 0.00 C ATOM 513 C ARG A 33 -2.682 -12.427 0.661 1.00 0.00 C ATOM 514 O ARG A 33 -2.436 -13.143 -0.310 1.00 0.00 O ATOM 515 CB ARG A 33 -5.187 -12.535 1.343 1.00 0.00 C ATOM 516 CG ARG A 33 -4.864 -13.225 2.674 1.00 0.00 C ATOM 517 CD ARG A 33 -5.845 -14.357 2.996 1.00 0.00 C ATOM 518 NE ARG A 33 -5.325 -15.184 4.099 1.00 0.00 N ATOM 519 CZ ARG A 33 -5.247 -14.852 5.380 1.00 0.00 C ATOM 520 NH1 ARG A 33 -5.740 -13.721 5.830 1.00 0.00 N ATOM 521 NH2 ARG A 33 -4.660 -15.651 6.235 1.00 0.00 N ATOM 0 H ARG A 33 -4.488 -10.171 -0.527 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.848 -10.886 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.055 -11.891 1.483 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.467 -13.294 0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.851 -13.625 2.637 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.886 -12.488 3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.814 -13.941 3.270 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.002 -14.975 2.112 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.988 -16.114 3.850 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.197 -13.073 5.189 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.666 -13.491 6.821 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.260 -16.534 5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.603 -15.391 7.220 1.00 0.00 H new ATOM 535 N PRO A 34 -1.810 -12.362 1.685 1.00 0.00 N ATOM 536 CA PRO A 34 -0.648 -13.242 1.768 1.00 0.00 C ATOM 537 C PRO A 34 -1.076 -14.685 2.130 1.00 0.00 C ATOM 538 O PRO A 34 -0.660 -15.245 3.140 1.00 0.00 O ATOM 539 CB PRO A 34 0.288 -12.567 2.777 1.00 0.00 C ATOM 540 CG PRO A 34 -0.636 -11.765 3.692 1.00 0.00 C ATOM 541 CD PRO A 34 -1.901 -11.517 2.870 1.00 0.00 C ATOM 0 HA PRO A 34 -0.124 -13.368 0.820 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.860 -13.304 3.340 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.008 -11.920 2.277 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.862 -12.317 4.605 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.172 -10.826 3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.792 -11.760 3.450 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.979 -10.467 2.590 1.00 0.00 H new ATOM 549 N ARG A 35 -1.924 -15.296 1.285 1.00 0.00 N ATOM 550 CA ARG A 35 -2.290 -16.723 1.342 1.00 0.00 C ATOM 551 C ARG A 35 -1.109 -17.614 0.930 1.00 0.00 C ATOM 552 O ARG A 35 -1.100 -18.798 1.259 1.00 0.00 O ATOM 553 CB ARG A 35 -3.536 -16.962 0.458 1.00 0.00 C ATOM 554 CG ARG A 35 -4.049 -18.418 0.487 1.00 0.00 C ATOM 555 CD ARG A 35 -3.518 -19.267 -0.682 1.00 0.00 C ATOM 556 NE ARG A 35 -3.838 -20.700 -0.515 1.00 0.00 N ATOM 557 CZ ARG A 35 -3.251 -21.566 0.301 1.00 0.00 C ATOM 558 NH1 ARG A 35 -2.261 -21.248 1.102 1.00 0.00 N ATOM 559 NH2 ARG A 35 -3.665 -22.812 0.345 1.00 0.00 N ATOM 0 H ARG A 35 -2.386 -14.799 0.524 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.537 -16.995 2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.336 -16.298 0.786 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.298 -16.691 -0.571 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.755 -18.882 1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.139 -18.414 0.460 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.947 -18.906 -1.617 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.438 -19.143 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.596 -21.065 -1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.905 -20.292 1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.848 -21.957 1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.438 -23.114 -0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.214 -23.478 0.972 1.00 0.00 H new ATOM 573 N TYR A 36 -0.147 -17.063 0.192 1.00 0.00 N ATOM 574 CA TYR A 36 1.069 -17.735 -0.251 1.00 0.00 C ATOM 575 C TYR A 36 2.157 -17.744 0.834 1.00 0.00 C ATOM 576 O TYR A 36 2.209 -16.903 1.721 1.00 0.00 O ATOM 577 CB TYR A 36 1.572 -17.028 -1.523 1.00 0.00 C ATOM 578 CG TYR A 36 0.988 -17.601 -2.800 1.00 0.00 C ATOM 579 CD1 TYR A 36 -0.341 -17.319 -3.178 1.00 0.00 C ATOM 580 CD2 TYR A 36 1.785 -18.438 -3.608 1.00 0.00 C ATOM 581 CE1 TYR A 36 -0.875 -17.879 -4.357 1.00 0.00 C ATOM 582 CE2 TYR A 36 1.256 -18.999 -4.784 1.00 0.00 C ATOM 583 CZ TYR A 36 -0.078 -18.727 -5.159 1.00 0.00 C ATOM 584 OH TYR A 36 -0.587 -19.295 -6.286 1.00 0.00 O ATOM 0 H TYR A 36 -0.198 -16.095 -0.126 1.00 0.00 H new ATOM 0 HA TYR A 36 0.839 -18.780 -0.461 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.325 -15.968 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 36 2.659 -17.100 -1.565 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.951 -16.673 -2.564 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.805 -18.649 -3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.892 -17.660 -4.647 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.870 -19.638 -5.401 1.00 0.00 H new ATOM 0 HH TYR A 36 0.101 -19.847 -6.714 1.00 0.00 H new HETATM 594 N NH2 A 37 3.097 -18.671 0.755 1.00 0.00 N TER 597 NH2 A 37