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 Set 1.1: A 11 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Set 1.2: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -147:sc= 0 (180deg=-0.494) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.608 USER MOD Single : A 16 GLN : amide:sc= -0.0828 K(o=-0.083,f=-1.7) 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 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl -148:sc= 0 (180deg=-0.128) USER MOD Single : A 32 THR OG1 : rot 73:sc= 0.263 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.850 29.395 -5.535 1.00 0.00 N ATOM 2 CA ALA A 1 3.670 28.111 -4.813 1.00 0.00 C ATOM 3 C ALA A 1 3.260 28.381 -3.359 1.00 0.00 C ATOM 4 O ALA A 1 4.111 28.357 -2.472 1.00 0.00 O ATOM 5 CB ALA A 1 4.933 27.242 -4.917 1.00 0.00 C ATOM 0 H1 ALA A 1 3.575 29.275 -6.531 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.254 30.126 -5.097 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.847 29.685 -5.484 1.00 0.00 H new ATOM 0 HA ALA A 1 2.865 27.545 -5.281 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.776 26.307 -4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.142 27.028 -5.965 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.778 27.774 -4.480 1.00 0.00 H new ATOM 13 N PRO A 2 1.980 28.715 -3.113 1.00 0.00 N ATOM 14 CA PRO A 2 1.480 28.997 -1.769 1.00 0.00 C ATOM 15 C PRO A 2 1.274 27.713 -0.942 1.00 0.00 C ATOM 16 O PRO A 2 1.006 26.646 -1.495 1.00 0.00 O ATOM 17 CB PRO A 2 0.174 29.756 -2.003 1.00 0.00 C ATOM 18 CG PRO A 2 -0.326 29.294 -3.374 1.00 0.00 C ATOM 19 CD PRO A 2 0.920 28.813 -4.109 1.00 0.00 C ATOM 0 HA PRO A 2 2.189 29.579 -1.180 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.555 29.533 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.338 30.834 -1.987 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.060 28.494 -3.277 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.811 30.108 -3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.742 27.847 -4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.196 29.509 -4.901 1.00 0.00 H new ATOM 27 N LEU A 3 1.360 27.825 0.393 1.00 0.00 N ATOM 28 CA LEU A 3 1.314 26.703 1.341 1.00 0.00 C ATOM 29 C LEU A 3 0.149 26.808 2.350 1.00 0.00 C ATOM 30 O LEU A 3 0.354 27.043 3.533 1.00 0.00 O ATOM 31 CB LEU A 3 2.698 26.510 2.001 1.00 0.00 C ATOM 32 CG LEU A 3 3.216 27.685 2.879 1.00 0.00 C ATOM 33 CD1 LEU A 3 3.457 27.237 4.332 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.506 28.272 2.299 1.00 0.00 C ATOM 0 H LEU A 3 1.467 28.728 0.856 1.00 0.00 H new ATOM 0 HA LEU A 3 1.092 25.794 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.660 25.613 2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.429 26.324 1.214 1.00 0.00 H new ATOM 0 HG LEU A 3 2.444 28.454 2.878 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.818 28.082 4.918 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.523 26.872 4.760 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.200 26.440 4.348 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.849 29.092 2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.273 27.498 2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.316 28.644 1.292 1.00 0.00 H new ATOM 46 N GLU A 4 -1.082 26.620 1.865 1.00 0.00 N ATOM 47 CA GLU A 4 -2.358 26.782 2.599 1.00 0.00 C ATOM 48 C GLU A 4 -3.550 26.631 1.630 1.00 0.00 C ATOM 49 O GLU A 4 -4.410 25.777 1.874 1.00 0.00 O ATOM 50 CB GLU A 4 -2.467 28.144 3.348 1.00 0.00 C ATOM 51 CG GLU A 4 -2.383 28.081 4.892 1.00 0.00 C ATOM 52 CD GLU A 4 -3.653 28.615 5.616 1.00 0.00 C ATOM 53 OE1 GLU A 4 -3.810 29.865 5.684 1.00 0.00 O ATOM 54 OE2 GLU A 4 -4.456 27.789 6.131 1.00 0.00 O ATOM 0 H GLU A 4 -1.232 26.335 0.897 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.381 25.997 3.355 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.673 28.798 2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.413 28.611 3.075 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.212 27.048 5.195 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.519 28.657 5.223 1.00 0.00 H new ATOM 61 N PRO A 5 -3.630 27.388 0.511 1.00 0.00 N ATOM 62 CA PRO A 5 -4.704 27.266 -0.474 1.00 0.00 C ATOM 63 C PRO A 5 -4.484 26.048 -1.383 1.00 0.00 C ATOM 64 O PRO A 5 -4.307 26.157 -2.596 1.00 0.00 O ATOM 65 CB PRO A 5 -4.736 28.612 -1.208 1.00 0.00 C ATOM 66 CG PRO A 5 -3.299 29.110 -1.136 1.00 0.00 C ATOM 67 CD PRO A 5 -2.684 28.408 0.074 1.00 0.00 C ATOM 0 HA PRO A 5 -5.678 27.075 -0.023 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.066 28.495 -2.240 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.424 29.310 -0.731 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.754 28.869 -2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.264 30.193 -1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.727 27.957 -0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.491 29.122 0.875 1.00 0.00 H new ATOM 75 N VAL A 6 -4.519 24.871 -0.757 1.00 0.00 N ATOM 76 CA VAL A 6 -4.435 23.539 -1.379 1.00 0.00 C ATOM 77 C VAL A 6 -5.752 22.775 -1.298 1.00 0.00 C ATOM 78 O VAL A 6 -5.880 21.778 -1.996 1.00 0.00 O ATOM 79 CB VAL A 6 -3.272 22.706 -0.791 1.00 0.00 C ATOM 80 CG1 VAL A 6 -1.973 22.985 -1.562 1.00 0.00 C ATOM 81 CG2 VAL A 6 -3.050 22.922 0.714 1.00 0.00 C ATOM 0 H VAL A 6 -4.612 24.813 0.257 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.226 23.706 -2.436 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.561 21.662 -0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.163 22.392 -1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.107 22.718 -2.610 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.725 24.044 -1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.218 22.304 1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.822 23.971 0.901 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.953 22.644 1.258 1.00 0.00 H new ATOM 91 N TYR A 7 -6.732 23.268 -0.527 1.00 0.00 N ATOM 92 CA TYR A 7 -8.066 22.684 -0.345 1.00 0.00 C ATOM 93 C TYR A 7 -7.982 21.208 0.123 1.00 0.00 C ATOM 94 O TYR A 7 -8.059 20.289 -0.692 1.00 0.00 O ATOM 95 CB TYR A 7 -8.895 22.896 -1.627 1.00 0.00 C ATOM 96 CG TYR A 7 -10.405 22.802 -1.463 1.00 0.00 C ATOM 97 CD1 TYR A 7 -11.013 21.598 -1.045 1.00 0.00 C ATOM 98 CD2 TYR A 7 -11.214 23.915 -1.755 1.00 0.00 C ATOM 99 CE1 TYR A 7 -12.408 21.523 -0.900 1.00 0.00 C ATOM 100 CE2 TYR A 7 -12.615 23.842 -1.630 1.00 0.00 C ATOM 101 CZ TYR A 7 -13.216 22.636 -1.196 1.00 0.00 C ATOM 102 OH TYR A 7 -14.565 22.537 -1.065 1.00 0.00 O ATOM 0 H TYR A 7 -6.609 24.125 0.012 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.590 23.197 0.461 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.653 23.877 -2.035 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.582 22.158 -2.365 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.403 20.732 -0.836 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.755 24.837 -2.079 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.863 20.605 -0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.227 24.701 -1.864 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.981 23.391 -1.306 1.00 0.00 H new ATOM 112 N PRO A 8 -7.813 20.951 1.435 1.00 0.00 N ATOM 113 CA PRO A 8 -7.741 19.586 1.940 1.00 0.00 C ATOM 114 C PRO A 8 -9.101 18.880 1.820 1.00 0.00 C ATOM 115 O PRO A 8 -10.154 19.495 1.978 1.00 0.00 O ATOM 116 CB PRO A 8 -7.256 19.706 3.386 1.00 0.00 C ATOM 117 CG PRO A 8 -7.615 21.130 3.819 1.00 0.00 C ATOM 118 CD PRO A 8 -7.805 21.921 2.523 1.00 0.00 C ATOM 0 HA PRO A 8 -7.055 18.968 1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.740 18.967 4.025 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.182 19.533 3.456 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.524 21.139 4.420 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.824 21.564 4.431 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.739 22.483 2.547 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.001 22.644 2.390 1.00 0.00 H new ATOM 126 N GLY A 9 -9.066 17.576 1.547 1.00 0.00 N ATOM 127 CA GLY A 9 -10.250 16.723 1.364 1.00 0.00 C ATOM 128 C GLY A 9 -9.992 15.614 0.353 1.00 0.00 C ATOM 129 O GLY A 9 -9.867 14.457 0.737 1.00 0.00 O ATOM 0 H GLY A 9 -8.190 17.065 1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.535 16.285 2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.090 17.332 1.030 1.00 0.00 H new ATOM 133 N ASP A 10 -9.859 15.991 -0.925 1.00 0.00 N ATOM 134 CA ASP A 10 -9.613 15.096 -2.058 1.00 0.00 C ATOM 135 C ASP A 10 -8.516 15.680 -2.958 1.00 0.00 C ATOM 136 O ASP A 10 -8.639 16.818 -3.413 1.00 0.00 O ATOM 137 CB ASP A 10 -10.917 14.893 -2.854 1.00 0.00 C ATOM 138 CG ASP A 10 -11.862 13.887 -2.173 1.00 0.00 C ATOM 139 OD1 ASP A 10 -11.436 12.715 -2.050 1.00 0.00 O ATOM 140 OD2 ASP A 10 -12.990 14.293 -1.805 1.00 0.00 O ATOM 0 H ASP A 10 -9.923 16.969 -1.207 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.276 14.128 -1.687 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.426 15.850 -2.964 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.677 14.542 -3.858 1.00 0.00 H new ATOM 145 N ASN A 11 -7.466 14.897 -3.247 1.00 0.00 N ATOM 146 CA ASN A 11 -6.340 15.246 -4.136 1.00 0.00 C ATOM 147 C ASN A 11 -5.642 16.576 -3.788 1.00 0.00 C ATOM 148 O ASN A 11 -5.679 17.551 -4.536 1.00 0.00 O ATOM 149 CB ASN A 11 -6.779 15.212 -5.610 1.00 0.00 C ATOM 150 CG ASN A 11 -7.571 13.983 -5.981 1.00 0.00 C ATOM 151 OD1 ASN A 11 -7.020 12.929 -6.253 1.00 0.00 O ATOM 152 ND2 ASN A 11 -8.886 14.085 -5.984 1.00 0.00 N ATOM 0 H ASN A 11 -7.371 13.961 -2.852 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.584 14.479 -3.970 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.379 16.097 -5.821 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.894 15.268 -6.244 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.460 13.274 -6.216 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.329 14.974 -5.754 1.00 0.00 H new ATOM 159 N ALA A 12 -4.932 16.591 -2.665 1.00 0.00 N ATOM 160 CA ALA A 12 -4.245 17.767 -2.140 1.00 0.00 C ATOM 161 C ALA A 12 -3.079 17.299 -1.275 1.00 0.00 C ATOM 162 O ALA A 12 -3.163 16.200 -0.735 1.00 0.00 O ATOM 163 CB ALA A 12 -5.255 18.574 -1.316 1.00 0.00 C ATOM 0 H ALA A 12 -4.815 15.764 -2.079 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.853 18.396 -2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.768 19.461 -0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.086 18.876 -1.953 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.630 17.960 -0.497 1.00 0.00 H new ATOM 169 N THR A 13 -2.052 18.148 -1.121 1.00 0.00 N ATOM 170 CA THR A 13 -0.791 17.945 -0.380 1.00 0.00 C ATOM 171 C THR A 13 -0.006 16.658 -0.757 1.00 0.00 C ATOM 172 O THR A 13 -0.578 15.584 -0.949 1.00 0.00 O ATOM 173 CB THR A 13 -1.021 18.095 1.141 1.00 0.00 C ATOM 174 OG1 THR A 13 0.195 18.169 1.843 1.00 0.00 O ATOM 175 CG2 THR A 13 -1.816 16.974 1.808 1.00 0.00 C ATOM 0 H THR A 13 -2.082 19.074 -1.547 1.00 0.00 H new ATOM 0 HA THR A 13 -0.122 18.743 -0.702 1.00 0.00 H new ATOM 0 HB THR A 13 -1.604 19.014 1.198 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.014 18.265 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.916 17.183 2.873 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.806 16.911 1.356 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.294 16.027 1.672 1.00 0.00 H new ATOM 183 N PRO A 14 1.340 16.706 -0.832 1.00 0.00 N ATOM 184 CA PRO A 14 2.104 15.511 -1.156 1.00 0.00 C ATOM 185 C PRO A 14 1.990 14.452 -0.050 1.00 0.00 C ATOM 186 O PRO A 14 2.135 13.258 -0.337 1.00 0.00 O ATOM 187 CB PRO A 14 3.538 15.966 -1.418 1.00 0.00 C ATOM 188 CG PRO A 14 3.655 17.347 -0.762 1.00 0.00 C ATOM 189 CD PRO A 14 2.222 17.817 -0.507 1.00 0.00 C ATOM 0 HA PRO A 14 1.713 15.016 -2.045 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.256 15.266 -0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.743 16.020 -2.487 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.218 17.290 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.184 18.044 -1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.095 18.117 0.533 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.987 18.687 -1.121 1.00 0.00 H new ATOM 197 N GLU A 15 1.642 14.842 1.187 1.00 0.00 N ATOM 198 CA GLU A 15 1.503 13.906 2.317 1.00 0.00 C ATOM 199 C GLU A 15 0.240 13.049 2.235 1.00 0.00 C ATOM 200 O GLU A 15 0.190 11.995 2.870 1.00 0.00 O ATOM 201 CB GLU A 15 1.559 14.665 3.672 1.00 0.00 C ATOM 202 CG GLU A 15 2.455 13.959 4.728 1.00 0.00 C ATOM 203 CD GLU A 15 1.763 13.547 6.043 1.00 0.00 C ATOM 204 OE1 GLU A 15 1.113 14.433 6.636 1.00 0.00 O ATOM 205 OE2 GLU A 15 1.969 12.380 6.499 1.00 0.00 O ATOM 0 H GLU A 15 1.449 15.813 1.433 1.00 0.00 H new ATOM 0 HA GLU A 15 2.349 13.222 2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.934 15.674 3.502 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.549 14.764 4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.883 13.066 4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.285 14.622 4.971 1.00 0.00 H new ATOM 212 N GLN A 16 -0.734 13.447 1.408 1.00 0.00 N ATOM 213 CA GLN A 16 -1.954 12.690 1.135 1.00 0.00 C ATOM 214 C GLN A 16 -1.857 11.987 -0.218 1.00 0.00 C ATOM 215 O GLN A 16 -2.283 10.846 -0.342 1.00 0.00 O ATOM 216 CB GLN A 16 -3.178 13.626 1.188 1.00 0.00 C ATOM 217 CG GLN A 16 -4.451 12.948 1.700 1.00 0.00 C ATOM 218 CD GLN A 16 -4.422 12.661 3.203 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.403 12.695 3.875 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.563 12.380 3.793 1.00 0.00 N ATOM 0 H GLN A 16 -0.691 14.329 0.898 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.074 11.924 1.901 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.947 14.476 1.830 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.365 14.022 0.190 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.308 13.583 1.475 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.598 12.012 1.161 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.424 12.347 3.248 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.587 12.195 4.796 1.00 0.00 H new ATOM 229 N MET A 17 -1.238 12.620 -1.222 1.00 0.00 N ATOM 230 CA MET A 17 -1.033 12.046 -2.549 1.00 0.00 C ATOM 231 C MET A 17 -0.048 10.871 -2.499 1.00 0.00 C ATOM 232 O MET A 17 -0.308 9.824 -3.095 1.00 0.00 O ATOM 233 CB MET A 17 -0.558 13.145 -3.508 1.00 0.00 C ATOM 234 CG MET A 17 -1.677 13.590 -4.456 1.00 0.00 C ATOM 235 SD MET A 17 -1.740 12.625 -5.990 1.00 0.00 S ATOM 236 CE MET A 17 -3.331 13.171 -6.665 1.00 0.00 C ATOM 0 H MET A 17 -0.860 13.563 -1.129 1.00 0.00 H new ATOM 0 HA MET A 17 -1.978 11.646 -2.917 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.205 14.002 -2.934 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.289 12.780 -4.090 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.635 13.506 -3.942 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.539 14.643 -4.702 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.517 12.666 -7.613 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.127 12.927 -5.962 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.307 14.249 -6.827 1.00 0.00 H new ATOM 245 N ALA A 18 1.042 10.996 -1.724 1.00 0.00 N ATOM 246 CA ALA A 18 1.961 9.884 -1.518 1.00 0.00 C ATOM 247 C ALA A 18 1.326 8.763 -0.685 1.00 0.00 C ATOM 248 O ALA A 18 1.702 7.592 -0.834 1.00 0.00 O ATOM 249 CB ALA A 18 3.244 10.414 -0.868 1.00 0.00 C ATOM 0 H ALA A 18 1.300 11.854 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 18 2.204 9.441 -2.484 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.939 9.589 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.704 11.155 -1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.003 10.875 0.090 1.00 0.00 H new ATOM 255 N ARG A 19 0.337 9.095 0.159 1.00 0.00 N ATOM 256 CA ARG A 19 -0.402 8.126 0.969 1.00 0.00 C ATOM 257 C ARG A 19 -1.433 7.362 0.145 1.00 0.00 C ATOM 258 O ARG A 19 -1.433 6.145 0.207 1.00 0.00 O ATOM 259 CB ARG A 19 -1.077 8.779 2.186 1.00 0.00 C ATOM 260 CG ARG A 19 -0.763 8.036 3.497 1.00 0.00 C ATOM 261 CD ARG A 19 0.372 8.699 4.290 1.00 0.00 C ATOM 262 NE ARG A 19 1.658 8.696 3.565 1.00 0.00 N ATOM 263 CZ ARG A 19 2.818 9.142 4.040 1.00 0.00 C ATOM 264 NH1 ARG A 19 2.914 9.700 5.224 1.00 0.00 N ATOM 265 NH2 ARG A 19 3.915 9.038 3.323 1.00 0.00 N ATOM 0 H ARG A 19 0.027 10.057 0.297 1.00 0.00 H new ATOM 0 HA ARG A 19 0.338 7.415 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.747 9.814 2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.156 8.800 2.032 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.661 8.000 4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.490 7.005 3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.094 9.727 4.522 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.495 8.180 5.241 1.00 0.00 H new ATOM 0 HE ARG A 19 1.657 8.319 2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.084 9.802 5.809 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.818 10.032 5.560 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.880 8.613 2.396 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.801 9.382 3.693 1.00 0.00 H new ATOM 279 N TYR A 20 -2.258 8.056 -0.647 1.00 0.00 N ATOM 280 CA TYR A 20 -3.265 7.482 -1.540 1.00 0.00 C ATOM 281 C TYR A 20 -2.662 6.365 -2.399 1.00 0.00 C ATOM 282 O TYR A 20 -3.184 5.252 -2.443 1.00 0.00 O ATOM 283 CB TYR A 20 -3.841 8.625 -2.408 1.00 0.00 C ATOM 284 CG TYR A 20 -5.178 9.191 -1.959 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.298 8.346 -1.834 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.325 10.578 -1.714 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.549 8.865 -1.455 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.578 11.107 -1.337 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.697 10.251 -1.207 1.00 0.00 C ATOM 290 OH TYR A 20 -8.911 10.736 -0.821 1.00 0.00 O ATOM 0 H TYR A 20 -2.240 9.075 -0.683 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.068 7.026 -0.961 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.115 9.437 -2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.947 8.261 -3.430 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.195 7.289 -2.031 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.474 11.235 -1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.398 8.205 -1.353 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.683 12.165 -1.148 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.849 11.705 -0.689 1.00 0.00 H new ATOM 300 N TYR A 21 -1.516 6.636 -3.028 1.00 0.00 N ATOM 301 CA TYR A 21 -0.779 5.665 -3.828 1.00 0.00 C ATOM 302 C TYR A 21 -0.184 4.532 -2.986 1.00 0.00 C ATOM 303 O TYR A 21 -0.306 3.356 -3.354 1.00 0.00 O ATOM 304 CB TYR A 21 0.312 6.427 -4.592 1.00 0.00 C ATOM 305 CG TYR A 21 1.062 5.549 -5.576 1.00 0.00 C ATOM 306 CD1 TYR A 21 2.138 4.768 -5.129 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.659 5.509 -6.924 1.00 0.00 C ATOM 308 CE1 TYR A 21 2.802 3.907 -6.023 1.00 0.00 C ATOM 309 CE2 TYR A 21 1.329 4.668 -7.827 1.00 0.00 C ATOM 310 CZ TYR A 21 2.397 3.857 -7.376 1.00 0.00 C ATOM 311 OH TYR A 21 3.038 3.028 -8.239 1.00 0.00 O ATOM 0 H TYR A 21 -1.070 7.553 -2.993 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.464 5.177 -4.521 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.141 7.261 -5.128 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.019 6.852 -3.879 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.457 4.827 -4.099 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.163 6.123 -7.263 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.616 3.288 -5.677 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.030 4.640 -8.864 1.00 0.00 H new ATOM 0 HH TYR A 21 2.639 3.111 -9.130 1.00 0.00 H new ATOM 321 N SER A 22 0.453 4.835 -1.846 1.00 0.00 N ATOM 322 CA SER A 22 1.017 3.814 -0.954 1.00 0.00 C ATOM 323 C SER A 22 -0.062 2.884 -0.392 1.00 0.00 C ATOM 324 O SER A 22 0.147 1.675 -0.291 1.00 0.00 O ATOM 325 CB SER A 22 1.798 4.454 0.200 1.00 0.00 C ATOM 326 OG SER A 22 3.181 4.443 -0.098 1.00 0.00 O ATOM 0 H SER A 22 0.591 5.791 -1.518 1.00 0.00 H new ATOM 0 HA SER A 22 1.701 3.218 -1.558 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.458 5.477 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.611 3.909 1.125 1.00 0.00 H new ATOM 0 HG SER A 22 3.678 4.854 0.640 1.00 0.00 H new ATOM 332 N ALA A 23 -1.232 3.446 -0.068 1.00 0.00 N ATOM 333 CA ALA A 23 -2.405 2.700 0.352 1.00 0.00 C ATOM 334 C ALA A 23 -2.877 1.777 -0.763 1.00 0.00 C ATOM 335 O ALA A 23 -3.163 0.623 -0.468 1.00 0.00 O ATOM 336 CB ALA A 23 -3.516 3.667 0.788 1.00 0.00 C ATOM 0 H ALA A 23 -1.384 4.454 -0.094 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.143 2.077 1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.391 3.098 1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.162 4.276 1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.784 4.314 -0.047 1.00 0.00 H new ATOM 342 N LEU A 24 -2.881 2.228 -2.030 1.00 0.00 N ATOM 343 CA LEU A 24 -3.172 1.367 -3.175 1.00 0.00 C ATOM 344 C LEU A 24 -2.232 0.158 -3.210 1.00 0.00 C ATOM 345 O LEU A 24 -2.709 -0.978 -3.303 1.00 0.00 O ATOM 346 CB LEU A 24 -3.132 2.156 -4.503 1.00 0.00 C ATOM 347 CG LEU A 24 -4.524 2.400 -5.112 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.407 3.349 -6.309 1.00 0.00 C ATOM 349 CD2 LEU A 24 -5.176 1.099 -5.605 1.00 0.00 C ATOM 0 H LEU A 24 -2.683 3.196 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.188 0.991 -3.055 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.645 3.116 -4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.520 1.612 -5.222 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.144 2.830 -4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.395 3.519 -6.737 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.986 4.299 -5.980 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.757 2.905 -7.063 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.156 1.320 -6.027 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.547 0.644 -6.370 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.288 0.409 -4.769 1.00 0.00 H new ATOM 361 N ARG A 25 -0.914 0.365 -3.075 1.00 0.00 N ATOM 362 CA ARG A 25 0.061 -0.739 -3.052 1.00 0.00 C ATOM 363 C ARG A 25 -0.253 -1.757 -1.962 1.00 0.00 C ATOM 364 O ARG A 25 -0.350 -2.947 -2.256 1.00 0.00 O ATOM 365 CB ARG A 25 1.497 -0.192 -2.909 1.00 0.00 C ATOM 366 CG ARG A 25 2.512 -1.000 -3.736 1.00 0.00 C ATOM 367 CD ARG A 25 2.188 -0.884 -5.233 1.00 0.00 C ATOM 368 NE ARG A 25 3.387 -0.985 -6.081 1.00 0.00 N ATOM 369 CZ ARG A 25 3.505 -0.488 -7.307 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.484 0.071 -7.918 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.657 -0.509 -7.938 1.00 0.00 N ATOM 0 H ARG A 25 -0.496 1.290 -2.980 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.014 -1.263 -4.005 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.520 0.850 -3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.789 -0.212 -1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.521 -0.634 -3.545 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.490 -2.046 -3.432 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.484 -1.669 -5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.694 0.069 -5.421 1.00 0.00 H new ATOM 0 HE ARG A 25 4.193 -1.477 -5.696 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.579 0.129 -7.450 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.596 0.446 -8.860 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.478 -0.911 -7.487 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.730 -0.123 -8.879 1.00 0.00 H new ATOM 385 N ARG A 26 -0.439 -1.293 -0.718 1.00 0.00 N ATOM 386 CA ARG A 26 -0.792 -2.157 0.414 1.00 0.00 C ATOM 387 C ARG A 26 -2.139 -2.842 0.191 1.00 0.00 C ATOM 388 O ARG A 26 -2.229 -4.044 0.401 1.00 0.00 O ATOM 389 CB ARG A 26 -0.802 -1.361 1.726 1.00 0.00 C ATOM 390 CG ARG A 26 -0.761 -2.287 2.957 1.00 0.00 C ATOM 391 CD ARG A 26 -1.720 -1.864 4.086 1.00 0.00 C ATOM 392 NE ARG A 26 -1.050 -1.789 5.405 1.00 0.00 N ATOM 393 CZ ARG A 26 -1.636 -1.747 6.603 1.00 0.00 C ATOM 394 NH1 ARG A 26 -2.938 -1.810 6.735 1.00 0.00 N ATOM 395 NH2 ARG A 26 -0.933 -1.630 7.708 1.00 0.00 N ATOM 0 H ARG A 26 -0.349 -0.308 -0.470 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.030 -2.933 0.488 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.055 -0.687 1.749 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.697 -0.740 1.768 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.008 -3.302 2.645 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.256 -2.312 3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.151 -0.892 3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.545 -2.574 4.142 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.030 -1.767 5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.531 -1.893 5.909 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.359 -1.776 7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.084 -1.569 7.661 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.405 -1.600 8.612 1.00 0.00 H new ATOM 409 N TYR A 27 -3.163 -2.106 -0.240 1.00 0.00 N ATOM 410 CA TYR A 27 -4.513 -2.588 -0.531 1.00 0.00 C ATOM 411 C TYR A 27 -4.489 -3.724 -1.551 1.00 0.00 C ATOM 412 O TYR A 27 -5.052 -4.789 -1.291 1.00 0.00 O ATOM 413 CB TYR A 27 -5.367 -1.406 -1.020 1.00 0.00 C ATOM 414 CG TYR A 27 -6.810 -1.726 -1.353 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.659 -2.226 -0.352 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.315 -1.476 -2.645 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.008 -2.507 -0.644 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.664 -1.737 -2.940 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.513 -2.267 -1.938 1.00 0.00 C ATOM 420 OH TYR A 27 -10.804 -2.574 -2.227 1.00 0.00 O ATOM 0 H TYR A 27 -3.068 -1.104 -0.404 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.956 -2.997 0.377 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.354 -0.632 -0.253 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.895 -0.984 -1.907 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.277 -2.395 0.644 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.663 -1.083 -3.411 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.655 -2.906 0.123 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.052 -1.534 -3.927 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.993 -2.346 -3.161 1.00 0.00 H new ATOM 430 N ILE A 28 -3.776 -3.539 -2.666 1.00 0.00 N ATOM 431 CA ILE A 28 -3.560 -4.584 -3.673 1.00 0.00 C ATOM 432 C ILE A 28 -2.820 -5.778 -3.050 1.00 0.00 C ATOM 433 O ILE A 28 -3.266 -6.916 -3.213 1.00 0.00 O ATOM 434 CB ILE A 28 -2.825 -3.998 -4.899 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.679 -2.902 -5.591 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.438 -5.079 -5.930 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.821 -1.993 -6.479 1.00 0.00 C ATOM 0 H ILE A 28 -3.328 -2.652 -2.898 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.521 -4.957 -4.027 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.905 -3.554 -4.519 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.456 -3.372 -6.194 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.183 -2.301 -4.834 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.924 -4.613 -6.771 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.778 -5.809 -5.461 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.338 -5.580 -6.287 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.454 -1.239 -6.946 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.061 -1.503 -5.871 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.338 -2.591 -7.252 1.00 0.00 H new ATOM 448 N ASN A 29 -1.746 -5.551 -2.280 1.00 0.00 N ATOM 449 CA ASN A 29 -1.054 -6.631 -1.561 1.00 0.00 C ATOM 450 C ASN A 29 -2.009 -7.430 -0.660 1.00 0.00 C ATOM 451 O ASN A 29 -1.989 -8.658 -0.669 1.00 0.00 O ATOM 452 CB ASN A 29 0.127 -6.054 -0.746 1.00 0.00 C ATOM 453 CG ASN A 29 1.411 -6.809 -1.030 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.916 -7.562 -0.209 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.956 -6.617 -2.218 1.00 0.00 N ATOM 0 H ASN A 29 -1.337 -4.627 -2.139 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.664 -7.329 -2.302 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.260 -5.000 -0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.102 -6.108 0.318 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.818 -7.102 -2.468 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.515 -5.984 -2.885 1.00 0.00 H new ATOM 462 N MET A 30 -2.864 -6.727 0.087 1.00 0.00 N ATOM 463 CA MET A 30 -3.869 -7.300 0.975 1.00 0.00 C ATOM 464 C MET A 30 -4.967 -8.037 0.202 1.00 0.00 C ATOM 465 O MET A 30 -5.433 -9.076 0.660 1.00 0.00 O ATOM 466 CB MET A 30 -4.459 -6.174 1.857 1.00 0.00 C ATOM 467 CG MET A 30 -4.444 -6.510 3.354 1.00 0.00 C ATOM 468 SD MET A 30 -6.042 -7.029 4.036 1.00 0.00 S ATOM 469 CE MET A 30 -6.911 -5.433 3.978 1.00 0.00 C ATOM 0 H MET A 30 -2.873 -5.707 0.087 1.00 0.00 H new ATOM 0 HA MET A 30 -3.391 -8.047 1.610 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.894 -5.257 1.691 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.485 -5.977 1.546 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.717 -7.304 3.526 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.097 -5.635 3.904 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.619 -5.374 4.805 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.188 -4.622 4.061 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.448 -5.345 3.034 1.00 0.00 H new ATOM 478 N LEU A 31 -5.354 -7.570 -0.989 1.00 0.00 N ATOM 479 CA LEU A 31 -6.292 -8.251 -1.869 1.00 0.00 C ATOM 480 C LEU A 31 -5.735 -9.581 -2.415 1.00 0.00 C ATOM 481 O LEU A 31 -6.497 -10.504 -2.674 1.00 0.00 O ATOM 482 CB LEU A 31 -6.673 -7.293 -3.003 1.00 0.00 C ATOM 483 CG LEU A 31 -7.734 -6.240 -2.619 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.831 -5.191 -3.733 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.102 -6.892 -2.393 1.00 0.00 C ATOM 0 H LEU A 31 -5.013 -6.688 -1.371 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.179 -8.521 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.775 -6.778 -3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.046 -7.876 -3.845 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.431 -5.763 -1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.579 -4.445 -3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.864 -4.705 -3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.119 -5.676 -4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.830 -6.127 -2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.422 -7.392 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.028 -7.622 -1.587 1.00 0.00 H new ATOM 497 N THR A 32 -4.410 -9.701 -2.527 1.00 0.00 N ATOM 498 CA THR A 32 -3.712 -10.929 -2.919 1.00 0.00 C ATOM 499 C THR A 32 -3.409 -11.840 -1.706 1.00 0.00 C ATOM 500 O THR A 32 -2.686 -12.825 -1.843 1.00 0.00 O ATOM 501 CB THR A 32 -2.460 -10.603 -3.765 1.00 0.00 C ATOM 502 OG1 THR A 32 -2.746 -9.579 -4.693 1.00 0.00 O ATOM 503 CG2 THR A 32 -1.954 -11.751 -4.647 1.00 0.00 C ATOM 0 H THR A 32 -3.775 -8.925 -2.342 1.00 0.00 H new ATOM 0 HA THR A 32 -4.380 -11.509 -3.555 1.00 0.00 H new ATOM 0 HB THR A 32 -1.712 -10.347 -3.014 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.816 -8.722 -4.223 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.074 -11.424 -5.200 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.692 -12.603 -4.020 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.736 -12.043 -5.348 1.00 0.00 H new ATOM 511 N ARG A 33 -4.009 -11.605 -0.522 1.00 0.00 N ATOM 512 CA ARG A 33 -3.881 -12.488 0.651 1.00 0.00 C ATOM 513 C ARG A 33 -4.207 -13.967 0.353 1.00 0.00 C ATOM 514 O ARG A 33 -3.366 -14.812 0.643 1.00 0.00 O ATOM 515 CB ARG A 33 -4.758 -12.045 1.835 1.00 0.00 C ATOM 516 CG ARG A 33 -3.958 -11.619 3.075 1.00 0.00 C ATOM 517 CD ARG A 33 -4.669 -12.099 4.352 1.00 0.00 C ATOM 518 NE ARG A 33 -4.877 -11.014 5.325 1.00 0.00 N ATOM 519 CZ ARG A 33 -5.562 -11.121 6.457 1.00 0.00 C ATOM 520 NH1 ARG A 33 -6.151 -12.246 6.803 1.00 0.00 N ATOM 521 NH2 ARG A 33 -5.663 -10.093 7.262 1.00 0.00 N ATOM 0 H ARG A 33 -4.600 -10.791 -0.353 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.828 -12.402 0.917 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.388 -11.214 1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.424 -12.864 2.108 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.952 -12.037 3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.852 -10.534 3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.633 -12.533 4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.080 -12.890 4.816 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.461 -10.107 5.112 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.087 -13.063 6.196 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.671 -12.301 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.215 -9.209 7.019 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.190 -10.176 8.132 1.00 0.00 H new ATOM 535 N PRO A 34 -5.396 -14.298 -0.199 1.00 0.00 N ATOM 536 CA PRO A 34 -5.760 -15.672 -0.531 1.00 0.00 C ATOM 537 C PRO A 34 -5.082 -16.174 -1.815 1.00 0.00 C ATOM 538 O PRO A 34 -5.524 -17.162 -2.394 1.00 0.00 O ATOM 539 CB PRO A 34 -7.291 -15.677 -0.639 1.00 0.00 C ATOM 540 CG PRO A 34 -7.661 -14.244 -1.021 1.00 0.00 C ATOM 541 CD PRO A 34 -6.473 -13.388 -0.584 1.00 0.00 C ATOM 0 HA PRO A 34 -5.413 -16.364 0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.632 -16.388 -1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.753 -15.966 0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.835 -14.156 -2.093 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.577 -13.928 -0.522 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.152 -12.735 -1.395 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.750 -12.746 0.252 1.00 0.00 H new ATOM 549 N ARG A 35 -4.051 -15.462 -2.301 1.00 0.00 N ATOM 550 CA ARG A 35 -3.297 -15.712 -3.536 1.00 0.00 C ATOM 551 C ARG A 35 -4.067 -15.385 -4.820 1.00 0.00 C ATOM 552 O ARG A 35 -3.470 -15.391 -5.890 1.00 0.00 O ATOM 553 CB ARG A 35 -2.786 -17.160 -3.546 1.00 0.00 C ATOM 554 CG ARG A 35 -1.419 -17.322 -4.213 1.00 0.00 C ATOM 555 CD ARG A 35 -0.299 -16.832 -3.278 1.00 0.00 C ATOM 556 NE ARG A 35 1.010 -17.346 -3.718 1.00 0.00 N ATOM 557 CZ ARG A 35 1.467 -18.581 -3.555 1.00 0.00 C ATOM 558 NH1 ARG A 35 0.786 -19.492 -2.903 1.00 0.00 N ATOM 559 NH2 ARG A 35 2.627 -18.938 -4.053 1.00 0.00 N ATOM 0 H ARG A 35 -3.701 -14.642 -1.806 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.454 -15.021 -3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.725 -17.522 -2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.510 -17.789 -4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.255 -18.369 -4.469 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.394 -16.758 -5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.281 -15.742 -3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.500 -17.161 -2.258 1.00 0.00 H new ATOM 0 HE ARG A 35 1.626 -16.687 -4.195 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.123 -19.260 -2.503 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.166 -20.433 -2.795 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.189 -18.263 -4.572 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.967 -19.890 -3.921 1.00 0.00 H new ATOM 573 N TYR A 36 -5.358 -15.057 -4.700 1.00 0.00 N ATOM 574 CA TYR A 36 -6.278 -14.700 -5.778 1.00 0.00 C ATOM 575 C TYR A 36 -6.348 -15.775 -6.876 1.00 0.00 C ATOM 576 O TYR A 36 -5.857 -15.649 -7.987 1.00 0.00 O ATOM 577 CB TYR A 36 -5.944 -13.275 -6.273 1.00 0.00 C ATOM 578 CG TYR A 36 -7.139 -12.510 -6.800 1.00 0.00 C ATOM 579 CD1 TYR A 36 -7.655 -12.782 -8.080 1.00 0.00 C ATOM 580 CD2 TYR A 36 -7.744 -11.523 -5.995 1.00 0.00 C ATOM 581 CE1 TYR A 36 -8.792 -12.095 -8.549 1.00 0.00 C ATOM 582 CE2 TYR A 36 -8.865 -10.817 -6.467 1.00 0.00 C ATOM 583 CZ TYR A 36 -9.404 -11.117 -7.736 1.00 0.00 C ATOM 584 OH TYR A 36 -10.529 -10.472 -8.152 1.00 0.00 O ATOM 0 H TYR A 36 -5.814 -15.033 -3.788 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.300 -14.673 -5.399 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.498 -12.712 -5.453 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.193 -13.342 -7.060 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.177 -13.521 -8.706 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.346 -11.309 -5.014 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -9.194 -12.316 -9.527 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -9.313 -10.046 -5.858 1.00 0.00 H new ATOM 0 HH TYR A 36 -10.813 -9.833 -7.465 1.00 0.00 H new HETATM 594 N NH2 A 37 -6.989 -16.903 -6.593 1.00 0.00 N TER 597 NH2 A 37