USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 SER OG : rot -109:sc= 1.34 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -3.85 K(o=-2.5,f=-8.7!) USER MOD Set 2.1: A 25 THR OG1 : rot 180:sc= -0.56 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0.0169 USER MOD Single : A 1 ALA N :NH3+ -168:sc= -0.0172 (180deg=-0.174) USER MOD Single : A 2 MET CE :methyl 167:sc= 0 (180deg=-0.133) USER MOD Single : A 5 THR OG1 : rot -170:sc= -0.14 USER MOD Single : A 6 THR OG1 : rot 180:sc=0.000906 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= -2.24 (180deg=-2.42) USER MOD Single : A 16 LYS NZ :NH3+ -118:sc= -0.421 (180deg=-0.525) USER MOD Single : A 20 THR OG1 : rot 65:sc= 0.0572 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0938 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 42:sc= 0.086 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.155 1.135 2.565 1.00 0.00 N ATOM 2 CA ALA A 1 -18.512 0.571 2.344 1.00 0.00 C ATOM 3 C ALA A 1 -18.459 -0.948 2.215 1.00 0.00 C ATOM 4 O ALA A 1 -19.367 -1.651 2.660 1.00 0.00 O ATOM 5 CB ALA A 1 -19.142 1.183 1.102 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.236 2.132 2.850 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.674 0.598 3.315 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.605 1.070 1.685 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.126 0.817 3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -20.136 0.761 0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.222 2.263 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.520 0.965 0.234 1.00 0.00 H new ATOM 13 N MET A 2 -17.390 -1.448 1.605 1.00 0.00 N ATOM 14 CA MET A 2 -17.219 -2.884 1.417 1.00 0.00 C ATOM 15 C MET A 2 -16.161 -3.434 2.369 1.00 0.00 C ATOM 16 O MET A 2 -15.138 -2.795 2.612 1.00 0.00 O ATOM 17 CB MET A 2 -16.827 -3.187 -0.030 1.00 0.00 C ATOM 18 CG MET A 2 -17.719 -2.510 -1.057 1.00 0.00 C ATOM 19 SD MET A 2 -17.243 -0.799 -1.369 1.00 0.00 S ATOM 20 CE MET A 2 -15.796 -1.033 -2.397 1.00 0.00 C ATOM 0 H MET A 2 -16.629 -0.880 1.232 1.00 0.00 H new ATOM 0 HA MET A 2 -18.169 -3.370 1.638 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.796 -2.871 -0.192 1.00 0.00 H new ATOM 0 HB3 MET A 2 -16.859 -4.265 -0.188 1.00 0.00 H new ATOM 0 HG2 MET A 2 -17.681 -3.070 -1.991 1.00 0.00 H new ATOM 0 HG3 MET A 2 -18.752 -2.538 -0.710 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.522 -0.085 -2.860 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.968 -1.390 -1.784 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.016 -1.766 -3.173 1.00 0.00 H new ATOM 30 N ASP A 3 -16.415 -4.624 2.904 1.00 0.00 N ATOM 31 CA ASP A 3 -15.485 -5.260 3.829 1.00 0.00 C ATOM 32 C ASP A 3 -14.134 -5.500 3.162 1.00 0.00 C ATOM 33 O ASP A 3 -13.966 -5.249 1.969 1.00 0.00 O ATOM 34 CB ASP A 3 -16.060 -6.585 4.332 1.00 0.00 C ATOM 35 CG ASP A 3 -16.537 -7.476 3.202 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.891 -8.515 2.952 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.557 -7.134 2.567 1.00 0.00 O ATOM 0 H ASP A 3 -17.257 -5.167 2.713 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.339 -4.590 4.676 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.300 -7.111 4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.891 -6.384 5.008 1.00 0.00 H new ATOM 42 N CYS A 4 -13.174 -5.987 3.942 1.00 0.00 N ATOM 43 CA CYS A 4 -11.837 -6.261 3.427 1.00 0.00 C ATOM 44 C CYS A 4 -11.190 -4.990 2.887 1.00 0.00 C ATOM 45 O CYS A 4 -11.778 -3.909 2.942 1.00 0.00 O ATOM 46 CB CYS A 4 -11.898 -7.320 2.325 1.00 0.00 C ATOM 47 SG CYS A 4 -12.185 -9.013 2.934 1.00 0.00 S ATOM 0 H CYS A 4 -13.297 -6.200 4.932 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.230 -6.636 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.693 -7.057 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.963 -7.301 1.765 1.00 0.00 H new ATOM 52 N THR A 5 -9.977 -5.129 2.365 1.00 0.00 N ATOM 53 CA THR A 5 -9.246 -3.995 1.812 1.00 0.00 C ATOM 54 C THR A 5 -8.699 -4.330 0.427 1.00 0.00 C ATOM 55 O THR A 5 -7.815 -5.174 0.287 1.00 0.00 O ATOM 56 CB THR A 5 -8.101 -3.594 2.745 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.277 -4.164 4.030 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.970 -2.097 2.922 1.00 0.00 C ATOM 0 H THR A 5 -9.478 -6.017 2.313 1.00 0.00 H new ATOM 0 HA THR A 5 -9.936 -3.157 1.719 1.00 0.00 H new ATOM 0 HB THR A 5 -7.196 -3.968 2.268 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.629 -3.774 4.653 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.140 -1.881 3.595 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.783 -1.631 1.954 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.892 -1.698 3.345 1.00 0.00 H new ATOM 66 N THR A 6 -9.234 -3.665 -0.592 1.00 0.00 N ATOM 67 CA THR A 6 -8.799 -3.894 -1.966 1.00 0.00 C ATOM 68 C THR A 6 -8.115 -2.655 -2.534 1.00 0.00 C ATOM 69 O THR A 6 -8.647 -1.548 -2.454 1.00 0.00 O ATOM 70 CB THR A 6 -9.992 -4.279 -2.842 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.182 -3.677 -2.363 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.228 -5.773 -2.909 1.00 0.00 C ATOM 0 H THR A 6 -9.968 -2.964 -0.493 1.00 0.00 H new ATOM 0 HA THR A 6 -8.080 -4.713 -1.962 1.00 0.00 H new ATOM 0 HB THR A 6 -9.743 -3.921 -3.841 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.933 -3.934 -2.938 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.088 -5.977 -3.546 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.346 -6.262 -3.322 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.420 -6.156 -1.907 1.00 0.00 H new ATOM 80 N GLY A 7 -6.930 -2.849 -3.106 1.00 0.00 N ATOM 81 CA GLY A 7 -6.193 -1.738 -3.676 1.00 0.00 C ATOM 82 C GLY A 7 -4.710 -2.031 -3.816 1.00 0.00 C ATOM 83 O GLY A 7 -4.312 -3.190 -3.936 1.00 0.00 O ATOM 0 H GLY A 7 -6.468 -3.755 -3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.606 -1.497 -4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.328 -0.857 -3.048 1.00 0.00 H new ATOM 87 N PRO A 8 -3.860 -0.989 -3.813 1.00 0.00 N ATOM 88 CA PRO A 8 -2.412 -1.146 -3.952 1.00 0.00 C ATOM 89 C PRO A 8 -1.720 -1.528 -2.642 1.00 0.00 C ATOM 90 O PRO A 8 -0.877 -2.424 -2.617 1.00 0.00 O ATOM 91 CB PRO A 8 -1.966 0.241 -4.410 1.00 0.00 C ATOM 92 CG PRO A 8 -2.944 1.175 -3.781 1.00 0.00 C ATOM 93 CD PRO A 8 -4.251 0.429 -3.688 1.00 0.00 C ATOM 0 HA PRO A 8 -2.154 -1.953 -4.638 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.947 0.457 -4.088 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.981 0.324 -5.497 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.604 1.485 -2.793 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.056 2.080 -4.379 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.755 0.622 -2.741 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.938 0.726 -4.481 1.00 0.00 H new ATOM 101 N CYS A 9 -2.072 -0.840 -1.558 1.00 0.00 N ATOM 102 CA CYS A 9 -1.471 -1.110 -0.253 1.00 0.00 C ATOM 103 C CYS A 9 -2.315 -2.096 0.553 1.00 0.00 C ATOM 104 O CYS A 9 -2.618 -1.861 1.722 1.00 0.00 O ATOM 105 CB CYS A 9 -1.297 0.197 0.530 1.00 0.00 C ATOM 106 SG CYS A 9 -0.483 0.003 2.150 1.00 0.00 S ATOM 0 H CYS A 9 -2.768 -0.094 -1.557 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.493 -1.561 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.715 0.893 -0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.277 0.649 0.682 1.00 0.00 H new ATOM 111 N CYS A 10 -2.687 -3.205 -0.077 1.00 0.00 N ATOM 112 CA CYS A 10 -3.490 -4.224 0.590 1.00 0.00 C ATOM 113 C CYS A 10 -3.737 -5.414 -0.330 1.00 0.00 C ATOM 114 O CYS A 10 -4.000 -5.248 -1.521 1.00 0.00 O ATOM 115 CB CYS A 10 -4.826 -3.637 1.050 1.00 0.00 C ATOM 116 SG CYS A 10 -5.893 -3.062 -0.307 1.00 0.00 S ATOM 0 H CYS A 10 -2.447 -3.421 -1.044 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.934 -4.570 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.363 -4.391 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.631 -2.802 1.723 1.00 0.00 H new ATOM 121 N ARG A 11 -3.651 -6.614 0.232 1.00 0.00 N ATOM 122 CA ARG A 11 -3.866 -7.836 -0.533 1.00 0.00 C ATOM 123 C ARG A 11 -4.650 -8.855 0.286 1.00 0.00 C ATOM 124 O ARG A 11 -4.770 -8.727 1.504 1.00 0.00 O ATOM 125 CB ARG A 11 -2.527 -8.433 -0.968 1.00 0.00 C ATOM 126 CG ARG A 11 -2.562 -9.061 -2.352 1.00 0.00 C ATOM 127 CD ARG A 11 -2.057 -8.097 -3.414 1.00 0.00 C ATOM 128 NE ARG A 11 -0.617 -8.221 -3.626 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.032 -9.306 -4.129 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.760 -10.362 -4.471 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.284 -9.336 -4.289 1.00 0.00 N ATOM 0 H ARG A 11 -3.433 -6.767 1.217 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.447 -7.584 -1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.768 -7.651 -0.952 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.223 -9.188 -0.243 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.951 -9.964 -2.359 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.582 -9.364 -2.590 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.579 -8.285 -4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.293 -7.075 -3.118 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.025 -7.430 -3.374 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.773 -10.345 -4.349 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.307 -11.191 -4.856 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.848 -8.528 -4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.732 -10.167 -4.674 1.00 0.00 H new ATOM 145 N GLN A 12 -5.182 -9.869 -0.391 1.00 0.00 N ATOM 146 CA GLN A 12 -5.955 -10.913 0.274 1.00 0.00 C ATOM 147 C GLN A 12 -7.267 -10.359 0.817 1.00 0.00 C ATOM 148 O GLN A 12 -8.338 -10.624 0.272 1.00 0.00 O ATOM 149 CB GLN A 12 -5.140 -11.543 1.408 1.00 0.00 C ATOM 150 CG GLN A 12 -5.067 -13.060 1.333 1.00 0.00 C ATOM 151 CD GLN A 12 -4.752 -13.695 2.673 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.850 -13.255 3.385 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.498 -14.737 3.023 1.00 0.00 N ATOM 0 H GLN A 12 -5.092 -9.990 -1.400 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.186 -11.682 -0.464 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.129 -11.137 1.387 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.579 -11.255 2.363 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.017 -13.448 0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.304 -13.348 0.610 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.236 -15.068 2.401 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.333 -15.206 3.914 1.00 0.00 H new ATOM 162 N CYS A 13 -7.174 -9.590 1.895 1.00 0.00 N ATOM 163 CA CYS A 13 -8.353 -8.997 2.517 1.00 0.00 C ATOM 164 C CYS A 13 -7.971 -8.171 3.744 1.00 0.00 C ATOM 165 O CYS A 13 -8.709 -8.126 4.728 1.00 0.00 O ATOM 166 CB CYS A 13 -9.350 -10.092 2.912 1.00 0.00 C ATOM 167 SG CYS A 13 -10.855 -10.133 1.886 1.00 0.00 S ATOM 0 H CYS A 13 -6.294 -9.362 2.357 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.820 -8.332 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.854 -11.060 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.637 -9.948 3.954 1.00 0.00 H new ATOM 172 N LYS A 14 -6.815 -7.516 3.681 1.00 0.00 N ATOM 173 CA LYS A 14 -6.346 -6.694 4.789 1.00 0.00 C ATOM 174 C LYS A 14 -5.195 -5.798 4.348 1.00 0.00 C ATOM 175 O LYS A 14 -4.358 -6.200 3.539 1.00 0.00 O ATOM 176 CB LYS A 14 -5.902 -7.578 5.956 1.00 0.00 C ATOM 177 CG LYS A 14 -4.716 -8.470 5.626 1.00 0.00 C ATOM 178 CD LYS A 14 -4.116 -9.086 6.880 1.00 0.00 C ATOM 179 CE LYS A 14 -2.972 -8.244 7.421 1.00 0.00 C ATOM 180 NZ LYS A 14 -3.430 -6.895 7.853 1.00 0.00 N ATOM 0 H LYS A 14 -6.188 -7.539 2.876 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.172 -6.062 5.116 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.644 -6.944 6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.740 -8.202 6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.032 -9.261 4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.955 -7.888 5.106 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.888 -9.186 7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.756 -10.090 6.657 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.511 -8.758 8.264 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.205 -8.138 6.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.626 -6.365 8.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.816 -6.381 7.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.168 -6.995 8.579 1.00 0.00 H new ATOM 194 N LEU A 15 -5.159 -4.581 4.883 1.00 0.00 N ATOM 195 CA LEU A 15 -4.110 -3.626 4.542 1.00 0.00 C ATOM 196 C LEU A 15 -2.730 -4.277 4.618 1.00 0.00 C ATOM 197 O LEU A 15 -2.442 -5.045 5.535 1.00 0.00 O ATOM 198 CB LEU A 15 -4.192 -2.389 5.455 1.00 0.00 C ATOM 199 CG LEU A 15 -3.484 -2.483 6.816 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.816 -3.788 7.528 1.00 0.00 C ATOM 201 CD2 LEU A 15 -1.980 -2.327 6.650 1.00 0.00 C ATOM 0 H LEU A 15 -5.844 -4.233 5.554 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.264 -3.301 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.776 -1.539 4.914 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.244 -2.168 5.634 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.850 -1.666 7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.299 -3.821 8.487 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.892 -3.849 7.694 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.496 -4.629 6.914 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.497 -2.397 7.625 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.602 -3.117 6.001 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.762 -1.356 6.205 1.00 0.00 H new ATOM 213 N LYS A 16 -1.884 -3.973 3.639 1.00 0.00 N ATOM 214 CA LYS A 16 -0.541 -4.536 3.592 1.00 0.00 C ATOM 215 C LYS A 16 0.322 -3.979 4.724 1.00 0.00 C ATOM 216 O LYS A 16 0.199 -2.810 5.089 1.00 0.00 O ATOM 217 CB LYS A 16 0.111 -4.241 2.238 1.00 0.00 C ATOM 218 CG LYS A 16 0.164 -5.447 1.314 1.00 0.00 C ATOM 219 CD LYS A 16 1.302 -5.331 0.313 1.00 0.00 C ATOM 220 CE LYS A 16 0.850 -4.648 -0.968 1.00 0.00 C ATOM 221 NZ LYS A 16 0.288 -5.620 -1.947 1.00 0.00 N ATOM 0 H LYS A 16 -2.105 -3.341 2.869 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.619 -5.616 3.719 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.440 -3.440 1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.124 -3.876 2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.289 -6.354 1.905 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.782 -5.541 0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.122 -4.767 0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.686 -6.324 0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.098 -3.895 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.694 -4.126 -1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.868 -5.617 -2.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.291 -6.573 -1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.688 -5.349 -2.184 1.00 0.00 H new ATOM 235 N PRO A 17 1.210 -4.811 5.295 1.00 0.00 N ATOM 236 CA PRO A 17 2.093 -4.394 6.391 1.00 0.00 C ATOM 237 C PRO A 17 2.994 -3.228 6.002 1.00 0.00 C ATOM 238 O PRO A 17 3.431 -3.122 4.857 1.00 0.00 O ATOM 239 CB PRO A 17 2.938 -5.642 6.679 1.00 0.00 C ATOM 240 CG PRO A 17 2.792 -6.504 5.471 1.00 0.00 C ATOM 241 CD PRO A 17 1.425 -6.218 4.923 1.00 0.00 C ATOM 0 HA PRO A 17 1.522 -4.043 7.251 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.982 -5.379 6.851 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.587 -6.156 7.574 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.563 -6.278 4.734 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.897 -7.558 5.729 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.384 -6.361 3.843 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.670 -6.871 5.360 1.00 0.00 H new ATOM 249 N ALA A 18 3.271 -2.356 6.966 1.00 0.00 N ATOM 250 CA ALA A 18 4.125 -1.201 6.727 1.00 0.00 C ATOM 251 C ALA A 18 5.517 -1.638 6.284 1.00 0.00 C ATOM 252 O ALA A 18 5.855 -2.820 6.345 1.00 0.00 O ATOM 253 CB ALA A 18 4.211 -0.339 7.979 1.00 0.00 C ATOM 0 H ALA A 18 2.916 -2.428 7.919 1.00 0.00 H new ATOM 0 HA ALA A 18 3.684 -0.609 5.925 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.853 0.521 7.786 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.214 0.007 8.252 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.628 -0.926 8.797 1.00 0.00 H new ATOM 259 N GLY A 19 6.321 -0.680 5.835 1.00 0.00 N ATOM 260 CA GLY A 19 7.665 -0.993 5.385 1.00 0.00 C ATOM 261 C GLY A 19 7.675 -1.973 4.227 1.00 0.00 C ATOM 262 O GLY A 19 8.692 -2.611 3.953 1.00 0.00 O ATOM 0 H GLY A 19 6.067 0.306 5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.167 -0.074 5.084 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.235 -1.410 6.215 1.00 0.00 H new ATOM 266 N THR A 20 6.540 -2.091 3.545 1.00 0.00 N ATOM 267 CA THR A 20 6.416 -2.995 2.409 1.00 0.00 C ATOM 268 C THR A 20 5.879 -2.247 1.195 1.00 0.00 C ATOM 269 O THR A 20 4.855 -1.568 1.277 1.00 0.00 O ATOM 270 CB THR A 20 5.489 -4.162 2.760 1.00 0.00 C ATOM 271 OG1 THR A 20 6.001 -4.895 3.859 1.00 0.00 O ATOM 272 CG2 THR A 20 5.282 -5.134 1.618 1.00 0.00 C ATOM 0 H THR A 20 5.691 -1.569 3.761 1.00 0.00 H new ATOM 0 HA THR A 20 7.403 -3.390 2.169 1.00 0.00 H new ATOM 0 HB THR A 20 4.530 -3.703 3.000 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.008 -4.326 4.657 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.615 -5.935 1.938 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.840 -4.610 0.770 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.242 -5.558 1.322 1.00 0.00 H new ATOM 280 N THR A 21 6.575 -2.371 0.069 1.00 0.00 N ATOM 281 CA THR A 21 6.164 -1.699 -1.160 1.00 0.00 C ATOM 282 C THR A 21 4.680 -1.911 -1.431 1.00 0.00 C ATOM 283 O THR A 21 4.208 -3.044 -1.518 1.00 0.00 O ATOM 284 CB THR A 21 6.993 -2.193 -2.345 1.00 0.00 C ATOM 285 OG1 THR A 21 7.916 -3.189 -1.938 1.00 0.00 O ATOM 286 CG2 THR A 21 7.774 -1.086 -3.011 1.00 0.00 C ATOM 0 H THR A 21 7.424 -2.929 -0.018 1.00 0.00 H new ATOM 0 HA THR A 21 6.338 -0.631 -1.031 1.00 0.00 H new ATOM 0 HB THR A 21 6.275 -2.599 -3.058 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.434 -3.491 -2.713 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.344 -1.494 -3.846 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.085 -0.326 -3.379 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.457 -0.638 -2.290 1.00 0.00 H new ATOM 294 N CYS A 22 3.948 -0.810 -1.554 1.00 0.00 N ATOM 295 CA CYS A 22 2.516 -0.873 -1.803 1.00 0.00 C ATOM 296 C CYS A 22 2.204 -0.718 -3.288 1.00 0.00 C ATOM 297 O CYS A 22 1.198 -1.234 -3.776 1.00 0.00 O ATOM 298 CB CYS A 22 1.791 0.204 -0.987 1.00 0.00 C ATOM 299 SG CYS A 22 1.817 1.873 -1.726 1.00 0.00 S ATOM 0 H CYS A 22 4.324 0.136 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 22 2.160 -1.855 -1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.754 -0.101 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.242 0.254 0.004 1.00 0.00 H new ATOM 304 N TRP A 23 3.064 0.001 -4.001 1.00 0.00 N ATOM 305 CA TRP A 23 2.863 0.223 -5.427 1.00 0.00 C ATOM 306 C TRP A 23 4.047 -0.281 -6.243 1.00 0.00 C ATOM 307 O TRP A 23 3.943 -1.278 -6.957 1.00 0.00 O ATOM 308 CB TRP A 23 2.630 1.710 -5.707 1.00 0.00 C ATOM 309 CG TRP A 23 1.565 1.960 -6.730 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.949 1.028 -7.513 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.992 3.223 -7.083 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.026 1.633 -8.330 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.034 2.980 -8.085 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.195 4.536 -6.650 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.719 3.999 -8.659 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.447 5.548 -7.221 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.500 5.274 -8.216 1.00 0.00 C ATOM 0 H TRP A 23 3.902 0.438 -3.617 1.00 0.00 H new ATOM 0 HA TRP A 23 1.981 -0.342 -5.728 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.356 2.209 -4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.563 2.159 -6.047 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.157 -0.032 -7.493 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.568 1.157 -9.008 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.923 4.756 -5.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.450 3.791 -9.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.595 6.567 -6.895 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.069 6.087 -8.642 1.00 0.00 H new ATOM 328 N LYS A 24 5.168 0.419 -6.137 1.00 0.00 N ATOM 329 CA LYS A 24 6.373 0.050 -6.870 1.00 0.00 C ATOM 330 C LYS A 24 6.081 -0.078 -8.363 1.00 0.00 C ATOM 331 O LYS A 24 6.645 -0.933 -9.046 1.00 0.00 O ATOM 332 CB LYS A 24 6.935 -1.265 -6.332 1.00 0.00 C ATOM 333 CG LYS A 24 8.454 -1.331 -6.347 1.00 0.00 C ATOM 334 CD LYS A 24 8.977 -1.872 -7.669 1.00 0.00 C ATOM 335 CE LYS A 24 9.560 -0.766 -8.535 1.00 0.00 C ATOM 336 NZ LYS A 24 10.800 -1.203 -9.234 1.00 0.00 N ATOM 0 H LYS A 24 5.269 1.247 -5.550 1.00 0.00 H new ATOM 0 HA LYS A 24 7.113 0.838 -6.730 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.584 -1.409 -5.310 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.538 -2.089 -6.925 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.864 -0.336 -6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.799 -1.966 -5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.741 -2.626 -7.478 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.168 -2.367 -8.206 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.820 -0.453 -9.271 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.780 0.103 -7.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.166 -0.421 -9.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.516 -1.478 -8.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.585 -2.016 -9.846 1.00 0.00 H new ATOM 350 N THR A 25 5.193 0.778 -8.862 1.00 0.00 N ATOM 351 CA THR A 25 4.821 0.761 -10.273 1.00 0.00 C ATOM 352 C THR A 25 6.051 0.914 -11.165 1.00 0.00 C ATOM 353 O THR A 25 7.165 1.110 -10.679 1.00 0.00 O ATOM 354 CB THR A 25 3.806 1.867 -10.571 1.00 0.00 C ATOM 355 OG1 THR A 25 3.625 2.026 -11.968 1.00 0.00 O ATOM 356 CG2 THR A 25 4.201 3.210 -9.999 1.00 0.00 C ATOM 0 H THR A 25 4.718 1.492 -8.310 1.00 0.00 H new ATOM 0 HA THR A 25 4.362 -0.203 -10.490 1.00 0.00 H new ATOM 0 HB THR A 25 2.881 1.545 -10.092 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.971 2.737 -12.134 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.439 3.949 -10.246 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.292 3.131 -8.916 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.157 3.519 -10.422 1.00 0.00 H new ATOM 364 N SER A 26 5.839 0.804 -12.471 1.00 0.00 N ATOM 365 CA SER A 26 6.923 0.909 -13.445 1.00 0.00 C ATOM 366 C SER A 26 7.755 2.176 -13.251 1.00 0.00 C ATOM 367 O SER A 26 8.978 2.146 -13.381 1.00 0.00 O ATOM 368 CB SER A 26 6.357 0.875 -14.865 1.00 0.00 C ATOM 369 OG SER A 26 5.129 1.578 -14.943 1.00 0.00 O ATOM 0 H SER A 26 4.921 0.641 -12.884 1.00 0.00 H new ATOM 0 HA SER A 26 7.582 0.055 -13.288 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.076 1.315 -15.557 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.208 -0.159 -15.175 1.00 0.00 H new ATOM 0 HG SER A 26 4.789 1.542 -15.862 1.00 0.00 H new ATOM 375 N VAL A 27 7.091 3.288 -12.959 1.00 0.00 N ATOM 376 CA VAL A 27 7.789 4.558 -12.773 1.00 0.00 C ATOM 377 C VAL A 27 7.796 5.001 -11.312 1.00 0.00 C ATOM 378 O VAL A 27 8.839 5.373 -10.774 1.00 0.00 O ATOM 379 CB VAL A 27 7.167 5.674 -13.640 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.721 5.927 -13.244 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.988 6.951 -13.538 1.00 0.00 C ATOM 0 H VAL A 27 6.079 3.339 -12.846 1.00 0.00 H new ATOM 0 HA VAL A 27 8.819 4.389 -13.088 1.00 0.00 H new ATOM 0 HB VAL A 27 7.177 5.344 -14.679 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.305 6.717 -13.869 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.141 5.014 -13.380 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.678 6.231 -12.198 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.534 7.726 -14.156 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.016 7.284 -12.500 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.003 6.759 -13.885 1.00 0.00 H new ATOM 391 N SER A 28 6.633 4.967 -10.680 1.00 0.00 N ATOM 392 CA SER A 28 6.512 5.374 -9.283 1.00 0.00 C ATOM 393 C SER A 28 6.871 4.228 -8.342 1.00 0.00 C ATOM 394 O SER A 28 7.260 3.147 -8.783 1.00 0.00 O ATOM 395 CB SER A 28 5.091 5.863 -8.993 1.00 0.00 C ATOM 396 OG SER A 28 5.108 7.068 -8.248 1.00 0.00 O ATOM 0 H SER A 28 5.759 4.663 -11.109 1.00 0.00 H new ATOM 0 HA SER A 28 7.213 6.190 -9.110 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.558 6.019 -9.931 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.546 5.098 -8.440 1.00 0.00 H new ATOM 0 HG SER A 28 4.797 6.893 -7.335 1.00 0.00 H new ATOM 402 N SER A 29 6.735 4.474 -7.044 1.00 0.00 N ATOM 403 CA SER A 29 7.042 3.465 -6.036 1.00 0.00 C ATOM 404 C SER A 29 6.730 3.986 -4.638 1.00 0.00 C ATOM 405 O SER A 29 7.424 4.861 -4.120 1.00 0.00 O ATOM 406 CB SER A 29 8.512 3.053 -6.125 1.00 0.00 C ATOM 407 OG SER A 29 9.353 4.186 -6.256 1.00 0.00 O ATOM 0 H SER A 29 6.414 5.364 -6.664 1.00 0.00 H new ATOM 0 HA SER A 29 6.418 2.592 -6.228 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.790 2.491 -5.233 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.656 2.389 -6.978 1.00 0.00 H new ATOM 0 HG SER A 29 9.045 4.894 -5.652 1.00 0.00 H new ATOM 413 N HIS A 30 5.676 3.447 -4.036 1.00 0.00 N ATOM 414 CA HIS A 30 5.262 3.859 -2.701 1.00 0.00 C ATOM 415 C HIS A 30 5.190 2.663 -1.757 1.00 0.00 C ATOM 416 O HIS A 30 4.769 1.575 -2.149 1.00 0.00 O ATOM 417 CB HIS A 30 3.904 4.556 -2.772 1.00 0.00 C ATOM 418 CG HIS A 30 3.843 5.620 -3.822 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.442 6.913 -3.564 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.141 5.576 -5.142 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.495 7.619 -4.679 1.00 0.00 C ATOM 422 NE2 HIS A 30 3.916 6.832 -5.651 1.00 0.00 N ATOM 0 H HIS A 30 5.092 2.722 -4.453 1.00 0.00 H new ATOM 0 HA HIS A 30 6.004 4.555 -2.309 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.131 3.813 -2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.679 4.998 -1.802 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.150 7.269 -2.654 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.490 4.715 -5.692 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.237 8.663 -4.778 1.00 0.00 H new ATOM 431 N TYR A 31 5.603 2.874 -0.512 1.00 0.00 N ATOM 432 CA TYR A 31 5.587 1.814 0.489 1.00 0.00 C ATOM 433 C TYR A 31 4.320 1.883 1.335 1.00 0.00 C ATOM 434 O TYR A 31 3.663 2.921 1.404 1.00 0.00 O ATOM 435 CB TYR A 31 6.820 1.915 1.388 1.00 0.00 C ATOM 436 CG TYR A 31 8.023 1.170 0.854 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.720 1.641 -0.252 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.461 -0.003 1.456 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.820 0.963 -0.743 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.560 -0.686 0.971 1.00 0.00 C ATOM 441 CZ TYR A 31 10.235 -0.199 -0.128 1.00 0.00 C ATOM 442 OH TYR A 31 11.330 -0.877 -0.614 1.00 0.00 O ATOM 0 H TYR A 31 5.953 3.770 -0.172 1.00 0.00 H new ATOM 0 HA TYR A 31 5.602 0.857 -0.032 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.081 2.966 1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.572 1.526 2.376 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.397 2.551 -0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.934 -0.387 2.317 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.351 1.341 -1.604 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.888 -1.596 1.450 1.00 0.00 H new ATOM 0 HH TYR A 31 11.490 -1.674 -0.067 1.00 0.00 H new ATOM 452 N CYS A 32 3.985 0.770 1.980 1.00 0.00 N ATOM 453 CA CYS A 32 2.800 0.705 2.824 1.00 0.00 C ATOM 454 C CYS A 32 3.082 1.309 4.194 1.00 0.00 C ATOM 455 O CYS A 32 4.183 1.176 4.728 1.00 0.00 O ATOM 456 CB CYS A 32 2.337 -0.746 2.977 1.00 0.00 C ATOM 457 SG CYS A 32 1.065 -1.254 1.776 1.00 0.00 S ATOM 0 H CYS A 32 4.518 -0.098 1.934 1.00 0.00 H new ATOM 0 HA CYS A 32 2.008 1.282 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.200 -1.404 2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.946 -0.887 3.985 1.00 0.00 H new ATOM 462 N THR A 33 2.079 1.970 4.760 1.00 0.00 N ATOM 463 CA THR A 33 2.219 2.590 6.071 1.00 0.00 C ATOM 464 C THR A 33 1.593 1.718 7.156 1.00 0.00 C ATOM 465 O THR A 33 1.364 2.175 8.275 1.00 0.00 O ATOM 466 CB THR A 33 1.567 3.974 6.075 1.00 0.00 C ATOM 467 OG1 THR A 33 0.156 3.864 6.023 1.00 0.00 O ATOM 468 CG2 THR A 33 2.003 4.844 4.916 1.00 0.00 C ATOM 0 H THR A 33 1.161 2.090 4.332 1.00 0.00 H new ATOM 0 HA THR A 33 3.283 2.695 6.284 1.00 0.00 H new ATOM 0 HB THR A 33 1.892 4.444 7.003 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.242 4.759 6.028 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.504 5.811 4.979 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.082 4.990 4.956 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.737 4.359 3.977 1.00 0.00 H new ATOM 476 N GLY A 34 1.318 0.458 6.817 1.00 0.00 N ATOM 477 CA GLY A 34 0.721 -0.459 7.775 1.00 0.00 C ATOM 478 C GLY A 34 -0.449 0.151 8.526 1.00 0.00 C ATOM 479 O GLY A 34 -0.468 0.156 9.756 1.00 0.00 O ATOM 0 H GLY A 34 1.498 0.057 5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.384 -1.354 7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.481 -0.775 8.490 1.00 0.00 H new ATOM 483 N ARG A 35 -1.425 0.667 7.785 1.00 0.00 N ATOM 484 CA ARG A 35 -2.599 1.282 8.395 1.00 0.00 C ATOM 485 C ARG A 35 -3.804 1.213 7.463 1.00 0.00 C ATOM 486 O ARG A 35 -4.888 0.789 7.862 1.00 0.00 O ATOM 487 CB ARG A 35 -2.306 2.738 8.760 1.00 0.00 C ATOM 488 CG ARG A 35 -3.335 3.349 9.698 1.00 0.00 C ATOM 489 CD ARG A 35 -4.406 4.108 8.931 1.00 0.00 C ATOM 490 NE ARG A 35 -3.954 5.439 8.533 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.895 6.480 9.360 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.258 6.349 10.630 1.00 0.00 N ATOM 493 NH2 ARG A 35 -3.472 7.656 8.917 1.00 0.00 N ATOM 0 H ARG A 35 -1.427 0.672 6.765 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.835 0.725 9.302 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.322 2.796 9.226 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.262 3.331 7.847 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.800 2.562 10.292 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.838 4.024 10.395 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.688 3.540 8.044 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.299 4.198 9.549 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.667 5.579 7.564 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.584 5.447 10.977 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.211 7.150 11.259 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.192 7.763 7.942 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.427 8.454 9.551 1.00 0.00 H new ATOM 507 N SER A 36 -3.605 1.636 6.222 1.00 0.00 N ATOM 508 CA SER A 36 -4.674 1.628 5.229 1.00 0.00 C ATOM 509 C SER A 36 -4.155 1.167 3.872 1.00 0.00 C ATOM 510 O SER A 36 -2.954 0.968 3.689 1.00 0.00 O ATOM 511 CB SER A 36 -5.293 3.021 5.104 1.00 0.00 C ATOM 512 OG SER A 36 -4.348 4.029 5.420 1.00 0.00 O ATOM 0 H SER A 36 -2.713 1.990 5.877 1.00 0.00 H new ATOM 0 HA SER A 36 -5.438 0.926 5.562 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.662 3.169 4.089 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.152 3.102 5.770 1.00 0.00 H new ATOM 0 HG SER A 36 -4.768 4.910 5.331 1.00 0.00 H new ATOM 518 N CYS A 37 -5.069 1.000 2.922 1.00 0.00 N ATOM 519 CA CYS A 37 -4.703 0.563 1.580 1.00 0.00 C ATOM 520 C CYS A 37 -4.436 1.755 0.661 1.00 0.00 C ATOM 521 O CYS A 37 -4.256 1.589 -0.546 1.00 0.00 O ATOM 522 CB CYS A 37 -5.804 -0.316 0.985 1.00 0.00 C ATOM 523 SG CYS A 37 -5.339 -1.128 -0.578 1.00 0.00 S ATOM 0 H CYS A 37 -6.067 1.160 3.056 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.785 -0.019 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.078 -1.080 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.691 0.295 0.816 1.00 0.00 H new ATOM 528 N GLU A 38 -4.407 2.954 1.235 1.00 0.00 N ATOM 529 CA GLU A 38 -4.157 4.165 0.460 1.00 0.00 C ATOM 530 C GLU A 38 -2.660 4.446 0.361 1.00 0.00 C ATOM 531 O GLU A 38 -1.994 4.674 1.371 1.00 0.00 O ATOM 532 CB GLU A 38 -4.872 5.359 1.094 1.00 0.00 C ATOM 533 CG GLU A 38 -6.306 5.063 1.503 1.00 0.00 C ATOM 534 CD GLU A 38 -6.959 6.227 2.222 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.554 6.520 3.366 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.875 6.845 1.641 1.00 0.00 O ATOM 0 H GLU A 38 -4.553 3.113 2.232 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.548 4.011 -0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.312 5.683 1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.868 6.190 0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.889 4.815 0.616 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.322 4.186 2.150 1.00 0.00 H new ATOM 543 N CYS A 39 -2.136 4.429 -0.862 1.00 0.00 N ATOM 544 CA CYS A 39 -0.717 4.682 -1.089 1.00 0.00 C ATOM 545 C CYS A 39 -0.435 6.182 -1.175 1.00 0.00 C ATOM 546 O CYS A 39 -1.103 6.902 -1.917 1.00 0.00 O ATOM 547 CB CYS A 39 -0.252 4.001 -2.378 1.00 0.00 C ATOM 548 SG CYS A 39 -0.116 2.189 -2.260 1.00 0.00 S ATOM 0 H CYS A 39 -2.672 4.243 -1.709 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.166 4.269 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.949 4.250 -3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.718 4.409 -2.661 1.00 0.00 H new ATOM 553 N PRO A 40 0.566 6.676 -0.424 1.00 0.00 N ATOM 554 CA PRO A 40 0.929 8.097 -0.437 1.00 0.00 C ATOM 555 C PRO A 40 1.238 8.592 -1.843 1.00 0.00 C ATOM 556 O PRO A 40 1.160 7.835 -2.810 1.00 0.00 O ATOM 557 CB PRO A 40 2.184 8.159 0.438 1.00 0.00 C ATOM 558 CG PRO A 40 2.107 6.952 1.307 1.00 0.00 C ATOM 559 CD PRO A 40 1.426 5.895 0.485 1.00 0.00 C ATOM 0 HA PRO A 40 0.117 8.729 -0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.089 8.151 -0.169 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.206 9.073 1.032 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.101 6.628 1.614 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.545 7.161 2.217 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.145 5.287 -0.064 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.843 5.216 1.106 1.00 0.00 H new ATOM 567 N SER A 41 1.589 9.867 -1.950 1.00 0.00 N ATOM 568 CA SER A 41 1.912 10.464 -3.240 1.00 0.00 C ATOM 569 C SER A 41 3.403 10.774 -3.337 1.00 0.00 C ATOM 570 O SER A 41 3.801 11.785 -3.915 1.00 0.00 O ATOM 571 CB SER A 41 1.097 11.740 -3.456 1.00 0.00 C ATOM 572 OG SER A 41 -0.099 11.716 -2.697 1.00 0.00 O ATOM 0 H SER A 41 1.657 10.508 -1.159 1.00 0.00 H new ATOM 0 HA SER A 41 1.657 9.745 -4.019 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.693 12.608 -3.174 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.858 11.848 -4.514 1.00 0.00 H new ATOM 0 HG SER A 41 -0.601 12.543 -2.851 1.00 0.00 H new ATOM 578 N TYR A 42 4.221 9.895 -2.767 1.00 0.00 N ATOM 579 CA TYR A 42 5.668 10.072 -2.789 1.00 0.00 C ATOM 580 C TYR A 42 6.377 8.801 -2.326 1.00 0.00 C ATOM 581 O TYR A 42 5.865 8.069 -1.479 1.00 0.00 O ATOM 582 CB TYR A 42 6.074 11.252 -1.902 1.00 0.00 C ATOM 583 CG TYR A 42 5.827 11.018 -0.428 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.779 10.388 0.363 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.642 11.428 0.171 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.558 10.172 1.710 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.414 11.216 1.517 1.00 0.00 C ATOM 588 CZ TYR A 42 5.374 10.588 2.282 1.00 0.00 C ATOM 589 OH TYR A 42 5.150 10.375 3.623 1.00 0.00 O ATOM 0 H TYR A 42 3.906 9.053 -2.284 1.00 0.00 H new ATOM 0 HA TYR A 42 5.969 10.281 -3.816 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.132 11.463 -2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.524 12.138 -2.217 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.707 10.061 -0.082 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.888 11.920 -0.425 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.308 9.680 2.311 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.488 11.541 1.968 1.00 0.00 H new ATOM 0 HH TYR A 42 4.269 10.728 3.868 1.00 0.00 H new ATOM 599 N PRO A 43 7.570 8.520 -2.879 1.00 0.00 N ATOM 600 CA PRO A 43 8.346 7.330 -2.517 1.00 0.00 C ATOM 601 C PRO A 43 8.972 7.445 -1.132 1.00 0.00 C ATOM 602 O PRO A 43 9.258 8.545 -0.659 1.00 0.00 O ATOM 603 CB PRO A 43 9.431 7.279 -3.593 1.00 0.00 C ATOM 604 CG PRO A 43 9.611 8.696 -4.011 1.00 0.00 C ATOM 605 CD PRO A 43 8.255 9.338 -3.898 1.00 0.00 C ATOM 0 HA PRO A 43 7.726 6.435 -2.473 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.358 6.860 -3.202 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.128 6.653 -4.433 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.336 9.202 -3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.987 8.757 -5.032 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.329 10.381 -3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.723 9.322 -4.849 1.00 0.00 H new ATOM 613 N GLY A 44 9.183 6.303 -0.487 1.00 0.00 N ATOM 614 CA GLY A 44 9.775 6.297 0.838 1.00 0.00 C ATOM 615 C GLY A 44 11.177 6.874 0.849 1.00 0.00 C ATOM 616 O GLY A 44 11.647 7.402 -0.159 1.00 0.00 O ATOM 0 H GLY A 44 8.955 5.381 -0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.144 6.870 1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.803 5.275 1.215 1.00 0.00 H new ATOM 620 N ASN A 45 11.846 6.774 1.993 1.00 0.00 N ATOM 621 CA ASN A 45 13.203 7.290 2.133 1.00 0.00 C ATOM 622 C ASN A 45 13.246 8.790 1.859 1.00 0.00 C ATOM 623 O ASN A 45 13.711 9.227 0.806 1.00 0.00 O ATOM 624 CB ASN A 45 14.150 6.557 1.181 1.00 0.00 C ATOM 625 CG ASN A 45 14.661 5.254 1.763 1.00 0.00 C ATOM 626 OD1 ASN A 45 14.783 5.109 2.980 1.00 0.00 O ATOM 627 ND2 ASN A 45 14.963 4.296 0.895 1.00 0.00 N ATOM 0 H ASN A 45 11.471 6.340 2.837 1.00 0.00 H new ATOM 0 HA ASN A 45 13.527 7.118 3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.633 6.355 0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.996 7.203 0.946 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.311 3.397 1.228 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.847 4.459 -0.105 1.00 0.00 H new ATOM 634 N GLY A 46 12.756 9.575 2.813 1.00 0.00 N ATOM 635 CA GLY A 46 12.748 11.017 2.655 1.00 0.00 C ATOM 636 C GLY A 46 12.445 11.741 3.953 1.00 0.00 C ATOM 637 O GLY A 46 11.757 11.153 4.814 1.00 0.00 O ATOM 638 OXT GLY A 46 12.896 12.895 4.108 1.00 0.00 O ATOM 0 H GLY A 46 12.364 9.238 3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.717 11.344 2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.005 11.293 1.906 1.00 0.00 H new TER 642 GLY A 46