USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 500 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 5 LYS NZ :NH3+ -138:sc= 1.18 (180deg=-0.527) USER MOD Set 1.2: A 7 THR OG1 : rot 67:sc= 0.486 USER MOD Set 1.3: A 65 THR OG1 : rot -68:sc= 1.55 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 155:sc= 1.35 (180deg=0.46) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.17) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.148 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -136:sc= 0.94 (180deg=-0.666!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.44! K(o=-1.4!,f=-0.26) USER MOD Single : A 30 SER OG : rot 180:sc= -0.036 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0.029) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.00259 USER MOD Single : A 49 SER OG : rot 180:sc= 0.115 USER MOD Single : A 54 THR OG1 : rot 80:sc= 0.664 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ -159:sc= 1.2 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.819 -2.797 -3.665 1.00 0.00 N ATOM 2 CA MET A 1 1.292 -1.557 -3.046 1.00 0.00 C ATOM 3 C MET A 1 -0.133 -1.784 -2.577 1.00 0.00 C ATOM 4 O MET A 1 -0.899 -2.480 -3.236 1.00 0.00 O ATOM 5 CB MET A 1 1.339 -0.395 -4.042 1.00 0.00 C ATOM 6 CG MET A 1 2.747 0.107 -4.324 1.00 0.00 C ATOM 7 SD MET A 1 3.656 -0.985 -5.433 1.00 0.00 S ATOM 8 CE MET A 1 5.091 -1.367 -4.429 1.00 0.00 C ATOM 0 H1 MET A 1 2.574 -2.555 -4.338 1.00 0.00 H new ATOM 0 H2 MET A 1 2.201 -3.419 -2.925 1.00 0.00 H new ATOM 0 H3 MET A 1 1.052 -3.287 -4.168 1.00 0.00 H new ATOM 0 HA MET A 1 1.916 -1.301 -2.190 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.880 -0.711 -4.979 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.739 0.429 -3.655 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.694 1.103 -4.763 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.291 0.201 -3.384 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.752 -2.036 -4.979 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.623 -0.446 -4.190 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.771 -1.851 -3.506 1.00 0.00 H new ATOM 20 N THR A 2 -0.488 -1.193 -1.447 1.00 0.00 N ATOM 21 CA THR A 2 -1.796 -1.423 -0.853 1.00 0.00 C ATOM 22 C THR A 2 -2.409 -0.129 -0.331 1.00 0.00 C ATOM 23 O THR A 2 -3.216 -0.145 0.598 1.00 0.00 O ATOM 24 CB THR A 2 -1.703 -2.438 0.305 1.00 0.00 C ATOM 25 OG1 THR A 2 -0.329 -2.643 0.669 1.00 0.00 O ATOM 26 CG2 THR A 2 -2.336 -3.765 -0.088 1.00 0.00 C ATOM 0 H THR A 2 0.109 -0.552 -0.924 1.00 0.00 H new ATOM 0 HA THR A 2 -2.436 -1.824 -1.639 1.00 0.00 H new ATOM 0 HB THR A 2 -2.246 -2.035 1.159 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.278 -3.287 1.406 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.259 -4.465 0.744 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.386 -3.608 -0.334 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.817 -4.173 -0.955 1.00 0.00 H new ATOM 34 N HIS A 3 -2.029 0.998 -0.918 1.00 0.00 N ATOM 35 CA HIS A 3 -2.537 2.283 -0.460 1.00 0.00 C ATOM 36 C HIS A 3 -2.556 3.317 -1.580 1.00 0.00 C ATOM 37 O HIS A 3 -1.530 3.901 -1.920 1.00 0.00 O ATOM 38 CB HIS A 3 -1.696 2.797 0.714 1.00 0.00 C ATOM 39 CG HIS A 3 -2.355 3.876 1.521 1.00 0.00 C ATOM 40 ND1 HIS A 3 -2.721 3.715 2.838 1.00 0.00 N ATOM 41 CD2 HIS A 3 -2.698 5.145 1.194 1.00 0.00 C ATOM 42 CE1 HIS A 3 -3.260 4.833 3.283 1.00 0.00 C ATOM 43 NE2 HIS A 3 -3.258 5.722 2.306 1.00 0.00 N ATOM 0 H HIS A 3 -1.379 1.049 -1.702 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.565 2.131 -0.131 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.462 1.960 1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.749 3.175 0.329 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.556 5.617 0.233 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.640 4.995 4.281 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.613 6.676 2.368 1.00 0.00 H new ATOM 52 N LEU A 4 -3.730 3.532 -2.150 1.00 0.00 N ATOM 53 CA LEU A 4 -3.943 4.632 -3.077 1.00 0.00 C ATOM 54 C LEU A 4 -4.986 5.571 -2.491 1.00 0.00 C ATOM 55 O LEU A 4 -5.824 5.150 -1.692 1.00 0.00 O ATOM 56 CB LEU A 4 -4.394 4.123 -4.446 1.00 0.00 C ATOM 57 CG LEU A 4 -3.430 3.152 -5.130 1.00 0.00 C ATOM 58 CD1 LEU A 4 -4.055 2.586 -6.396 1.00 0.00 C ATOM 59 CD2 LEU A 4 -2.114 3.843 -5.453 1.00 0.00 C ATOM 0 H LEU A 4 -4.555 2.955 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.003 5.164 -3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.360 3.631 -4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.547 4.980 -5.102 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.228 2.329 -4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.356 1.897 -6.870 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.972 2.055 -6.143 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.285 3.400 -7.084 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.442 3.136 -5.939 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.299 4.685 -6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.657 4.204 -4.532 1.00 0.00 H new ATOM 71 N LYS A 5 -4.926 6.836 -2.857 1.00 0.00 N ATOM 72 CA LYS A 5 -5.872 7.813 -2.346 1.00 0.00 C ATOM 73 C LYS A 5 -6.775 8.309 -3.465 1.00 0.00 C ATOM 74 O LYS A 5 -6.309 8.572 -4.572 1.00 0.00 O ATOM 75 CB LYS A 5 -5.125 8.986 -1.710 1.00 0.00 C ATOM 76 CG LYS A 5 -5.919 9.698 -0.630 1.00 0.00 C ATOM 77 CD LYS A 5 -5.215 10.963 -0.167 1.00 0.00 C ATOM 78 CE LYS A 5 -5.489 12.131 -1.100 1.00 0.00 C ATOM 79 NZ LYS A 5 -4.359 12.368 -2.034 1.00 0.00 N ATOM 0 H LYS A 5 -4.234 7.213 -3.505 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.490 7.337 -1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.191 8.622 -1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.861 9.703 -2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.909 9.949 -1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.064 9.029 0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.546 11.216 0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.141 10.783 -0.114 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.397 11.935 -1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.670 13.031 -0.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.186 13.390 -2.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.504 11.900 -1.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.595 11.980 -2.970 1.00 0.00 H new ATOM 93 N ILE A 6 -8.064 8.423 -3.188 1.00 0.00 N ATOM 94 CA ILE A 6 -8.996 8.933 -4.180 1.00 0.00 C ATOM 95 C ILE A 6 -9.101 10.454 -4.054 1.00 0.00 C ATOM 96 O ILE A 6 -9.194 10.992 -2.952 1.00 0.00 O ATOM 97 CB ILE A 6 -10.392 8.265 -4.059 1.00 0.00 C ATOM 98 CG1 ILE A 6 -11.314 8.742 -5.185 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.018 8.532 -2.696 1.00 0.00 C ATOM 100 CD1 ILE A 6 -12.260 7.668 -5.685 1.00 0.00 C ATOM 0 H ILE A 6 -8.485 8.172 -2.294 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.612 8.683 -5.169 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.258 7.187 -4.155 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.896 9.593 -4.832 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.706 9.096 -6.017 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.995 8.051 -2.644 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.373 8.130 -1.914 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.135 9.606 -2.553 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.883 8.074 -6.481 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.684 6.826 -6.069 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.894 7.331 -4.865 1.00 0.00 H new ATOM 112 N THR A 7 -9.031 11.148 -5.180 1.00 0.00 N ATOM 113 CA THR A 7 -9.045 12.604 -5.170 1.00 0.00 C ATOM 114 C THR A 7 -10.193 13.158 -6.015 1.00 0.00 C ATOM 115 O THR A 7 -10.683 14.258 -5.767 1.00 0.00 O ATOM 116 CB THR A 7 -7.705 13.155 -5.685 1.00 0.00 C ATOM 117 OG1 THR A 7 -6.790 12.065 -5.889 1.00 0.00 O ATOM 118 CG2 THR A 7 -7.111 14.141 -4.693 1.00 0.00 C ATOM 0 H THR A 7 -8.964 10.730 -6.108 1.00 0.00 H new ATOM 0 HA THR A 7 -9.195 12.926 -4.140 1.00 0.00 H new ATOM 0 HB THR A 7 -7.879 13.676 -6.627 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.109 11.503 -6.626 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.163 14.518 -5.078 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.801 14.973 -4.549 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.942 13.641 -3.740 1.00 0.00 H new ATOM 126 N GLY A 8 -10.624 12.381 -7.006 1.00 0.00 N ATOM 127 CA GLY A 8 -11.727 12.797 -7.857 1.00 0.00 C ATOM 128 C GLY A 8 -13.058 12.754 -7.132 1.00 0.00 C ATOM 129 O GLY A 8 -14.054 13.289 -7.611 1.00 0.00 O ATOM 0 H GLY A 8 -10.228 11.469 -7.235 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.544 13.809 -8.217 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -11.771 12.150 -8.733 1.00 0.00 H new ATOM 133 N MET A 9 -13.064 12.105 -5.975 1.00 0.00 N ATOM 134 CA MET A 9 -14.244 12.004 -5.129 1.00 0.00 C ATOM 135 C MET A 9 -13.835 11.375 -3.810 1.00 0.00 C ATOM 136 O MET A 9 -12.645 11.177 -3.580 1.00 0.00 O ATOM 137 CB MET A 9 -15.344 11.179 -5.802 1.00 0.00 C ATOM 138 CG MET A 9 -16.647 11.942 -5.952 1.00 0.00 C ATOM 139 SD MET A 9 -17.121 12.793 -4.437 1.00 0.00 S ATOM 140 CE MET A 9 -18.025 14.191 -5.101 1.00 0.00 C ATOM 0 H MET A 9 -12.244 11.631 -5.595 1.00 0.00 H new ATOM 0 HA MET A 9 -14.652 13.000 -4.958 1.00 0.00 H new ATOM 0 HB2 MET A 9 -15.001 10.859 -6.786 1.00 0.00 H new ATOM 0 HB3 MET A 9 -15.523 10.276 -5.218 1.00 0.00 H new ATOM 0 HG2 MET A 9 -16.549 12.669 -6.758 1.00 0.00 H new ATOM 0 HG3 MET A 9 -17.439 11.251 -6.240 1.00 0.00 H new ATOM 0 HE1 MET A 9 -18.384 14.814 -4.282 1.00 0.00 H new ATOM 0 HE2 MET A 9 -17.368 14.778 -5.743 1.00 0.00 H new ATOM 0 HE3 MET A 9 -18.874 13.832 -5.683 1.00 0.00 H new ATOM 150 N THR A 10 -14.790 11.054 -2.945 1.00 0.00 N ATOM 151 CA THR A 10 -14.433 10.470 -1.660 1.00 0.00 C ATOM 152 C THR A 10 -15.555 9.631 -1.033 1.00 0.00 C ATOM 153 O THR A 10 -15.270 8.589 -0.449 1.00 0.00 O ATOM 154 CB THR A 10 -13.952 11.568 -0.670 1.00 0.00 C ATOM 155 OG1 THR A 10 -13.049 11.012 0.296 1.00 0.00 O ATOM 156 CG2 THR A 10 -15.107 12.250 0.051 1.00 0.00 C ATOM 0 H THR A 10 -15.789 11.184 -3.103 1.00 0.00 H new ATOM 0 HA THR A 10 -13.613 9.780 -1.860 1.00 0.00 H new ATOM 0 HB THR A 10 -13.440 12.323 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.754 11.716 0.911 1.00 0.00 H new ATOM 0 HG21 THR A 10 -14.716 13.008 0.730 1.00 0.00 H new ATOM 0 HG22 THR A 10 -15.764 12.722 -0.680 1.00 0.00 H new ATOM 0 HG23 THR A 10 -15.669 11.509 0.619 1.00 0.00 H new ATOM 164 N CYS A 11 -16.805 10.108 -1.109 1.00 0.00 N ATOM 165 CA CYS A 11 -17.940 9.431 -0.452 1.00 0.00 C ATOM 166 C CYS A 11 -18.210 7.996 -0.947 1.00 0.00 C ATOM 167 O CYS A 11 -17.309 7.183 -1.025 1.00 0.00 O ATOM 168 CB CYS A 11 -19.190 10.292 -0.605 1.00 0.00 C ATOM 169 SG CYS A 11 -18.870 11.907 -1.351 1.00 0.00 S ATOM 0 H CYS A 11 -17.059 10.956 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 11 -17.667 9.319 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -19.917 9.757 -1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -19.643 10.438 0.376 1.00 0.00 H new ATOM 174 N ASP A 12 -19.427 7.708 -1.394 1.00 0.00 N ATOM 175 CA ASP A 12 -19.845 6.309 -1.497 1.00 0.00 C ATOM 176 C ASP A 12 -19.966 5.823 -2.938 1.00 0.00 C ATOM 177 O ASP A 12 -19.049 5.196 -3.452 1.00 0.00 O ATOM 178 CB ASP A 12 -21.161 6.060 -0.736 1.00 0.00 C ATOM 179 CG ASP A 12 -22.167 7.184 -0.873 1.00 0.00 C ATOM 180 OD1 ASP A 12 -22.869 7.244 -1.906 1.00 0.00 O ATOM 181 OD2 ASP A 12 -22.267 8.017 0.050 1.00 0.00 O ATOM 0 H ASP A 12 -20.123 8.395 -1.683 1.00 0.00 H new ATOM 0 HA ASP A 12 -19.051 5.726 -1.031 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -21.611 5.136 -1.099 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -20.937 5.912 0.320 1.00 0.00 H new ATOM 186 N SER A 13 -21.095 6.112 -3.581 1.00 0.00 N ATOM 187 CA SER A 13 -21.412 5.571 -4.904 1.00 0.00 C ATOM 188 C SER A 13 -20.293 5.832 -5.911 1.00 0.00 C ATOM 189 O SER A 13 -19.975 4.976 -6.739 1.00 0.00 O ATOM 190 CB SER A 13 -22.730 6.167 -5.400 1.00 0.00 C ATOM 191 OG SER A 13 -23.058 7.344 -4.672 1.00 0.00 O ATOM 0 H SER A 13 -21.816 6.726 -3.202 1.00 0.00 H new ATOM 0 HA SER A 13 -21.513 4.490 -4.811 1.00 0.00 H new ATOM 0 HB2 SER A 13 -22.652 6.401 -6.462 1.00 0.00 H new ATOM 0 HB3 SER A 13 -23.529 5.433 -5.293 1.00 0.00 H new ATOM 0 HG SER A 13 -23.903 7.710 -5.006 1.00 0.00 H new ATOM 197 N CYS A 14 -19.692 7.009 -5.831 1.00 0.00 N ATOM 198 CA CYS A 14 -18.557 7.338 -6.677 1.00 0.00 C ATOM 199 C CYS A 14 -17.383 6.412 -6.368 1.00 0.00 C ATOM 200 O CYS A 14 -16.869 5.732 -7.259 1.00 0.00 O ATOM 201 CB CYS A 14 -18.165 8.795 -6.464 1.00 0.00 C ATOM 202 SG CYS A 14 -19.333 9.709 -5.431 1.00 0.00 S ATOM 0 H CYS A 14 -19.971 7.751 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 14 -18.834 7.199 -7.722 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -17.177 8.834 -6.005 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -18.086 9.288 -7.433 1.00 0.00 H new ATOM 207 N ALA A 15 -16.986 6.364 -5.097 1.00 0.00 N ATOM 208 CA ALA A 15 -15.919 5.471 -4.644 1.00 0.00 C ATOM 209 C ALA A 15 -16.428 4.033 -4.531 1.00 0.00 C ATOM 210 O ALA A 15 -16.216 3.357 -3.529 1.00 0.00 O ATOM 211 CB ALA A 15 -15.355 5.948 -3.314 1.00 0.00 C ATOM 0 H ALA A 15 -17.391 6.938 -4.357 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.118 5.490 -5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.563 5.273 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.950 6.953 -3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.148 5.960 -2.566 1.00 0.00 H new ATOM 217 N ALA A 16 -17.078 3.574 -5.587 1.00 0.00 N ATOM 218 CA ALA A 16 -17.671 2.250 -5.634 1.00 0.00 C ATOM 219 C ALA A 16 -17.926 1.883 -7.081 1.00 0.00 C ATOM 220 O ALA A 16 -17.663 0.760 -7.506 1.00 0.00 O ATOM 221 CB ALA A 16 -18.967 2.200 -4.835 1.00 0.00 C ATOM 0 H ALA A 16 -17.210 4.115 -6.442 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.984 1.533 -5.185 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.389 1.196 -4.888 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.763 2.453 -3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.678 2.915 -5.250 1.00 0.00 H new ATOM 227 N HIS A 17 -18.414 2.850 -7.846 1.00 0.00 N ATOM 228 CA HIS A 17 -18.489 2.703 -9.289 1.00 0.00 C ATOM 229 C HIS A 17 -17.083 2.747 -9.868 1.00 0.00 C ATOM 230 O HIS A 17 -16.762 2.042 -10.831 1.00 0.00 O ATOM 231 CB HIS A 17 -19.349 3.802 -9.901 1.00 0.00 C ATOM 232 CG HIS A 17 -19.947 3.422 -11.218 1.00 0.00 C ATOM 233 ND1 HIS A 17 -21.262 3.052 -11.368 1.00 0.00 N ATOM 234 CD2 HIS A 17 -19.399 3.364 -12.454 1.00 0.00 C ATOM 235 CE1 HIS A 17 -21.500 2.786 -12.635 1.00 0.00 C ATOM 236 NE2 HIS A 17 -20.388 2.971 -13.320 1.00 0.00 N ATOM 0 H HIS A 17 -18.762 3.741 -7.491 1.00 0.00 H new ATOM 0 HA HIS A 17 -18.952 1.745 -9.527 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -20.150 4.056 -9.206 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -18.743 4.698 -10.030 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -18.374 3.586 -12.711 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -22.448 2.469 -13.045 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -20.281 2.843 -14.326 1.00 0.00 H new ATOM 245 N VAL A 18 -16.244 3.576 -9.255 1.00 0.00 N ATOM 246 CA VAL A 18 -14.827 3.616 -9.582 1.00 0.00 C ATOM 247 C VAL A 18 -14.207 2.270 -9.243 1.00 0.00 C ATOM 248 O VAL A 18 -13.363 1.760 -9.971 1.00 0.00 O ATOM 249 CB VAL A 18 -14.093 4.741 -8.812 1.00 0.00 C ATOM 250 CG1 VAL A 18 -12.581 4.600 -8.924 1.00 0.00 C ATOM 251 CG2 VAL A 18 -14.532 6.103 -9.322 1.00 0.00 C ATOM 0 H VAL A 18 -16.525 4.231 -8.526 1.00 0.00 H new ATOM 0 HA VAL A 18 -14.723 3.826 -10.647 1.00 0.00 H new ATOM 0 HB VAL A 18 -14.360 4.651 -7.759 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.098 5.406 -8.372 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.273 3.641 -8.508 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.287 4.652 -9.972 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -14.008 6.884 -8.771 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -14.297 6.187 -10.383 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -15.606 6.216 -9.178 1.00 0.00 H new ATOM 261 N LYS A 19 -14.673 1.688 -8.142 1.00 0.00 N ATOM 262 CA LYS A 19 -14.245 0.360 -7.734 1.00 0.00 C ATOM 263 C LYS A 19 -14.684 -0.671 -8.770 1.00 0.00 C ATOM 264 O LYS A 19 -13.938 -1.590 -9.087 1.00 0.00 O ATOM 265 CB LYS A 19 -14.819 0.009 -6.355 1.00 0.00 C ATOM 266 CG LYS A 19 -14.810 -1.474 -6.050 1.00 0.00 C ATOM 267 CD LYS A 19 -16.102 -1.915 -5.390 1.00 0.00 C ATOM 268 CE LYS A 19 -15.838 -2.945 -4.311 1.00 0.00 C ATOM 269 NZ LYS A 19 -16.014 -4.330 -4.819 1.00 0.00 N ATOM 0 H LYS A 19 -15.351 2.121 -7.515 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.157 0.350 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.246 0.532 -5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.843 0.377 -6.293 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.662 -2.035 -6.973 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.969 -1.707 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.606 -1.051 -4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.773 -2.333 -6.140 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.824 -2.823 -3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.514 -2.776 -3.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.547 -4.890 -4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.537 -4.306 -5.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.082 -4.765 -4.972 1.00 0.00 H new ATOM 283 N GLU A 20 -15.893 -0.500 -9.302 1.00 0.00 N ATOM 284 CA GLU A 20 -16.400 -1.378 -10.351 1.00 0.00 C ATOM 285 C GLU A 20 -15.487 -1.323 -11.565 1.00 0.00 C ATOM 286 O GLU A 20 -15.006 -2.350 -12.046 1.00 0.00 O ATOM 287 CB GLU A 20 -17.820 -0.971 -10.756 1.00 0.00 C ATOM 288 CG GLU A 20 -18.877 -1.305 -9.718 1.00 0.00 C ATOM 289 CD GLU A 20 -20.202 -0.628 -10.004 1.00 0.00 C ATOM 290 OE1 GLU A 20 -20.811 -0.924 -11.055 1.00 0.00 O ATOM 291 OE2 GLU A 20 -20.644 0.199 -9.182 1.00 0.00 O ATOM 0 H GLU A 20 -16.538 0.239 -9.023 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.424 -2.396 -9.963 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.839 0.102 -10.947 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.076 -1.466 -11.693 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.023 -2.385 -9.687 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.523 -1.003 -8.733 1.00 0.00 H new ATOM 298 N ALA A 21 -15.240 -0.111 -12.053 1.00 0.00 N ATOM 299 CA ALA A 21 -14.344 0.079 -13.186 1.00 0.00 C ATOM 300 C ALA A 21 -12.935 -0.421 -12.868 1.00 0.00 C ATOM 301 O ALA A 21 -12.262 -0.988 -13.728 1.00 0.00 O ATOM 302 CB ALA A 21 -14.316 1.541 -13.591 1.00 0.00 C ATOM 0 H ALA A 21 -15.646 0.749 -11.683 1.00 0.00 H new ATOM 0 HA ALA A 21 -14.722 -0.509 -14.022 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.643 1.671 -14.439 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -15.320 1.860 -13.872 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.965 2.144 -12.753 1.00 0.00 H new ATOM 308 N LEU A 22 -12.504 -0.216 -11.627 1.00 0.00 N ATOM 309 CA LEU A 22 -11.195 -0.675 -11.172 1.00 0.00 C ATOM 310 C LEU A 22 -11.119 -2.200 -11.175 1.00 0.00 C ATOM 311 O LEU A 22 -10.163 -2.778 -11.683 1.00 0.00 O ATOM 312 CB LEU A 22 -10.902 -0.148 -9.763 1.00 0.00 C ATOM 313 CG LEU A 22 -9.944 1.039 -9.695 1.00 0.00 C ATOM 314 CD1 LEU A 22 -9.914 1.616 -8.287 1.00 0.00 C ATOM 315 CD2 LEU A 22 -8.549 0.620 -10.131 1.00 0.00 C ATOM 0 H LEU A 22 -13.047 0.269 -10.913 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.447 -0.287 -11.863 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.845 0.140 -9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.488 -0.962 -9.168 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.299 1.812 -10.376 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.227 2.461 -8.255 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.914 1.950 -8.009 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.580 0.850 -7.587 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.878 1.477 -10.077 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.184 -0.169 -9.473 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.584 0.251 -11.156 1.00 0.00 H new ATOM 327 N GLU A 23 -12.138 -2.844 -10.615 1.00 0.00 N ATOM 328 CA GLU A 23 -12.186 -4.299 -10.546 1.00 0.00 C ATOM 329 C GLU A 23 -12.447 -4.894 -11.924 1.00 0.00 C ATOM 330 O GLU A 23 -12.248 -6.090 -12.146 1.00 0.00 O ATOM 331 CB GLU A 23 -13.253 -4.755 -9.549 1.00 0.00 C ATOM 332 CG GLU A 23 -12.737 -4.846 -8.122 1.00 0.00 C ATOM 333 CD GLU A 23 -13.846 -4.994 -7.101 1.00 0.00 C ATOM 334 OE1 GLU A 23 -15.033 -4.970 -7.495 1.00 0.00 O ATOM 335 OE2 GLU A 23 -13.546 -5.121 -5.897 1.00 0.00 O ATOM 0 H GLU A 23 -12.945 -2.378 -10.201 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.217 -4.658 -10.198 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.092 -4.061 -9.582 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.634 -5.730 -9.854 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -12.059 -5.696 -8.040 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -12.157 -3.952 -7.893 1.00 0.00 H new ATOM 342 N LYS A 24 -12.898 -4.056 -12.847 1.00 0.00 N ATOM 343 CA LYS A 24 -13.031 -4.455 -14.240 1.00 0.00 C ATOM 344 C LYS A 24 -11.656 -4.527 -14.899 1.00 0.00 C ATOM 345 O LYS A 24 -11.458 -5.264 -15.867 1.00 0.00 O ATOM 346 CB LYS A 24 -13.918 -3.467 -14.998 1.00 0.00 C ATOM 347 CG LYS A 24 -15.225 -4.068 -15.486 1.00 0.00 C ATOM 348 CD LYS A 24 -16.268 -2.993 -15.744 1.00 0.00 C ATOM 349 CE LYS A 24 -17.605 -3.594 -16.145 1.00 0.00 C ATOM 350 NZ LYS A 24 -18.706 -3.113 -15.273 1.00 0.00 N ATOM 0 H LYS A 24 -13.178 -3.094 -12.655 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.496 -5.440 -14.274 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.138 -2.619 -14.350 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.365 -3.079 -15.854 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.048 -4.633 -16.401 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.602 -4.773 -14.745 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.396 -2.387 -14.847 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.917 -2.327 -16.532 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.823 -3.338 -17.182 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.546 -4.681 -16.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.603 -3.544 -15.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -18.510 -3.380 -14.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.778 -2.078 -15.344 1.00 0.00 H new ATOM 364 N VAL A 25 -10.710 -3.759 -14.364 1.00 0.00 N ATOM 365 CA VAL A 25 -9.340 -3.767 -14.855 1.00 0.00 C ATOM 366 C VAL A 25 -8.656 -5.075 -14.467 1.00 0.00 C ATOM 367 O VAL A 25 -8.610 -5.441 -13.291 1.00 0.00 O ATOM 368 CB VAL A 25 -8.532 -2.571 -14.289 1.00 0.00 C ATOM 369 CG1 VAL A 25 -7.050 -2.702 -14.613 1.00 0.00 C ATOM 370 CG2 VAL A 25 -9.076 -1.254 -14.821 1.00 0.00 C ATOM 0 H VAL A 25 -10.872 -3.120 -13.585 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.372 -3.676 -15.941 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.642 -2.581 -13.205 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.511 -1.848 -14.203 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.662 -3.621 -14.174 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.915 -2.731 -15.694 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.495 -0.428 -14.411 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.005 -1.244 -15.909 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.119 -1.145 -14.525 1.00 0.00 H new ATOM 380 N PRO A 26 -8.131 -5.811 -15.454 1.00 0.00 N ATOM 381 CA PRO A 26 -7.441 -7.072 -15.206 1.00 0.00 C ATOM 382 C PRO A 26 -6.172 -6.867 -14.388 1.00 0.00 C ATOM 383 O PRO A 26 -5.358 -5.990 -14.684 1.00 0.00 O ATOM 384 CB PRO A 26 -7.109 -7.596 -16.610 1.00 0.00 C ATOM 385 CG PRO A 26 -7.992 -6.824 -17.533 1.00 0.00 C ATOM 386 CD PRO A 26 -8.178 -5.483 -16.885 1.00 0.00 C ATOM 0 HA PRO A 26 -8.050 -7.767 -14.627 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.057 -7.441 -16.850 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.299 -8.667 -16.686 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.537 -6.724 -18.518 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.948 -7.328 -17.673 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.391 -4.784 -17.167 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.127 -5.025 -17.165 1.00 0.00 H new ATOM 394 N GLY A 27 -6.008 -7.689 -13.364 1.00 0.00 N ATOM 395 CA GLY A 27 -4.916 -7.515 -12.431 1.00 0.00 C ATOM 396 C GLY A 27 -5.437 -7.104 -11.075 1.00 0.00 C ATOM 397 O GLY A 27 -4.751 -7.226 -10.059 1.00 0.00 O ATOM 0 H GLY A 27 -6.618 -8.481 -13.161 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.353 -8.444 -12.344 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.227 -6.759 -12.806 1.00 0.00 H new ATOM 401 N VAL A 28 -6.663 -6.612 -11.072 1.00 0.00 N ATOM 402 CA VAL A 28 -7.340 -6.220 -9.853 1.00 0.00 C ATOM 403 C VAL A 28 -8.220 -7.359 -9.351 1.00 0.00 C ATOM 404 O VAL A 28 -9.101 -7.832 -10.069 1.00 0.00 O ATOM 405 CB VAL A 28 -8.204 -4.971 -10.091 1.00 0.00 C ATOM 406 CG1 VAL A 28 -9.046 -4.640 -8.864 1.00 0.00 C ATOM 407 CG2 VAL A 28 -7.330 -3.787 -10.473 1.00 0.00 C ATOM 0 H VAL A 28 -7.217 -6.474 -11.917 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.584 -5.989 -9.102 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.884 -5.184 -10.915 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.646 -3.752 -9.063 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.704 -5.479 -8.637 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.391 -4.452 -8.013 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -7.957 -2.911 -10.638 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.624 -3.582 -9.669 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.782 -4.019 -11.386 1.00 0.00 H new ATOM 417 N GLN A 29 -7.972 -7.809 -8.128 1.00 0.00 N ATOM 418 CA GLN A 29 -8.755 -8.894 -7.554 1.00 0.00 C ATOM 419 C GLN A 29 -9.872 -8.346 -6.673 1.00 0.00 C ATOM 420 O GLN A 29 -11.017 -8.790 -6.760 1.00 0.00 O ATOM 421 CB GLN A 29 -7.856 -9.839 -6.751 1.00 0.00 C ATOM 422 CG GLN A 29 -6.758 -10.480 -7.586 1.00 0.00 C ATOM 423 CD GLN A 29 -5.498 -10.776 -6.793 1.00 0.00 C ATOM 424 OE1 GLN A 29 -4.741 -11.684 -7.131 1.00 0.00 O ATOM 425 NE2 GLN A 29 -5.258 -10.010 -5.743 1.00 0.00 N ATOM 0 H GLN A 29 -7.241 -7.443 -7.519 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.207 -9.457 -8.371 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.402 -9.286 -5.929 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.470 -10.623 -6.307 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.134 -11.408 -8.018 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.510 -9.819 -8.417 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.910 -9.266 -5.494 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.420 -10.162 -5.181 1.00 0.00 H new ATOM 434 N SER A 30 -9.545 -7.363 -5.842 1.00 0.00 N ATOM 435 CA SER A 30 -10.528 -6.773 -4.940 1.00 0.00 C ATOM 436 C SER A 30 -10.163 -5.335 -4.593 1.00 0.00 C ATOM 437 O SER A 30 -8.999 -5.026 -4.329 1.00 0.00 O ATOM 438 CB SER A 30 -10.631 -7.600 -3.654 1.00 0.00 C ATOM 439 OG SER A 30 -9.792 -8.745 -3.707 1.00 0.00 O ATOM 0 H SER A 30 -8.611 -6.959 -5.774 1.00 0.00 H new ATOM 0 HA SER A 30 -11.491 -6.773 -5.451 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.354 -6.983 -2.799 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.664 -7.911 -3.501 1.00 0.00 H new ATOM 0 HG SER A 30 -9.878 -9.252 -2.873 1.00 0.00 H new ATOM 445 N ALA A 31 -11.157 -4.459 -4.607 1.00 0.00 N ATOM 446 CA ALA A 31 -10.959 -3.074 -4.220 1.00 0.00 C ATOM 447 C ALA A 31 -11.744 -2.756 -2.953 1.00 0.00 C ATOM 448 O ALA A 31 -12.972 -2.681 -2.967 1.00 0.00 O ATOM 449 CB ALA A 31 -11.363 -2.138 -5.348 1.00 0.00 C ATOM 0 H ALA A 31 -12.112 -4.686 -4.884 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.899 -2.924 -4.015 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.207 -1.105 -5.037 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.757 -2.347 -6.229 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.416 -2.290 -5.587 1.00 0.00 H new ATOM 455 N LEU A 32 -11.023 -2.567 -1.862 1.00 0.00 N ATOM 456 CA LEU A 32 -11.627 -2.276 -0.573 1.00 0.00 C ATOM 457 C LEU A 32 -11.594 -0.775 -0.320 1.00 0.00 C ATOM 458 O LEU A 32 -10.793 -0.278 0.474 1.00 0.00 O ATOM 459 CB LEU A 32 -10.884 -3.014 0.545 1.00 0.00 C ATOM 460 CG LEU A 32 -10.667 -4.512 0.310 1.00 0.00 C ATOM 461 CD1 LEU A 32 -9.220 -4.795 -0.067 1.00 0.00 C ATOM 462 CD2 LEU A 32 -11.062 -5.303 1.547 1.00 0.00 C ATOM 0 H LEU A 32 -10.004 -2.611 -1.844 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.662 -2.617 -0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.912 -2.541 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.439 -2.886 1.474 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.301 -4.825 -0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.089 -5.865 -0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.970 -4.256 -0.981 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.563 -4.467 0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -10.903 -6.366 1.365 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.453 -4.984 2.393 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.114 -5.127 1.771 1.00 0.00 H new ATOM 474 N VAL A 33 -12.456 -0.056 -1.018 1.00 0.00 N ATOM 475 CA VAL A 33 -12.497 1.394 -0.920 1.00 0.00 C ATOM 476 C VAL A 33 -13.043 1.837 0.433 1.00 0.00 C ATOM 477 O VAL A 33 -14.189 1.547 0.781 1.00 0.00 O ATOM 478 CB VAL A 33 -13.348 2.028 -2.044 1.00 0.00 C ATOM 479 CG1 VAL A 33 -12.455 2.741 -3.047 1.00 0.00 C ATOM 480 CG2 VAL A 33 -14.212 0.984 -2.742 1.00 0.00 C ATOM 0 H VAL A 33 -13.140 -0.454 -1.662 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.469 1.740 -1.028 1.00 0.00 H new ATOM 0 HB VAL A 33 -14.015 2.759 -1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -13.069 3.182 -3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.894 3.527 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -11.760 2.026 -3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -14.798 1.462 -3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -13.573 0.218 -3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -14.884 0.524 -2.017 1.00 0.00 H new ATOM 490 N SER A 34 -12.208 2.522 1.197 1.00 0.00 N ATOM 491 CA SER A 34 -12.608 3.056 2.485 1.00 0.00 C ATOM 492 C SER A 34 -13.086 4.495 2.313 1.00 0.00 C ATOM 493 O SER A 34 -12.329 5.447 2.520 1.00 0.00 O ATOM 494 CB SER A 34 -11.436 2.979 3.467 1.00 0.00 C ATOM 495 OG SER A 34 -10.525 1.956 3.088 1.00 0.00 O ATOM 0 H SER A 34 -11.241 2.722 0.943 1.00 0.00 H new ATOM 0 HA SER A 34 -13.429 2.464 2.890 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.919 3.938 3.499 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.810 2.785 4.472 1.00 0.00 H new ATOM 0 HG SER A 34 -9.783 1.925 3.728 1.00 0.00 H new ATOM 501 N TYR A 35 -14.348 4.633 1.923 1.00 0.00 N ATOM 502 CA TYR A 35 -14.933 5.931 1.587 1.00 0.00 C ATOM 503 C TYR A 35 -14.787 6.967 2.713 1.00 0.00 C ATOM 504 O TYR A 35 -14.326 8.078 2.457 1.00 0.00 O ATOM 505 CB TYR A 35 -16.406 5.788 1.187 1.00 0.00 C ATOM 506 CG TYR A 35 -16.860 4.368 0.926 1.00 0.00 C ATOM 507 CD1 TYR A 35 -16.640 3.756 -0.302 1.00 0.00 C ATOM 508 CD2 TYR A 35 -17.500 3.636 1.917 1.00 0.00 C ATOM 509 CE1 TYR A 35 -17.048 2.456 -0.533 1.00 0.00 C ATOM 510 CE2 TYR A 35 -17.909 2.335 1.696 1.00 0.00 C ATOM 511 CZ TYR A 35 -17.708 1.768 0.421 1.00 0.00 C ATOM 512 OH TYR A 35 -18.094 0.455 0.238 1.00 0.00 O ATOM 0 H TYR A 35 -14.996 3.851 1.830 1.00 0.00 H new ATOM 0 HA TYR A 35 -14.366 6.304 0.734 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -17.025 6.212 1.977 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -16.583 6.381 0.290 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.143 4.305 -1.088 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -17.682 4.092 2.879 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -16.837 1.988 -1.483 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -18.374 1.763 2.485 1.00 0.00 H new ATOM 0 HH TYR A 35 -18.556 0.135 1.041 1.00 0.00 H new ATOM 522 N PRO A 36 -15.157 6.640 3.975 1.00 0.00 N ATOM 523 CA PRO A 36 -15.066 7.600 5.089 1.00 0.00 C ATOM 524 C PRO A 36 -13.626 7.956 5.477 1.00 0.00 C ATOM 525 O PRO A 36 -13.393 8.617 6.494 1.00 0.00 O ATOM 526 CB PRO A 36 -15.769 6.882 6.242 1.00 0.00 C ATOM 527 CG PRO A 36 -15.666 5.435 5.916 1.00 0.00 C ATOM 528 CD PRO A 36 -15.715 5.346 4.420 1.00 0.00 C ATOM 0 HA PRO A 36 -15.515 8.556 4.819 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.292 7.106 7.196 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -16.810 7.194 6.325 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.738 5.013 6.302 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -16.484 4.874 6.368 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.126 4.507 4.049 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -16.734 5.204 4.060 1.00 0.00 H new ATOM 536 N LYS A 37 -12.669 7.539 4.661 1.00 0.00 N ATOM 537 CA LYS A 37 -11.263 7.850 4.897 1.00 0.00 C ATOM 538 C LYS A 37 -10.603 8.340 3.608 1.00 0.00 C ATOM 539 O LYS A 37 -9.447 8.763 3.615 1.00 0.00 O ATOM 540 CB LYS A 37 -10.521 6.617 5.422 1.00 0.00 C ATOM 541 CG LYS A 37 -10.989 6.145 6.790 1.00 0.00 C ATOM 542 CD LYS A 37 -9.830 5.637 7.633 1.00 0.00 C ATOM 543 CE LYS A 37 -10.190 4.347 8.356 1.00 0.00 C ATOM 544 NZ LYS A 37 -8.986 3.627 8.844 1.00 0.00 N ATOM 0 H LYS A 37 -12.840 6.981 3.824 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.209 8.640 5.647 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.642 5.802 4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.456 6.842 5.472 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.485 6.965 7.309 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.727 5.352 6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.962 5.468 6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.548 6.397 8.361 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.843 4.574 9.199 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.752 3.699 7.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.276 2.755 9.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.375 3.387 8.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.463 4.235 9.506 1.00 0.00 H new ATOM 558 N GLY A 38 -11.348 8.286 2.505 1.00 0.00 N ATOM 559 CA GLY A 38 -10.818 8.708 1.218 1.00 0.00 C ATOM 560 C GLY A 38 -9.694 7.817 0.728 1.00 0.00 C ATOM 561 O GLY A 38 -8.869 8.229 -0.087 1.00 0.00 O ATOM 0 H GLY A 38 -12.313 7.956 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.622 8.710 0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.456 9.733 1.297 1.00 0.00 H new ATOM 565 N THR A 39 -9.661 6.591 1.220 1.00 0.00 N ATOM 566 CA THR A 39 -8.587 5.675 0.892 1.00 0.00 C ATOM 567 C THR A 39 -9.077 4.524 0.027 1.00 0.00 C ATOM 568 O THR A 39 -10.201 4.047 0.177 1.00 0.00 O ATOM 569 CB THR A 39 -7.943 5.103 2.162 1.00 0.00 C ATOM 570 OG1 THR A 39 -8.110 6.018 3.256 1.00 0.00 O ATOM 571 CG2 THR A 39 -6.467 4.831 1.942 1.00 0.00 C ATOM 0 H THR A 39 -10.367 6.208 1.849 1.00 0.00 H new ATOM 0 HA THR A 39 -7.846 6.247 0.334 1.00 0.00 H new ATOM 0 HB THR A 39 -8.438 4.162 2.401 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.697 5.643 4.062 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.032 4.426 2.856 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.346 4.111 1.132 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.961 5.760 1.680 1.00 0.00 H new ATOM 579 N ALA A 40 -8.225 4.087 -0.879 1.00 0.00 N ATOM 580 CA ALA A 40 -8.526 2.954 -1.728 1.00 0.00 C ATOM 581 C ALA A 40 -7.566 1.809 -1.436 1.00 0.00 C ATOM 582 O ALA A 40 -6.405 1.834 -1.855 1.00 0.00 O ATOM 583 CB ALA A 40 -8.462 3.352 -3.196 1.00 0.00 C ATOM 0 H ALA A 40 -7.310 4.505 -1.046 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.540 2.617 -1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.691 2.487 -3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.188 4.141 -3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.461 3.713 -3.432 1.00 0.00 H new ATOM 589 N GLN A 41 -8.041 0.828 -0.684 1.00 0.00 N ATOM 590 CA GLN A 41 -7.263 -0.368 -0.418 1.00 0.00 C ATOM 591 C GLN A 41 -7.475 -1.339 -1.561 1.00 0.00 C ATOM 592 O GLN A 41 -8.609 -1.599 -1.947 1.00 0.00 O ATOM 593 CB GLN A 41 -7.693 -1.009 0.902 1.00 0.00 C ATOM 594 CG GLN A 41 -6.724 -0.773 2.047 1.00 0.00 C ATOM 595 CD GLN A 41 -6.134 -2.065 2.577 1.00 0.00 C ATOM 596 OE1 GLN A 41 -4.972 -2.376 2.322 1.00 0.00 O ATOM 597 NE2 GLN A 41 -6.925 -2.823 3.320 1.00 0.00 N ATOM 0 H GLN A 41 -8.963 0.838 -0.248 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.208 -0.108 -0.336 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.672 -0.619 1.182 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -7.808 -2.083 0.752 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.919 -0.120 1.710 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -7.239 -0.253 2.855 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.883 -2.529 3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.576 -3.701 3.704 1.00 0.00 H new ATOM 606 N LEU A 42 -6.408 -1.861 -2.123 1.00 0.00 N ATOM 607 CA LEU A 42 -6.546 -2.707 -3.290 1.00 0.00 C ATOM 608 C LEU A 42 -5.748 -3.988 -3.159 1.00 0.00 C ATOM 609 O LEU A 42 -4.559 -3.970 -2.845 1.00 0.00 O ATOM 610 CB LEU A 42 -6.130 -1.947 -4.547 1.00 0.00 C ATOM 611 CG LEU A 42 -7.271 -1.208 -5.248 1.00 0.00 C ATOM 612 CD1 LEU A 42 -6.867 0.221 -5.566 1.00 0.00 C ATOM 613 CD2 LEU A 42 -7.685 -1.941 -6.513 1.00 0.00 C ATOM 0 H LEU A 42 -5.451 -1.719 -1.800 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.597 -2.985 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.356 -1.227 -4.281 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.683 -2.650 -5.250 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.126 -1.180 -4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.692 0.730 -6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.623 0.744 -4.642 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.996 0.216 -6.221 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.498 -1.400 -6.998 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.835 -2.003 -7.192 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.020 -2.946 -6.258 1.00 0.00 H new ATOM 625 N ALA A 43 -6.423 -5.098 -3.397 1.00 0.00 N ATOM 626 CA ALA A 43 -5.786 -6.392 -3.446 1.00 0.00 C ATOM 627 C ALA A 43 -5.528 -6.739 -4.899 1.00 0.00 C ATOM 628 O ALA A 43 -6.326 -7.419 -5.549 1.00 0.00 O ATOM 629 CB ALA A 43 -6.650 -7.451 -2.777 1.00 0.00 C ATOM 0 H ALA A 43 -7.429 -5.123 -3.561 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.843 -6.360 -2.901 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.147 -8.417 -2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.813 -7.181 -1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.610 -7.515 -3.290 1.00 0.00 H new ATOM 635 N ILE A 44 -4.438 -6.208 -5.414 1.00 0.00 N ATOM 636 CA ILE A 44 -4.079 -6.383 -6.812 1.00 0.00 C ATOM 637 C ILE A 44 -3.018 -7.462 -6.977 1.00 0.00 C ATOM 638 O ILE A 44 -2.463 -7.956 -5.995 1.00 0.00 O ATOM 639 CB ILE A 44 -3.556 -5.069 -7.431 1.00 0.00 C ATOM 640 CG1 ILE A 44 -2.745 -4.270 -6.405 1.00 0.00 C ATOM 641 CG2 ILE A 44 -4.713 -4.239 -7.960 1.00 0.00 C ATOM 642 CD1 ILE A 44 -1.533 -3.583 -6.993 1.00 0.00 C ATOM 0 H ILE A 44 -3.776 -5.645 -4.880 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.988 -6.686 -7.333 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.898 -5.319 -8.263 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.391 -3.520 -5.948 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -2.422 -4.940 -5.609 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -4.330 -3.315 -8.394 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.247 -4.804 -8.724 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.394 -4.001 -7.143 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.008 -3.037 -6.209 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.866 -4.329 -7.425 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.850 -2.887 -7.770 1.00 0.00 H new ATOM 654 N VAL A 45 -2.758 -7.829 -8.222 1.00 0.00 N ATOM 655 CA VAL A 45 -1.713 -8.784 -8.537 1.00 0.00 C ATOM 656 C VAL A 45 -0.345 -8.127 -8.394 1.00 0.00 C ATOM 657 O VAL A 45 -0.072 -7.107 -9.032 1.00 0.00 O ATOM 658 CB VAL A 45 -1.874 -9.337 -9.967 1.00 0.00 C ATOM 659 CG1 VAL A 45 -0.677 -10.188 -10.369 1.00 0.00 C ATOM 660 CG2 VAL A 45 -3.162 -10.134 -10.087 1.00 0.00 C ATOM 0 H VAL A 45 -3.262 -7.475 -9.035 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.795 -9.615 -7.836 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.924 -8.490 -10.651 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.821 -10.563 -11.382 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.229 -9.583 -10.331 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.581 -11.028 -9.681 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.260 -10.517 -11.103 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.141 -10.968 -9.385 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.011 -9.490 -9.859 1.00 0.00 H new ATOM 670 N PRO A 46 0.521 -8.694 -7.534 1.00 0.00 N ATOM 671 CA PRO A 46 1.873 -8.180 -7.305 1.00 0.00 C ATOM 672 C PRO A 46 2.652 -8.029 -8.606 1.00 0.00 C ATOM 673 O PRO A 46 3.107 -9.012 -9.194 1.00 0.00 O ATOM 674 CB PRO A 46 2.526 -9.231 -6.395 1.00 0.00 C ATOM 675 CG PRO A 46 1.619 -10.415 -6.433 1.00 0.00 C ATOM 676 CD PRO A 46 0.247 -9.879 -6.712 1.00 0.00 C ATOM 0 HA PRO A 46 1.859 -7.185 -6.861 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.524 -9.490 -6.749 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.636 -8.855 -5.378 1.00 0.00 H new ATOM 0 HG2 PRO A 46 1.928 -11.118 -7.207 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.642 -10.954 -5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.371 -10.604 -7.242 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.281 -9.621 -5.794 1.00 0.00 H new ATOM 684 N GLY A 47 2.777 -6.794 -9.056 1.00 0.00 N ATOM 685 CA GLY A 47 3.444 -6.516 -10.305 1.00 0.00 C ATOM 686 C GLY A 47 2.835 -5.322 -10.998 1.00 0.00 C ATOM 687 O GLY A 47 3.528 -4.573 -11.688 1.00 0.00 O ATOM 0 H GLY A 47 2.423 -5.969 -8.571 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.502 -6.332 -10.121 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.381 -7.388 -10.956 1.00 0.00 H new ATOM 691 N THR A 48 1.532 -5.140 -10.805 1.00 0.00 N ATOM 692 CA THR A 48 0.834 -3.995 -11.361 1.00 0.00 C ATOM 693 C THR A 48 1.227 -2.726 -10.626 1.00 0.00 C ATOM 694 O THR A 48 1.028 -2.603 -9.417 1.00 0.00 O ATOM 695 CB THR A 48 -0.693 -4.182 -11.298 1.00 0.00 C ATOM 696 OG1 THR A 48 -1.023 -5.560 -11.526 1.00 0.00 O ATOM 697 CG2 THR A 48 -1.388 -3.314 -12.336 1.00 0.00 C ATOM 0 H THR A 48 0.941 -5.774 -10.267 1.00 0.00 H new ATOM 0 HA THR A 48 1.125 -3.909 -12.408 1.00 0.00 H new ATOM 0 HB THR A 48 -1.035 -3.881 -10.308 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.995 -5.675 -11.483 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.466 -3.463 -12.272 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.155 -2.266 -12.149 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.042 -3.590 -13.332 1.00 0.00 H new ATOM 705 N SER A 49 1.807 -1.797 -11.363 1.00 0.00 N ATOM 706 CA SER A 49 2.280 -0.562 -10.787 1.00 0.00 C ATOM 707 C SER A 49 1.102 0.313 -10.356 1.00 0.00 C ATOM 708 O SER A 49 0.100 0.411 -11.068 1.00 0.00 O ATOM 709 CB SER A 49 3.161 0.173 -11.799 1.00 0.00 C ATOM 710 OG SER A 49 3.535 -0.693 -12.861 1.00 0.00 O ATOM 0 H SER A 49 1.960 -1.880 -12.368 1.00 0.00 H new ATOM 0 HA SER A 49 2.874 -0.785 -9.901 1.00 0.00 H new ATOM 0 HB2 SER A 49 2.625 1.035 -12.197 1.00 0.00 H new ATOM 0 HB3 SER A 49 4.053 0.554 -11.303 1.00 0.00 H new ATOM 0 HG SER A 49 4.096 -0.205 -13.499 1.00 0.00 H new ATOM 716 N PRO A 50 1.204 0.966 -9.185 1.00 0.00 N ATOM 717 CA PRO A 50 0.129 1.816 -8.659 1.00 0.00 C ATOM 718 C PRO A 50 -0.173 2.996 -9.576 1.00 0.00 C ATOM 719 O PRO A 50 -1.246 3.597 -9.503 1.00 0.00 O ATOM 720 CB PRO A 50 0.673 2.301 -7.310 1.00 0.00 C ATOM 721 CG PRO A 50 2.150 2.122 -7.402 1.00 0.00 C ATOM 722 CD PRO A 50 2.365 0.923 -8.279 1.00 0.00 C ATOM 0 HA PRO A 50 -0.813 1.274 -8.574 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.412 3.344 -7.132 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.256 1.723 -6.485 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.625 3.007 -7.826 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.587 1.968 -6.415 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.306 0.985 -8.825 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.393 -0.001 -7.701 1.00 0.00 H new ATOM 730 N ASP A 51 0.779 3.308 -10.444 1.00 0.00 N ATOM 731 CA ASP A 51 0.603 4.338 -11.459 1.00 0.00 C ATOM 732 C ASP A 51 -0.515 3.945 -12.414 1.00 0.00 C ATOM 733 O ASP A 51 -1.261 4.796 -12.890 1.00 0.00 O ATOM 734 CB ASP A 51 1.919 4.545 -12.225 1.00 0.00 C ATOM 735 CG ASP A 51 1.727 5.113 -13.622 1.00 0.00 C ATOM 736 OD1 ASP A 51 1.450 4.331 -14.556 1.00 0.00 O ATOM 737 OD2 ASP A 51 1.824 6.346 -13.791 1.00 0.00 O ATOM 0 H ASP A 51 1.693 2.856 -10.465 1.00 0.00 H new ATOM 0 HA ASP A 51 0.329 5.275 -10.975 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.560 5.216 -11.654 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.441 3.591 -12.298 1.00 0.00 H new ATOM 742 N ALA A 52 -0.658 2.645 -12.646 1.00 0.00 N ATOM 743 CA ALA A 52 -1.631 2.143 -13.610 1.00 0.00 C ATOM 744 C ALA A 52 -3.038 2.221 -13.040 1.00 0.00 C ATOM 745 O ALA A 52 -3.992 2.525 -13.750 1.00 0.00 O ATOM 746 CB ALA A 52 -1.295 0.716 -14.013 1.00 0.00 C ATOM 0 H ALA A 52 -0.113 1.920 -12.180 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.588 2.770 -14.500 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.031 0.358 -14.732 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.303 0.689 -14.465 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.309 0.076 -13.131 1.00 0.00 H new ATOM 752 N LEU A 53 -3.150 1.969 -11.747 1.00 0.00 N ATOM 753 CA LEU A 53 -4.431 2.037 -11.064 1.00 0.00 C ATOM 754 C LEU A 53 -4.850 3.491 -10.915 1.00 0.00 C ATOM 755 O LEU A 53 -5.996 3.858 -11.188 1.00 0.00 O ATOM 756 CB LEU A 53 -4.338 1.372 -9.698 1.00 0.00 C ATOM 757 CG LEU A 53 -4.150 -0.145 -9.725 1.00 0.00 C ATOM 758 CD1 LEU A 53 -2.772 -0.521 -9.205 1.00 0.00 C ATOM 759 CD2 LEU A 53 -5.230 -0.826 -8.905 1.00 0.00 C ATOM 0 H LEU A 53 -2.366 1.714 -11.147 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.179 1.507 -11.653 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.506 1.816 -9.151 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -5.245 1.600 -9.138 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.232 -0.485 -10.757 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.656 -1.605 -9.232 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.008 -0.059 -9.831 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.662 -0.169 -8.179 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.083 -1.906 -8.934 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -5.176 -0.480 -7.873 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.209 -0.582 -9.318 1.00 0.00 H new ATOM 771 N THR A 54 -3.897 4.316 -10.503 1.00 0.00 N ATOM 772 CA THR A 54 -4.103 5.748 -10.418 1.00 0.00 C ATOM 773 C THR A 54 -4.513 6.298 -11.786 1.00 0.00 C ATOM 774 O THR A 54 -5.431 7.114 -11.895 1.00 0.00 O ATOM 775 CB THR A 54 -2.819 6.448 -9.931 1.00 0.00 C ATOM 776 OG1 THR A 54 -2.461 5.949 -8.636 1.00 0.00 O ATOM 777 CG2 THR A 54 -2.995 7.957 -9.868 1.00 0.00 C ATOM 0 H THR A 54 -2.966 4.010 -10.221 1.00 0.00 H new ATOM 0 HA THR A 54 -4.900 5.945 -9.701 1.00 0.00 H new ATOM 0 HB THR A 54 -2.025 6.232 -10.646 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.003 5.088 -8.732 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.070 8.417 -9.521 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.239 8.337 -10.860 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.803 8.201 -9.178 1.00 0.00 H new ATOM 785 N ALA A 55 -3.836 5.821 -12.827 1.00 0.00 N ATOM 786 CA ALA A 55 -4.136 6.216 -14.200 1.00 0.00 C ATOM 787 C ALA A 55 -5.510 5.723 -14.630 1.00 0.00 C ATOM 788 O ALA A 55 -6.201 6.389 -15.392 1.00 0.00 O ATOM 789 CB ALA A 55 -3.076 5.695 -15.155 1.00 0.00 C ATOM 0 H ALA A 55 -3.069 5.154 -12.744 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.137 7.305 -14.234 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.320 6.001 -16.172 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.104 6.102 -14.877 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.042 4.607 -15.102 1.00 0.00 H new ATOM 795 N ALA A 56 -5.894 4.548 -14.148 1.00 0.00 N ATOM 796 CA ALA A 56 -7.209 3.994 -14.448 1.00 0.00 C ATOM 797 C ALA A 56 -8.297 4.870 -13.852 1.00 0.00 C ATOM 798 O ALA A 56 -9.296 5.160 -14.501 1.00 0.00 O ATOM 799 CB ALA A 56 -7.327 2.568 -13.928 1.00 0.00 C ATOM 0 H ALA A 56 -5.315 3.960 -13.548 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.333 3.971 -15.531 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.316 2.176 -14.163 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -6.568 1.945 -14.400 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.182 2.561 -12.848 1.00 0.00 H new ATOM 805 N VAL A 57 -8.081 5.312 -12.619 1.00 0.00 N ATOM 806 CA VAL A 57 -9.013 6.210 -11.952 1.00 0.00 C ATOM 807 C VAL A 57 -8.991 7.576 -12.629 1.00 0.00 C ATOM 808 O VAL A 57 -10.018 8.248 -12.737 1.00 0.00 O ATOM 809 CB VAL A 57 -8.684 6.368 -10.451 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.706 7.259 -9.760 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.624 5.008 -9.771 1.00 0.00 C ATOM 0 H VAL A 57 -7.265 5.062 -12.060 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.008 5.772 -12.032 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.706 6.843 -10.369 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.451 7.354 -8.704 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.702 8.245 -10.224 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.698 6.817 -9.856 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.391 5.140 -8.714 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.588 4.508 -9.871 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.850 4.400 -10.240 1.00 0.00 H new ATOM 821 N ALA A 58 -7.813 7.972 -13.098 1.00 0.00 N ATOM 822 CA ALA A 58 -7.672 9.213 -13.848 1.00 0.00 C ATOM 823 C ALA A 58 -8.438 9.124 -15.166 1.00 0.00 C ATOM 824 O ALA A 58 -9.217 10.014 -15.515 1.00 0.00 O ATOM 825 CB ALA A 58 -6.201 9.511 -14.106 1.00 0.00 C ATOM 0 H ALA A 58 -6.944 7.453 -12.972 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.091 10.028 -13.258 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.111 10.441 -14.667 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.677 9.609 -13.155 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.760 8.696 -14.681 1.00 0.00 H new ATOM 831 N GLY A 59 -8.230 8.024 -15.879 1.00 0.00 N ATOM 832 CA GLY A 59 -8.919 7.795 -17.134 1.00 0.00 C ATOM 833 C GLY A 59 -10.390 7.491 -16.936 1.00 0.00 C ATOM 834 O GLY A 59 -11.167 7.497 -17.892 1.00 0.00 O ATOM 0 H GLY A 59 -7.589 7.279 -15.606 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.814 8.675 -17.769 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.446 6.965 -17.659 1.00 0.00 H new ATOM 838 N LEU A 60 -10.777 7.213 -15.698 1.00 0.00 N ATOM 839 CA LEU A 60 -12.183 7.011 -15.364 1.00 0.00 C ATOM 840 C LEU A 60 -12.929 8.343 -15.350 1.00 0.00 C ATOM 841 O LEU A 60 -14.160 8.381 -15.289 1.00 0.00 O ATOM 842 CB LEU A 60 -12.313 6.339 -13.996 1.00 0.00 C ATOM 843 CG LEU A 60 -12.714 4.860 -14.008 1.00 0.00 C ATOM 844 CD1 LEU A 60 -12.342 4.197 -15.329 1.00 0.00 C ATOM 845 CD2 LEU A 60 -12.057 4.134 -12.843 1.00 0.00 C ATOM 0 H LEU A 60 -10.138 7.122 -14.908 1.00 0.00 H new ATOM 0 HA LEU A 60 -12.623 6.366 -16.125 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.360 6.432 -13.476 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -13.050 6.890 -13.412 1.00 0.00 H new ATOM 0 HG LEU A 60 -13.797 4.799 -13.900 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -12.639 3.149 -15.306 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.856 4.702 -16.147 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.265 4.265 -15.480 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -12.347 3.083 -12.859 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.973 4.213 -12.930 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.379 4.585 -11.905 1.00 0.00 H new ATOM 857 N GLY A 61 -12.178 9.436 -15.411 1.00 0.00 N ATOM 858 CA GLY A 61 -12.776 10.752 -15.351 1.00 0.00 C ATOM 859 C GLY A 61 -12.659 11.347 -13.966 1.00 0.00 C ATOM 860 O GLY A 61 -13.278 12.366 -13.654 1.00 0.00 O ATOM 0 H GLY A 61 -11.162 9.432 -15.501 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.290 11.408 -16.073 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -13.827 10.689 -15.635 1.00 0.00 H new ATOM 864 N TYR A 62 -11.866 10.695 -13.135 1.00 0.00 N ATOM 865 CA TYR A 62 -11.623 11.152 -11.783 1.00 0.00 C ATOM 866 C TYR A 62 -10.134 11.407 -11.607 1.00 0.00 C ATOM 867 O TYR A 62 -9.436 11.733 -12.568 1.00 0.00 O ATOM 868 CB TYR A 62 -12.102 10.109 -10.761 1.00 0.00 C ATOM 869 CG TYR A 62 -13.590 9.839 -10.797 1.00 0.00 C ATOM 870 CD1 TYR A 62 -14.139 8.986 -11.747 1.00 0.00 C ATOM 871 CD2 TYR A 62 -14.444 10.435 -9.879 1.00 0.00 C ATOM 872 CE1 TYR A 62 -15.497 8.738 -11.783 1.00 0.00 C ATOM 873 CE2 TYR A 62 -15.802 10.192 -9.908 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.323 9.342 -10.859 1.00 0.00 C ATOM 875 OH TYR A 62 -17.676 9.100 -10.890 1.00 0.00 O ATOM 0 H TYR A 62 -11.374 9.836 -13.380 1.00 0.00 H new ATOM 0 HA TYR A 62 -12.180 12.073 -11.612 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.571 9.174 -10.938 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.830 10.446 -9.761 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -13.493 8.509 -12.469 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -14.039 11.100 -9.130 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -15.909 8.076 -12.530 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -16.453 10.666 -9.189 1.00 0.00 H new ATOM 0 HH TYR A 62 -18.115 9.601 -10.171 1.00 0.00 H new ATOM 885 N LYS A 63 -9.651 11.244 -10.389 1.00 0.00 N ATOM 886 CA LYS A 63 -8.236 11.400 -10.104 1.00 0.00 C ATOM 887 C LYS A 63 -7.874 10.599 -8.865 1.00 0.00 C ATOM 888 O LYS A 63 -8.616 10.592 -7.880 1.00 0.00 O ATOM 889 CB LYS A 63 -7.884 12.879 -9.909 1.00 0.00 C ATOM 890 CG LYS A 63 -6.413 13.136 -9.601 1.00 0.00 C ATOM 891 CD LYS A 63 -5.501 12.600 -10.696 1.00 0.00 C ATOM 892 CE LYS A 63 -4.081 13.119 -10.539 1.00 0.00 C ATOM 893 NZ LYS A 63 -3.135 12.050 -10.120 1.00 0.00 N ATOM 0 H LYS A 63 -10.220 11.003 -9.578 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.661 11.025 -10.951 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -8.156 13.428 -10.811 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.489 13.281 -9.097 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.249 14.207 -9.484 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -6.154 12.668 -8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.497 11.510 -10.667 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.891 12.892 -11.671 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.746 13.548 -11.483 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.069 13.922 -9.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.293 12.481 -9.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.599 11.428 -9.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.851 11.493 -10.951 1.00 0.00 H new ATOM 907 N ALA A 64 -6.761 9.893 -8.932 1.00 0.00 N ATOM 908 CA ALA A 64 -6.243 9.184 -7.779 1.00 0.00 C ATOM 909 C ALA A 64 -4.858 9.705 -7.437 1.00 0.00 C ATOM 910 O ALA A 64 -4.250 10.434 -8.223 1.00 0.00 O ATOM 911 CB ALA A 64 -6.206 7.686 -8.043 1.00 0.00 C ATOM 0 H ALA A 64 -6.197 9.796 -9.776 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.904 9.358 -6.930 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.814 7.171 -7.166 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -7.214 7.329 -8.253 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.563 7.483 -8.900 1.00 0.00 H new ATOM 917 N THR A 65 -4.377 9.351 -6.262 1.00 0.00 N ATOM 918 CA THR A 65 -3.056 9.756 -5.825 1.00 0.00 C ATOM 919 C THR A 65 -2.321 8.581 -5.190 1.00 0.00 C ATOM 920 O THR A 65 -2.816 7.968 -4.243 1.00 0.00 O ATOM 921 CB THR A 65 -3.143 10.917 -4.814 1.00 0.00 C ATOM 922 OG1 THR A 65 -4.517 11.182 -4.485 1.00 0.00 O ATOM 923 CG2 THR A 65 -2.514 12.180 -5.375 1.00 0.00 C ATOM 0 H THR A 65 -4.886 8.779 -5.588 1.00 0.00 H new ATOM 0 HA THR A 65 -2.503 10.094 -6.702 1.00 0.00 H new ATOM 0 HB THR A 65 -2.597 10.621 -3.918 1.00 0.00 H new ATOM 0 HG1 THR A 65 -4.977 11.545 -5.270 1.00 0.00 H new ATOM 0 HG21 THR A 65 -2.590 12.982 -4.640 1.00 0.00 H new ATOM 0 HG22 THR A 65 -1.464 11.994 -5.602 1.00 0.00 H new ATOM 0 HG23 THR A 65 -3.036 12.472 -6.286 1.00 0.00 H new ATOM 931 N LEU A 66 -1.160 8.250 -5.730 1.00 0.00 N ATOM 932 CA LEU A 66 -0.363 7.160 -5.191 1.00 0.00 C ATOM 933 C LEU A 66 0.332 7.598 -3.908 1.00 0.00 C ATOM 934 O LEU A 66 1.070 8.587 -3.895 1.00 0.00 O ATOM 935 CB LEU A 66 0.669 6.667 -6.214 1.00 0.00 C ATOM 936 CG LEU A 66 1.015 7.651 -7.332 1.00 0.00 C ATOM 937 CD1 LEU A 66 2.444 8.150 -7.185 1.00 0.00 C ATOM 938 CD2 LEU A 66 0.820 6.998 -8.691 1.00 0.00 C ATOM 0 H LEU A 66 -0.749 8.718 -6.538 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.035 6.332 -4.965 1.00 0.00 H new ATOM 0 HB2 LEU A 66 1.586 6.411 -5.683 1.00 0.00 H new ATOM 0 HB3 LEU A 66 0.295 5.748 -6.666 1.00 0.00 H new ATOM 0 HG LEU A 66 0.343 8.506 -7.256 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.670 8.849 -7.990 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.556 8.654 -6.225 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.131 7.305 -7.234 1.00 0.00 H new ATOM 0 HD21 LEU A 66 1.070 7.711 -9.477 1.00 0.00 H new ATOM 0 HD22 LEU A 66 1.469 6.126 -8.772 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.219 6.688 -8.800 1.00 0.00 H new ATOM 950 N ALA A 67 0.077 6.870 -2.832 1.00 0.00 N ATOM 951 CA ALA A 67 0.676 7.166 -1.541 1.00 0.00 C ATOM 952 C ALA A 67 0.708 5.909 -0.683 1.00 0.00 C ATOM 953 O ALA A 67 0.039 5.831 0.343 1.00 0.00 O ATOM 954 CB ALA A 67 -0.091 8.277 -0.834 1.00 0.00 C ATOM 0 H ALA A 67 -0.547 6.063 -2.829 1.00 0.00 H new ATOM 0 HA ALA A 67 1.698 7.509 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.374 8.483 0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -0.072 9.179 -1.446 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.124 7.965 -0.680 1.00 0.00 H new ATOM 960 N ASP A 68 1.480 4.926 -1.130 1.00 0.00 N ATOM 961 CA ASP A 68 1.579 3.637 -0.448 1.00 0.00 C ATOM 962 C ASP A 68 1.972 3.798 1.016 1.00 0.00 C ATOM 963 O ASP A 68 2.720 4.713 1.369 1.00 0.00 O ATOM 964 CB ASP A 68 2.590 2.747 -1.158 1.00 0.00 C ATOM 965 CG ASP A 68 2.503 1.306 -0.711 1.00 0.00 C ATOM 966 OD1 ASP A 68 1.399 0.726 -0.775 1.00 0.00 O ATOM 967 OD2 ASP A 68 3.537 0.744 -0.289 1.00 0.00 O ATOM 0 H ASP A 68 2.053 4.997 -1.971 1.00 0.00 H new ATOM 0 HA ASP A 68 0.594 3.172 -0.480 1.00 0.00 H new ATOM 0 HB2 ASP A 68 2.425 2.801 -2.234 1.00 0.00 H new ATOM 0 HB3 ASP A 68 3.596 3.123 -0.970 1.00 0.00 H new ATOM 972 N ALA A 69 1.451 2.901 1.854 1.00 0.00 N ATOM 973 CA ALA A 69 1.694 2.921 3.295 1.00 0.00 C ATOM 974 C ALA A 69 1.140 4.194 3.925 1.00 0.00 C ATOM 975 O ALA A 69 1.728 4.692 4.907 1.00 0.00 O ATOM 976 CB ALA A 69 3.178 2.755 3.600 1.00 0.00 C ATOM 977 OXT ALA A 69 0.099 4.687 3.446 1.00 0.00 O ATOM 0 H ALA A 69 0.846 2.138 1.550 1.00 0.00 H new ATOM 0 HA ALA A 69 1.167 2.076 3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 69 3.332 2.773 4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 69 3.527 1.803 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 69 3.737 3.570 3.140 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -19.112 10.808 -3.389 1.00 0.00 HG2+