USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 355 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 NoAdj-H: A 19 LYS HZ2 : A 19 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 19 LYS HZ3 : A 19 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 28 THR OG1 : rot -35:sc= 0.266 USER MOD Set 1.2: A 37 HIS :FLIP no HD1:sc= -3.75! C(o=-4.9!,f=-3.5!) USER MOD Single : A 18 SER OG : rot 139:sc= -7.61! USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.826 (180deg=-0.878) USER MOD Single : A 22 THR OG1 : rot 86:sc= -11.2! USER MOD Single : A 30 HIS : no HD1:sc= -16.6! C(o=-17!,f=-18!) USER MOD Single : A 32 THR OG1 : rot 81:sc= -8.22! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 90:sc= -40.2! USER MOD Single : A 42 SER OG : rot 3:sc= -32.4! USER MOD Single : A 46 HIS :FLIP no HE2:sc= -1.65! C(o=-4.7!,f=-1.7!) USER MOD Single : A 47 LYS NZ :NH3+ -140:sc= -4.52! (180deg=-4.9!) USER MOD Single : A 57 MET CE :methyl -118:sc= -18.8! (180deg=-27.4!) USER MOD Single : A 58 HIS :FLIP no HD1:sc= -1.98! C(o=-14!,f=-2!) USER MOD Single : A 60 ASN : amide:sc= -1.08 K(o=-1.1,f=-4.2!) USER MOD Single : A 63 LYS NZ :NH3+ -125:sc= -6.15! (180deg=-6.49!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 95.538 -10.736 -4.144 1.00 4.23 N ATOM 2 CA ARG A 16 94.844 -11.086 -3.643 1.00 4.41 C ATOM 3 C ARG A 16 94.061 -10.867 -2.845 1.00 4.47 C ATOM 4 O ARG A 16 94.052 -10.762 -2.538 1.00 5.07 O ATOM 5 CB ARG A 16 95.199 -11.447 -3.552 1.00 4.89 C ATOM 6 CG ARG A 16 95.478 -11.999 -3.674 1.00 5.42 C ATOM 7 CD ARG A 16 95.747 -12.558 -3.859 1.00 5.84 C ATOM 8 NE ARG A 16 95.665 -13.203 -4.039 1.00 6.29 N ATOM 9 CZ ARG A 16 95.852 -13.664 -4.120 1.00 6.99 C ATOM 10 NH1 ARG A 16 96.134 -13.554 -4.037 1.00 7.36 N ATOM 11 NH2 ARG A 16 95.758 -14.237 -4.283 1.00 7.59 N ATOM 0 HA ARG A 16 93.861 -10.915 -4.081 1.00 4.41 H new ATOM 0 HB2 ARG A 16 96.083 -10.812 -3.604 1.00 4.89 H new ATOM 0 HB3 ARG A 16 94.986 -11.611 -2.496 1.00 4.89 H new ATOM 0 HG2 ARG A 16 96.411 -11.663 -3.223 1.00 5.42 H new ATOM 0 HG3 ARG A 16 94.906 -12.497 -2.891 1.00 5.42 H new ATOM 0 HD2 ARG A 16 96.314 -12.205 -4.720 1.00 5.84 H new ATOM 0 HD3 ARG A 16 96.457 -12.691 -3.043 1.00 5.84 H new ATOM 0 HE ARG A 16 94.671 -13.287 -4.253 1.00 6.29 H new ATOM 0 HH11 ARG A 16 96.241 -12.576 -3.767 1.00 7.36 H new ATOM 0 HH12 ARG A 16 96.944 -14.174 -4.037 1.00 7.36 H new ATOM 0 HH21 ARG A 16 94.821 -14.547 -4.540 1.00 7.59 H new ATOM 0 HH22 ARG A 16 96.536 -14.896 -4.301 1.00 7.59 H new ATOM 25 N GLU A 17 93.404 -10.800 -2.515 1.00 4.22 N ATOM 26 CA GLU A 17 92.618 -10.593 -1.755 1.00 4.50 C ATOM 27 C GLU A 17 91.851 -9.817 -1.392 1.00 3.93 C ATOM 28 O GLU A 17 91.748 -9.810 -1.509 1.00 3.94 O ATOM 29 CB GLU A 17 92.938 -10.706 -1.246 1.00 5.02 C ATOM 30 CG GLU A 17 93.117 -11.221 -1.062 1.00 6.02 C ATOM 31 CD GLU A 17 93.347 -11.586 -0.875 1.00 6.68 C ATOM 32 OE1 GLU A 17 93.525 -11.794 -0.782 1.00 7.10 O ATOM 33 OE2 GLU A 17 93.349 -11.664 -0.822 1.00 7.07 O ATOM 0 HA GLU A 17 91.842 -11.012 -2.396 1.00 4.50 H new ATOM 0 HB2 GLU A 17 93.837 -10.095 -1.325 1.00 5.02 H new ATOM 0 HB3 GLU A 17 92.344 -10.295 -0.430 1.00 5.02 H new ATOM 0 HG2 GLU A 17 92.193 -11.432 -0.524 1.00 6.02 H new ATOM 0 HG3 GLU A 17 93.027 -11.686 -2.044 1.00 6.02 H new ATOM 40 N SER A 18 91.315 -9.164 -0.953 1.00 3.84 N ATOM 41 CA SER A 18 90.556 -8.382 -0.576 1.00 3.43 C ATOM 42 C SER A 18 90.541 -7.523 -0.770 1.00 2.47 C ATOM 43 O SER A 18 90.746 -7.418 -0.880 1.00 2.92 O ATOM 44 CB SER A 18 90.210 -8.104 0.388 1.00 4.25 C ATOM 45 OG SER A 18 89.941 -8.268 0.806 1.00 4.82 O ATOM 0 HA SER A 18 90.090 -9.210 -1.111 1.00 3.43 H new ATOM 0 HB2 SER A 18 91.147 -7.807 0.858 1.00 4.25 H new ATOM 0 HB3 SER A 18 89.669 -7.188 0.149 1.00 4.25 H new ATOM 0 HG SER A 18 90.393 -7.970 1.623 1.00 4.82 H new ATOM 51 N LYS A 19 90.301 -6.910 -0.813 1.00 1.68 N ATOM 52 CA LYS A 19 90.268 -6.069 -0.995 1.00 0.94 C ATOM 53 C LYS A 19 89.892 -4.899 -0.115 1.00 0.83 C ATOM 54 O LYS A 19 89.620 -5.007 1.003 1.00 1.16 O ATOM 55 CB LYS A 19 89.896 -6.300 -1.763 1.00 1.31 C ATOM 56 CG LYS A 19 89.886 -7.468 -2.064 1.00 1.76 C ATOM 57 CD LYS A 19 90.069 -7.658 -2.467 1.00 2.47 C ATOM 58 CE LYS A 19 89.716 -8.497 -2.795 1.00 3.36 C ATOM 59 NZ LYS A 19 89.559 -8.659 -2.980 1.00 4.23 N ATOM 0 HA LYS A 19 91.142 -5.426 -0.891 1.00 0.94 H new ATOM 0 HB2 LYS A 19 88.864 -5.951 -1.751 1.00 1.31 H new ATOM 0 HB3 LYS A 19 90.407 -5.756 -2.557 1.00 1.31 H new ATOM 0 HG2 LYS A 19 90.380 -7.988 -1.243 1.00 1.76 H new ATOM 0 HG3 LYS A 19 88.838 -7.768 -2.047 1.00 1.76 H new ATOM 0 HD2 LYS A 19 89.952 -6.920 -3.261 1.00 2.47 H new ATOM 0 HD3 LYS A 19 91.140 -7.791 -2.311 1.00 2.47 H new ATOM 0 HE2 LYS A 19 90.662 -9.029 -2.895 1.00 3.36 H new ATOM 0 HE3 LYS A 19 89.255 -8.839 -1.868 1.00 3.36 H new ATOM 0 HZ1 LYS A 19 89.807 -9.662 -2.860 1.00 4.23 H new ATOM 73 N CYS A 20 89.887 -3.782 -0.638 1.00 0.51 N ATOM 74 CA CYS A 20 89.559 -2.566 0.076 1.00 0.40 C ATOM 75 C CYS A 20 88.107 -2.288 0.093 1.00 0.58 C ATOM 76 O CYS A 20 87.557 -1.714 0.703 1.00 0.88 O ATOM 77 CB CYS A 20 90.256 -1.400 -0.519 1.00 0.44 C ATOM 78 SG CYS A 20 90.090 0.144 0.333 1.00 0.37 S ATOM 0 H CYS A 20 90.115 -3.628 -1.620 1.00 0.51 H new ATOM 0 HA CYS A 20 89.891 -2.722 1.102 1.00 0.40 H new ATOM 0 HB2 CYS A 20 91.317 -1.637 -0.590 1.00 0.44 H new ATOM 0 HB3 CYS A 20 89.890 -1.268 -1.537 1.00 0.44 H new ATOM 83 N PRO A 21 87.462 -2.651 -0.579 1.00 1.23 N ATOM 84 CA PRO A 21 86.081 -2.396 -0.615 1.00 1.57 C ATOM 85 C PRO A 21 85.285 -2.589 0.502 1.00 1.20 C ATOM 86 O PRO A 21 84.667 -3.502 0.691 1.00 1.59 O ATOM 87 CB PRO A 21 85.696 -3.190 -1.497 1.00 2.28 C ATOM 88 CG PRO A 21 86.862 -3.454 -1.913 1.00 2.74 C ATOM 89 CD PRO A 21 88.015 -3.310 -1.354 1.00 2.00 C ATOM 0 HA PRO A 21 85.969 -1.321 -0.756 1.00 1.57 H new ATOM 0 HB2 PRO A 21 85.162 -4.056 -1.106 1.00 2.28 H new ATOM 0 HB3 PRO A 21 85.054 -2.733 -2.250 1.00 2.28 H new ATOM 0 HG2 PRO A 21 86.821 -4.512 -2.174 1.00 2.74 H new ATOM 0 HG3 PRO A 21 86.946 -2.898 -2.847 1.00 2.74 H new ATOM 0 HD2 PRO A 21 88.471 -4.220 -0.964 1.00 2.00 H new ATOM 0 HD3 PRO A 21 88.773 -2.805 -1.952 1.00 2.00 H new ATOM 97 N THR A 22 85.311 -1.723 1.247 1.00 0.64 N ATOM 98 CA THR A 22 84.594 -1.800 2.355 1.00 0.77 C ATOM 99 C THR A 22 83.256 -1.206 2.258 1.00 0.65 C ATOM 100 O THR A 22 82.992 -0.531 1.352 1.00 0.58 O ATOM 101 CB THR A 22 85.291 -1.198 3.312 1.00 1.20 C ATOM 102 OG1 THR A 22 85.822 -1.069 3.379 1.00 2.05 O ATOM 103 CG2 THR A 22 85.527 -1.084 4.029 1.00 1.71 C ATOM 0 H THR A 22 85.854 -0.867 1.134 1.00 0.64 H new ATOM 0 HA THR A 22 84.415 -2.854 2.566 1.00 0.77 H new ATOM 0 HB THR A 22 84.302 -1.106 2.863 1.00 1.20 H new ATOM 0 HG1 THR A 22 86.005 -0.205 2.955 1.00 2.05 H new ATOM 0 HG21 THR A 22 86.235 -0.256 4.052 1.00 1.71 H new ATOM 0 HG22 THR A 22 84.671 -0.847 4.661 1.00 1.71 H new ATOM 0 HG23 THR A 22 86.013 -1.987 4.400 1.00 1.71 H new ATOM 111 N PRO A 23 82.387 -1.433 3.189 1.00 0.91 N ATOM 112 CA PRO A 23 81.082 -0.896 3.185 1.00 1.04 C ATOM 113 C PRO A 23 81.045 0.499 2.814 1.00 0.89 C ATOM 114 O PRO A 23 80.159 0.985 2.422 1.00 1.29 O ATOM 115 CB PRO A 23 80.599 -1.055 4.539 1.00 1.38 C ATOM 116 CG PRO A 23 81.445 -2.023 5.083 1.00 1.57 C ATOM 117 CD PRO A 23 82.600 -2.217 4.316 1.00 1.28 C ATOM 0 HA PRO A 23 80.469 -1.412 2.446 1.00 1.04 H new ATOM 0 HB2 PRO A 23 80.652 -0.119 5.095 1.00 1.38 H new ATOM 0 HB3 PRO A 23 79.558 -1.378 4.557 1.00 1.38 H new ATOM 0 HG2 PRO A 23 81.729 -1.727 6.093 1.00 1.57 H new ATOM 0 HG3 PRO A 23 80.906 -2.967 5.167 1.00 1.57 H new ATOM 0 HD2 PRO A 23 83.495 -1.907 4.855 1.00 1.28 H new ATOM 0 HD3 PRO A 23 82.734 -3.266 4.053 1.00 1.28 H new ATOM 125 N GLY A 24 82.020 1.135 2.939 1.00 0.73 N ATOM 126 CA GLY A 24 82.090 2.460 2.613 1.00 0.94 C ATOM 127 C GLY A 24 82.879 2.746 1.369 1.00 0.86 C ATOM 128 O GLY A 24 82.473 3.309 0.538 1.00 1.34 O ATOM 0 H GLY A 24 82.894 0.754 3.300 1.00 0.73 H new ATOM 0 HA2 GLY A 24 81.078 2.845 2.485 1.00 0.94 H new ATOM 0 HA3 GLY A 24 82.535 3.005 3.446 1.00 0.94 H new ATOM 132 N CYS A 25 84.009 2.371 1.232 1.00 0.47 N ATOM 133 CA CYS A 25 84.832 2.616 0.062 1.00 0.37 C ATOM 134 C CYS A 25 84.138 2.135 -1.196 1.00 0.41 C ATOM 135 O CYS A 25 83.290 1.256 -1.143 1.00 0.49 O ATOM 136 CB CYS A 25 86.210 1.956 0.167 1.00 0.30 C ATOM 137 SG CYS A 25 87.249 2.380 -1.249 1.00 0.43 S ATOM 0 H CYS A 25 84.494 1.834 1.951 1.00 0.47 H new ATOM 0 HA CYS A 25 84.979 3.695 0.010 1.00 0.37 H new ATOM 0 HB2 CYS A 25 86.699 2.274 1.088 1.00 0.30 H new ATOM 0 HB3 CYS A 25 86.094 0.874 0.225 1.00 0.30 H new ATOM 142 N ASP A 26 84.496 2.718 -2.329 1.00 0.45 N ATOM 143 CA ASP A 26 83.901 2.345 -3.592 1.00 0.57 C ATOM 144 C ASP A 26 84.821 1.449 -4.396 1.00 0.47 C ATOM 145 O ASP A 26 84.384 0.505 -5.027 1.00 0.56 O ATOM 146 CB ASP A 26 83.572 3.579 -4.392 1.00 0.74 C ATOM 147 CG ASP A 26 82.633 3.295 -5.522 1.00 0.93 C ATOM 148 OD1 ASP A 26 82.166 3.041 -5.871 1.00 1.37 O ATOM 149 OD2 ASP A 26 82.364 3.328 -6.057 1.00 1.58 O ATOM 0 H ASP A 26 85.199 3.454 -2.394 1.00 0.45 H new ATOM 0 HA ASP A 26 82.987 1.791 -3.378 1.00 0.57 H new ATOM 0 HB2 ASP A 26 83.129 4.327 -3.735 1.00 0.74 H new ATOM 0 HB3 ASP A 26 84.493 4.008 -4.788 1.00 0.74 H new ATOM 154 N GLY A 27 86.096 1.757 -4.376 1.00 0.36 N ATOM 155 CA GLY A 27 87.052 0.974 -5.117 1.00 0.33 C ATOM 156 C GLY A 27 87.160 1.435 -6.540 1.00 0.36 C ATOM 157 O GLY A 27 87.103 0.648 -7.471 1.00 0.45 O ATOM 0 H GLY A 27 86.493 2.540 -3.857 1.00 0.36 H new ATOM 0 HA2 GLY A 27 88.028 1.042 -4.637 1.00 0.33 H new ATOM 0 HA3 GLY A 27 86.758 -0.075 -5.095 1.00 0.33 H new ATOM 161 N THR A 28 87.303 2.721 -6.691 1.00 0.37 N ATOM 162 CA THR A 28 87.414 3.342 -7.981 1.00 0.45 C ATOM 163 C THR A 28 88.164 4.659 -7.878 1.00 0.49 C ATOM 164 O THR A 28 87.800 5.505 -7.374 1.00 0.99 O ATOM 165 CB THR A 28 86.018 3.539 -8.558 1.00 0.58 C ATOM 166 OG1 THR A 28 85.802 2.715 -9.662 1.00 0.63 O ATOM 167 CG2 THR A 28 85.711 4.929 -8.985 1.00 0.70 C ATOM 0 H THR A 28 87.346 3.377 -5.911 1.00 0.37 H new ATOM 0 HA THR A 28 87.984 2.699 -8.651 1.00 0.45 H new ATOM 0 HB THR A 28 85.360 3.284 -7.727 1.00 0.58 H new ATOM 0 HG1 THR A 28 86.634 2.626 -10.172 1.00 0.63 H new ATOM 0 HG21 THR A 28 84.697 4.972 -9.382 1.00 0.70 H new ATOM 0 HG22 THR A 28 85.795 5.599 -8.130 1.00 0.70 H new ATOM 0 HG23 THR A 28 86.416 5.237 -9.757 1.00 0.70 H new ATOM 175 N GLY A 29 89.207 4.826 -8.363 1.00 0.58 N ATOM 176 CA GLY A 29 89.988 6.041 -8.323 1.00 0.62 C ATOM 177 C GLY A 29 91.263 5.900 -7.525 1.00 0.56 C ATOM 178 O GLY A 29 91.760 6.803 -6.998 1.00 0.92 O ATOM 0 H GLY A 29 89.677 4.085 -8.883 1.00 0.58 H new ATOM 0 HA2 GLY A 29 90.235 6.341 -9.341 1.00 0.62 H new ATOM 0 HA3 GLY A 29 89.384 6.840 -7.893 1.00 0.62 H new ATOM 182 N HIS A 30 91.806 4.766 -7.474 1.00 0.23 N ATOM 183 CA HIS A 30 93.059 4.472 -6.771 1.00 0.18 C ATOM 184 C HIS A 30 93.512 5.611 -5.866 1.00 0.21 C ATOM 185 O HIS A 30 92.766 6.518 -5.585 1.00 0.34 O ATOM 186 CB HIS A 30 94.110 4.179 -7.818 1.00 0.14 C ATOM 187 CG HIS A 30 95.140 3.150 -7.464 1.00 0.18 C ATOM 188 ND1 HIS A 30 96.436 3.499 -7.184 1.00 0.23 N ATOM 189 CD2 HIS A 30 95.036 1.802 -7.453 1.00 0.23 C ATOM 190 CE1 HIS A 30 97.088 2.361 -7.019 1.00 0.28 C ATOM 191 NE2 HIS A 30 96.279 1.309 -7.171 1.00 0.29 N ATOM 0 H HIS A 30 91.404 3.947 -7.930 1.00 0.23 H new ATOM 0 HA HIS A 30 92.902 3.616 -6.115 1.00 0.18 H new ATOM 0 HB2 HIS A 30 93.604 3.856 -8.728 1.00 0.14 H new ATOM 0 HB3 HIS A 30 94.625 5.110 -8.054 1.00 0.14 H new ATOM 0 HD2 HIS A 30 94.141 1.225 -7.633 1.00 0.23 H new ATOM 0 HE1 HIS A 30 98.141 2.291 -6.790 1.00 0.28 H new ATOM 0 HE2 HIS A 30 96.539 0.326 -7.092 1.00 0.29 H new ATOM 199 N VAL A 31 94.739 5.541 -5.406 1.00 0.20 N ATOM 200 CA VAL A 31 95.300 6.562 -4.518 1.00 0.26 C ATOM 201 C VAL A 31 95.318 7.960 -5.135 1.00 0.27 C ATOM 202 O VAL A 31 95.176 8.944 -4.421 1.00 0.37 O ATOM 203 CB VAL A 31 96.725 6.195 -4.069 1.00 0.32 C ATOM 204 CG1 VAL A 31 97.664 6.137 -5.255 1.00 0.34 C ATOM 205 CG2 VAL A 31 97.232 7.175 -3.027 1.00 0.40 C ATOM 0 H VAL A 31 95.384 4.783 -5.629 1.00 0.20 H new ATOM 0 HA VAL A 31 94.634 6.587 -3.656 1.00 0.26 H new ATOM 0 HB VAL A 31 96.692 5.205 -3.614 1.00 0.32 H new ATOM 0 HG11 VAL A 31 98.666 5.876 -4.914 1.00 0.34 H new ATOM 0 HG12 VAL A 31 97.313 5.384 -5.960 1.00 0.34 H new ATOM 0 HG13 VAL A 31 97.690 7.110 -5.746 1.00 0.34 H new ATOM 0 HG21 VAL A 31 98.241 6.895 -2.725 1.00 0.40 H new ATOM 0 HG22 VAL A 31 97.245 8.180 -3.449 1.00 0.40 H new ATOM 0 HG23 VAL A 31 96.574 7.155 -2.158 1.00 0.40 H new ATOM 215 N THR A 32 95.492 8.065 -6.439 1.00 0.25 N ATOM 216 CA THR A 32 95.523 9.363 -7.085 1.00 0.33 C ATOM 217 C THR A 32 94.508 9.443 -8.205 1.00 0.32 C ATOM 218 O THR A 32 94.493 10.403 -8.955 1.00 0.41 O ATOM 219 CB THR A 32 96.905 9.636 -7.632 1.00 0.45 C ATOM 220 OG1 THR A 32 96.916 9.735 -8.661 1.00 1.25 O ATOM 221 CG2 THR A 32 97.882 8.902 -7.487 1.00 0.78 C ATOM 0 H THR A 32 95.613 7.272 -7.069 1.00 0.25 H new ATOM 0 HA THR A 32 95.270 10.116 -6.338 1.00 0.33 H new ATOM 0 HB THR A 32 97.044 10.498 -6.980 1.00 0.45 H new ATOM 0 HG1 THR A 32 96.632 10.640 -8.906 1.00 1.25 H new ATOM 0 HG21 THR A 32 98.746 9.343 -7.984 1.00 0.78 H new ATOM 0 HG22 THR A 32 98.095 8.786 -6.424 1.00 0.78 H new ATOM 0 HG23 THR A 32 97.672 7.926 -7.924 1.00 0.78 H new ATOM 229 N GLY A 33 93.659 8.433 -8.322 1.00 0.32 N ATOM 230 CA GLY A 33 92.676 8.422 -9.365 1.00 0.38 C ATOM 231 C GLY A 33 93.321 8.308 -10.717 1.00 0.40 C ATOM 232 O GLY A 33 92.689 8.539 -11.740 1.00 0.49 O ATOM 0 H GLY A 33 93.640 7.620 -7.706 1.00 0.32 H new ATOM 0 HA2 GLY A 33 91.991 7.588 -9.214 1.00 0.38 H new ATOM 0 HA3 GLY A 33 92.082 9.335 -9.318 1.00 0.38 H new ATOM 236 N LEU A 34 94.588 7.933 -10.717 1.00 0.36 N ATOM 237 CA LEU A 34 95.332 7.780 -11.948 1.00 0.43 C ATOM 238 C LEU A 34 95.447 6.326 -12.313 1.00 0.37 C ATOM 239 O LEU A 34 96.100 5.963 -13.289 1.00 0.43 O ATOM 240 CB LEU A 34 96.702 8.397 -11.818 1.00 0.54 C ATOM 241 CG LEU A 34 96.665 9.817 -11.323 1.00 0.59 C ATOM 242 CD1 LEU A 34 98.019 10.256 -10.800 1.00 0.67 C ATOM 243 CD2 LEU A 34 96.185 10.744 -12.415 1.00 0.73 C ATOM 0 H LEU A 34 95.122 7.729 -9.873 1.00 0.36 H new ATOM 0 HA LEU A 34 94.794 8.297 -12.742 1.00 0.43 H new ATOM 0 HB2 LEU A 34 97.301 7.796 -11.134 1.00 0.54 H new ATOM 0 HB3 LEU A 34 97.200 8.369 -12.787 1.00 0.54 H new ATOM 0 HG LEU A 34 95.961 9.865 -10.493 1.00 0.59 H new ATOM 0 HD11 LEU A 34 97.957 11.287 -10.450 1.00 0.67 H new ATOM 0 HD12 LEU A 34 98.317 9.610 -9.974 1.00 0.67 H new ATOM 0 HD13 LEU A 34 98.757 10.188 -11.599 1.00 0.67 H new ATOM 0 HD21 LEU A 34 96.164 11.767 -12.040 1.00 0.73 H new ATOM 0 HD22 LEU A 34 96.862 10.683 -13.267 1.00 0.73 H new ATOM 0 HD23 LEU A 34 95.182 10.451 -12.726 1.00 0.73 H new ATOM 255 N TYR A 35 94.801 5.491 -11.521 1.00 0.27 N ATOM 256 CA TYR A 35 94.829 4.069 -11.766 1.00 0.26 C ATOM 257 C TYR A 35 93.429 3.586 -12.085 1.00 0.24 C ATOM 258 O TYR A 35 92.451 4.250 -11.754 1.00 0.24 O ATOM 259 CB TYR A 35 95.381 3.308 -10.561 1.00 0.25 C ATOM 260 CG TYR A 35 96.707 3.816 -10.043 1.00 0.31 C ATOM 261 CD1 TYR A 35 96.868 5.141 -9.707 1.00 0.33 C ATOM 262 CD2 TYR A 35 97.790 2.970 -9.886 1.00 0.39 C ATOM 263 CE1 TYR A 35 98.068 5.617 -9.234 1.00 0.43 C ATOM 264 CE2 TYR A 35 98.995 3.436 -9.413 1.00 0.46 C ATOM 265 CZ TYR A 35 99.129 4.760 -9.091 1.00 0.48 C ATOM 266 OH TYR A 35 100.328 5.230 -8.619 1.00 0.58 O ATOM 0 H TYR A 35 94.254 5.775 -10.708 1.00 0.27 H new ATOM 0 HA TYR A 35 95.488 3.878 -12.613 1.00 0.26 H new ATOM 0 HB2 TYR A 35 94.650 3.354 -9.754 1.00 0.25 H new ATOM 0 HB3 TYR A 35 95.491 2.258 -10.832 1.00 0.25 H new ATOM 0 HD1 TYR A 35 96.035 5.820 -9.817 1.00 0.33 H new ATOM 0 HD2 TYR A 35 97.688 1.925 -10.139 1.00 0.39 H new ATOM 0 HE1 TYR A 35 98.174 6.660 -8.976 1.00 0.43 H new ATOM 0 HE2 TYR A 35 99.830 2.761 -9.296 1.00 0.46 H new ATOM 0 HH TYR A 35 100.974 4.494 -8.577 1.00 0.58 H new ATOM 276 N PRO A 36 93.292 2.426 -12.719 1.00 0.32 N ATOM 277 CA PRO A 36 91.986 1.888 -13.043 1.00 0.38 C ATOM 278 C PRO A 36 91.277 1.372 -11.797 1.00 0.37 C ATOM 279 O PRO A 36 90.762 0.256 -11.793 1.00 0.43 O ATOM 280 CB PRO A 36 92.294 0.743 -14.006 1.00 0.49 C ATOM 281 CG PRO A 36 93.705 0.547 -13.946 1.00 0.65 C ATOM 282 CD PRO A 36 94.377 1.546 -13.158 1.00 0.40 C ATOM 0 HA PRO A 36 91.320 2.637 -13.472 1.00 0.38 H new ATOM 0 HB2 PRO A 36 91.762 -0.163 -13.717 1.00 0.49 H new ATOM 0 HB3 PRO A 36 91.977 0.990 -15.019 1.00 0.49 H new ATOM 0 HG2 PRO A 36 93.912 -0.438 -13.528 1.00 0.65 H new ATOM 0 HG3 PRO A 36 94.111 0.556 -14.957 1.00 0.65 H new ATOM 0 HD2 PRO A 36 94.901 1.103 -12.311 1.00 0.40 H new ATOM 0 HD3 PRO A 36 95.119 2.087 -13.745 1.00 0.40 H new ATOM 290 N HIS A 37 91.291 2.178 -10.723 1.00 0.30 N ATOM 291 CA HIS A 37 90.687 1.807 -9.456 1.00 0.29 C ATOM 292 C HIS A 37 91.716 1.098 -8.621 1.00 0.27 C ATOM 293 O HIS A 37 92.854 0.935 -9.035 1.00 0.29 O ATOM 294 CB HIS A 37 89.456 0.912 -9.616 1.00 0.36 C ATOM 295 CG HIS A 37 88.580 1.269 -10.773 1.00 0.43 C ATOM 296 ND1 HIS A 37 88.238 2.476 -11.251 1.00 0.51 N flip ATOM 297 CD2 HIS A 37 87.987 0.313 -11.542 1.00 0.50 C flip ATOM 298 CE1 HIS A 37 87.424 2.269 -12.328 1.00 0.57 C flip ATOM 299 NE2 HIS A 37 87.302 0.955 -12.464 1.00 0.56 N flip ATOM 0 H HIS A 37 91.724 3.102 -10.720 1.00 0.30 H new ATOM 0 HA HIS A 37 90.348 2.724 -8.973 1.00 0.29 H new ATOM 0 HB2 HIS A 37 89.785 -0.121 -9.730 1.00 0.36 H new ATOM 0 HB3 HIS A 37 88.866 0.959 -8.701 1.00 0.36 H new ATOM 0 HD2 HIS A 37 88.064 -0.757 -11.419 1.00 0.50 H new ATOM 0 HE1 HIS A 37 86.969 3.027 -12.948 1.00 0.57 H new ATOM 0 HE2 HIS A 37 86.748 0.501 -13.190 1.00 0.56 H new ATOM 307 N HIS A 38 91.303 0.658 -7.462 1.00 0.27 N ATOM 308 CA HIS A 38 92.188 -0.069 -6.569 1.00 0.27 C ATOM 309 C HIS A 38 91.503 -1.309 -6.044 1.00 0.33 C ATOM 310 O HIS A 38 91.242 -1.833 -5.800 1.00 1.18 O ATOM 311 CB HIS A 38 92.665 0.809 -5.415 1.00 0.23 C ATOM 312 CG HIS A 38 91.566 1.347 -4.564 1.00 0.19 C ATOM 313 ND1 HIS A 38 90.923 2.532 -4.808 1.00 0.20 N ATOM 314 CD2 HIS A 38 91.007 0.836 -3.445 1.00 0.20 C ATOM 315 CE1 HIS A 38 90.000 2.702 -3.844 1.00 0.21 C ATOM 316 NE2 HIS A 38 90.013 1.694 -2.984 1.00 0.21 N ATOM 0 H HIS A 38 90.356 0.787 -7.106 1.00 0.27 H new ATOM 0 HA HIS A 38 93.066 -0.368 -7.141 1.00 0.27 H new ATOM 0 HB2 HIS A 38 93.344 0.230 -4.789 1.00 0.23 H new ATOM 0 HB3 HIS A 38 93.238 1.643 -5.820 1.00 0.23 H new ATOM 0 HD1 HIS A 38 91.110 3.170 -5.581 1.00 0.20 H new ATOM 0 HD2 HIS A 38 91.289 -0.097 -2.979 1.00 0.20 H new ATOM 0 HE1 HIS A 38 89.335 3.550 -3.779 1.00 0.21 H new ATOM 324 N ARG A 39 91.207 -1.775 -5.889 1.00 1.18 N ATOM 325 CA ARG A 39 90.544 -2.956 -5.409 1.00 1.38 C ATOM 326 C ARG A 39 91.071 -3.607 -4.321 1.00 0.87 C ATOM 327 O ARG A 39 90.622 -4.664 -4.067 1.00 0.83 O ATOM 328 CB ARG A 39 90.456 -3.851 -6.347 1.00 2.01 C ATOM 329 CG ARG A 39 89.960 -4.036 -6.924 1.00 2.57 C ATOM 330 CD ARG A 39 89.758 -4.442 -7.710 1.00 3.17 C ATOM 331 NE ARG A 39 89.151 -4.392 -8.169 1.00 3.92 N ATOM 332 CZ ARG A 39 88.632 -4.881 -8.711 1.00 4.51 C ATOM 333 NH1 ARG A 39 88.644 -5.458 -8.865 1.00 4.54 N ATOM 334 NH2 ARG A 39 88.099 -4.794 -9.100 1.00 5.36 N ATOM 0 HA ARG A 39 89.591 -2.538 -5.086 1.00 1.38 H new ATOM 0 HB2 ARG A 39 91.399 -3.727 -6.879 1.00 2.01 H new ATOM 0 HB3 ARG A 39 90.525 -4.784 -5.788 1.00 2.01 H new ATOM 0 HG2 ARG A 39 89.169 -4.474 -6.315 1.00 2.57 H new ATOM 0 HG3 ARG A 39 89.640 -3.027 -7.184 1.00 2.57 H new ATOM 0 HD2 ARG A 39 90.599 -4.196 -8.358 1.00 3.17 H new ATOM 0 HD3 ARG A 39 89.830 -5.506 -7.484 1.00 3.17 H new ATOM 0 HE ARG A 39 88.811 -3.430 -8.164 1.00 3.92 H new ATOM 0 HH11 ARG A 39 89.361 -6.073 -8.481 1.00 4.54 H new ATOM 0 HH12 ARG A 39 87.947 -5.828 -9.512 1.00 4.54 H new ATOM 0 HH21 ARG A 39 87.666 -3.873 -9.174 1.00 5.36 H new ATOM 0 HH22 ARG A 39 87.715 -5.581 -9.622 1.00 5.36 H new ATOM 348 N SER A 40 92.027 -2.979 -3.680 1.00 0.67 N ATOM 349 CA SER A 40 92.595 -3.535 -2.629 1.00 0.65 C ATOM 350 C SER A 40 93.572 -2.748 -1.844 1.00 0.57 C ATOM 351 O SER A 40 94.420 -3.292 -1.298 1.00 0.85 O ATOM 352 CB SER A 40 93.155 -4.639 -3.016 1.00 1.29 C ATOM 353 OG SER A 40 93.709 -4.558 -3.238 1.00 2.17 O ATOM 0 H SER A 40 92.388 -2.059 -3.931 1.00 0.67 H new ATOM 0 HA SER A 40 91.773 -3.663 -1.925 1.00 0.65 H new ATOM 0 HB2 SER A 40 93.205 -5.329 -2.173 1.00 1.29 H new ATOM 0 HB3 SER A 40 92.531 -5.109 -3.776 1.00 1.29 H new ATOM 0 HG SER A 40 94.366 -4.633 -2.514 1.00 2.17 H new ATOM 359 N LEU A 41 93.457 -1.477 -1.769 1.00 0.53 N ATOM 360 CA LEU A 41 94.343 -0.655 -1.022 1.00 0.67 C ATOM 361 C LEU A 41 95.515 -0.200 -1.707 1.00 0.44 C ATOM 362 O LEU A 41 95.832 0.570 -1.704 1.00 1.25 O ATOM 363 CB LEU A 41 94.764 -1.291 0.132 1.00 1.20 C ATOM 364 CG LEU A 41 93.867 -2.087 0.639 1.00 1.77 C ATOM 365 CD1 LEU A 41 94.433 -3.193 0.992 1.00 2.23 C ATOM 366 CD2 LEU A 41 93.403 -1.617 1.687 1.00 2.28 C ATOM 0 H LEU A 41 92.718 -0.956 -2.242 1.00 0.53 H new ATOM 0 HA LEU A 41 93.733 0.225 -0.815 1.00 0.67 H new ATOM 0 HB2 LEU A 41 95.666 -1.863 -0.085 1.00 1.20 H new ATOM 0 HB3 LEU A 41 95.034 -0.540 0.874 1.00 1.20 H new ATOM 0 HG LEU A 41 93.091 -2.226 -0.114 1.00 1.77 H new ATOM 0 HD11 LEU A 41 93.687 -3.864 1.417 1.00 2.23 H new ATOM 0 HD12 LEU A 41 94.889 -3.663 0.120 1.00 2.23 H new ATOM 0 HD13 LEU A 41 95.202 -2.987 1.736 1.00 2.23 H new ATOM 0 HD21 LEU A 41 92.656 -2.299 2.092 1.00 2.28 H new ATOM 0 HD22 LEU A 41 94.205 -1.485 2.413 1.00 2.28 H new ATOM 0 HD23 LEU A 41 92.939 -0.653 1.479 1.00 2.28 H new ATOM 378 N SER A 42 96.154 -0.660 -2.302 1.00 0.64 N ATOM 379 CA SER A 42 97.289 -0.272 -2.995 1.00 0.83 C ATOM 380 C SER A 42 97.169 1.133 -3.510 1.00 0.66 C ATOM 381 O SER A 42 98.090 1.805 -3.703 1.00 0.98 O ATOM 382 CB SER A 42 97.540 -1.166 -4.079 1.00 1.20 C ATOM 383 OG SER A 42 97.282 -1.767 -4.321 1.00 1.68 O ATOM 0 HA SER A 42 98.126 -0.306 -2.298 1.00 0.83 H new ATOM 0 HB2 SER A 42 97.461 -0.511 -4.946 1.00 1.20 H new ATOM 0 HB3 SER A 42 98.597 -1.399 -3.951 1.00 1.20 H new ATOM 0 HG SER A 42 96.519 -2.041 -3.770 1.00 1.68 H new ATOM 389 N GLY A 43 96.017 1.568 -3.713 1.00 0.36 N ATOM 390 CA GLY A 43 95.764 2.880 -4.170 1.00 0.28 C ATOM 391 C GLY A 43 94.854 3.604 -3.226 1.00 0.30 C ATOM 392 O GLY A 43 95.303 4.246 -2.288 1.00 0.39 O ATOM 0 H GLY A 43 95.174 1.013 -3.565 1.00 0.36 H new ATOM 0 HA2 GLY A 43 96.704 3.424 -4.266 1.00 0.28 H new ATOM 0 HA3 GLY A 43 95.313 2.844 -5.162 1.00 0.28 H new ATOM 396 N CYS A 44 93.567 3.466 -3.466 1.00 0.27 N ATOM 397 CA CYS A 44 92.544 4.094 -2.623 1.00 0.34 C ATOM 398 C CYS A 44 92.848 5.549 -2.393 1.00 0.59 C ATOM 399 O CYS A 44 93.771 5.867 -1.710 1.00 0.74 O ATOM 400 CB CYS A 44 92.439 3.386 -1.296 1.00 0.29 C ATOM 401 SG CYS A 44 90.832 3.560 -0.469 1.00 0.30 S ATOM 0 H CYS A 44 93.192 2.922 -4.243 1.00 0.27 H new ATOM 0 HA CYS A 44 91.592 4.014 -3.149 1.00 0.34 H new ATOM 0 HB2 CYS A 44 92.641 2.326 -1.448 1.00 0.29 H new ATOM 0 HB3 CYS A 44 93.216 3.767 -0.634 1.00 0.29 H new ATOM 406 N PRO A 45 92.079 6.457 -2.967 1.00 0.78 N ATOM 407 CA PRO A 45 92.282 7.876 -2.838 1.00 1.03 C ATOM 408 C PRO A 45 91.448 8.554 -1.784 1.00 0.93 C ATOM 409 O PRO A 45 91.220 9.701 -1.774 1.00 1.28 O ATOM 410 CB PRO A 45 91.826 8.347 -4.152 1.00 1.30 C ATOM 411 CG PRO A 45 90.719 7.475 -4.476 1.00 1.23 C ATOM 412 CD PRO A 45 90.956 6.188 -3.808 1.00 0.88 C ATOM 0 HA PRO A 45 93.309 8.095 -2.548 1.00 1.03 H new ATOM 0 HB2 PRO A 45 91.513 9.391 -4.115 1.00 1.30 H new ATOM 0 HB3 PRO A 45 92.619 8.278 -4.897 1.00 1.30 H new ATOM 0 HG2 PRO A 45 89.778 7.912 -4.143 1.00 1.23 H new ATOM 0 HG3 PRO A 45 90.643 7.338 -5.555 1.00 1.23 H new ATOM 0 HD2 PRO A 45 90.088 5.868 -3.231 1.00 0.88 H new ATOM 0 HD3 PRO A 45 91.171 5.396 -4.525 1.00 0.88 H new ATOM 420 N HIS A 46 90.959 7.855 -0.930 1.00 0.56 N ATOM 421 CA HIS A 46 90.112 8.415 0.075 1.00 0.60 C ATOM 422 C HIS A 46 90.882 8.760 1.326 1.00 0.73 C ATOM 423 O HIS A 46 91.252 9.884 1.503 1.00 0.92 O ATOM 424 CB HIS A 46 88.972 7.453 0.357 1.00 0.55 C ATOM 425 CG HIS A 46 88.365 6.854 -0.876 1.00 0.49 C ATOM 426 ND1 HIS A 46 88.301 5.560 -1.249 1.00 0.53 N flip ATOM 427 CD2 HIS A 46 87.737 7.619 -1.822 1.00 0.41 C flip ATOM 428 CE1 HIS A 46 87.627 5.517 -2.432 1.00 0.48 C flip ATOM 429 NE2 HIS A 46 87.308 6.773 -2.739 1.00 0.40 N flip ATOM 0 H HIS A 46 91.103 6.848 -0.857 1.00 0.56 H new ATOM 0 HA HIS A 46 89.697 9.354 -0.292 1.00 0.60 H new ATOM 0 HB2 HIS A 46 89.337 6.650 0.998 1.00 0.55 H new ATOM 0 HB3 HIS A 46 88.196 7.978 0.914 1.00 0.55 H new ATOM 0 HD1 HIS A 46 88.685 4.763 -0.741 1.00 0.53 H new ATOM 0 HD2 HIS A 46 87.618 8.692 -1.818 1.00 0.41 H new ATOM 0 HE1 HIS A 46 87.396 4.634 -3.010 1.00 0.48 H new ATOM 437 N LYS A 47 91.113 7.805 2.196 1.00 0.76 N ATOM 438 CA LYS A 47 91.836 8.028 3.415 1.00 0.97 C ATOM 439 C LYS A 47 91.284 8.785 4.339 1.00 1.09 C ATOM 440 O LYS A 47 91.866 9.735 4.612 1.00 1.42 O ATOM 441 CB LYS A 47 92.988 8.511 3.196 1.00 1.48 C ATOM 442 CG LYS A 47 93.608 8.843 3.295 1.00 1.96 C ATOM 443 CD LYS A 47 94.736 9.247 3.157 1.00 2.34 C ATOM 444 CE LYS A 47 95.330 9.398 2.923 1.00 3.09 C ATOM 445 NZ LYS A 47 96.111 9.732 2.759 1.00 3.59 N ATOM 0 H LYS A 47 90.799 6.843 2.071 1.00 0.76 H new ATOM 0 HA LYS A 47 91.855 7.016 3.820 1.00 0.97 H new ATOM 0 HB2 LYS A 47 93.423 7.583 2.826 1.00 1.48 H new ATOM 0 HB3 LYS A 47 92.694 9.095 2.324 1.00 1.48 H new ATOM 0 HG2 LYS A 47 93.167 9.832 3.419 1.00 1.96 H new ATOM 0 HG3 LYS A 47 93.773 8.440 4.294 1.00 1.96 H new ATOM 0 HD2 LYS A 47 94.499 10.268 3.455 1.00 2.34 H new ATOM 0 HD3 LYS A 47 95.119 8.737 4.041 1.00 2.34 H new ATOM 0 HE2 LYS A 47 95.701 8.376 2.996 1.00 3.09 H new ATOM 0 HE3 LYS A 47 94.975 9.536 1.902 1.00 3.09 H new ATOM 0 HZ1 LYS A 47 96.250 9.801 1.731 1.00 3.59 H new ATOM 0 HZ2 LYS A 47 96.179 10.680 3.182 1.00 3.59 H new ATOM 0 HZ3 LYS A 47 96.844 9.117 3.167 1.00 3.59 H new ATOM 459 N ASP A 48 90.161 8.352 4.837 1.00 1.13 N ATOM 460 CA ASP A 48 89.541 8.987 5.752 1.00 1.68 C ATOM 461 C ASP A 48 88.977 8.266 6.901 1.00 1.60 C ATOM 462 O ASP A 48 88.348 8.634 7.709 1.00 2.06 O ATOM 463 CB ASP A 48 88.644 9.618 5.245 1.00 2.15 C ATOM 464 CG ASP A 48 88.483 10.697 5.742 1.00 2.92 C ATOM 465 OD1 ASP A 48 88.411 11.109 6.143 1.00 3.34 O ATOM 466 OD2 ASP A 48 88.430 11.130 5.732 1.00 3.50 O ATOM 0 H ASP A 48 89.702 7.491 4.539 1.00 1.13 H new ATOM 0 HA ASP A 48 90.345 9.573 6.198 1.00 1.68 H new ATOM 0 HB2 ASP A 48 88.852 9.743 4.182 1.00 2.15 H new ATOM 0 HB3 ASP A 48 87.718 9.048 5.324 1.00 2.15 H new ATOM 471 N ARG A 49 89.215 7.240 6.969 1.00 1.25 N ATOM 472 CA ARG A 49 88.742 6.466 8.025 1.00 1.42 C ATOM 473 C ARG A 49 87.330 6.412 8.240 1.00 1.51 C ATOM 474 O ARG A 49 86.944 6.781 8.659 1.00 2.13 O ATOM 475 CB ARG A 49 89.352 6.905 9.133 1.00 1.86 C ATOM 476 CG ARG A 49 89.271 7.284 9.833 1.00 2.37 C ATOM 477 CD ARG A 49 89.566 7.637 10.676 1.00 2.95 C ATOM 478 NE ARG A 49 89.351 7.963 11.051 1.00 3.70 N ATOM 479 CZ ARG A 49 89.607 8.453 11.556 1.00 4.41 C ATOM 480 NH1 ARG A 49 90.089 8.679 11.751 1.00 4.54 N ATOM 481 NH2 ARG A 49 89.381 8.716 11.868 1.00 5.32 N ATOM 0 HA ARG A 49 88.976 5.436 7.758 1.00 1.42 H new ATOM 0 HB2 ARG A 49 89.810 5.977 9.475 1.00 1.86 H new ATOM 0 HB3 ARG A 49 90.144 7.506 8.685 1.00 1.86 H new ATOM 0 HG2 ARG A 49 88.844 8.207 9.440 1.00 2.37 H new ATOM 0 HG3 ARG A 49 88.443 6.687 10.217 1.00 2.37 H new ATOM 0 HD2 ARG A 49 89.823 6.742 11.243 1.00 2.95 H new ATOM 0 HD3 ARG A 49 90.502 8.134 10.423 1.00 2.95 H new ATOM 0 HE ARG A 49 88.334 7.891 11.076 1.00 3.70 H new ATOM 0 HH11 ARG A 49 90.983 8.396 11.351 1.00 4.54 H new ATOM 0 HH12 ARG A 49 90.062 9.369 12.502 1.00 4.54 H new ATOM 0 HH21 ARG A 49 88.364 8.670 11.933 1.00 5.32 H new ATOM 0 HH22 ARG A 49 89.904 9.337 12.486 1.00 5.32 H new ATOM 495 N VAL A 50 86.574 5.923 7.958 1.00 1.51 N ATOM 496 CA VAL A 50 85.199 5.766 8.129 1.00 1.68 C ATOM 497 C VAL A 50 84.470 5.480 6.956 1.00 1.60 C ATOM 498 O VAL A 50 84.355 4.834 6.323 1.00 1.92 O ATOM 499 CB VAL A 50 84.619 6.807 8.723 1.00 2.16 C ATOM 500 CG1 VAL A 50 83.623 6.894 9.366 1.00 2.37 C ATOM 501 CG2 VAL A 50 85.283 7.145 9.234 1.00 2.92 C ATOM 0 HA VAL A 50 85.156 4.888 8.774 1.00 1.68 H new ATOM 0 HB VAL A 50 84.172 7.256 7.836 1.00 2.16 H new ATOM 0 HG11 VAL A 50 83.483 7.928 9.683 1.00 2.37 H new ATOM 0 HG12 VAL A 50 82.771 6.581 8.762 1.00 2.37 H new ATOM 0 HG13 VAL A 50 83.700 6.253 10.244 1.00 2.37 H new ATOM 0 HG21 VAL A 50 84.917 8.017 9.776 1.00 2.92 H new ATOM 0 HG22 VAL A 50 85.616 6.389 9.945 1.00 2.92 H new ATOM 0 HG23 VAL A 50 86.119 7.438 8.598 1.00 2.92 H new ATOM 511 N PRO A 51 83.968 5.939 6.636 1.00 1.84 N ATOM 512 CA PRO A 51 83.259 5.686 5.536 1.00 2.17 C ATOM 513 C PRO A 51 83.752 5.357 4.294 1.00 1.57 C ATOM 514 O PRO A 51 84.590 4.692 4.132 1.00 1.62 O ATOM 515 CB PRO A 51 82.733 6.637 5.495 1.00 2.87 C ATOM 516 CG PRO A 51 83.305 7.162 6.555 1.00 3.16 C ATOM 517 CD PRO A 51 84.044 6.725 7.302 1.00 2.46 C ATOM 0 HA PRO A 51 82.781 4.716 5.671 1.00 2.17 H new ATOM 0 HB2 PRO A 51 82.922 7.197 4.579 1.00 2.87 H new ATOM 0 HB3 PRO A 51 81.652 6.538 5.591 1.00 2.87 H new ATOM 0 HG2 PRO A 51 83.803 8.054 6.176 1.00 3.16 H new ATOM 0 HG3 PRO A 51 82.471 7.500 7.170 1.00 3.16 H new ATOM 0 HD2 PRO A 51 85.015 7.214 7.386 1.00 2.46 H new ATOM 0 HD3 PRO A 51 83.684 6.554 8.317 1.00 2.46 H new ATOM 525 N PRO A 52 83.245 5.812 3.394 1.00 1.28 N ATOM 526 CA PRO A 52 83.653 5.548 2.172 1.00 0.93 C ATOM 527 C PRO A 52 85.068 5.996 1.877 1.00 0.80 C ATOM 528 O PRO A 52 85.287 7.004 1.269 1.00 0.96 O ATOM 529 CB PRO A 52 82.718 6.231 1.427 1.00 1.37 C ATOM 530 CG PRO A 52 81.984 6.863 2.267 1.00 1.79 C ATOM 531 CD PRO A 52 82.237 6.611 3.486 1.00 1.72 C ATOM 0 HA PRO A 52 83.711 4.480 1.964 1.00 0.93 H new ATOM 0 HB2 PRO A 52 83.200 6.921 0.735 1.00 1.37 H new ATOM 0 HB3 PRO A 52 82.121 5.544 0.828 1.00 1.37 H new ATOM 0 HG2 PRO A 52 82.102 7.933 2.099 1.00 1.79 H new ATOM 0 HG3 PRO A 52 80.939 6.623 2.069 1.00 1.79 H new ATOM 0 HD2 PRO A 52 82.482 7.513 4.046 1.00 1.72 H new ATOM 0 HD3 PRO A 52 81.391 6.143 3.989 1.00 1.72 H new ATOM 539 N GLU A 53 86.025 5.253 2.306 1.00 0.62 N ATOM 540 CA GLU A 53 87.398 5.596 2.081 1.00 0.53 C ATOM 541 C GLU A 53 88.281 4.363 2.021 1.00 0.45 C ATOM 542 O GLU A 53 88.310 3.665 1.028 1.00 0.41 O ATOM 543 CB GLU A 53 87.871 6.567 3.148 1.00 0.65 C ATOM 544 CG GLU A 53 87.357 7.693 3.302 1.00 1.06 C ATOM 545 CD GLU A 53 86.880 8.201 3.594 1.00 1.63 C ATOM 546 OE1 GLU A 53 86.953 8.215 3.919 1.00 2.29 O ATOM 547 OE2 GLU A 53 86.429 8.587 3.494 1.00 2.29 O ATOM 0 H GLU A 53 85.886 4.386 2.825 1.00 0.62 H new ATOM 0 HA GLU A 53 87.475 6.084 1.109 1.00 0.53 H new ATOM 0 HB2 GLU A 53 87.781 6.049 4.103 1.00 0.65 H new ATOM 0 HB3 GLU A 53 88.934 6.730 2.972 1.00 0.65 H new ATOM 0 HG2 GLU A 53 88.278 8.231 3.524 1.00 1.06 H new ATOM 0 HG3 GLU A 53 87.125 7.878 2.253 1.00 1.06 H new ATOM 554 N ILE A 54 89.009 4.114 3.078 1.00 0.55 N ATOM 555 CA ILE A 54 89.899 2.975 3.151 1.00 0.61 C ATOM 556 C ILE A 54 89.703 2.274 4.440 1.00 0.84 C ATOM 557 O ILE A 54 90.374 1.384 4.688 1.00 1.18 O ATOM 558 CB ILE A 54 91.387 3.330 3.025 1.00 0.60 C ATOM 559 CG1 ILE A 54 91.573 4.748 2.510 1.00 0.59 C ATOM 560 CG2 ILE A 54 92.097 2.331 2.136 1.00 0.63 C ATOM 561 CD1 ILE A 54 93.004 5.118 2.269 1.00 0.69 C ATOM 0 H ILE A 54 89.005 4.694 3.917 1.00 0.55 H new ATOM 0 HA ILE A 54 89.643 2.346 2.299 1.00 0.61 H new ATOM 0 HB ILE A 54 91.832 3.281 4.019 1.00 0.60 H new ATOM 0 HG12 ILE A 54 91.016 4.864 1.580 1.00 0.59 H new ATOM 0 HG13 ILE A 54 91.143 5.445 3.229 1.00 0.59 H new ATOM 0 HG21 ILE A 54 93.151 2.598 2.058 1.00 0.63 H new ATOM 0 HG22 ILE A 54 92.006 1.333 2.565 1.00 0.63 H new ATOM 0 HG23 ILE A 54 91.646 2.342 1.144 1.00 0.63 H new ATOM 0 HD11 ILE A 54 93.058 6.143 1.903 1.00 0.69 H new ATOM 0 HD12 ILE A 54 93.563 5.036 3.201 1.00 0.69 H new ATOM 0 HD13 ILE A 54 93.434 4.445 1.527 1.00 0.69 H new ATOM 573 N LEU A 55 88.793 2.705 5.269 1.00 0.79 N ATOM 574 CA LEU A 55 88.515 2.136 6.552 1.00 1.01 C ATOM 575 C LEU A 55 88.970 0.885 6.783 1.00 1.23 C ATOM 576 O LEU A 55 89.067 0.209 7.663 1.00 1.45 O ATOM 577 CB LEU A 55 87.228 2.125 6.794 1.00 1.43 C ATOM 578 CG LEU A 55 86.639 1.664 7.678 1.00 1.81 C ATOM 579 CD1 LEU A 55 86.345 1.809 8.215 1.00 2.64 C ATOM 580 CD2 LEU A 55 85.958 1.439 7.810 1.00 2.28 C ATOM 0 H LEU A 55 88.196 3.504 5.054 1.00 0.79 H new ATOM 0 HA LEU A 55 89.071 2.796 7.218 1.00 1.01 H new ATOM 0 HB2 LEU A 55 86.941 3.176 6.793 1.00 1.43 H new ATOM 0 HB3 LEU A 55 86.787 1.673 5.906 1.00 1.43 H new ATOM 0 HG LEU A 55 87.625 1.310 7.378 1.00 1.81 H new ATOM 0 HD11 LEU A 55 85.943 0.902 8.666 1.00 2.64 H new ATOM 0 HD12 LEU A 55 87.051 2.274 8.902 1.00 2.64 H new ATOM 0 HD13 LEU A 55 85.530 2.503 8.008 1.00 2.64 H new ATOM 0 HD21 LEU A 55 85.889 1.067 8.832 1.00 2.28 H new ATOM 0 HD22 LEU A 55 85.268 2.273 7.680 1.00 2.28 H new ATOM 0 HD23 LEU A 55 85.698 0.641 7.115 1.00 2.28 H new ATOM 592 N ALA A 56 89.245 0.588 5.992 1.00 1.72 N ATOM 593 CA ALA A 56 89.683 -0.579 6.107 1.00 2.40 C ATOM 594 C ALA A 56 90.544 -1.378 5.863 1.00 1.99 C ATOM 595 O ALA A 56 90.747 -2.240 5.944 1.00 2.55 O ATOM 596 CB ALA A 56 89.263 -0.998 5.913 1.00 3.24 C ATOM 0 HA ALA A 56 90.104 -0.020 6.943 1.00 2.40 H new ATOM 0 HB1 ALA A 56 89.672 -2.002 6.025 1.00 3.24 H new ATOM 0 HB2 ALA A 56 88.356 -0.907 6.510 1.00 3.24 H new ATOM 0 HB3 ALA A 56 89.027 -0.818 4.864 1.00 3.24 H new ATOM 602 N MET A 57 91.051 -1.091 5.564 1.00 1.56 N ATOM 603 CA MET A 57 91.895 -1.790 5.307 1.00 1.89 C ATOM 604 C MET A 57 92.201 -2.354 6.335 1.00 2.14 C ATOM 605 O MET A 57 91.870 -2.313 6.655 1.00 2.61 O ATOM 606 CB MET A 57 92.873 -1.286 4.793 1.00 2.31 C ATOM 607 CG MET A 57 93.247 -1.486 3.577 1.00 2.72 C ATOM 608 SD MET A 57 94.156 -1.867 3.582 1.00 3.91 S ATOM 609 CE MET A 57 94.390 -2.133 3.526 1.00 4.67 C ATOM 0 HA MET A 57 91.530 -2.466 4.533 1.00 1.89 H new ATOM 0 HB2 MET A 57 92.745 -0.208 4.895 1.00 2.31 H new ATOM 0 HB3 MET A 57 93.720 -1.567 5.419 1.00 2.31 H new ATOM 0 HG2 MET A 57 92.556 -2.165 3.077 1.00 2.72 H new ATOM 0 HG3 MET A 57 93.234 -0.550 3.019 1.00 2.72 H new ATOM 0 HE1 MET A 57 94.860 -2.409 4.470 1.00 4.67 H new ATOM 0 HE2 MET A 57 93.867 -2.997 3.115 1.00 4.67 H new ATOM 0 HE3 MET A 57 95.154 -1.803 2.822 1.00 4.67 H new ATOM 619 N HIS A 58 92.831 -2.884 6.849 1.00 2.43 N ATOM 620 CA HIS A 58 93.176 -3.460 7.841 1.00 2.88 C ATOM 621 C HIS A 58 93.751 -3.110 8.739 1.00 2.87 C ATOM 622 O HIS A 58 93.859 -3.080 9.134 1.00 3.15 O ATOM 623 CB HIS A 58 93.670 -4.230 7.773 1.00 3.65 C ATOM 624 CG HIS A 58 93.677 -4.554 7.688 1.00 4.29 C ATOM 625 ND1 HIS A 58 93.634 -4.522 7.651 1.00 4.80 N flip ATOM 626 CD2 HIS A 58 93.734 -4.954 7.636 1.00 4.99 C flip ATOM 627 CE1 HIS A 58 93.664 -4.908 7.574 1.00 5.64 C flip ATOM 628 NE2 HIS A 58 93.724 -5.157 7.568 1.00 5.80 N flip ATOM 0 HA HIS A 58 92.098 -3.394 7.985 1.00 2.88 H new ATOM 0 HB2 HIS A 58 94.496 -3.864 7.163 1.00 3.65 H new ATOM 0 HB3 HIS A 58 94.037 -4.302 8.797 1.00 3.65 H new ATOM 0 HD2 HIS A 58 94.485 -5.094 8.399 1.00 4.99 H new ATOM 0 HE1 HIS A 58 92.932 -4.935 6.780 1.00 5.64 H new ATOM 0 HE2 HIS A 58 93.822 -6.157 7.391 1.00 5.80 H new ATOM 636 N GLU A 59 94.116 -2.846 9.057 1.00 3.20 N ATOM 637 CA GLU A 59 94.677 -2.502 9.913 1.00 3.62 C ATOM 638 C GLU A 59 94.508 -1.292 10.062 1.00 3.63 C ATOM 639 O GLU A 59 94.454 -0.879 10.537 1.00 4.03 O ATOM 640 CB GLU A 59 95.640 -2.829 9.817 1.00 4.17 C ATOM 641 CG GLU A 59 96.269 -3.471 10.389 1.00 4.69 C ATOM 642 CD GLU A 59 96.849 -3.855 10.361 1.00 5.25 C ATOM 643 OE1 GLU A 59 97.068 -3.838 10.239 1.00 5.64 O ATOM 644 OE2 GLU A 59 97.085 -4.173 10.461 1.00 5.66 O ATOM 0 HA GLU A 59 94.326 -2.925 10.854 1.00 3.62 H new ATOM 0 HB2 GLU A 59 95.654 -3.281 8.825 1.00 4.17 H new ATOM 0 HB3 GLU A 59 96.214 -1.905 9.754 1.00 4.17 H new ATOM 0 HG2 GLU A 59 96.489 -2.832 11.244 1.00 4.69 H new ATOM 0 HG3 GLU A 59 95.548 -4.216 10.726 1.00 4.69 H new ATOM 651 N ASN A 60 94.425 -0.727 9.654 1.00 3.62 N ATOM 652 CA ASN A 60 94.261 0.434 9.747 1.00 3.90 C ATOM 653 C ASN A 60 93.398 1.269 9.328 1.00 3.35 C ATOM 654 O ASN A 60 93.251 1.571 8.707 1.00 3.73 O ATOM 655 CB ASN A 60 94.970 0.650 9.517 1.00 4.79 C ATOM 656 CG ASN A 60 95.400 0.895 9.815 1.00 5.55 C ATOM 657 OD1 ASN A 60 95.398 1.093 9.974 1.00 5.98 O ATOM 658 ND2 ASN A 60 95.770 0.884 9.893 1.00 6.08 N ATOM 0 HA ASN A 60 93.751 0.505 10.708 1.00 3.90 H new ATOM 0 HB2 ASN A 60 95.409 -0.256 9.099 1.00 4.79 H new ATOM 0 HB3 ASN A 60 94.791 1.331 8.685 1.00 4.79 H new ATOM 0 HD21 ASN A 60 96.176 1.564 10.536 1.00 6.08 H new ATOM 0 HD22 ASN A 60 96.362 0.174 9.460 1.00 6.08 H new ATOM 665 N VAL A 61 92.831 1.638 9.676 1.00 2.76 N ATOM 666 CA VAL A 61 91.978 2.440 9.344 1.00 2.33 C ATOM 667 C VAL A 61 92.345 3.559 9.343 1.00 2.02 C ATOM 668 O VAL A 61 93.169 3.818 10.041 1.00 2.34 O ATOM 669 CB VAL A 61 91.137 2.256 10.071 1.00 2.66 C ATOM 670 CG1 VAL A 61 90.773 1.710 10.112 1.00 3.29 C ATOM 671 CG2 VAL A 61 91.309 2.312 10.756 1.00 3.21 C ATOM 0 HA VAL A 61 91.677 2.295 8.306 1.00 2.33 H new ATOM 0 HB VAL A 61 90.563 3.032 9.565 1.00 2.66 H new ATOM 0 HG11 VAL A 61 90.037 1.822 10.908 1.00 3.29 H new ATOM 0 HG12 VAL A 61 90.260 1.543 9.165 1.00 3.29 H new ATOM 0 HG13 VAL A 61 91.418 0.859 10.331 1.00 3.29 H new ATOM 0 HG21 VAL A 61 90.429 2.116 11.369 1.00 3.21 H new ATOM 0 HG22 VAL A 61 92.087 1.588 10.996 1.00 3.21 H new ATOM 0 HG23 VAL A 61 91.675 3.318 10.958 1.00 3.21 H new ATOM 681 N LEU A 62 91.731 4.223 8.560 1.00 1.70 N ATOM 682 CA LEU A 62 91.998 5.314 8.478 1.00 2.01 C ATOM 683 C LEU A 62 93.139 5.401 8.209 1.00 2.57 C ATOM 684 O LEU A 62 93.386 5.643 7.949 1.00 3.13 O ATOM 685 CB LEU A 62 91.938 5.842 9.550 1.00 2.49 C ATOM 686 CG LEU A 62 91.970 6.146 9.793 1.00 3.18 C ATOM 687 CD1 LEU A 62 91.915 6.463 10.210 1.00 3.75 C ATOM 688 CD2 LEU A 62 92.075 6.388 10.379 1.00 4.03 C ATOM 0 H LEU A 62 90.981 3.894 7.952 1.00 1.70 H new ATOM 0 HA LEU A 62 91.324 5.761 7.748 1.00 2.01 H new ATOM 0 HB2 LEU A 62 90.911 5.568 9.792 1.00 2.49 H new ATOM 0 HB3 LEU A 62 92.587 5.153 10.090 1.00 2.49 H new ATOM 0 HG LEU A 62 91.993 5.948 8.721 1.00 3.18 H new ATOM 0 HD11 LEU A 62 92.490 7.375 10.052 1.00 3.75 H new ATOM 0 HD12 LEU A 62 90.862 6.715 10.339 1.00 3.75 H new ATOM 0 HD13 LEU A 62 92.278 5.955 11.103 1.00 3.75 H new ATOM 0 HD21 LEU A 62 92.006 7.475 10.341 1.00 4.03 H new ATOM 0 HD22 LEU A 62 91.328 6.001 11.072 1.00 4.03 H new ATOM 0 HD23 LEU A 62 93.070 6.099 10.719 1.00 4.03 H new ATOM 700 N LYS A 63 93.831 5.203 8.271 1.00 2.97 N ATOM 701 CA LYS A 63 94.943 5.262 8.030 1.00 3.67 C ATOM 702 C LYS A 63 95.490 4.704 8.434 1.00 4.15 C ATOM 703 O LYS A 63 95.709 4.482 8.887 1.00 4.34 O ATOM 704 CB LYS A 63 95.519 5.972 8.099 1.00 4.13 C ATOM 705 CG LYS A 63 96.184 6.275 7.703 1.00 4.78 C ATOM 706 CD LYS A 63 96.608 6.763 7.686 1.00 5.31 C ATOM 707 CE LYS A 63 97.226 7.133 7.490 1.00 6.01 C ATOM 708 NZ LYS A 63 97.793 7.362 7.313 1.00 6.51 N ATOM 709 OXT LYS A 63 95.693 4.495 8.293 1.00 4.72 O ATOM 0 HA LYS A 63 94.569 5.142 7.013 1.00 3.67 H new ATOM 0 HB2 LYS A 63 94.837 6.823 8.087 1.00 4.13 H new ATOM 0 HB3 LYS A 63 95.886 5.872 9.120 1.00 4.13 H new ATOM 0 HG2 LYS A 63 96.862 5.425 7.775 1.00 4.78 H new ATOM 0 HG3 LYS A 63 95.811 6.300 6.679 1.00 4.78 H new ATOM 0 HD2 LYS A 63 95.899 7.537 7.392 1.00 5.31 H new ATOM 0 HD3 LYS A 63 96.746 6.849 8.764 1.00 5.31 H new ATOM 0 HE2 LYS A 63 96.702 7.697 6.718 1.00 6.01 H new ATOM 0 HE3 LYS A 63 97.209 7.740 8.395 1.00 6.01 H new ATOM 0 HZ1 LYS A 63 98.137 8.031 8.031 1.00 6.51 H new ATOM 0 HZ2 LYS A 63 98.470 6.578 7.218 1.00 6.51 H new ATOM 0 HZ3 LYS A 63 97.700 7.852 6.400 1.00 6.51 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.441 1.824 -1.055 1.00 0.22 ZN