USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 422 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.229 F(o=-1.3,f=-0.23) USER MOD Single : A 12 SER OG : rot 72:sc= 1.14 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.35) USER MOD Single : A 17 SER OG : rot -170:sc= -0.819 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 46 GLN : amide:sc= -0.0482 X(o=-0.048,f=-0.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HE2:sc= 0.0736 K(o=0.074,f=-2.8!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N ALA A 3 0.972 -1.858 -4.396 1.00 64.25 N ATOM 34 CA ALA A 3 -0.337 -1.237 -4.237 1.00 31.33 C ATOM 35 C ALA A 3 -0.934 -0.861 -5.589 1.00 23.32 C ATOM 36 O ALA A 3 -0.297 -0.182 -6.394 1.00 25.12 O ATOM 37 CB ALA A 3 -0.233 -0.010 -3.344 1.00 61.53 C ATOM 0 HA ALA A 3 -1.001 -1.961 -3.765 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -1.218 0.444 -3.234 1.00 61.53 H new ATOM 0 HB2 ALA A 3 0.143 -0.304 -2.364 1.00 61.53 H new ATOM 0 HB3 ALA A 3 0.450 0.710 -3.794 1.00 61.53 H new ATOM 43 N CYS A 4 -2.162 -1.308 -5.832 1.00 53.13 N ATOM 44 CA CYS A 4 -2.846 -1.019 -7.087 1.00 52.33 C ATOM 45 C CYS A 4 -3.826 0.139 -6.918 1.00 70.01 C ATOM 46 O CYS A 4 -3.901 0.755 -5.855 1.00 73.21 O ATOM 47 CB CYS A 4 -3.587 -2.261 -7.585 1.00 32.33 C ATOM 48 SG CYS A 4 -3.315 -2.633 -9.347 1.00 22.35 S ATOM 0 H CYS A 4 -2.703 -1.872 -5.177 1.00 53.13 H new ATOM 0 HA CYS A 4 -2.096 -0.732 -7.824 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -3.274 -3.120 -6.991 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -4.655 -2.127 -7.414 1.00 32.33 H new ATOM 53 N THR A 5 -4.576 0.430 -7.977 1.00 60.13 N ATOM 54 CA THR A 5 -5.551 1.513 -7.947 1.00 64.22 C ATOM 55 C THR A 5 -6.843 1.110 -8.651 1.00 53.22 C ATOM 56 O THR A 5 -7.028 1.348 -9.844 1.00 44.11 O ATOM 57 CB THR A 5 -4.996 2.788 -8.611 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.846 3.252 -7.893 1.00 22.42 O ATOM 59 CG2 THR A 5 -6.051 3.882 -8.651 1.00 64.43 C ATOM 0 H THR A 5 -4.527 -0.069 -8.865 1.00 60.13 H new ATOM 0 HA THR A 5 -5.760 1.720 -6.897 1.00 64.22 H new ATOM 0 HB THR A 5 -4.712 2.544 -9.635 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.498 4.062 -8.321 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.635 4.771 -9.124 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.912 3.536 -9.222 1.00 64.43 H new ATOM 0 HG23 THR A 5 -6.363 4.124 -7.635 1.00 64.43 H new ATOM 67 N PRO A 6 -7.759 0.487 -7.895 1.00 54.44 N ATOM 68 CA PRO A 6 -9.050 0.039 -8.426 1.00 32.01 C ATOM 69 C PRO A 6 -9.975 1.203 -8.759 1.00 63.21 C ATOM 70 O PRO A 6 -9.568 2.365 -8.718 1.00 63.10 O ATOM 71 CB PRO A 6 -9.632 -0.797 -7.283 1.00 55.40 C ATOM 72 CG PRO A 6 -8.986 -0.259 -6.053 1.00 74.41 C ATOM 73 CD PRO A 6 -7.605 0.171 -6.466 1.00 62.15 C ATOM 0 HA PRO A 6 -8.938 -0.511 -9.361 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -10.717 -0.701 -7.235 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -9.411 -1.856 -7.415 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -9.552 0.581 -5.650 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -8.941 -1.018 -5.272 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.267 1.037 -5.897 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -6.873 -0.621 -6.306 1.00 62.15 H new ATOM 81 N LEU A 7 -11.222 0.887 -9.089 1.00 22.22 N ATOM 82 CA LEU A 7 -12.206 1.908 -9.430 1.00 75.40 C ATOM 83 C LEU A 7 -12.506 2.798 -8.228 1.00 30.53 C ATOM 84 O LEU A 7 -12.584 2.323 -7.094 1.00 55.12 O ATOM 85 CB LEU A 7 -13.497 1.254 -9.929 1.00 3.31 C ATOM 86 CG LEU A 7 -14.416 2.141 -10.770 1.00 43.32 C ATOM 87 CD1 LEU A 7 -13.915 2.221 -12.204 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.845 1.617 -10.731 1.00 1.31 C ATOM 0 H LEU A 7 -11.576 -0.069 -9.128 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.789 2.528 -10.224 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -13.232 0.377 -10.519 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -14.059 0.899 -9.065 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.406 3.145 -10.347 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -14.581 2.856 -12.787 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -12.910 2.642 -12.215 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.894 1.222 -12.638 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.485 2.260 -11.335 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.872 0.603 -11.129 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -16.203 1.613 -9.701 1.00 1.31 H new ATOM 100 N LEU A 8 -12.675 4.091 -8.483 1.00 51.05 N ATOM 101 CA LEU A 8 -12.969 5.048 -7.422 1.00 40.14 C ATOM 102 C LEU A 8 -11.787 5.182 -6.467 1.00 4.43 C ATOM 103 O LEU A 8 -11.936 5.034 -5.253 1.00 30.13 O ATOM 104 CB LEU A 8 -14.217 4.616 -6.650 1.00 72.31 C ATOM 105 CG LEU A 8 -15.386 4.107 -7.494 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.423 3.427 -6.614 1.00 45.40 C ATOM 107 CD2 LEU A 8 -16.015 5.250 -8.278 1.00 63.03 C ATOM 0 H LEU A 8 -12.613 4.501 -9.415 1.00 51.05 H new ATOM 0 HA LEU A 8 -13.152 6.019 -7.882 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.933 3.831 -5.949 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.564 5.462 -6.057 1.00 72.31 H new ATOM 0 HG LEU A 8 -15.005 3.373 -8.204 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.247 3.071 -7.232 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -15.965 2.583 -6.098 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.801 4.139 -5.880 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.845 4.870 -8.873 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -16.382 6.008 -7.586 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -15.269 5.693 -8.938 1.00 63.03 H new ATOM 119 N HIS A 9 -10.613 5.463 -7.022 1.00 61.34 N ATOM 120 CA HIS A 9 -9.405 5.621 -6.220 1.00 23.40 C ATOM 121 C HIS A 9 -8.509 6.715 -6.793 1.00 11.43 C ATOM 122 O HIS A 9 -8.715 7.172 -7.917 1.00 10.21 O ATOM 123 CB HIS A 9 -8.637 4.300 -6.153 1.00 2.14 C ATOM 124 CG HIS A 9 -8.983 3.465 -4.958 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.145 2.872 -4.599 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -8.076 3.162 -3.965 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -9.922 2.226 -3.408 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.666 2.416 -3.047 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.472 5.586 -8.025 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.703 5.912 -5.213 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.838 3.726 -7.057 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.568 4.511 -6.141 1.00 2.14 H new ATOM 0 HD1 HIS A 9 -11.023 2.900 -5.117 1.00 41.23 H new ATOM 0 HD2 HIS A 9 -7.045 3.484 -3.941 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.654 1.655 -2.856 1.00 33.32 H new ATOM 136 N ASP A 10 -7.518 7.129 -6.014 1.00 21.22 N ATOM 137 CA ASP A 10 -6.591 8.170 -6.443 1.00 11.11 C ATOM 138 C ASP A 10 -5.662 7.653 -7.537 1.00 23.51 C ATOM 139 O ASP A 10 -4.914 6.696 -7.329 1.00 40.04 O ATOM 140 CB ASP A 10 -5.770 8.674 -5.255 1.00 43.23 C ATOM 141 CG ASP A 10 -6.588 8.764 -3.982 1.00 63.15 C ATOM 142 OD1 ASP A 10 -7.288 9.782 -3.798 1.00 1.34 O ATOM 143 OD2 ASP A 10 -6.529 7.817 -3.172 1.00 64.55 O1- ATOM 0 H ASP A 10 -7.335 6.760 -5.081 1.00 21.22 H new ATOM 0 HA ASP A 10 -7.174 8.997 -6.848 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -4.924 8.007 -5.093 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -5.361 9.656 -5.491 1.00 43.23 H new ATOM 148 N CYS A 11 -5.716 8.288 -8.702 1.00 14.53 N ATOM 149 CA CYS A 11 -4.881 7.891 -9.830 1.00 71.42 C ATOM 150 C CYS A 11 -4.133 9.092 -10.402 1.00 22.31 C ATOM 151 O CYS A 11 -3.404 8.971 -11.386 1.00 13.31 O ATOM 152 CB CYS A 11 -5.735 7.242 -10.921 1.00 21.42 C ATOM 153 SG CYS A 11 -6.808 8.408 -11.819 1.00 44.44 S ATOM 0 H CYS A 11 -6.330 9.081 -8.891 1.00 14.53 H new ATOM 0 HA CYS A 11 -4.150 7.166 -9.471 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -5.077 6.746 -11.635 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -6.356 6.468 -10.469 1.00 21.42 H new ATOM 158 N SER A 12 -4.320 10.251 -9.777 1.00 11.31 N ATOM 159 CA SER A 12 -3.666 11.474 -10.226 1.00 72.32 C ATOM 160 C SER A 12 -2.150 11.311 -10.229 1.00 5.00 C ATOM 161 O SER A 12 -1.445 11.958 -11.005 1.00 64.15 O ATOM 162 CB SER A 12 -4.062 12.648 -9.327 1.00 3.54 C ATOM 163 OG SER A 12 -3.722 13.886 -9.926 1.00 62.32 O ATOM 0 H SER A 12 -4.918 10.368 -8.959 1.00 11.31 H new ATOM 0 HA SER A 12 -3.993 11.678 -11.245 1.00 72.32 H new ATOM 0 HB2 SER A 12 -5.134 12.616 -9.133 1.00 3.54 H new ATOM 0 HB3 SER A 12 -3.561 12.557 -8.363 1.00 3.54 H new ATOM 0 HG SER A 12 -4.328 14.064 -10.676 1.00 62.32 H new ATOM 169 N HIS A 13 -1.653 10.440 -9.356 1.00 4.34 N ATOM 170 CA HIS A 13 -0.220 10.190 -9.257 1.00 2.24 C ATOM 171 C HIS A 13 0.244 9.240 -10.358 1.00 12.33 C ATOM 172 O HIS A 13 1.428 9.189 -10.688 1.00 1.15 O ATOM 173 CB HIS A 13 0.124 9.606 -7.886 1.00 32.34 C ATOM 174 CG HIS A 13 0.091 10.615 -6.779 1.00 52.22 C ATOM 175 ND1 HIS A 13 1.170 11.407 -6.450 1.00 71.50 N ATOM 176 CD2 HIS A 13 -0.901 10.960 -5.926 1.00 15.22 C ATOM 177 CE1 HIS A 13 0.844 12.194 -5.440 1.00 13.24 C ATOM 178 NE2 HIS A 13 -0.408 11.943 -5.104 1.00 13.43 N ATOM 0 H HIS A 13 -2.222 9.896 -8.707 1.00 4.34 H new ATOM 0 HA HIS A 13 0.298 11.141 -9.379 1.00 2.24 H new ATOM 0 HB2 HIS A 13 -0.577 8.804 -7.656 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.117 9.159 -7.930 1.00 32.34 H new ATOM 0 HD2 HIS A 13 -1.896 10.540 -5.897 1.00 15.22 H new ATOM 0 HE1 HIS A 13 1.491 12.919 -4.969 1.00 13.24 H new ATOM 0 HE2 HIS A 13 -0.925 12.404 -4.355 1.00 13.43 H new ATOM 186 N ASP A 14 -0.698 8.491 -10.921 1.00 31.12 N ATOM 187 CA ASP A 14 -0.388 7.544 -11.985 1.00 53.21 C ATOM 188 C ASP A 14 -1.647 7.159 -12.754 1.00 3.22 C ATOM 189 O ASP A 14 -2.565 6.555 -12.199 1.00 63.53 O ATOM 190 CB ASP A 14 0.275 6.293 -11.406 1.00 55.50 C ATOM 191 CG ASP A 14 1.772 6.459 -11.229 1.00 14.23 C ATOM 192 OD1 ASP A 14 2.483 6.552 -12.251 1.00 73.35 O ATOM 193 OD2 ASP A 14 2.231 6.498 -10.068 1.00 75.23 O1- ATOM 0 H ASP A 14 -1.683 8.522 -10.658 1.00 31.12 H new ATOM 0 HA ASP A 14 0.304 8.025 -12.676 1.00 53.21 H new ATOM 0 HB2 ASP A 14 -0.178 6.058 -10.443 1.00 55.50 H new ATOM 0 HB3 ASP A 14 0.082 5.446 -12.064 1.00 55.50 H new ATOM 198 N ARG A 15 -1.684 7.512 -14.034 1.00 64.03 N ATOM 199 CA ARG A 15 -2.831 7.205 -14.880 1.00 4.32 C ATOM 200 C ARG A 15 -2.720 5.797 -15.458 1.00 4.41 C ATOM 201 O ARG A 15 -3.666 5.283 -16.057 1.00 43.02 O ATOM 202 CB ARG A 15 -2.946 8.226 -16.013 1.00 74.20 C ATOM 203 CG ARG A 15 -3.031 9.665 -15.530 1.00 72.23 C ATOM 204 CD ARG A 15 -2.438 10.629 -16.546 1.00 3.00 C ATOM 205 NE ARG A 15 -0.995 10.458 -16.685 1.00 2.51 N ATOM 206 CZ ARG A 15 -0.233 11.234 -17.449 1.00 10.11 C ATOM 207 NH1 ARG A 15 -0.775 12.231 -18.135 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 1.074 11.016 -17.524 1.00 12.33 N ATOM 0 H ARG A 15 -0.932 8.011 -14.509 1.00 64.03 H new ATOM 0 HA ARG A 15 -3.728 7.256 -14.263 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -2.084 8.123 -16.672 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -3.831 7.998 -16.607 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -4.073 9.926 -15.343 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -2.503 9.764 -14.582 1.00 72.23 H new ATOM 0 HD2 ARG A 15 -2.916 10.475 -17.513 1.00 3.00 H new ATOM 0 HD3 ARG A 15 -2.654 11.653 -16.243 1.00 3.00 H new ATOM 0 HE ARG A 15 -0.547 9.702 -16.168 1.00 2.51 H new ATOM 0 HH11 ARG A 15 -1.779 12.404 -18.077 1.00 41.30 H new ATOM 0 HH12 ARG A 15 -0.188 12.825 -18.721 1.00 41.30 H new ATOM 0 HH21 ARG A 15 1.495 10.252 -16.995 1.00 12.33 H new ATOM 0 HH22 ARG A 15 1.658 11.612 -18.111 1.00 12.33 H new ATOM 222 N HIS A 16 -1.556 5.180 -15.277 1.00 60.52 N ATOM 223 CA HIS A 16 -1.320 3.831 -15.781 1.00 71.22 C ATOM 224 C HIS A 16 -1.024 2.867 -14.636 1.00 51.21 C ATOM 225 O HIS A 16 -0.377 1.838 -14.830 1.00 53.24 O ATOM 226 CB HIS A 16 -0.159 3.831 -16.776 1.00 2.14 C ATOM 227 CG HIS A 16 -0.583 4.086 -18.190 1.00 60.33 C ATOM 228 ND1 HIS A 16 -1.673 3.474 -18.771 1.00 63.05 N ATOM 229 CD2 HIS A 16 -0.055 4.893 -19.140 1.00 10.22 C ATOM 230 CE1 HIS A 16 -1.797 3.893 -20.018 1.00 13.22 C ATOM 231 NE2 HIS A 16 -0.828 4.754 -20.267 1.00 11.21 N ATOM 0 H HIS A 16 -0.763 5.592 -14.786 1.00 60.52 H new ATOM 0 HA HIS A 16 -2.224 3.497 -16.289 1.00 71.22 H new ATOM 0 HB2 HIS A 16 0.563 4.591 -16.479 1.00 2.14 H new ATOM 0 HB3 HIS A 16 0.352 2.869 -16.726 1.00 2.14 H new ATOM 0 HD2 HIS A 16 0.812 5.528 -19.032 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -2.562 3.583 -20.715 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -0.678 5.238 -21.152 1.00 11.21 H new ATOM 239 N SER A 17 -1.502 3.208 -13.443 1.00 52.33 N ATOM 240 CA SER A 17 -1.285 2.375 -12.267 1.00 12.24 C ATOM 241 C SER A 17 -2.518 1.527 -11.966 1.00 10.50 C ATOM 242 O SER A 17 -2.417 0.452 -11.375 1.00 72.04 O ATOM 243 CB SER A 17 -0.942 3.245 -11.056 1.00 1.43 C ATOM 244 OG SER A 17 0.456 3.446 -10.952 1.00 40.44 O ATOM 0 H SER A 17 -2.042 4.055 -13.266 1.00 52.33 H new ATOM 0 HA SER A 17 -0.449 1.707 -12.475 1.00 12.24 H new ATOM 0 HB2 SER A 17 -1.446 4.208 -11.142 1.00 1.43 H new ATOM 0 HB3 SER A 17 -1.313 2.771 -10.147 1.00 1.43 H new ATOM 0 HG SER A 17 0.663 3.867 -10.092 1.00 40.44 H new ATOM 250 N CYS A 18 -3.681 2.020 -12.376 1.00 11.54 N ATOM 251 CA CYS A 18 -4.934 1.310 -12.152 1.00 21.42 C ATOM 252 C CYS A 18 -4.841 -0.129 -12.648 1.00 75.02 C ATOM 253 O CYS A 18 -4.391 -0.386 -13.764 1.00 62.43 O ATOM 254 CB CYS A 18 -6.086 2.030 -12.857 1.00 4.54 C ATOM 255 SG CYS A 18 -6.663 3.529 -11.999 1.00 3.52 S ATOM 0 H CYS A 18 -3.782 2.909 -12.866 1.00 11.54 H new ATOM 0 HA CYS A 18 -5.126 1.294 -11.079 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.769 2.300 -13.864 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.923 1.339 -12.961 1.00 4.54 H new ATOM 260 N CYS A 19 -5.270 -1.067 -11.809 1.00 14.01 N ATOM 261 CA CYS A 19 -5.235 -2.481 -12.159 1.00 14.12 C ATOM 262 C CYS A 19 -5.928 -2.728 -13.495 1.00 4.11 C ATOM 263 O CYS A 19 -6.551 -1.828 -14.058 1.00 63.21 O ATOM 264 CB CYS A 19 -5.902 -3.316 -11.064 1.00 64.14 C ATOM 265 SG CYS A 19 -4.760 -3.880 -9.759 1.00 44.12 S ATOM 0 H CYS A 19 -5.646 -0.872 -10.881 1.00 14.01 H new ATOM 0 HA CYS A 19 -4.191 -2.781 -12.250 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -6.697 -2.727 -10.607 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -6.372 -4.186 -11.521 1.00 64.14 H new ATOM 270 N ARG A 20 -5.815 -3.954 -13.997 1.00 63.15 N ATOM 271 CA ARG A 20 -6.431 -4.318 -15.267 1.00 50.20 C ATOM 272 C ARG A 20 -7.914 -4.627 -15.085 1.00 71.41 C ATOM 273 O ARG A 20 -8.388 -4.806 -13.964 1.00 52.45 O ATOM 274 CB ARG A 20 -5.718 -5.528 -15.874 1.00 51.04 C ATOM 275 CG ARG A 20 -5.975 -5.704 -17.363 1.00 31.45 C ATOM 276 CD ARG A 20 -4.808 -6.392 -18.052 1.00 23.13 C ATOM 277 NE ARG A 20 -4.915 -7.848 -17.987 1.00 3.25 N ATOM 278 CZ ARG A 20 -3.975 -8.675 -18.430 1.00 61.34 C ATOM 279 NH1 ARG A 20 -2.864 -8.192 -18.970 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -4.145 -9.987 -18.336 1.00 71.55 N ATOM 0 H ARG A 20 -5.303 -4.711 -13.544 1.00 63.15 H new ATOM 0 HA ARG A 20 -6.336 -3.469 -15.945 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -4.645 -5.427 -15.709 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -6.038 -6.428 -15.350 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -6.882 -6.290 -17.510 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -6.147 -4.730 -17.821 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -4.766 -6.078 -19.095 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -3.875 -6.076 -17.586 1.00 23.13 H new ATOM 0 HE ARG A 20 -5.758 -8.251 -17.579 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -2.730 -7.184 -19.046 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -2.143 -8.829 -19.310 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -4.999 -10.362 -17.923 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -3.422 -10.621 -18.677 1.00 71.55 H new ATOM 294 N GLY A 21 -8.642 -4.689 -16.196 1.00 41.01 N ATOM 295 CA GLY A 21 -10.063 -4.975 -16.136 1.00 33.54 C ATOM 296 C GLY A 21 -10.407 -6.328 -16.726 1.00 54.45 C ATOM 297 O GLY A 21 -9.619 -6.905 -17.475 1.00 2.41 O ATOM 0 H GLY A 21 -8.273 -4.546 -17.136 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -10.394 -4.940 -15.098 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -10.610 -4.199 -16.672 1.00 33.54 H new ATOM 301 N ASP A 22 -11.587 -6.837 -16.387 1.00 31.42 N ATOM 302 CA ASP A 22 -12.034 -8.131 -16.888 1.00 23.42 C ATOM 303 C ASP A 22 -11.909 -8.199 -18.407 1.00 70.11 C ATOM 304 O ASP A 22 -11.600 -9.250 -18.968 1.00 13.32 O ATOM 305 CB ASP A 22 -13.482 -8.392 -16.470 1.00 13.43 C ATOM 306 CG ASP A 22 -13.692 -9.802 -15.956 1.00 20.31 C ATOM 307 OD1 ASP A 22 -13.183 -10.749 -16.593 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -14.364 -9.960 -14.916 1.00 24.30 O ATOM 0 H ASP A 22 -12.251 -6.373 -15.767 1.00 31.42 H new ATOM 0 HA ASP A 22 -11.395 -8.901 -16.455 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -13.767 -7.680 -15.695 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -14.140 -8.217 -17.321 1.00 13.43 H new ATOM 313 N MET A 23 -12.152 -7.071 -19.066 1.00 4.40 N ATOM 314 CA MET A 23 -12.067 -7.002 -20.520 1.00 32.14 C ATOM 315 C MET A 23 -10.972 -6.032 -20.955 1.00 54.14 C ATOM 316 O MET A 23 -10.180 -6.334 -21.848 1.00 73.11 O ATOM 317 CB MET A 23 -13.410 -6.572 -21.112 1.00 54.31 C ATOM 318 CG MET A 23 -14.571 -7.458 -20.689 1.00 64.25 C ATOM 319 SD MET A 23 -15.812 -7.641 -21.984 1.00 32.43 S ATOM 320 CE MET A 23 -17.321 -7.521 -21.027 1.00 53.13 C ATOM 0 H MET A 23 -12.409 -6.192 -18.616 1.00 4.40 H new ATOM 0 HA MET A 23 -11.817 -7.996 -20.892 1.00 32.14 H new ATOM 0 HB2 MET A 23 -13.619 -5.545 -20.811 1.00 54.31 H new ATOM 0 HB3 MET A 23 -13.337 -6.577 -22.200 1.00 54.31 H new ATOM 0 HG2 MET A 23 -14.191 -8.442 -20.414 1.00 64.25 H new ATOM 0 HG3 MET A 23 -15.039 -7.037 -19.799 1.00 64.25 H new ATOM 0 HE1 MET A 23 -18.181 -7.616 -21.690 1.00 53.13 H new ATOM 0 HE2 MET A 23 -17.345 -8.319 -20.284 1.00 53.13 H new ATOM 0 HE3 MET A 23 -17.356 -6.555 -20.523 1.00 53.13 H new ATOM 330 N PHE A 24 -10.935 -4.866 -20.319 1.00 73.42 N ATOM 331 CA PHE A 24 -9.939 -3.851 -20.642 1.00 60.33 C ATOM 332 C PHE A 24 -9.532 -3.072 -19.395 1.00 14.43 C ATOM 333 O PHE A 24 -10.358 -2.791 -18.527 1.00 5.13 O ATOM 334 CB PHE A 24 -10.484 -2.891 -21.702 1.00 63.35 C ATOM 335 CG PHE A 24 -11.151 -3.585 -22.853 1.00 55.20 C ATOM 336 CD1 PHE A 24 -12.492 -3.929 -22.788 1.00 62.11 C ATOM 337 CD2 PHE A 24 -10.440 -3.892 -24.002 1.00 75.10 C ATOM 338 CE1 PHE A 24 -13.110 -4.569 -23.846 1.00 2.04 C ATOM 339 CE2 PHE A 24 -11.052 -4.530 -25.064 1.00 74.42 C ATOM 340 CZ PHE A 24 -12.389 -4.869 -24.986 1.00 20.41 C ATOM 0 H PHE A 24 -11.583 -4.600 -19.577 1.00 73.42 H new ATOM 0 HA PHE A 24 -9.057 -4.355 -21.037 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -11.198 -2.213 -21.234 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -9.666 -2.279 -22.082 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -13.061 -3.694 -21.900 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -9.395 -3.629 -24.068 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -14.155 -4.834 -23.782 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -10.486 -4.763 -25.954 1.00 74.42 H new ATOM 0 HZ PHE A 24 -12.870 -5.368 -25.815 1.00 20.41 H new ATOM 350 N LYS A 25 -8.251 -2.728 -19.313 1.00 74.21 N ATOM 351 CA LYS A 25 -7.731 -1.981 -18.172 1.00 65.24 C ATOM 352 C LYS A 25 -8.572 -0.737 -17.908 1.00 1.04 C ATOM 353 O LYS A 25 -9.248 -0.230 -18.804 1.00 73.41 O ATOM 354 CB LYS A 25 -6.274 -1.582 -18.420 1.00 31.12 C ATOM 355 CG LYS A 25 -6.108 -0.528 -19.500 1.00 52.44 C ATOM 356 CD LYS A 25 -4.874 -0.790 -20.349 1.00 73.13 C ATOM 357 CE LYS A 25 -5.250 -1.203 -21.764 1.00 24.02 C ATOM 358 NZ LYS A 25 -4.219 -0.786 -22.755 1.00 44.14 N1+ ATOM 0 H LYS A 25 -7.554 -2.954 -20.022 1.00 74.21 H new ATOM 0 HA LYS A 25 -7.781 -2.625 -17.294 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -5.845 -1.208 -17.490 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -5.706 -2.469 -18.699 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -6.993 -0.515 -20.136 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -6.032 0.457 -19.040 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.257 0.108 -20.383 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -4.273 -1.573 -19.888 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -5.377 -2.285 -21.805 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -6.210 -0.759 -22.029 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -4.511 -1.085 -23.707 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -4.116 0.249 -22.734 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.309 -1.230 -22.517 1.00 44.14 H new ATOM 372 N TYR A 26 -8.526 -0.248 -16.674 1.00 61.11 N ATOM 373 CA TYR A 26 -9.284 0.938 -16.292 1.00 1.42 C ATOM 374 C TYR A 26 -8.597 2.207 -16.787 1.00 20.54 C ATOM 375 O TYR A 26 -7.419 2.191 -17.143 1.00 22.54 O ATOM 376 CB TYR A 26 -9.451 0.994 -14.773 1.00 34.15 C ATOM 377 CG TYR A 26 -10.227 -0.173 -14.205 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.375 -0.641 -14.833 1.00 32.24 C ATOM 379 CD2 TYR A 26 -9.813 -0.807 -13.041 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.087 -1.705 -14.317 1.00 53.20 C ATOM 381 CE2 TYR A 26 -10.518 -1.874 -12.518 1.00 54.22 C ATOM 382 CZ TYR A 26 -11.656 -2.319 -13.160 1.00 53.14 C ATOM 383 OH TYR A 26 -12.362 -3.381 -12.643 1.00 70.51 O ATOM 0 H TYR A 26 -7.972 -0.655 -15.921 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.268 0.875 -16.757 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.465 1.024 -14.309 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -9.958 1.921 -14.506 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -11.716 -0.164 -15.740 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -8.924 -0.460 -12.535 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -12.978 -2.055 -14.817 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.181 -2.357 -11.613 1.00 54.22 H new ATOM 0 HH TYR A 26 -11.924 -3.699 -11.826 1.00 70.51 H new ATOM 393 N VAL A 27 -9.345 3.307 -16.807 1.00 52.44 N ATOM 394 CA VAL A 27 -8.809 4.586 -17.255 1.00 21.04 C ATOM 395 C VAL A 27 -8.787 5.602 -16.119 1.00 24.33 C ATOM 396 O VAL A 27 -9.631 5.566 -15.223 1.00 74.24 O ATOM 397 CB VAL A 27 -9.632 5.159 -18.425 1.00 75.02 C ATOM 398 CG1 VAL A 27 -11.120 5.047 -18.137 1.00 50.45 C ATOM 399 CG2 VAL A 27 -9.240 6.604 -18.695 1.00 42.13 C ATOM 0 H VAL A 27 -10.323 3.337 -16.518 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.789 4.401 -17.592 1.00 21.04 H new ATOM 0 HB VAL A 27 -9.415 4.575 -19.319 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -11.685 5.457 -18.975 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -11.386 3.999 -17.998 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -11.358 5.605 -17.231 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -9.831 6.992 -19.524 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -9.426 7.204 -17.804 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -8.181 6.652 -18.950 1.00 42.13 H new ATOM 409 N CYS A 28 -7.815 6.508 -16.162 1.00 13.32 N ATOM 410 CA CYS A 28 -7.682 7.535 -15.136 1.00 0.02 C ATOM 411 C CYS A 28 -8.317 8.845 -15.592 1.00 40.22 C ATOM 412 O CYS A 28 -7.831 9.494 -16.519 1.00 61.11 O ATOM 413 CB CYS A 28 -6.207 7.761 -14.800 1.00 0.43 C ATOM 414 SG CYS A 28 -5.922 8.994 -13.489 1.00 72.13 S ATOM 0 H CYS A 28 -7.108 6.551 -16.896 1.00 13.32 H new ATOM 0 HA CYS A 28 -8.203 7.191 -14.243 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.766 6.812 -14.494 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -5.685 8.079 -15.702 1.00 0.43 H new ATOM 419 N ASP A 29 -9.406 9.229 -14.935 1.00 0.02 N ATOM 420 CA ASP A 29 -10.109 10.462 -15.271 1.00 72.44 C ATOM 421 C ASP A 29 -9.624 11.617 -14.400 1.00 32.45 C ATOM 422 O ASP A 29 -9.686 11.551 -13.172 1.00 75.21 O ATOM 423 CB ASP A 29 -11.617 10.277 -15.103 1.00 12.13 C ATOM 424 CG ASP A 29 -12.253 9.589 -16.295 1.00 23.12 C ATOM 425 OD1 ASP A 29 -11.539 8.847 -17.002 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -13.464 9.791 -16.520 1.00 13.24 O ATOM 0 H ASP A 29 -9.822 8.704 -14.166 1.00 0.02 H new ATOM 0 HA ASP A 29 -9.896 10.701 -16.313 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -11.810 9.692 -14.204 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -12.085 11.250 -14.957 1.00 12.13 H new ATOM 431 N CYS A 30 -9.142 12.675 -15.043 1.00 30.34 N ATOM 432 CA CYS A 30 -8.647 13.845 -14.330 1.00 24.44 C ATOM 433 C CYS A 30 -9.617 15.015 -14.461 1.00 71.32 C ATOM 434 O CYS A 30 -10.325 15.138 -15.461 1.00 53.31 O ATOM 435 CB CYS A 30 -7.269 14.247 -14.861 1.00 44.11 C ATOM 436 SG CYS A 30 -5.882 13.364 -14.077 1.00 33.41 S ATOM 0 H CYS A 30 -9.084 12.746 -16.059 1.00 30.34 H new ATOM 0 HA CYS A 30 -8.561 13.586 -13.275 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -7.239 14.067 -15.936 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -7.133 15.318 -14.713 1.00 44.11 H new ATOM 441 N PHE A 31 -9.643 15.872 -13.446 1.00 35.24 N ATOM 442 CA PHE A 31 -10.526 17.033 -13.449 1.00 12.44 C ATOM 443 C PHE A 31 -9.833 18.245 -12.834 1.00 74.22 C ATOM 444 O PHE A 31 -8.932 18.105 -12.007 1.00 31.22 O ATOM 445 CB PHE A 31 -11.813 16.722 -12.680 1.00 53.31 C ATOM 446 CG PHE A 31 -12.834 15.981 -13.494 1.00 61.00 C ATOM 447 CD1 PHE A 31 -13.263 16.482 -14.713 1.00 1.34 C ATOM 448 CD2 PHE A 31 -13.365 14.785 -13.041 1.00 61.44 C ATOM 449 CE1 PHE A 31 -14.202 15.802 -15.466 1.00 32.13 C ATOM 450 CE2 PHE A 31 -14.305 14.100 -13.790 1.00 23.24 C ATOM 451 CZ PHE A 31 -14.725 14.611 -15.003 1.00 35.33 C ATOM 0 H PHE A 31 -9.063 15.785 -12.611 1.00 35.24 H new ATOM 0 HA PHE A 31 -10.776 17.266 -14.484 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.566 16.132 -11.798 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -12.250 17.656 -12.327 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -12.859 17.414 -15.079 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -13.042 14.382 -12.092 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -14.526 16.202 -16.415 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -14.710 13.167 -13.427 1.00 23.24 H new ATOM 0 HZ PHE A 31 -15.461 14.080 -15.588 1.00 35.33 H new ATOM 461 N TYR A 32 -10.261 19.434 -13.243 1.00 54.30 N ATOM 462 CA TYR A 32 -9.681 20.672 -12.736 1.00 4.32 C ATOM 463 C TYR A 32 -10.760 21.584 -12.161 1.00 33.41 C ATOM 464 O TYR A 32 -11.183 22.557 -12.785 1.00 61.03 O ATOM 465 CB TYR A 32 -8.922 21.397 -13.848 1.00 64.20 C ATOM 466 CG TYR A 32 -8.062 20.483 -14.691 1.00 33.33 C ATOM 467 CD1 TYR A 32 -6.852 19.999 -14.212 1.00 34.33 C ATOM 468 CD2 TYR A 32 -8.462 20.101 -15.967 1.00 11.11 C ATOM 469 CE1 TYR A 32 -6.062 19.165 -14.979 1.00 71.32 C ATOM 470 CE2 TYR A 32 -7.680 19.266 -16.740 1.00 64.03 C ATOM 471 CZ TYR A 32 -6.481 18.800 -16.242 1.00 3.23 C ATOM 472 OH TYR A 32 -5.698 17.968 -17.009 1.00 41.40 O ATOM 0 H TYR A 32 -11.008 19.567 -13.925 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.984 20.417 -11.937 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -9.638 21.905 -14.494 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -8.292 22.167 -13.403 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -6.523 20.280 -13.222 1.00 34.33 H new ATOM 0 HD2 TYR A 32 -9.400 20.464 -16.360 1.00 11.11 H new ATOM 0 HE1 TYR A 32 -5.122 18.801 -14.592 1.00 71.32 H new ATOM 0 HE2 TYR A 32 -8.005 18.979 -17.729 1.00 64.03 H new ATOM 0 HH TYR A 32 -6.137 17.808 -17.870 1.00 41.40 H new ATOM 482 N PRO A 33 -11.217 21.264 -10.942 1.00 12.43 N ATOM 483 CA PRO A 33 -12.251 22.042 -10.254 1.00 62.13 C ATOM 484 C PRO A 33 -11.749 23.412 -9.814 1.00 41.52 C ATOM 485 O PRO A 33 -11.476 23.634 -8.634 1.00 21.12 O ATOM 486 CB PRO A 33 -12.592 21.181 -9.036 1.00 52.53 C ATOM 487 CG PRO A 33 -11.365 20.372 -8.787 1.00 2.51 C ATOM 488 CD PRO A 33 -10.757 20.118 -10.139 1.00 60.44 C ATOM 0 HA PRO A 33 -13.104 22.247 -10.901 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -12.841 21.798 -8.173 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -13.454 20.543 -9.231 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -10.669 20.907 -8.140 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -11.610 19.435 -8.287 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -9.669 20.074 -10.088 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -11.095 19.171 -10.560 1.00 60.44 H new ATOM 496 N GLU A 34 -11.630 24.330 -10.768 1.00 62.33 N ATOM 497 CA GLU A 34 -11.161 25.679 -10.478 1.00 54.52 C ATOM 498 C GLU A 34 -9.711 25.659 -10.000 1.00 40.43 C ATOM 499 O GLU A 34 -9.295 26.504 -9.208 1.00 3.14 O ATOM 500 CB GLU A 34 -12.048 26.335 -9.418 1.00 1.04 C ATOM 501 CG GLU A 34 -12.533 27.722 -9.805 1.00 10.22 C ATOM 502 CD GLU A 34 -13.883 28.058 -9.202 1.00 3.51 C ATOM 503 OE1 GLU A 34 -14.089 27.757 -8.007 1.00 34.24 O ATOM 504 OE2 GLU A 34 -14.733 28.620 -9.924 1.00 41.44 O1- ATOM 0 H GLU A 34 -11.852 24.163 -11.749 1.00 62.33 H new ATOM 0 HA GLU A 34 -11.216 26.261 -11.398 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -12.911 25.696 -9.232 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -11.493 26.401 -8.482 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -11.801 28.462 -9.482 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -12.597 27.790 -10.891 1.00 10.22 H new ATOM 511 N GLY A 35 -8.946 24.687 -10.488 1.00 63.15 N ATOM 512 CA GLY A 35 -7.552 24.574 -10.101 1.00 63.23 C ATOM 513 C GLY A 35 -6.781 23.611 -10.983 1.00 34.44 C ATOM 514 O GLY A 35 -6.504 22.481 -10.584 1.00 12.21 O ATOM 0 H GLY A 35 -9.267 23.976 -11.145 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -7.085 25.558 -10.147 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -7.492 24.241 -9.065 1.00 63.23 H new ATOM 518 N GLU A 36 -6.437 24.060 -12.186 1.00 31.22 N ATOM 519 CA GLU A 36 -5.696 23.230 -13.127 1.00 34.52 C ATOM 520 C GLU A 36 -4.200 23.526 -13.054 1.00 11.51 C ATOM 521 O GLU A 36 -3.455 23.246 -13.993 1.00 41.32 O ATOM 522 CB GLU A 36 -6.204 23.457 -14.552 1.00 24.12 C ATOM 523 CG GLU A 36 -5.743 24.771 -15.160 1.00 41.44 C ATOM 524 CD GLU A 36 -6.796 25.403 -16.049 1.00 12.33 C ATOM 525 OE1 GLU A 36 -7.741 24.690 -16.448 1.00 12.22 O ATOM 526 OE2 GLU A 36 -6.677 26.610 -16.346 1.00 64.20 O1- ATOM 0 H GLU A 36 -6.660 24.994 -12.531 1.00 31.22 H new ATOM 0 HA GLU A 36 -5.855 22.187 -12.855 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -5.867 22.636 -15.184 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -7.294 23.430 -14.549 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -5.483 25.465 -14.361 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -4.837 24.600 -15.741 1.00 41.44 H new ATOM 533 N ASP A 37 -3.771 24.096 -11.934 1.00 14.25 N ATOM 534 CA ASP A 37 -2.364 24.432 -11.738 1.00 33.44 C ATOM 535 C ASP A 37 -1.731 23.526 -10.686 1.00 61.22 C ATOM 536 O ASP A 37 -0.743 22.844 -10.952 1.00 44.45 O ATOM 537 CB ASP A 37 -2.221 25.896 -11.322 1.00 73.21 C ATOM 538 CG ASP A 37 -3.104 26.820 -12.138 1.00 34.43 C ATOM 539 OD1 ASP A 37 -3.233 26.591 -13.360 1.00 32.31 O1- ATOM 540 OD2 ASP A 37 -3.667 27.770 -11.555 1.00 22.00 O ATOM 0 H ASP A 37 -4.376 24.335 -11.148 1.00 14.25 H new ATOM 0 HA ASP A 37 -1.844 24.279 -12.683 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -2.473 25.997 -10.266 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -1.181 26.202 -11.432 1.00 73.21 H new ATOM 545 N LYS A 38 -2.308 23.527 -9.489 1.00 22.12 N ATOM 546 CA LYS A 38 -1.802 22.706 -8.395 1.00 51.15 C ATOM 547 C LYS A 38 -2.948 22.066 -7.619 1.00 70.31 C ATOM 548 O LYS A 38 -2.791 21.685 -6.459 1.00 2.13 O ATOM 549 CB LYS A 38 -0.943 23.551 -7.452 1.00 64.50 C ATOM 550 CG LYS A 38 0.309 24.110 -8.105 1.00 2.00 C ATOM 551 CD LYS A 38 0.222 25.617 -8.279 1.00 1.03 C ATOM 552 CE LYS A 38 0.824 26.060 -9.604 1.00 54.42 C ATOM 553 NZ LYS A 38 2.295 26.271 -9.502 1.00 21.14 N1+ ATOM 0 H LYS A 38 -3.127 24.087 -9.252 1.00 22.12 H new ATOM 0 HA LYS A 38 -1.189 21.913 -8.823 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -1.543 24.377 -7.070 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -0.655 22.943 -6.594 1.00 64.50 H new ATOM 0 HG2 LYS A 38 1.179 23.863 -7.497 1.00 2.00 H new ATOM 0 HG3 LYS A 38 0.455 23.638 -9.077 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -0.821 25.931 -8.229 1.00 1.03 H new ATOM 0 HD3 LYS A 38 0.743 26.110 -7.458 1.00 1.03 H new ATOM 0 HE2 LYS A 38 0.617 25.309 -10.366 1.00 54.42 H new ATOM 0 HE3 LYS A 38 0.346 26.984 -9.929 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 2.667 26.572 -10.425 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 2.492 27.006 -8.793 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 2.754 25.383 -9.217 1.00 21.14 H new ATOM 567 N THR A 39 -4.103 21.949 -8.268 1.00 72.44 N ATOM 568 CA THR A 39 -5.277 21.355 -7.640 1.00 64.31 C ATOM 569 C THR A 39 -6.022 20.449 -8.613 1.00 44.10 C ATOM 570 O THR A 39 -7.217 20.628 -8.849 1.00 21.43 O ATOM 571 CB THR A 39 -6.243 22.434 -7.117 1.00 12.11 C ATOM 572 OG1 THR A 39 -5.507 23.592 -6.707 1.00 0.23 O ATOM 573 CG2 THR A 39 -7.062 21.909 -5.950 1.00 25.41 C ATOM 0 H THR A 39 -4.250 22.258 -9.229 1.00 72.44 H new ATOM 0 HA THR A 39 -4.918 20.762 -6.798 1.00 64.31 H new ATOM 0 HB THR A 39 -6.924 22.703 -7.925 1.00 12.11 H new ATOM 0 HG1 THR A 39 -6.128 24.274 -6.377 1.00 0.23 H new ATOM 0 HG21 THR A 39 -7.737 22.690 -5.598 1.00 25.41 H new ATOM 0 HG22 THR A 39 -7.643 21.045 -6.273 1.00 25.41 H new ATOM 0 HG23 THR A 39 -6.394 21.615 -5.140 1.00 25.41 H new ATOM 581 N GLU A 40 -5.310 19.477 -9.175 1.00 34.33 N ATOM 582 CA GLU A 40 -5.906 18.545 -10.124 1.00 53.02 C ATOM 583 C GLU A 40 -6.460 17.317 -9.405 1.00 1.15 C ATOM 584 O GLU A 40 -5.730 16.605 -8.717 1.00 21.40 O ATOM 585 CB GLU A 40 -4.874 18.115 -11.169 1.00 75.52 C ATOM 586 CG GLU A 40 -4.234 19.279 -11.905 1.00 31.14 C ATOM 587 CD GLU A 40 -2.931 19.726 -11.270 1.00 11.43 C ATOM 588 OE1 GLU A 40 -2.976 20.588 -10.367 1.00 75.02 O ATOM 589 OE2 GLU A 40 -1.867 19.213 -11.675 1.00 4.51 O1- ATOM 0 H GLU A 40 -4.320 19.315 -8.989 1.00 34.33 H new ATOM 0 HA GLU A 40 -6.729 19.054 -10.626 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -4.094 17.533 -10.679 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -5.355 17.458 -11.894 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -4.050 18.992 -12.940 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -4.930 20.118 -11.926 1.00 31.14 H new ATOM 596 N VAL A 41 -7.757 17.077 -9.570 1.00 25.11 N ATOM 597 CA VAL A 41 -8.409 15.936 -8.938 1.00 63.31 C ATOM 598 C VAL A 41 -8.692 14.834 -9.952 1.00 10.40 C ATOM 599 O VAL A 41 -9.506 15.004 -10.860 1.00 73.10 O ATOM 600 CB VAL A 41 -9.731 16.349 -8.263 1.00 34.23 C ATOM 601 CG1 VAL A 41 -10.260 15.221 -7.391 1.00 10.52 C ATOM 602 CG2 VAL A 41 -9.539 17.619 -7.448 1.00 51.50 C ATOM 0 H VAL A 41 -8.377 17.657 -10.136 1.00 25.11 H new ATOM 0 HA VAL A 41 -7.723 15.560 -8.179 1.00 63.31 H new ATOM 0 HB VAL A 41 -10.468 16.552 -9.040 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -11.194 15.531 -6.922 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -10.438 14.339 -8.006 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -9.528 14.984 -6.619 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -10.483 17.896 -6.978 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -8.787 17.447 -6.678 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -9.209 18.425 -8.103 1.00 51.50 H new ATOM 612 N CYS A 42 -8.013 13.703 -9.792 1.00 63.11 N ATOM 613 CA CYS A 42 -8.191 12.570 -10.694 1.00 33.11 C ATOM 614 C CYS A 42 -8.696 11.346 -9.936 1.00 24.30 C ATOM 615 O CYS A 42 -8.453 11.201 -8.738 1.00 41.24 O ATOM 616 CB CYS A 42 -6.872 12.240 -11.397 1.00 13.43 C ATOM 617 SG CYS A 42 -6.021 13.690 -12.099 1.00 71.02 S ATOM 0 H CYS A 42 -7.335 13.546 -9.047 1.00 63.11 H new ATOM 0 HA CYS A 42 -8.935 12.845 -11.441 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -6.206 11.750 -10.686 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -7.067 11.525 -12.196 1.00 13.43 H new ATOM 622 N SER A 43 -9.399 10.467 -10.643 1.00 33.21 N ATOM 623 CA SER A 43 -9.941 9.257 -10.037 1.00 3.32 C ATOM 624 C SER A 43 -10.002 8.121 -11.053 1.00 44.25 C ATOM 625 O SER A 43 -10.145 8.353 -12.254 1.00 64.35 O ATOM 626 CB SER A 43 -11.338 9.526 -9.472 1.00 31.44 C ATOM 627 OG SER A 43 -12.066 10.407 -10.309 1.00 73.10 O ATOM 0 H SER A 43 -9.606 10.570 -11.636 1.00 33.21 H new ATOM 0 HA SER A 43 -9.279 8.959 -9.224 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.880 8.586 -9.370 1.00 31.44 H new ATOM 0 HB3 SER A 43 -11.253 9.955 -8.474 1.00 31.44 H new ATOM 0 HG SER A 43 -12.955 10.561 -9.927 1.00 73.10 H new ATOM 633 N CYS A 44 -9.891 6.891 -10.564 1.00 21.04 N ATOM 634 CA CYS A 44 -9.933 5.717 -11.427 1.00 14.05 C ATOM 635 C CYS A 44 -11.353 5.452 -11.918 1.00 31.12 C ATOM 636 O CYS A 44 -12.293 5.394 -11.126 1.00 32.05 O ATOM 637 CB CYS A 44 -9.403 4.491 -10.681 1.00 42.14 C ATOM 638 SG CYS A 44 -8.601 3.257 -11.754 1.00 5.14 S ATOM 0 H CYS A 44 -9.771 6.681 -9.573 1.00 21.04 H new ATOM 0 HA CYS A 44 -9.299 5.911 -12.292 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.689 4.819 -9.926 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -10.229 4.015 -10.153 1.00 42.14 H new ATOM 643 N GLN A 45 -11.501 5.294 -13.230 1.00 54.21 N ATOM 644 CA GLN A 45 -12.805 5.036 -13.826 1.00 24.24 C ATOM 645 C GLN A 45 -12.696 4.018 -14.956 1.00 14.13 C ATOM 646 O GLN A 45 -11.598 3.596 -15.319 1.00 43.35 O ATOM 647 CB GLN A 45 -13.415 6.337 -14.353 1.00 53.33 C ATOM 648 CG GLN A 45 -13.922 7.259 -13.256 1.00 50.23 C ATOM 649 CD GLN A 45 -15.435 7.297 -13.178 1.00 72.23 C ATOM 650 OE1 GLN A 45 -16.109 7.668 -14.139 1.00 70.31 O ATOM 651 NE2 GLN A 45 -15.979 6.910 -12.029 1.00 44.21 N ATOM 0 H GLN A 45 -10.733 5.340 -13.900 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.454 4.625 -13.053 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.667 6.866 -14.944 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -14.240 6.096 -15.024 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -13.521 6.931 -12.297 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -13.546 8.267 -13.431 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -15.383 6.610 -11.258 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -16.993 6.913 -11.918 1.00 44.21 H new ATOM 660 N GLN A 46 -13.841 3.628 -15.508 1.00 12.14 N ATOM 661 CA GLN A 46 -13.873 2.658 -16.596 1.00 41.42 C ATOM 662 C GLN A 46 -13.931 3.360 -17.949 1.00 5.14 C ATOM 663 O GLN A 46 -14.522 4.430 -18.096 1.00 24.54 O ATOM 664 CB GLN A 46 -15.075 1.725 -16.440 1.00 11.10 C ATOM 665 CG GLN A 46 -14.868 0.635 -15.400 1.00 25.01 C ATOM 666 CD GLN A 46 -16.152 0.253 -14.692 1.00 42.04 C ATOM 667 OE1 GLN A 46 -16.919 1.116 -14.262 1.00 14.30 O ATOM 668 NE2 GLN A 46 -16.396 -1.046 -14.568 1.00 63.22 N ATOM 0 H GLN A 46 -14.758 3.969 -15.220 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.957 2.069 -16.552 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.950 2.315 -16.166 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.292 1.261 -17.402 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.447 -0.247 -15.883 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -14.139 0.974 -14.664 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -15.733 -1.727 -14.939 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -17.246 -1.363 -14.102 1.00 63.22 H new ATOM 677 N PRO A 47 -13.303 2.745 -18.963 1.00 3.11 N ATOM 678 CA PRO A 47 -13.269 3.294 -20.322 1.00 71.54 C ATOM 679 C PRO A 47 -14.632 3.239 -21.002 1.00 24.42 C ATOM 680 O PRO A 47 -15.570 2.626 -20.491 1.00 63.14 O ATOM 681 CB PRO A 47 -12.272 2.386 -21.045 1.00 51.52 C ATOM 682 CG PRO A 47 -12.315 1.100 -20.294 1.00 4.44 C ATOM 683 CD PRO A 47 -12.578 1.468 -18.860 1.00 73.10 C ATOM 0 HA PRO A 47 -12.990 4.348 -20.331 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -12.551 2.244 -22.089 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -11.270 2.815 -21.039 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -13.099 0.448 -20.680 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.374 0.559 -20.392 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.173 0.708 -18.353 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.651 1.576 -18.296 1.00 73.10 H new ATOM 691 N LYS A 48 -14.736 3.881 -22.161 1.00 12.23 N ATOM 692 CA LYS A 48 -15.984 3.904 -22.916 1.00 53.34 C ATOM 693 C LYS A 48 -16.435 2.489 -23.263 1.00 4.31 C ATOM 694 O LYS A 48 -17.629 2.227 -23.413 1.00 21.32 O ATOM 695 CB LYS A 48 -15.815 4.726 -24.195 1.00 22.12 C ATOM 696 CG LYS A 48 -16.937 5.723 -24.428 1.00 65.34 C ATOM 697 CD LYS A 48 -16.507 7.137 -24.074 1.00 73.41 C ATOM 698 CE LYS A 48 -17.081 8.156 -25.048 1.00 25.03 C ATOM 699 NZ LYS A 48 -16.758 9.552 -24.646 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.970 4.393 -22.599 1.00 12.23 H new ATOM 0 HA LYS A 48 -16.749 4.368 -22.293 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -14.867 5.262 -24.150 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -15.758 4.049 -25.047 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -17.247 5.686 -25.472 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -17.804 5.444 -23.828 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -16.834 7.375 -23.062 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -15.419 7.200 -24.080 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -16.687 7.966 -26.046 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -18.163 8.035 -25.104 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -17.167 10.215 -25.335 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -17.155 9.743 -23.704 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -15.726 9.675 -24.618 1.00 31.44 H new ATOM 713 N SER A 49 -15.474 1.579 -23.388 1.00 23.35 N ATOM 714 CA SER A 49 -15.774 0.192 -23.720 1.00 62.00 C ATOM 715 C SER A 49 -16.491 -0.501 -22.567 1.00 55.31 C ATOM 716 O SER A 49 -17.581 -1.049 -22.737 1.00 25.21 O ATOM 717 CB SER A 49 -14.487 -0.562 -24.061 1.00 71.41 C ATOM 718 OG SER A 49 -13.727 0.137 -25.032 1.00 11.51 O ATOM 0 H SER A 49 -14.481 1.778 -23.264 1.00 23.35 H new ATOM 0 HA SER A 49 -16.432 0.187 -24.589 1.00 62.00 H new ATOM 0 HB2 SER A 49 -13.892 -0.698 -23.158 1.00 71.41 H new ATOM 0 HB3 SER A 49 -14.733 -1.556 -24.434 1.00 71.41 H new ATOM 0 HG SER A 49 -12.909 -0.365 -25.231 1.00 11.51 H new ATOM 724 N HIS A 50 -15.873 -0.471 -21.390 1.00 54.05 N ATOM 725 CA HIS A 50 -16.453 -1.095 -20.206 1.00 65.15 C ATOM 726 C HIS A 50 -17.801 -0.467 -19.865 1.00 50.32 C ATOM 727 O HIS A 50 -18.738 -1.160 -19.468 1.00 30.13 O ATOM 728 CB HIS A 50 -15.500 -0.964 -19.016 1.00 4.13 C ATOM 729 CG HIS A 50 -14.859 -2.257 -18.617 1.00 24.14 C ATOM 730 ND1 HIS A 50 -15.374 -3.083 -17.642 1.00 34.43 N ATOM 731 CD2 HIS A 50 -13.737 -2.864 -19.069 1.00 71.31 C ATOM 732 CE1 HIS A 50 -14.597 -4.143 -17.509 1.00 43.52 C ATOM 733 NE2 HIS A 50 -13.596 -4.035 -18.364 1.00 15.13 N ATOM 0 H HIS A 50 -14.971 -0.021 -21.231 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.609 -2.152 -20.422 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.721 -0.243 -19.263 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -16.049 -0.562 -18.164 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -16.223 -2.904 -17.106 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -13.076 -2.497 -19.840 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -14.754 -4.959 -16.819 1.00 43.52 H new ATOM 741 N LYS A 51 -17.891 0.848 -20.024 1.00 44.12 N ATOM 742 CA LYS A 51 -19.125 1.571 -19.734 1.00 2.21 C ATOM 743 C LYS A 51 -20.240 1.147 -20.685 1.00 62.25 C ATOM 744 O LYS A 51 -21.246 0.577 -20.262 1.00 4.31 O ATOM 745 CB LYS A 51 -18.893 3.080 -19.843 1.00 12.33 C ATOM 746 CG LYS A 51 -18.009 3.641 -18.743 1.00 45.42 C ATOM 747 CD LYS A 51 -18.608 3.398 -17.367 1.00 53.44 C ATOM 748 CE LYS A 51 -18.707 4.688 -16.567 1.00 5.03 C ATOM 749 NZ LYS A 51 -20.006 5.380 -16.790 1.00 60.40 N1+ ATOM 0 H LYS A 51 -17.125 1.436 -20.352 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.429 1.329 -18.716 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -18.440 3.300 -20.809 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.856 3.590 -19.819 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -17.022 3.181 -18.798 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.870 4.711 -18.897 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -19.599 2.957 -17.473 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -17.996 2.678 -16.824 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -18.591 4.467 -15.506 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -17.889 5.352 -16.846 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -20.035 6.254 -16.228 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -20.106 5.614 -17.798 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -20.786 4.756 -16.500 1.00 60.40 H new ATOM 763 N ILE A 52 -20.054 1.428 -21.971 1.00 51.42 N ATOM 764 CA ILE A 52 -21.043 1.073 -22.980 1.00 21.10 C ATOM 765 C ILE A 52 -21.398 -0.408 -22.905 1.00 22.31 C ATOM 766 O ILE A 52 -22.566 -0.782 -23.000 1.00 23.35 O ATOM 767 CB ILE A 52 -20.540 1.398 -24.399 1.00 1.14 C ATOM 768 CG1 ILE A 52 -20.221 2.889 -24.522 1.00 34.40 C ATOM 769 CG2 ILE A 52 -21.575 0.985 -25.435 1.00 63.31 C ATOM 770 CD1 ILE A 52 -19.318 3.219 -25.690 1.00 44.33 C ATOM 0 H ILE A 52 -19.228 1.900 -22.338 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.933 1.668 -22.773 1.00 21.10 H new ATOM 0 HB ILE A 52 -19.625 0.834 -24.582 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -21.153 3.444 -24.625 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -19.748 3.228 -23.600 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -21.205 1.221 -26.433 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.757 -0.087 -25.360 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -22.505 1.525 -25.256 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -19.134 4.293 -25.716 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -18.371 2.691 -25.578 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -19.797 2.911 -26.619 1.00 44.33 H new ATOM 782 N ALA A 53 -20.382 -1.247 -22.732 1.00 71.32 N ATOM 783 CA ALA A 53 -20.587 -2.687 -22.640 1.00 32.22 C ATOM 784 C ALA A 53 -21.529 -3.035 -21.492 1.00 14.34 C ATOM 785 O ALA A 53 -22.577 -3.646 -21.702 1.00 21.31 O ATOM 786 CB ALA A 53 -19.254 -3.400 -22.467 1.00 63.40 C ATOM 0 H ALA A 53 -19.408 -0.954 -22.653 1.00 71.32 H new ATOM 0 HA ALA A 53 -21.048 -3.024 -23.568 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -19.422 -4.475 -22.400 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.613 -3.186 -23.322 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -18.770 -3.051 -21.555 1.00 63.40 H new ATOM 792 N GLU A 54 -21.148 -2.643 -20.281 1.00 2.43 N ATOM 793 CA GLU A 54 -21.958 -2.916 -19.101 1.00 2.15 C ATOM 794 C GLU A 54 -23.382 -2.400 -19.287 1.00 14.44 C ATOM 795 O GLU A 54 -24.346 -3.028 -18.847 1.00 22.50 O ATOM 796 CB GLU A 54 -21.330 -2.273 -17.862 1.00 25.22 C ATOM 797 CG GLU A 54 -20.627 -3.266 -16.951 1.00 55.23 C ATOM 798 CD GLU A 54 -21.596 -4.070 -16.107 1.00 71.55 C ATOM 799 OE1 GLU A 54 -22.054 -3.548 -15.069 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -21.896 -5.222 -16.484 1.00 60.22 O ATOM 0 H GLU A 54 -20.284 -2.136 -20.092 1.00 2.43 H new ATOM 0 HA GLU A 54 -21.996 -3.996 -18.961 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.614 -1.515 -18.180 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.107 -1.760 -17.296 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -20.027 -3.946 -17.555 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.940 -2.730 -16.297 1.00 55.23 H new ATOM 807 N LYS A 55 -23.508 -1.251 -19.942 1.00 42.04 N ATOM 808 CA LYS A 55 -24.812 -0.649 -20.189 1.00 62.21 C ATOM 809 C LYS A 55 -25.677 -1.559 -21.053 1.00 74.32 C ATOM 810 O LYS A 55 -26.796 -1.912 -20.675 1.00 61.41 O ATOM 811 CB LYS A 55 -24.647 0.713 -20.869 1.00 42.01 C ATOM 812 CG LYS A 55 -24.155 1.804 -19.936 1.00 50.53 C ATOM 813 CD LYS A 55 -25.144 2.063 -18.811 1.00 25.35 C ATOM 814 CE LYS A 55 -25.464 3.544 -18.681 1.00 62.01 C ATOM 815 NZ LYS A 55 -25.980 3.883 -17.326 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.721 -0.718 -20.312 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.309 -0.511 -19.228 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -23.947 0.613 -21.698 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -25.604 1.015 -21.295 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -23.191 1.517 -19.516 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -23.996 2.723 -20.501 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -26.062 1.506 -18.997 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -24.733 1.695 -17.871 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -24.567 4.129 -18.885 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -26.204 3.823 -19.432 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -26.186 4.901 -17.278 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -26.850 3.344 -17.141 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -25.264 3.641 -16.611 1.00 10.45 H new ATOM 829 N ILE A 56 -25.153 -1.939 -22.214 1.00 15.20 N ATOM 830 CA ILE A 56 -25.878 -2.812 -23.130 1.00 22.45 C ATOM 831 C ILE A 56 -26.290 -4.109 -22.443 1.00 41.25 C ATOM 832 O ILE A 56 -27.458 -4.499 -22.482 1.00 40.43 O ATOM 833 CB ILE A 56 -25.032 -3.149 -24.373 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.634 -1.867 -25.109 1.00 22.41 C ATOM 835 CG2 ILE A 56 -25.800 -4.080 -25.298 1.00 1.53 C ATOM 836 CD1 ILE A 56 -23.453 -2.047 -26.036 1.00 64.35 C ATOM 0 H ILE A 56 -24.230 -1.656 -22.542 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.771 -2.270 -23.443 1.00 22.45 H new ATOM 0 HB ILE A 56 -24.123 -3.657 -24.050 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -25.487 -1.508 -25.685 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -24.397 -1.095 -24.377 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -25.190 -4.309 -26.172 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -26.038 -5.003 -24.769 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -26.723 -3.596 -25.617 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -23.226 -1.099 -26.524 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -22.587 -2.376 -25.462 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -23.694 -2.795 -26.791 1.00 64.35 H new ATOM 848 N ILE A 57 -25.326 -4.771 -21.814 1.00 70.44 N ATOM 849 CA ILE A 57 -25.591 -6.023 -21.114 1.00 11.21 C ATOM 850 C ILE A 57 -26.665 -5.840 -20.047 1.00 70.25 C ATOM 851 O ILE A 57 -27.683 -6.532 -20.052 1.00 24.44 O ATOM 852 CB ILE A 57 -24.316 -6.579 -20.454 1.00 11.44 C ATOM 853 CG1 ILE A 57 -23.227 -6.806 -21.506 1.00 45.21 C ATOM 854 CG2 ILE A 57 -24.623 -7.872 -19.715 1.00 20.02 C ATOM 855 CD1 ILE A 57 -23.596 -7.843 -22.543 1.00 25.35 C ATOM 0 H ILE A 57 -24.355 -4.462 -21.774 1.00 70.44 H new ATOM 0 HA ILE A 57 -25.943 -6.734 -21.861 1.00 11.21 H new ATOM 0 HB ILE A 57 -23.951 -5.848 -19.732 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -23.015 -5.862 -22.008 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -22.309 -7.114 -21.006 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -23.712 -8.253 -19.254 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -25.368 -7.682 -18.943 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -25.009 -8.610 -20.418 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -22.778 -7.952 -23.256 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -23.779 -8.799 -22.052 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -24.497 -7.527 -23.069 1.00 25.35 H new ATOM 867 N ASP A 58 -26.431 -4.904 -19.135 1.00 20.21 N ATOM 868 CA ASP A 58 -27.380 -4.627 -18.062 1.00 22.34 C ATOM 869 C ASP A 58 -28.778 -4.389 -18.623 1.00 0.54 C ATOM 870 O ASP A 58 -29.756 -4.966 -18.148 1.00 42.41 O ATOM 871 CB ASP A 58 -26.926 -3.413 -17.252 1.00 72.11 C ATOM 872 CG ASP A 58 -25.963 -3.784 -16.142 1.00 63.01 C ATOM 873 OD1 ASP A 58 -26.425 -4.288 -15.097 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -24.745 -3.571 -16.318 1.00 54.51 O ATOM 0 H ASP A 58 -25.592 -4.324 -19.116 1.00 20.21 H new ATOM 0 HA ASP A 58 -27.415 -5.497 -17.406 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.449 -2.694 -17.918 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -27.798 -2.920 -16.823 1.00 72.11 H new ATOM 879 N LYS A 59 -28.866 -3.532 -19.633 1.00 63.32 N ATOM 880 CA LYS A 59 -30.145 -3.214 -20.260 1.00 22.14 C ATOM 881 C LYS A 59 -30.780 -4.464 -20.860 1.00 34.42 C ATOM 882 O LYS A 59 -32.000 -4.623 -20.837 1.00 33.21 O ATOM 883 CB LYS A 59 -29.954 -2.154 -21.346 1.00 24.53 C ATOM 884 CG LYS A 59 -30.426 -0.769 -20.933 1.00 31.52 C ATOM 885 CD LYS A 59 -31.719 -0.390 -21.635 1.00 24.14 C ATOM 886 CE LYS A 59 -32.175 1.008 -21.246 1.00 0.53 C ATOM 887 NZ LYS A 59 -33.454 1.381 -21.911 1.00 13.54 N1+ ATOM 0 H LYS A 59 -28.066 -3.044 -20.036 1.00 63.32 H new ATOM 0 HA LYS A 59 -30.811 -2.821 -19.492 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -28.898 -2.105 -21.612 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -30.495 -2.461 -22.241 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -30.575 -0.741 -19.854 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -29.655 -0.035 -21.168 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -31.576 -0.440 -22.714 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -32.496 -1.111 -21.382 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -32.299 1.061 -20.164 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -31.403 1.729 -21.514 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -33.730 2.340 -21.619 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -33.329 1.355 -22.943 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -34.198 0.708 -21.635 1.00 13.54 H new ATOM 901 N ALA A 60 -29.946 -5.347 -21.397 1.00 10.13 N ATOM 902 CA ALA A 60 -30.427 -6.583 -22.001 1.00 51.11 C ATOM 903 C ALA A 60 -31.086 -7.483 -20.960 1.00 0.25 C ATOM 904 O ALA A 60 -32.204 -7.958 -21.154 1.00 3.21 O ATOM 905 CB ALA A 60 -29.284 -7.316 -22.686 1.00 31.23 C ATOM 0 H ALA A 60 -28.933 -5.230 -21.426 1.00 10.13 H new ATOM 0 HA ALA A 60 -31.178 -6.324 -22.748 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -29.658 -8.237 -23.133 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -28.860 -6.682 -23.464 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -28.514 -7.555 -21.953 1.00 31.23 H new