USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=12 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 HD1:sc= -0.329 F(o=-1.4,f=-0.33) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc=-0.00411 X(o=-0.0041,f=-0.098) USER MOD Single : A 16 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=0) USER MOD Single : A 17 SER OG : rot -170:sc= -0.542 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= -0.761 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0157 X(o=-0.016,f=-0.17) USER MOD Single : A 46 GLN :FLIP amide:sc= -2.44! C(o=-3.4!,f=-2.4!) 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= -0.322 K(o=-0.32,f=-3.1!) USER MOD Single : A 51 LYS NZ :NH3+ 154:sc= -0.0582 (180deg=-0.363) 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 -3.800 -4.296 -3.183 1.00 64.25 N ATOM 34 CA ALA A 3 -3.329 -2.952 -2.872 1.00 31.33 C ATOM 35 C ALA A 3 -3.100 -2.143 -4.144 1.00 23.32 C ATOM 36 O ALA A 3 -2.178 -1.330 -4.218 1.00 25.12 O ATOM 37 CB ALA A 3 -2.051 -3.017 -2.049 1.00 61.53 C ATOM 0 HA ALA A 3 -4.100 -2.450 -2.287 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -1.711 -2.006 -1.824 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -2.244 -3.550 -1.118 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -1.281 -3.542 -2.614 1.00 61.53 H new ATOM 43 N CYS A 4 -3.945 -2.369 -5.144 1.00 53.13 N ATOM 44 CA CYS A 4 -3.835 -1.661 -6.414 1.00 52.33 C ATOM 45 C CYS A 4 -4.762 -0.450 -6.444 1.00 70.01 C ATOM 46 O CYS A 4 -5.394 -0.111 -5.442 1.00 73.21 O ATOM 47 CB CYS A 4 -4.168 -2.601 -7.575 1.00 32.33 C ATOM 48 SG CYS A 4 -5.952 -2.886 -7.813 1.00 22.35 S ATOM 0 H CYS A 4 -4.714 -3.037 -5.099 1.00 53.13 H new ATOM 0 HA CYS A 4 -2.808 -1.312 -6.520 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -3.751 -2.188 -8.494 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -3.677 -3.559 -7.405 1.00 32.33 H new ATOM 53 N THR A 5 -4.840 0.201 -7.601 1.00 60.13 N ATOM 54 CA THR A 5 -5.687 1.376 -7.761 1.00 64.22 C ATOM 55 C THR A 5 -6.879 1.073 -8.663 1.00 53.22 C ATOM 56 O THR A 5 -6.885 1.392 -9.851 1.00 44.11 O ATOM 57 CB THR A 5 -4.900 2.561 -8.350 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.722 2.801 -7.573 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.757 3.817 -8.383 1.00 64.43 C ATOM 0 H THR A 5 -4.326 -0.066 -8.441 1.00 60.13 H new ATOM 0 HA THR A 5 -6.044 1.647 -6.767 1.00 64.22 H new ATOM 0 HB THR A 5 -4.616 2.308 -9.371 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.226 3.555 -7.955 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.180 4.641 -8.803 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.638 3.640 -9.000 1.00 64.43 H new ATOM 0 HG23 THR A 5 -6.068 4.072 -7.370 1.00 64.43 H new ATOM 67 N PRO A 6 -7.915 0.444 -8.086 1.00 54.44 N ATOM 68 CA PRO A 6 -9.132 0.087 -8.820 1.00 32.01 C ATOM 69 C PRO A 6 -9.960 1.310 -9.199 1.00 63.21 C ATOM 70 O PRO A 6 -9.487 2.444 -9.114 1.00 63.10 O ATOM 71 CB PRO A 6 -9.899 -0.791 -7.828 1.00 55.40 C ATOM 72 CG PRO A 6 -9.415 -0.359 -6.487 1.00 74.41 C ATOM 73 CD PRO A 6 -7.976 0.035 -6.673 1.00 62.15 C ATOM 0 HA PRO A 6 -8.908 -0.408 -9.765 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -10.976 -0.650 -7.925 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -9.699 -1.849 -7.999 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -10.003 0.478 -6.111 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -9.508 -1.166 -5.760 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.693 0.849 -6.006 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -7.302 -0.796 -6.466 1.00 62.15 H new ATOM 81 N LEU A 7 -11.198 1.074 -9.619 1.00 22.22 N ATOM 82 CA LEU A 7 -12.093 2.156 -10.012 1.00 75.40 C ATOM 83 C LEU A 7 -12.375 3.084 -8.834 1.00 30.53 C ATOM 84 O LEU A 7 -12.592 2.629 -7.710 1.00 55.12 O ATOM 85 CB LEU A 7 -13.406 1.588 -10.554 1.00 3.31 C ATOM 86 CG LEU A 7 -14.239 2.533 -11.420 1.00 43.32 C ATOM 87 CD1 LEU A 7 -13.472 2.924 -12.674 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.568 1.890 -11.786 1.00 1.31 C ATOM 0 H LEU A 7 -11.605 0.142 -9.696 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.603 2.733 -10.796 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -13.179 0.697 -11.139 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -14.016 1.268 -9.709 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.441 3.437 -10.845 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -14.081 3.597 -13.278 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -12.546 3.426 -12.393 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.238 2.029 -13.251 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.147 2.577 -12.402 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.386 0.970 -12.341 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -16.124 1.661 -10.877 1.00 1.31 H new ATOM 100 N LEU A 8 -12.373 4.386 -9.100 1.00 51.05 N ATOM 101 CA LEU A 8 -12.631 5.378 -8.062 1.00 40.14 C ATOM 102 C LEU A 8 -11.507 5.391 -7.029 1.00 4.43 C ATOM 103 O LEU A 8 -11.746 5.221 -5.833 1.00 30.13 O ATOM 104 CB LEU A 8 -13.967 5.090 -7.375 1.00 72.31 C ATOM 105 CG LEU A 8 -15.119 4.680 -8.292 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.293 4.164 -7.476 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.547 5.850 -9.165 1.00 63.03 C ATOM 0 H LEU A 8 -12.196 4.779 -10.025 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.676 6.359 -8.535 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.813 4.298 -6.643 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.268 5.980 -6.823 1.00 72.31 H new ATOM 0 HG LEU A 8 -14.773 3.875 -8.941 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.104 3.877 -8.146 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -15.979 3.297 -6.894 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.640 4.947 -6.802 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.368 5.540 -9.812 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.875 6.675 -8.533 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.705 6.174 -9.777 1.00 63.03 H new ATOM 119 N HIS A 9 -10.281 5.598 -7.499 1.00 61.34 N ATOM 120 CA HIS A 9 -9.120 5.638 -6.617 1.00 23.40 C ATOM 121 C HIS A 9 -8.094 6.650 -7.115 1.00 11.43 C ATOM 122 O HIS A 9 -8.191 7.148 -8.237 1.00 10.21 O ATOM 123 CB HIS A 9 -8.482 4.252 -6.518 1.00 2.14 C ATOM 124 CG HIS A 9 -9.004 3.432 -5.378 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.219 2.873 -5.174 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -8.243 3.107 -4.275 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -10.171 2.225 -3.964 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.967 2.381 -3.442 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.066 5.741 -8.486 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.456 5.947 -5.627 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.654 3.714 -7.450 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.403 4.365 -6.410 1.00 2.14 H new ATOM 0 HD2 HIS A 9 -7.216 3.400 -4.117 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.985 1.677 -3.513 1.00 33.32 H new ATOM 0 HE2 HIS A 9 -8.651 2.005 -2.548 1.00 43.32 H new ATOM 136 N ASP A 10 -7.109 6.949 -6.275 1.00 21.22 N ATOM 137 CA ASP A 10 -6.063 7.901 -6.630 1.00 11.11 C ATOM 138 C ASP A 10 -5.011 7.247 -7.520 1.00 23.51 C ATOM 139 O ASP A 10 -4.382 6.262 -7.133 1.00 40.04 O ATOM 140 CB ASP A 10 -5.405 8.462 -5.368 1.00 43.23 C ATOM 141 CG ASP A 10 -4.837 7.374 -4.479 1.00 63.15 C ATOM 142 OD1 ASP A 10 -5.629 6.700 -3.787 1.00 1.34 O ATOM 143 OD2 ASP A 10 -3.600 7.197 -4.473 1.00 64.55 O1- ATOM 0 H ASP A 10 -7.013 6.546 -5.343 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.523 8.719 -7.185 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -4.607 9.148 -5.652 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -6.138 9.041 -4.806 1.00 43.23 H new ATOM 148 N CYS A 11 -4.825 7.799 -8.714 1.00 14.53 N ATOM 149 CA CYS A 11 -3.852 7.269 -9.660 1.00 71.42 C ATOM 150 C CYS A 11 -2.855 8.348 -10.077 1.00 22.31 C ATOM 151 O CYS A 11 -2.052 8.146 -10.987 1.00 13.31 O ATOM 152 CB CYS A 11 -4.561 6.709 -10.894 1.00 21.42 C ATOM 153 SG CYS A 11 -5.502 7.951 -11.838 1.00 44.44 S ATOM 0 H CYS A 11 -5.337 8.615 -9.049 1.00 14.53 H new ATOM 0 HA CYS A 11 -3.305 6.465 -9.168 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -3.819 6.254 -11.551 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -5.239 5.915 -10.581 1.00 21.42 H new ATOM 158 N SER A 12 -2.915 9.492 -9.402 1.00 11.31 N ATOM 159 CA SER A 12 -2.021 10.603 -9.705 1.00 72.32 C ATOM 160 C SER A 12 -0.561 10.182 -9.560 1.00 5.00 C ATOM 161 O SER A 12 0.321 10.718 -10.231 1.00 64.15 O ATOM 162 CB SER A 12 -2.316 11.787 -8.782 1.00 3.54 C ATOM 163 OG SER A 12 -1.455 12.878 -9.062 1.00 62.32 O ATOM 0 H SER A 12 -3.572 9.673 -8.643 1.00 11.31 H new ATOM 0 HA SER A 12 -2.193 10.904 -10.738 1.00 72.32 H new ATOM 0 HB2 SER A 12 -3.354 12.098 -8.904 1.00 3.54 H new ATOM 0 HB3 SER A 12 -2.195 11.481 -7.743 1.00 3.54 H new ATOM 0 HG SER A 12 -1.664 13.623 -8.460 1.00 62.32 H new ATOM 169 N HIS A 13 -0.315 9.219 -8.678 1.00 4.34 N ATOM 170 CA HIS A 13 1.037 8.724 -8.443 1.00 2.24 C ATOM 171 C HIS A 13 1.452 7.741 -9.534 1.00 12.33 C ATOM 172 O HIS A 13 2.640 7.497 -9.744 1.00 1.15 O ATOM 173 CB HIS A 13 1.126 8.051 -7.074 1.00 32.34 C ATOM 174 CG HIS A 13 1.478 8.994 -5.965 1.00 52.22 C ATOM 175 ND1 HIS A 13 2.649 9.722 -5.939 1.00 71.50 N ATOM 176 CD2 HIS A 13 0.804 9.328 -4.839 1.00 15.22 C ATOM 177 CE1 HIS A 13 2.680 10.463 -4.845 1.00 13.24 C ATOM 178 NE2 HIS A 13 1.573 10.242 -4.160 1.00 13.43 N ATOM 0 H HIS A 13 -1.034 8.766 -8.114 1.00 4.34 H new ATOM 0 HA HIS A 13 1.718 9.575 -8.466 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.170 7.578 -6.848 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.872 7.258 -7.116 1.00 32.34 H new ATOM 0 HD2 HIS A 13 -0.159 8.947 -4.532 1.00 15.22 H new ATOM 0 HE1 HIS A 13 3.476 11.135 -4.560 1.00 13.24 H new ATOM 0 HE2 HIS A 13 1.329 10.679 -3.271 1.00 13.43 H new ATOM 186 N ASP A 14 0.466 7.180 -10.224 1.00 31.12 N ATOM 187 CA ASP A 14 0.728 6.224 -11.294 1.00 53.21 C ATOM 188 C ASP A 14 -0.496 6.058 -12.188 1.00 3.22 C ATOM 189 O ASP A 14 -1.536 5.564 -11.749 1.00 63.53 O ATOM 190 CB ASP A 14 1.135 4.871 -10.709 1.00 55.50 C ATOM 191 CG ASP A 14 2.619 4.791 -10.410 1.00 14.23 C ATOM 192 OD1 ASP A 14 3.402 4.554 -11.354 1.00 73.35 O ATOM 193 OD2 ASP A 14 2.998 4.966 -9.233 1.00 75.23 O1- ATOM 0 H ASP A 14 -0.523 7.370 -10.062 1.00 31.12 H new ATOM 0 HA ASP A 14 1.547 6.611 -11.900 1.00 53.21 H new ATOM 0 HB2 ASP A 14 0.573 4.691 -9.793 1.00 55.50 H new ATOM 0 HB3 ASP A 14 0.865 4.080 -11.409 1.00 55.50 H new ATOM 198 N ARG A 15 -0.367 6.475 -13.444 1.00 64.03 N ATOM 199 CA ARG A 15 -1.465 6.374 -14.399 1.00 4.32 C ATOM 200 C ARG A 15 -1.491 4.997 -15.053 1.00 4.41 C ATOM 201 O ARG A 15 -2.398 4.682 -15.826 1.00 43.02 O ATOM 202 CB ARG A 15 -1.336 7.458 -15.470 1.00 74.20 C ATOM 203 CG ARG A 15 -1.261 8.868 -14.906 1.00 72.23 C ATOM 204 CD ARG A 15 -0.378 9.763 -15.761 1.00 3.00 C ATOM 205 NE ARG A 15 0.997 9.276 -15.825 1.00 2.51 N ATOM 206 CZ ARG A 15 1.884 9.696 -16.721 1.00 10.11 C ATOM 207 NH1 ARG A 15 1.541 10.605 -17.623 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 3.117 9.205 -16.715 1.00 12.33 N ATOM 0 H ARG A 15 0.486 6.886 -13.824 1.00 64.03 H new ATOM 0 HA ARG A 15 -2.400 6.517 -13.858 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -0.442 7.265 -16.064 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -2.188 7.391 -16.146 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -2.264 9.292 -14.848 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -0.870 8.834 -13.889 1.00 72.23 H new ATOM 0 HD2 ARG A 15 -0.789 9.821 -16.769 1.00 3.00 H new ATOM 0 HD3 ARG A 15 -0.386 10.774 -15.355 1.00 3.00 H new ATOM 0 HE ARG A 15 1.293 8.575 -15.145 1.00 2.51 H new ATOM 0 HH11 ARG A 15 0.594 10.984 -17.631 1.00 41.30 H new ATOM 0 HH12 ARG A 15 2.224 10.925 -18.309 1.00 41.30 H new ATOM 0 HH21 ARG A 15 3.384 8.505 -16.023 1.00 12.33 H new ATOM 0 HH22 ARG A 15 3.798 9.527 -17.403 1.00 12.33 H new ATOM 222 N HIS A 16 -0.491 4.179 -14.739 1.00 60.52 N ATOM 223 CA HIS A 16 -0.400 2.834 -15.298 1.00 71.22 C ATOM 224 C HIS A 16 -0.402 1.785 -14.190 1.00 51.21 C ATOM 225 O HIS A 16 -0.013 0.638 -14.408 1.00 53.24 O ATOM 226 CB HIS A 16 0.865 2.696 -16.145 1.00 2.14 C ATOM 227 CG HIS A 16 0.678 3.109 -17.572 1.00 60.33 C ATOM 228 ND1 HIS A 16 1.327 2.498 -18.624 1.00 63.05 N ATOM 229 CD2 HIS A 16 -0.092 4.079 -18.119 1.00 10.22 C ATOM 230 CE1 HIS A 16 0.966 3.075 -19.757 1.00 13.22 C ATOM 231 NE2 HIS A 16 0.104 4.037 -19.478 1.00 11.21 N ATOM 0 H HIS A 16 0.267 4.423 -14.101 1.00 60.52 H new ATOM 0 HA HIS A 16 -1.272 2.670 -15.931 1.00 71.22 H new ATOM 0 HB2 HIS A 16 1.657 3.299 -15.701 1.00 2.14 H new ATOM 0 HB3 HIS A 16 1.200 1.659 -16.116 1.00 2.14 H new ATOM 0 HD2 HIS A 16 -0.740 4.759 -17.586 1.00 10.22 H new ATOM 0 HE1 HIS A 16 1.316 2.806 -20.743 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -0.343 4.649 -20.161 1.00 11.21 H new ATOM 239 N SER A 17 -0.840 2.187 -13.001 1.00 52.33 N ATOM 240 CA SER A 17 -0.889 1.283 -11.859 1.00 12.24 C ATOM 241 C SER A 17 -2.304 0.758 -11.639 1.00 10.50 C ATOM 242 O SER A 17 -2.505 -0.273 -10.997 1.00 72.04 O ATOM 243 CB SER A 17 -0.396 1.995 -10.597 1.00 1.43 C ATOM 244 OG SER A 17 1.017 1.940 -10.499 1.00 40.44 O ATOM 0 H SER A 17 -1.166 3.133 -12.804 1.00 52.33 H new ATOM 0 HA SER A 17 -0.236 0.436 -12.070 1.00 12.24 H new ATOM 0 HB2 SER A 17 -0.722 3.035 -10.611 1.00 1.43 H new ATOM 0 HB3 SER A 17 -0.843 1.533 -9.717 1.00 1.43 H new ATOM 0 HG SER A 17 1.296 2.259 -9.615 1.00 40.44 H new ATOM 250 N CYS A 18 -3.284 1.476 -12.180 1.00 11.54 N ATOM 251 CA CYS A 18 -4.682 1.085 -12.044 1.00 21.42 C ATOM 252 C CYS A 18 -4.883 -0.369 -12.462 1.00 75.02 C ATOM 253 O CYS A 18 -4.269 -0.842 -13.419 1.00 62.43 O ATOM 254 CB CYS A 18 -5.573 1.997 -12.890 1.00 4.54 C ATOM 255 SG CYS A 18 -6.173 3.475 -12.008 1.00 3.52 S ATOM 0 H CYS A 18 -3.135 2.331 -12.716 1.00 11.54 H new ATOM 0 HA CYS A 18 -4.961 1.186 -10.995 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.017 2.314 -13.772 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.431 1.424 -13.243 1.00 4.54 H new ATOM 260 N CYS A 19 -5.749 -1.072 -11.739 1.00 14.01 N ATOM 261 CA CYS A 19 -6.032 -2.472 -12.034 1.00 14.12 C ATOM 262 C CYS A 19 -6.824 -2.606 -13.331 1.00 4.11 C ATOM 263 O CYS A 19 -7.200 -1.608 -13.946 1.00 63.21 O ATOM 264 CB CYS A 19 -6.809 -3.110 -10.880 1.00 64.14 C ATOM 265 SG CYS A 19 -5.755 -3.898 -9.620 1.00 44.12 S ATOM 0 H CYS A 19 -6.267 -0.695 -10.945 1.00 14.01 H new ATOM 0 HA CYS A 19 -5.081 -2.992 -12.155 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -7.420 -2.345 -10.401 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -7.493 -3.856 -11.285 1.00 64.14 H new ATOM 270 N ARG A 20 -7.074 -3.845 -13.739 1.00 63.15 N ATOM 271 CA ARG A 20 -7.821 -4.110 -14.964 1.00 50.20 C ATOM 272 C ARG A 20 -9.321 -3.966 -14.727 1.00 71.41 C ATOM 273 O ARG A 20 -9.761 -3.702 -13.609 1.00 52.45 O ATOM 274 CB ARG A 20 -7.508 -5.515 -15.483 1.00 51.04 C ATOM 275 CG ARG A 20 -7.234 -5.564 -16.977 1.00 31.45 C ATOM 276 CD ARG A 20 -7.127 -6.996 -17.477 1.00 23.13 C ATOM 277 NE ARG A 20 -8.436 -7.571 -17.774 1.00 3.25 N ATOM 278 CZ ARG A 20 -8.615 -8.826 -18.172 1.00 61.34 C ATOM 279 NH1 ARG A 20 -7.573 -9.633 -18.317 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -9.838 -9.276 -18.423 1.00 71.55 N ATOM 0 H ARG A 20 -6.771 -4.682 -13.240 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.517 -3.378 -15.712 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -6.641 -5.906 -14.950 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -8.346 -6.173 -15.254 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -8.033 -5.050 -17.512 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -6.309 -5.031 -17.196 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -6.508 -7.022 -18.374 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -6.625 -7.606 -16.726 1.00 23.13 H new ATOM 0 HE ARG A 20 -9.258 -6.976 -17.670 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -6.632 -9.291 -18.123 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -7.712 -10.596 -18.623 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -10.642 -8.658 -18.310 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -9.974 -10.240 -18.728 1.00 71.55 H new ATOM 294 N GLY A 21 -10.103 -4.142 -15.788 1.00 41.01 N ATOM 295 CA GLY A 21 -11.545 -4.026 -15.676 1.00 33.54 C ATOM 296 C GLY A 21 -12.260 -5.305 -16.060 1.00 54.45 C ATOM 297 O GLY A 21 -11.623 -6.322 -16.338 1.00 2.41 O ATOM 0 H GLY A 21 -9.763 -4.363 -16.724 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -11.807 -3.760 -14.652 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.892 -3.214 -16.315 1.00 33.54 H new ATOM 301 N ASP A 22 -13.588 -5.257 -16.075 1.00 31.42 N ATOM 302 CA ASP A 22 -14.392 -6.422 -16.428 1.00 23.42 C ATOM 303 C ASP A 22 -14.283 -6.726 -17.919 1.00 70.11 C ATOM 304 O ASP A 22 -14.310 -7.885 -18.329 1.00 13.32 O ATOM 305 CB ASP A 22 -15.855 -6.194 -16.047 1.00 13.43 C ATOM 306 CG ASP A 22 -16.708 -7.428 -16.261 1.00 20.31 C ATOM 307 OD1 ASP A 22 -17.223 -7.605 -17.386 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -16.864 -8.216 -15.305 1.00 24.30 O ATOM 0 H ASP A 22 -14.130 -4.424 -15.847 1.00 31.42 H new ATOM 0 HA ASP A 22 -14.010 -7.278 -15.872 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -15.912 -5.893 -15.001 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -16.257 -5.371 -16.638 1.00 13.43 H new ATOM 313 N MET A 23 -14.162 -5.676 -18.724 1.00 4.40 N ATOM 314 CA MET A 23 -14.049 -5.830 -20.169 1.00 32.14 C ATOM 315 C MET A 23 -12.731 -5.256 -20.677 1.00 54.14 C ATOM 316 O MET A 23 -12.100 -5.820 -21.571 1.00 73.11 O ATOM 317 CB MET A 23 -15.222 -5.141 -20.871 1.00 54.31 C ATOM 318 CG MET A 23 -16.581 -5.675 -20.448 1.00 64.25 C ATOM 319 SD MET A 23 -17.347 -6.707 -21.713 1.00 32.43 S ATOM 320 CE MET A 23 -18.465 -7.689 -20.718 1.00 53.13 C ATOM 0 H MET A 23 -14.140 -4.709 -18.400 1.00 4.40 H new ATOM 0 HA MET A 23 -14.073 -6.896 -20.397 1.00 32.14 H new ATOM 0 HB2 MET A 23 -15.181 -4.071 -20.665 1.00 54.31 H new ATOM 0 HB3 MET A 23 -15.112 -5.263 -21.949 1.00 54.31 H new ATOM 0 HG2 MET A 23 -16.470 -6.254 -19.531 1.00 64.25 H new ATOM 0 HG3 MET A 23 -17.241 -4.838 -20.219 1.00 64.25 H new ATOM 0 HE1 MET A 23 -19.013 -8.379 -21.360 1.00 53.13 H new ATOM 0 HE2 MET A 23 -17.895 -8.254 -19.981 1.00 53.13 H new ATOM 0 HE3 MET A 23 -19.169 -7.033 -20.206 1.00 53.13 H new ATOM 330 N PHE A 24 -12.319 -4.131 -20.101 1.00 73.42 N ATOM 331 CA PHE A 24 -11.075 -3.481 -20.496 1.00 60.33 C ATOM 332 C PHE A 24 -10.403 -2.819 -19.297 1.00 14.43 C ATOM 333 O PHE A 24 -11.069 -2.388 -18.356 1.00 5.13 O ATOM 334 CB PHE A 24 -11.344 -2.438 -21.583 1.00 63.35 C ATOM 335 CG PHE A 24 -12.230 -2.939 -22.688 1.00 55.20 C ATOM 336 CD1 PHE A 24 -13.609 -2.881 -22.568 1.00 62.11 C ATOM 337 CD2 PHE A 24 -11.684 -3.468 -23.846 1.00 75.10 C ATOM 338 CE1 PHE A 24 -14.428 -3.341 -23.582 1.00 2.04 C ATOM 339 CE2 PHE A 24 -12.497 -3.929 -24.865 1.00 74.42 C ATOM 340 CZ PHE A 24 -13.870 -3.866 -24.732 1.00 20.41 C ATOM 0 H PHE A 24 -12.829 -3.651 -19.359 1.00 73.42 H new ATOM 0 HA PHE A 24 -10.404 -4.244 -20.891 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -11.805 -1.561 -21.128 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -10.394 -2.115 -22.008 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -14.050 -2.471 -21.671 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -10.611 -3.521 -23.954 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -15.502 -3.290 -23.476 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -12.059 -4.338 -25.764 1.00 74.42 H new ATOM 0 HZ PHE A 24 -14.507 -4.227 -25.526 1.00 20.41 H new ATOM 350 N LYS A 25 -9.077 -2.742 -19.338 1.00 74.21 N ATOM 351 CA LYS A 25 -8.312 -2.133 -18.256 1.00 65.24 C ATOM 352 C LYS A 25 -8.835 -0.736 -17.940 1.00 1.04 C ATOM 353 O LYS A 25 -9.430 -0.077 -18.793 1.00 73.41 O ATOM 354 CB LYS A 25 -6.830 -2.063 -18.630 1.00 31.12 C ATOM 355 CG LYS A 25 -5.901 -2.025 -17.428 1.00 52.44 C ATOM 356 CD LYS A 25 -4.795 -0.998 -17.610 1.00 73.13 C ATOM 357 CE LYS A 25 -3.434 -1.575 -17.256 1.00 24.02 C ATOM 358 NZ LYS A 25 -2.386 -0.520 -17.182 1.00 44.14 N1+ ATOM 0 H LYS A 25 -8.510 -3.094 -20.109 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.427 -2.754 -17.367 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.578 -2.926 -19.246 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.659 -1.175 -19.239 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -6.474 -1.789 -16.531 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -5.462 -3.011 -17.275 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.786 -0.651 -18.643 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -4.997 -0.129 -16.983 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -3.497 -2.092 -16.299 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -3.150 -2.318 -18.001 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -1.473 -0.954 -16.938 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -2.308 -0.043 -18.103 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -2.644 0.175 -16.453 1.00 44.14 H new ATOM 372 N TYR A 26 -8.607 -0.288 -16.710 1.00 61.11 N ATOM 373 CA TYR A 26 -9.056 1.031 -16.281 1.00 1.42 C ATOM 374 C TYR A 26 -8.124 2.119 -16.804 1.00 20.54 C ATOM 375 O TYR A 26 -6.980 1.851 -17.171 1.00 22.54 O ATOM 376 CB TYR A 26 -9.128 1.096 -14.754 1.00 34.15 C ATOM 377 CG TYR A 26 -10.224 0.238 -14.163 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.489 0.200 -14.735 1.00 32.24 C ATOM 379 CD2 TYR A 26 -9.993 -0.536 -13.033 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.493 -0.582 -14.198 1.00 53.20 C ATOM 381 CE2 TYR A 26 -10.991 -1.322 -12.488 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.239 -1.341 -13.075 1.00 53.14 C ATOM 383 OH TYR A 26 -13.236 -2.123 -12.537 1.00 70.51 O ATOM 0 H TYR A 26 -8.114 -0.819 -15.993 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.051 1.201 -16.693 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.170 0.783 -14.340 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -9.284 2.131 -14.450 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -11.691 0.792 -15.615 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.016 -0.523 -12.572 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.471 -0.599 -14.655 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.795 -1.917 -11.608 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.893 -2.595 -11.750 1.00 70.51 H new ATOM 393 N VAL A 27 -8.623 3.352 -16.834 1.00 52.44 N ATOM 394 CA VAL A 27 -7.836 4.483 -17.310 1.00 21.04 C ATOM 395 C VAL A 27 -7.717 5.560 -16.238 1.00 24.33 C ATOM 396 O VAL A 27 -8.614 5.731 -15.412 1.00 74.24 O ATOM 397 CB VAL A 27 -8.455 5.103 -18.577 1.00 75.02 C ATOM 398 CG1 VAL A 27 -9.958 5.273 -18.410 1.00 50.45 C ATOM 399 CG2 VAL A 27 -7.792 6.435 -18.896 1.00 42.13 C ATOM 0 H VAL A 27 -9.568 3.592 -16.534 1.00 52.44 H new ATOM 0 HA VAL A 27 -6.844 4.100 -17.548 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.281 4.426 -19.414 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.377 5.712 -19.315 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.417 4.300 -18.233 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.158 5.928 -17.562 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.241 6.859 -19.794 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -7.933 7.121 -18.061 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -6.726 6.280 -19.062 1.00 42.13 H new ATOM 409 N CYS A 28 -6.602 6.283 -16.254 1.00 13.32 N ATOM 410 CA CYS A 28 -6.363 7.343 -15.284 1.00 0.02 C ATOM 411 C CYS A 28 -6.751 8.704 -15.857 1.00 40.22 C ATOM 412 O CYS A 28 -6.070 9.235 -16.734 1.00 61.11 O ATOM 413 CB CYS A 28 -4.893 7.356 -14.862 1.00 0.43 C ATOM 414 SG CYS A 28 -4.528 8.470 -13.467 1.00 72.13 S ATOM 0 H CYS A 28 -5.849 6.153 -16.930 1.00 13.32 H new ATOM 0 HA CYS A 28 -6.983 7.146 -14.410 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -4.595 6.343 -14.591 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -4.284 7.650 -15.717 1.00 0.43 H new ATOM 419 N ASP A 29 -7.847 9.261 -15.356 1.00 0.02 N ATOM 420 CA ASP A 29 -8.325 10.558 -15.816 1.00 72.44 C ATOM 421 C ASP A 29 -7.966 11.655 -14.818 1.00 32.45 C ATOM 422 O ASP A 29 -8.058 11.461 -13.606 1.00 75.21 O ATOM 423 CB ASP A 29 -9.839 10.523 -16.029 1.00 12.13 C ATOM 424 CG ASP A 29 -10.215 10.114 -17.440 1.00 23.12 C ATOM 425 OD1 ASP A 29 -9.664 10.701 -18.395 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -11.060 9.207 -17.590 1.00 13.24 O ATOM 0 H ASP A 29 -8.422 8.834 -14.630 1.00 0.02 H new ATOM 0 HA ASP A 29 -7.837 10.780 -16.765 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -10.287 9.826 -15.320 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -10.256 11.507 -15.816 1.00 12.13 H new ATOM 431 N CYS A 30 -7.554 12.808 -15.337 1.00 30.34 N ATOM 432 CA CYS A 30 -7.179 13.935 -14.492 1.00 24.44 C ATOM 433 C CYS A 30 -8.006 15.171 -14.835 1.00 71.32 C ATOM 434 O CYS A 30 -8.089 15.572 -15.996 1.00 53.31 O ATOM 435 CB CYS A 30 -5.688 14.246 -14.652 1.00 44.11 C ATOM 436 SG CYS A 30 -4.596 12.817 -14.357 1.00 33.41 S ATOM 0 H CYS A 30 -7.472 12.985 -16.338 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.378 13.662 -13.456 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -5.512 14.623 -15.660 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -5.418 15.045 -13.962 1.00 44.11 H new ATOM 441 N PHE A 31 -8.616 15.770 -13.817 1.00 35.24 N ATOM 442 CA PHE A 31 -9.437 16.959 -14.010 1.00 12.44 C ATOM 443 C PHE A 31 -9.325 17.898 -12.813 1.00 74.22 C ATOM 444 O PHE A 31 -9.112 17.457 -11.683 1.00 31.22 O ATOM 445 CB PHE A 31 -10.899 16.564 -14.229 1.00 53.31 C ATOM 446 CG PHE A 31 -11.155 15.926 -15.564 1.00 61.00 C ATOM 447 CD1 PHE A 31 -11.239 16.697 -16.712 1.00 1.34 C ATOM 448 CD2 PHE A 31 -11.311 14.553 -15.672 1.00 61.44 C ATOM 449 CE1 PHE A 31 -11.473 16.113 -17.942 1.00 32.13 C ATOM 450 CE2 PHE A 31 -11.545 13.963 -16.899 1.00 23.24 C ATOM 451 CZ PHE A 31 -11.628 14.743 -18.035 1.00 35.33 C ATOM 0 H PHE A 31 -8.557 15.451 -12.850 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.073 17.482 -14.894 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.202 15.874 -13.442 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.525 17.451 -14.134 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -11.120 17.768 -16.645 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -11.249 13.937 -14.787 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -11.535 16.726 -18.829 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -11.663 12.892 -16.970 1.00 23.24 H new ATOM 0 HZ PHE A 31 -11.814 14.283 -18.995 1.00 35.33 H new ATOM 461 N TYR A 32 -9.470 19.193 -13.068 1.00 54.30 N ATOM 462 CA TYR A 32 -9.382 20.195 -12.014 1.00 4.32 C ATOM 463 C TYR A 32 -10.722 20.353 -11.300 1.00 33.41 C ATOM 464 O TYR A 32 -11.788 20.106 -11.864 1.00 61.03 O ATOM 465 CB TYR A 32 -8.938 21.539 -12.593 1.00 64.20 C ATOM 466 CG TYR A 32 -7.671 21.455 -13.414 1.00 33.33 C ATOM 467 CD1 TYR A 32 -7.702 21.015 -14.731 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.444 21.816 -12.872 1.00 34.33 C ATOM 469 CE1 TYR A 32 -6.548 20.936 -15.486 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.284 21.742 -13.619 1.00 71.32 C ATOM 471 CZ TYR A 32 -5.341 21.302 -14.925 1.00 3.23 C ATOM 472 OH TYR A 32 -4.188 21.225 -15.672 1.00 41.40 O ATOM 0 H TYR A 32 -9.649 19.574 -13.997 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.641 19.858 -11.289 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -9.738 21.939 -13.215 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -8.786 22.245 -11.776 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -8.645 20.730 -15.173 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -6.396 22.160 -11.849 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -6.590 20.590 -16.508 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.338 22.027 -13.183 1.00 71.32 H new ATOM 0 HH TYR A 32 -3.427 21.520 -15.130 1.00 41.40 H new ATOM 482 N PRO A 33 -10.667 20.776 -10.028 1.00 12.43 N ATOM 483 CA PRO A 33 -11.865 20.979 -9.209 1.00 62.13 C ATOM 484 C PRO A 33 -12.690 22.174 -9.674 1.00 41.52 C ATOM 485 O PRO A 33 -12.736 23.204 -9.004 1.00 21.12 O ATOM 486 CB PRO A 33 -11.300 21.231 -7.809 1.00 52.53 C ATOM 487 CG PRO A 33 -9.930 21.764 -8.045 1.00 2.51 C ATOM 488 CD PRO A 33 -9.430 21.089 -9.292 1.00 60.44 C ATOM 0 HA PRO A 33 -12.544 20.128 -9.262 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.913 21.944 -7.257 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.272 20.313 -7.222 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -9.949 22.847 -8.169 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -9.278 21.551 -7.198 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.774 21.742 -9.867 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -8.861 20.189 -9.061 1.00 60.44 H new ATOM 496 N GLU A 34 -13.339 22.028 -10.825 1.00 62.33 N ATOM 497 CA GLU A 34 -14.162 23.098 -11.377 1.00 54.52 C ATOM 498 C GLU A 34 -13.387 24.412 -11.423 1.00 40.43 C ATOM 499 O GLU A 34 -13.969 25.491 -11.321 1.00 3.14 O ATOM 500 CB GLU A 34 -15.436 23.272 -10.549 1.00 1.04 C ATOM 501 CG GLU A 34 -16.678 23.522 -11.387 1.00 10.22 C ATOM 502 CD GLU A 34 -17.154 24.960 -11.311 1.00 3.51 C ATOM 503 OE1 GLU A 34 -16.617 25.802 -12.061 1.00 34.24 O ATOM 504 OE2 GLU A 34 -18.062 25.243 -10.502 1.00 41.44 O1- ATOM 0 H GLU A 34 -13.311 21.181 -11.392 1.00 62.33 H new ATOM 0 HA GLU A 34 -14.436 22.822 -12.395 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -15.590 22.379 -9.944 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -15.300 24.105 -9.859 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -16.468 23.267 -12.426 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -17.477 22.861 -11.052 1.00 10.22 H new ATOM 511 N GLY A 35 -12.070 24.310 -11.576 1.00 63.15 N ATOM 512 CA GLY A 35 -11.237 25.497 -11.632 1.00 63.23 C ATOM 513 C GLY A 35 -9.759 25.173 -11.533 1.00 34.44 C ATOM 514 O GLY A 35 -9.368 24.243 -10.830 1.00 12.21 O ATOM 0 H GLY A 35 -11.566 23.428 -11.662 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -11.428 26.027 -12.565 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -11.514 26.170 -10.820 1.00 63.23 H new ATOM 518 N GLU A 36 -8.937 25.942 -12.240 1.00 31.22 N ATOM 519 CA GLU A 36 -7.495 25.729 -12.230 1.00 34.52 C ATOM 520 C GLU A 36 -6.852 26.416 -11.029 1.00 11.51 C ATOM 521 O GLU A 36 -6.140 27.409 -11.176 1.00 41.32 O ATOM 522 CB GLU A 36 -6.871 26.252 -13.525 1.00 24.12 C ATOM 523 CG GLU A 36 -5.456 25.752 -13.766 1.00 41.44 C ATOM 524 CD GLU A 36 -4.535 26.834 -14.293 1.00 12.33 C ATOM 525 OE1 GLU A 36 -4.880 27.459 -15.318 1.00 12.22 O ATOM 526 OE2 GLU A 36 -3.470 27.057 -13.681 1.00 64.20 O1- ATOM 0 H GLU A 36 -9.245 26.718 -12.827 1.00 31.22 H new ATOM 0 HA GLU A 36 -7.312 24.657 -12.154 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -7.499 25.957 -14.366 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -6.863 27.342 -13.500 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -5.051 25.358 -12.834 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -5.483 24.926 -14.477 1.00 41.44 H new ATOM 533 N ASP A 37 -7.110 25.880 -9.841 1.00 14.25 N ATOM 534 CA ASP A 37 -6.556 26.440 -8.614 1.00 33.44 C ATOM 535 C ASP A 37 -5.046 26.232 -8.554 1.00 61.22 C ATOM 536 O ASP A 37 -4.271 27.177 -8.704 1.00 44.45 O ATOM 537 CB ASP A 37 -7.220 25.802 -7.393 1.00 73.21 C ATOM 538 CG ASP A 37 -8.049 26.794 -6.600 1.00 34.43 C ATOM 539 OD1 ASP A 37 -9.023 27.335 -7.163 1.00 22.00 O ATOM 540 OD2 ASP A 37 -7.725 27.028 -5.417 1.00 32.31 O1- ATOM 0 H ASP A 37 -7.699 25.059 -9.702 1.00 14.25 H new ATOM 0 HA ASP A 37 -6.757 27.511 -8.610 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -7.856 24.979 -7.718 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -6.453 25.376 -6.747 1.00 73.21 H new ATOM 545 N LYS A 38 -4.634 24.988 -8.331 1.00 22.12 N ATOM 546 CA LYS A 38 -3.216 24.654 -8.251 1.00 51.15 C ATOM 547 C LYS A 38 -2.865 23.537 -9.228 1.00 70.31 C ATOM 548 O LYS A 38 -1.890 23.634 -9.974 1.00 2.13 O ATOM 549 CB LYS A 38 -2.850 24.234 -6.826 1.00 64.50 C ATOM 550 CG LYS A 38 -3.740 23.138 -6.268 1.00 2.00 C ATOM 551 CD LYS A 38 -3.702 23.107 -4.748 1.00 1.03 C ATOM 552 CE LYS A 38 -5.060 23.439 -4.150 1.00 54.42 C ATOM 553 NZ LYS A 38 -4.943 24.360 -2.985 1.00 21.14 N1+ ATOM 0 H LYS A 38 -5.262 24.194 -8.202 1.00 22.12 H new ATOM 0 HA LYS A 38 -2.643 25.541 -8.520 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -1.815 23.893 -6.811 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -2.908 25.105 -6.173 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -4.765 23.294 -6.604 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -3.420 22.173 -6.661 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -3.386 22.120 -4.411 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -2.960 23.819 -4.387 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -5.691 23.896 -4.912 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -5.554 22.519 -3.837 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -5.890 24.562 -2.606 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -4.362 23.914 -2.247 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -4.495 25.248 -3.288 1.00 21.14 H new ATOM 567 N THR A 39 -3.666 22.476 -9.220 1.00 72.44 N ATOM 568 CA THR A 39 -3.440 21.341 -10.106 1.00 64.31 C ATOM 569 C THR A 39 -4.700 20.496 -10.250 1.00 44.10 C ATOM 570 O THR A 39 -5.660 20.665 -9.499 1.00 21.43 O ATOM 571 CB THR A 39 -2.293 20.449 -9.593 1.00 12.11 C ATOM 572 OG1 THR A 39 -1.345 21.239 -8.867 1.00 0.23 O ATOM 573 CG2 THR A 39 -1.596 19.746 -10.749 1.00 25.41 C ATOM 0 H THR A 39 -4.477 22.379 -8.609 1.00 72.44 H new ATOM 0 HA THR A 39 -3.167 21.749 -11.079 1.00 64.31 H new ATOM 0 HB THR A 39 -2.717 19.694 -8.932 1.00 12.11 H new ATOM 0 HG1 THR A 39 -0.620 20.664 -8.543 1.00 0.23 H new ATOM 0 HG21 THR A 39 -0.790 19.122 -10.363 1.00 25.41 H new ATOM 0 HG22 THR A 39 -2.314 19.123 -11.282 1.00 25.41 H new ATOM 0 HG23 THR A 39 -1.184 20.489 -11.432 1.00 25.41 H new ATOM 581 N GLU A 40 -4.689 19.586 -11.219 1.00 34.33 N ATOM 582 CA GLU A 40 -5.834 18.716 -11.461 1.00 53.02 C ATOM 583 C GLU A 40 -5.709 17.419 -10.666 1.00 1.15 C ATOM 584 O GLU A 40 -4.603 16.947 -10.397 1.00 21.40 O ATOM 585 CB GLU A 40 -5.958 18.401 -12.953 1.00 75.52 C ATOM 586 CG GLU A 40 -4.689 17.828 -13.562 1.00 31.14 C ATOM 587 CD GLU A 40 -4.874 17.406 -15.007 1.00 11.43 C ATOM 588 OE1 GLU A 40 -5.986 17.595 -15.543 1.00 75.02 O ATOM 589 OE2 GLU A 40 -3.906 16.887 -15.601 1.00 4.51 O1- ATOM 0 H GLU A 40 -3.901 19.432 -11.848 1.00 34.33 H new ATOM 0 HA GLU A 40 -6.731 19.240 -11.132 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -6.773 17.692 -13.100 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -6.228 19.312 -13.487 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -3.894 18.572 -13.504 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -4.365 16.969 -12.975 1.00 31.14 H new ATOM 596 N VAL A 41 -6.849 16.848 -10.292 1.00 25.11 N ATOM 597 CA VAL A 41 -6.868 15.607 -9.527 1.00 63.31 C ATOM 598 C VAL A 41 -7.043 14.400 -10.443 1.00 10.40 C ATOM 599 O VAL A 41 -7.970 14.350 -11.252 1.00 73.10 O ATOM 600 CB VAL A 41 -7.997 15.609 -8.480 1.00 34.23 C ATOM 601 CG1 VAL A 41 -7.901 14.381 -7.588 1.00 10.52 C ATOM 602 CG2 VAL A 41 -7.952 16.885 -7.653 1.00 51.50 C ATOM 0 H VAL A 41 -7.772 17.225 -10.506 1.00 25.11 H new ATOM 0 HA VAL A 41 -5.908 15.537 -9.015 1.00 63.31 H new ATOM 0 HB VAL A 41 -8.954 15.574 -9.001 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -8.707 14.400 -6.855 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -7.986 13.481 -8.197 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -6.941 14.380 -7.072 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -8.757 16.871 -6.918 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -6.993 16.952 -7.140 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -8.075 17.748 -8.308 1.00 51.50 H new ATOM 612 N CYS A 42 -6.145 13.429 -10.312 1.00 63.11 N ATOM 613 CA CYS A 42 -6.197 12.222 -11.128 1.00 33.11 C ATOM 614 C CYS A 42 -6.906 11.094 -10.383 1.00 24.30 C ATOM 615 O CYS A 42 -6.620 10.832 -9.215 1.00 41.24 O ATOM 616 CB CYS A 42 -4.786 11.782 -11.519 1.00 13.43 C ATOM 617 SG CYS A 42 -3.863 13.019 -12.487 1.00 71.02 S ATOM 0 H CYS A 42 -5.372 13.455 -9.647 1.00 63.11 H new ATOM 0 HA CYS A 42 -6.761 12.449 -12.033 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -4.225 11.552 -10.613 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -4.851 10.860 -12.096 1.00 13.43 H new ATOM 622 N SER A 43 -7.831 10.429 -11.068 1.00 33.21 N ATOM 623 CA SER A 43 -8.583 9.332 -10.472 1.00 3.32 C ATOM 624 C SER A 43 -8.777 8.198 -11.474 1.00 44.25 C ATOM 625 O SER A 43 -8.709 8.407 -12.686 1.00 64.35 O ATOM 626 CB SER A 43 -9.942 9.827 -9.974 1.00 31.44 C ATOM 627 OG SER A 43 -10.443 10.860 -10.804 1.00 73.10 O ATOM 0 H SER A 43 -8.077 10.631 -12.037 1.00 33.21 H new ATOM 0 HA SER A 43 -8.012 8.951 -9.625 1.00 3.32 H new ATOM 0 HB2 SER A 43 -10.649 8.998 -9.953 1.00 31.44 H new ATOM 0 HB3 SER A 43 -9.847 10.192 -8.951 1.00 31.44 H new ATOM 0 HG SER A 43 -11.313 11.158 -10.466 1.00 73.10 H new ATOM 633 N CYS A 44 -9.021 6.997 -10.960 1.00 21.04 N ATOM 634 CA CYS A 44 -9.226 5.829 -11.808 1.00 14.05 C ATOM 635 C CYS A 44 -10.651 5.795 -12.353 1.00 31.12 C ATOM 636 O CYS A 44 -11.616 5.770 -11.591 1.00 32.05 O ATOM 637 CB CYS A 44 -8.937 4.547 -11.024 1.00 42.14 C ATOM 638 SG CYS A 44 -8.284 3.185 -12.042 1.00 5.14 S ATOM 0 H CYS A 44 -9.082 6.807 -9.960 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.536 5.896 -12.649 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.221 4.771 -10.233 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -9.855 4.216 -10.539 1.00 42.14 H new ATOM 643 N GLN A 45 -10.772 5.796 -13.677 1.00 54.21 N ATOM 644 CA GLN A 45 -12.078 5.767 -14.324 1.00 24.24 C ATOM 645 C GLN A 45 -12.130 4.684 -15.397 1.00 14.13 C ATOM 646 O GLN A 45 -11.165 3.945 -15.592 1.00 43.35 O ATOM 647 CB GLN A 45 -12.396 7.129 -14.941 1.00 53.33 C ATOM 648 CG GLN A 45 -12.621 8.225 -13.912 1.00 50.23 C ATOM 649 CD GLN A 45 -14.076 8.638 -13.807 1.00 72.23 C ATOM 650 OE1 GLN A 45 -14.728 8.918 -14.813 1.00 70.31 O ATOM 651 NE2 GLN A 45 -14.594 8.676 -12.585 1.00 44.21 N ATOM 0 H GLN A 45 -9.982 5.817 -14.322 1.00 54.21 H new ATOM 0 HA GLN A 45 -12.826 5.537 -13.565 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -11.577 7.421 -15.598 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.286 7.038 -15.563 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -12.274 7.880 -12.938 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.019 9.094 -14.175 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -14.017 8.436 -11.779 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -15.569 8.945 -12.452 1.00 44.21 H new ATOM 660 N GLN A 46 -13.261 4.597 -16.090 1.00 12.14 N ATOM 661 CA GLN A 46 -13.436 3.605 -17.143 1.00 41.42 C ATOM 662 C GLN A 46 -13.083 4.188 -18.506 1.00 5.14 C ATOM 663 O GLN A 46 -13.149 5.398 -18.727 1.00 24.54 O ATOM 664 CB GLN A 46 -14.878 3.090 -17.153 1.00 11.10 C ATOM 665 CG GLN A 46 -15.491 2.971 -15.767 1.00 25.01 C ATOM 666 CD GLN A 46 -16.313 4.186 -15.385 1.00 42.04 C ATOM 667 OE1 GLN A 46 -16.444 4.427 -14.086 1.00 14.30 O flip ATOM 668 NE2 GLN A 46 -16.824 4.900 -16.249 1.00 63.22 N flip ATOM 0 H GLN A 46 -14.069 5.201 -15.941 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.761 2.774 -16.939 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.490 3.761 -17.756 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -14.903 2.114 -17.637 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -16.122 2.083 -15.728 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -14.697 2.829 -15.034 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -16.697 4.676 -17.236 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -17.374 5.715 -15.977 1.00 63.22 H new ATOM 677 N PRO A 47 -12.699 3.311 -19.445 1.00 3.11 N ATOM 678 CA PRO A 47 -12.327 3.717 -20.803 1.00 71.54 C ATOM 679 C PRO A 47 -13.526 4.205 -21.611 1.00 24.42 C ATOM 680 O PRO A 47 -14.667 4.123 -21.158 1.00 63.14 O ATOM 681 CB PRO A 47 -11.757 2.434 -21.414 1.00 51.52 C ATOM 682 CG PRO A 47 -12.403 1.331 -20.648 1.00 4.44 C ATOM 683 CD PRO A 47 -12.597 1.855 -19.253 1.00 73.10 C ATOM 0 HA PRO A 47 -11.626 4.552 -20.801 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -11.987 2.365 -22.477 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -10.672 2.399 -21.320 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -13.356 1.051 -21.096 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.777 0.438 -20.646 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.496 1.447 -18.792 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.760 1.593 -18.606 1.00 73.10 H new ATOM 691 N LYS A 48 -13.259 4.710 -22.810 1.00 12.23 N ATOM 692 CA LYS A 48 -14.315 5.209 -23.683 1.00 53.34 C ATOM 693 C LYS A 48 -15.337 4.116 -23.982 1.00 4.31 C ATOM 694 O LYS A 48 -16.482 4.403 -24.329 1.00 21.32 O ATOM 695 CB LYS A 48 -13.718 5.735 -24.991 1.00 22.12 C ATOM 696 CG LYS A 48 -14.189 7.132 -25.356 1.00 65.34 C ATOM 697 CD LYS A 48 -13.104 8.167 -25.114 1.00 73.41 C ATOM 698 CE LYS A 48 -13.579 9.568 -25.474 1.00 25.03 C ATOM 699 NZ LYS A 48 -13.012 10.030 -26.771 1.00 31.44 N1+ ATOM 0 H LYS A 48 -12.319 4.785 -23.200 1.00 12.23 H new ATOM 0 HA LYS A 48 -14.822 6.025 -23.168 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -12.631 5.737 -24.910 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -13.976 5.051 -25.799 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -14.487 7.154 -26.404 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -15.072 7.385 -24.768 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -12.803 8.142 -24.067 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -12.223 7.917 -25.705 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -14.668 9.579 -25.529 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -13.292 10.263 -24.684 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -13.359 10.988 -26.980 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -11.974 10.044 -26.711 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -13.306 9.382 -27.529 1.00 31.44 H new ATOM 713 N SER A 49 -14.913 2.864 -23.841 1.00 23.35 N ATOM 714 CA SER A 49 -15.791 1.728 -24.098 1.00 62.00 C ATOM 715 C SER A 49 -16.791 1.546 -22.959 1.00 55.31 C ATOM 716 O SER A 49 -18.003 1.537 -23.177 1.00 25.21 O ATOM 717 CB SER A 49 -14.969 0.451 -24.278 1.00 71.41 C ATOM 718 OG SER A 49 -14.890 0.084 -25.644 1.00 11.51 O ATOM 0 H SER A 49 -13.969 2.611 -23.551 1.00 23.35 H new ATOM 0 HA SER A 49 -16.344 1.928 -25.016 1.00 62.00 H new ATOM 0 HB2 SER A 49 -13.965 0.602 -23.880 1.00 71.41 H new ATOM 0 HB3 SER A 49 -15.420 -0.360 -23.706 1.00 71.41 H new ATOM 0 HG SER A 49 -14.358 -0.734 -25.733 1.00 11.51 H new ATOM 724 N HIS A 50 -16.274 1.400 -21.743 1.00 54.05 N ATOM 725 CA HIS A 50 -17.120 1.219 -20.569 1.00 65.15 C ATOM 726 C HIS A 50 -17.891 2.497 -20.253 1.00 50.32 C ATOM 727 O HIS A 50 -18.999 2.449 -19.716 1.00 30.13 O ATOM 728 CB HIS A 50 -16.274 0.808 -19.363 1.00 4.13 C ATOM 729 CG HIS A 50 -16.476 -0.617 -18.948 1.00 24.14 C ATOM 730 ND1 HIS A 50 -16.711 -0.995 -17.644 1.00 34.43 N ATOM 731 CD2 HIS A 50 -16.480 -1.759 -19.675 1.00 71.31 C ATOM 732 CE1 HIS A 50 -16.848 -2.308 -17.585 1.00 43.52 C ATOM 733 NE2 HIS A 50 -16.713 -2.795 -18.804 1.00 15.13 N ATOM 0 H HIS A 50 -15.273 1.404 -21.545 1.00 54.05 H new ATOM 0 HA HIS A 50 -17.837 0.427 -20.787 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -15.221 0.964 -19.598 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -16.513 1.460 -18.523 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -16.770 -0.360 -16.848 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -16.328 -1.840 -20.741 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -17.038 -2.884 -16.692 1.00 43.52 H new ATOM 741 N LYS A 51 -17.298 3.638 -20.587 1.00 44.12 N ATOM 742 CA LYS A 51 -17.928 4.930 -20.339 1.00 2.21 C ATOM 743 C LYS A 51 -19.102 5.152 -21.287 1.00 62.25 C ATOM 744 O LYS A 51 -20.223 5.415 -20.850 1.00 4.31 O ATOM 745 CB LYS A 51 -16.907 6.057 -20.500 1.00 12.33 C ATOM 746 CG LYS A 51 -17.535 7.409 -20.797 1.00 45.42 C ATOM 747 CD LYS A 51 -17.479 7.736 -22.280 1.00 53.44 C ATOM 748 CE LYS A 51 -16.879 9.111 -22.525 1.00 5.03 C ATOM 749 NZ LYS A 51 -15.471 9.195 -22.047 1.00 60.40 N1+ ATOM 0 H LYS A 51 -16.381 3.695 -21.031 1.00 44.12 H new ATOM 0 HA LYS A 51 -18.304 4.934 -19.316 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -16.315 6.133 -19.588 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -16.219 5.800 -21.306 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -18.572 7.411 -20.462 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.016 8.184 -20.233 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -16.886 6.982 -22.798 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -18.484 7.696 -22.701 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -16.915 9.338 -23.590 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -17.480 9.865 -22.018 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -14.964 9.924 -22.588 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -15.461 9.443 -21.037 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -15.003 8.276 -22.182 1.00 60.40 H new ATOM 763 N ILE A 52 -18.837 5.047 -22.585 1.00 51.42 N ATOM 764 CA ILE A 52 -19.872 5.235 -23.593 1.00 21.10 C ATOM 765 C ILE A 52 -20.975 4.190 -23.450 1.00 22.31 C ATOM 766 O ILE A 52 -22.161 4.512 -23.524 1.00 23.35 O ATOM 767 CB ILE A 52 -19.291 5.160 -25.017 1.00 1.14 C ATOM 768 CG1 ILE A 52 -18.375 6.356 -25.281 1.00 34.40 C ATOM 769 CG2 ILE A 52 -20.413 5.108 -26.045 1.00 63.31 C ATOM 770 CD1 ILE A 52 -17.688 6.305 -26.628 1.00 44.33 C ATOM 0 H ILE A 52 -17.914 4.833 -22.963 1.00 51.42 H new ATOM 0 HA ILE A 52 -20.292 6.228 -23.433 1.00 21.10 H new ATOM 0 HB ILE A 52 -18.701 4.248 -25.105 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -18.960 7.273 -25.215 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -17.618 6.404 -24.498 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -19.987 5.055 -27.047 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.030 4.227 -25.866 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -21.027 6.004 -25.959 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -17.055 7.184 -26.747 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -17.075 5.406 -26.690 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -18.438 6.288 -27.419 1.00 44.33 H new ATOM 782 N ALA A 53 -20.575 2.940 -23.243 1.00 71.32 N ATOM 783 CA ALA A 53 -21.529 1.849 -23.086 1.00 32.22 C ATOM 784 C ALA A 53 -22.421 2.071 -21.869 1.00 14.34 C ATOM 785 O ALA A 53 -23.646 2.025 -21.970 1.00 21.31 O ATOM 786 CB ALA A 53 -20.797 0.521 -22.971 1.00 63.40 C ATOM 0 H ALA A 53 -19.597 2.658 -23.180 1.00 71.32 H new ATOM 0 HA ALA A 53 -22.165 1.825 -23.971 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -21.522 -0.285 -22.854 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -20.208 0.351 -23.872 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -20.136 0.543 -22.104 1.00 63.40 H new ATOM 792 N GLU A 54 -21.798 2.312 -20.720 1.00 2.43 N ATOM 793 CA GLU A 54 -22.536 2.539 -19.483 1.00 2.15 C ATOM 794 C GLU A 54 -23.492 3.720 -19.630 1.00 14.44 C ATOM 795 O GLU A 54 -24.622 3.683 -19.145 1.00 22.50 O ATOM 796 CB GLU A 54 -21.570 2.791 -18.324 1.00 25.22 C ATOM 797 CG GLU A 54 -20.938 1.524 -17.772 1.00 55.23 C ATOM 798 CD GLU A 54 -21.856 0.783 -16.819 1.00 71.55 C ATOM 799 OE1 GLU A 54 -22.191 1.351 -15.758 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -22.238 -0.364 -17.133 1.00 60.22 O ATOM 0 H GLU A 54 -20.784 2.355 -20.620 1.00 2.43 H new ATOM 0 HA GLU A 54 -23.121 1.644 -19.269 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.781 3.464 -18.659 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.104 3.300 -17.521 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -20.670 0.866 -18.599 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -20.013 1.779 -17.255 1.00 55.23 H new ATOM 807 N LYS A 55 -23.028 4.768 -20.302 1.00 42.04 N ATOM 808 CA LYS A 55 -23.839 5.961 -20.514 1.00 62.21 C ATOM 809 C LYS A 55 -25.104 5.627 -21.297 1.00 74.32 C ATOM 810 O LYS A 55 -26.216 5.891 -20.839 1.00 61.41 O ATOM 811 CB LYS A 55 -23.031 7.026 -21.260 1.00 42.01 C ATOM 812 CG LYS A 55 -22.040 7.765 -20.379 1.00 50.53 C ATOM 813 CD LYS A 55 -22.744 8.698 -19.407 1.00 25.35 C ATOM 814 CE LYS A 55 -23.047 10.044 -20.048 1.00 62.01 C ATOM 815 NZ LYS A 55 -22.581 11.178 -19.203 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.094 4.815 -20.709 1.00 42.04 H new ATOM 0 HA LYS A 55 -24.129 6.351 -19.538 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -22.492 6.553 -22.081 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -23.718 7.747 -21.704 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -21.439 7.045 -19.823 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -21.354 8.338 -21.003 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -23.672 8.238 -19.067 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -22.120 8.846 -18.526 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -22.566 10.097 -21.025 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -24.120 10.133 -20.216 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -22.806 12.077 -19.674 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -23.058 11.142 -18.280 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -21.553 11.108 -19.064 1.00 10.45 H new ATOM 829 N ILE A 56 -24.927 5.043 -22.478 1.00 15.20 N ATOM 830 CA ILE A 56 -26.055 4.670 -23.322 1.00 22.45 C ATOM 831 C ILE A 56 -27.033 3.775 -22.569 1.00 41.25 C ATOM 832 O ILE A 56 -28.219 4.088 -22.459 1.00 40.43 O ATOM 833 CB ILE A 56 -25.588 3.943 -24.597 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.712 4.867 -25.445 1.00 22.41 C ATOM 835 CG2 ILE A 56 -26.787 3.459 -25.400 1.00 1.53 C ATOM 836 CD1 ILE A 56 -25.451 6.067 -25.994 1.00 64.35 C ATOM 0 H ILE A 56 -24.013 4.818 -22.871 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.557 5.595 -23.605 1.00 22.45 H new ATOM 0 HB ILE A 56 -24.995 3.076 -24.306 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -23.873 5.213 -24.842 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -24.294 4.297 -26.275 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -26.441 2.947 -26.298 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -27.377 2.771 -24.794 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -27.403 4.312 -25.683 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -24.767 6.677 -26.585 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -26.274 5.730 -26.625 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -25.845 6.660 -25.169 1.00 64.35 H new ATOM 848 N ILE A 57 -26.528 2.660 -22.051 1.00 70.44 N ATOM 849 CA ILE A 57 -27.356 1.721 -21.306 1.00 11.21 C ATOM 850 C ILE A 57 -28.096 2.420 -20.171 1.00 70.25 C ATOM 851 O ILE A 57 -29.297 2.224 -19.985 1.00 24.44 O ATOM 852 CB ILE A 57 -26.517 0.569 -20.722 1.00 11.44 C ATOM 853 CG1 ILE A 57 -25.837 -0.216 -21.847 1.00 45.21 C ATOM 854 CG2 ILE A 57 -27.389 -0.349 -19.880 1.00 20.02 C ATOM 855 CD1 ILE A 57 -26.811 -0.933 -22.757 1.00 25.35 C ATOM 0 H ILE A 57 -25.549 2.385 -22.134 1.00 70.44 H new ATOM 0 HA ILE A 57 -28.079 1.312 -22.011 1.00 11.21 H new ATOM 0 HB ILE A 57 -25.744 0.991 -20.080 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -25.232 0.468 -22.442 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -25.156 -0.946 -21.410 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -26.781 -1.158 -19.475 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -27.830 0.219 -19.061 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -28.182 -0.767 -20.500 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -26.260 -1.468 -23.530 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -27.399 -1.642 -22.174 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -27.476 -0.206 -23.223 1.00 25.35 H new ATOM 867 N ASP A 58 -27.372 3.239 -19.416 1.00 20.21 N ATOM 868 CA ASP A 58 -27.960 3.972 -18.301 1.00 22.34 C ATOM 869 C ASP A 58 -29.141 4.816 -18.768 1.00 0.54 C ATOM 870 O ASP A 58 -30.241 4.718 -18.225 1.00 42.41 O ATOM 871 CB ASP A 58 -26.909 4.864 -17.639 1.00 72.11 C ATOM 872 CG ASP A 58 -26.160 4.151 -16.530 1.00 63.01 C ATOM 873 OD1 ASP A 58 -26.070 2.906 -16.579 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -25.663 4.838 -15.613 1.00 54.51 O ATOM 0 H ASP A 58 -26.377 3.412 -19.556 1.00 20.21 H new ATOM 0 HA ASP A 58 -28.321 3.247 -17.572 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.199 5.204 -18.393 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -27.394 5.752 -17.234 1.00 72.11 H new ATOM 879 N LYS A 59 -28.905 5.648 -19.777 1.00 63.32 N ATOM 880 CA LYS A 59 -29.948 6.511 -20.318 1.00 22.14 C ATOM 881 C LYS A 59 -31.059 5.685 -20.958 1.00 34.42 C ATOM 882 O LYS A 59 -32.194 6.145 -21.083 1.00 33.21 O ATOM 883 CB LYS A 59 -29.357 7.476 -21.348 1.00 24.53 C ATOM 884 CG LYS A 59 -30.128 8.778 -21.474 1.00 31.52 C ATOM 885 CD LYS A 59 -29.861 9.459 -22.807 1.00 24.14 C ATOM 886 CE LYS A 59 -28.591 10.295 -22.761 1.00 0.53 C ATOM 887 NZ LYS A 59 -28.755 11.591 -23.474 1.00 13.54 N1+ ATOM 0 H LYS A 59 -27.999 5.743 -20.237 1.00 63.32 H new ATOM 0 HA LYS A 59 -30.374 7.085 -19.495 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -28.326 7.699 -21.074 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -29.330 6.984 -22.320 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -31.195 8.581 -21.373 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -29.849 9.447 -20.660 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -29.774 8.706 -23.590 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -30.707 10.095 -23.068 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -28.318 10.484 -21.723 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -27.771 9.735 -23.210 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -27.868 12.132 -23.420 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -28.991 11.411 -24.471 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -29.521 12.137 -23.030 1.00 13.54 H new ATOM 901 N ALA A 60 -30.726 4.463 -21.361 1.00 10.13 N ATOM 902 CA ALA A 60 -31.697 3.573 -21.984 1.00 51.11 C ATOM 903 C ALA A 60 -32.728 3.088 -20.970 1.00 0.25 C ATOM 904 O ALA A 60 -33.932 3.260 -21.164 1.00 3.21 O ATOM 905 CB ALA A 60 -30.990 2.388 -22.626 1.00 31.23 C ATOM 0 H ALA A 60 -29.791 4.067 -21.267 1.00 10.13 H new ATOM 0 HA ALA A 60 -32.222 4.133 -22.758 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -31.727 1.731 -23.088 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -30.296 2.747 -23.387 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -30.439 1.836 -21.864 1.00 31.23 H new