USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 498 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 45:sc= 0.0926 USER MOD Single : A 16 THR OG1 : rot 71:sc= 0.995 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 80:sc= 1.25 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0469 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -77:sc= 1.23 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -23:sc= 1.89 USER MOD Single : A 65 LYS NZ :NH3+ -154:sc= 1.3 (180deg=0.45) USER MOD Single : A 66 SER OG : rot 63:sc= 0.169 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.779 16.841 8.068 1.00 25.00 N ATOM 2 CA ALA A 1 -9.364 16.437 7.958 1.00 25.00 C ATOM 3 C ALA A 1 -9.131 14.947 8.199 1.00 25.00 C ATOM 4 O ALA A 1 -9.837 14.288 8.936 1.00 25.00 O ATOM 5 CB ALA A 1 -8.560 17.281 8.968 1.00 25.00 C ATOM 0 H1 ALA A 1 -10.863 17.863 7.893 1.00 25.00 H new ATOM 0 H2 ALA A 1 -11.344 16.322 7.366 1.00 25.00 H new ATOM 0 H3 ALA A 1 -11.129 16.624 9.023 1.00 25.00 H new ATOM 0 HA ALA A 1 -9.035 16.615 6.934 1.00 25.00 H new ATOM 0 HB1 ALA A 1 -7.506 17.007 8.913 1.00 25.00 H new ATOM 0 HB2 ALA A 1 -8.673 18.339 8.730 1.00 25.00 H new ATOM 0 HB3 ALA A 1 -8.932 17.094 9.976 1.00 25.00 H new ATOM 10 N TYR A 2 -8.094 14.406 7.550 1.00 25.00 N ATOM 11 CA TYR A 2 -7.733 13.005 7.716 1.00 25.00 C ATOM 12 C TYR A 2 -6.619 12.906 8.756 1.00 25.00 C ATOM 13 O TYR A 2 -6.154 13.914 9.275 1.00 25.00 O ATOM 14 CB TYR A 2 -7.295 12.390 6.376 1.00 25.00 C ATOM 15 CG TYR A 2 -7.304 10.872 6.390 1.00 25.00 C ATOM 16 CD1 TYR A 2 -8.521 10.160 6.447 1.00 25.00 C ATOM 17 CD2 TYR A 2 -6.096 10.137 6.377 1.00 25.00 C ATOM 18 CE1 TYR A 2 -8.537 8.741 6.494 1.00 25.00 C ATOM 19 CE2 TYR A 2 -6.106 8.717 6.426 1.00 25.00 C ATOM 20 CZ TYR A 2 -7.326 8.033 6.479 1.00 25.00 C ATOM 21 OH TYR A 2 -7.337 6.663 6.531 1.00 25.00 O ATOM 0 H TYR A 2 -7.494 14.922 6.906 1.00 25.00 H new ATOM 0 HA TYR A 2 -8.600 12.442 8.060 1.00 25.00 H new ATOM 0 HB2 TYR A 2 -7.957 12.745 5.586 1.00 25.00 H new ATOM 0 HB3 TYR A 2 -6.292 12.740 6.132 1.00 25.00 H new ATOM 0 HD1 TYR A 2 -9.455 10.703 6.455 1.00 25.00 H new ATOM 0 HD2 TYR A 2 -5.153 10.662 6.329 1.00 25.00 H new ATOM 0 HE1 TYR A 2 -9.476 8.210 6.541 1.00 25.00 H new ATOM 0 HE2 TYR A 2 -5.176 8.168 6.422 1.00 25.00 H new ATOM 0 HH TYR A 2 -6.416 6.327 6.511 1.00 25.00 H new ATOM 31 N ARG A 3 -6.213 11.685 9.068 1.00 25.00 N ATOM 32 CA ARG A 3 -5.163 11.436 10.050 1.00 25.00 C ATOM 33 C ARG A 3 -3.851 12.106 9.631 1.00 25.00 C ATOM 34 O ARG A 3 -3.552 12.194 8.440 1.00 25.00 O ATOM 35 CB ARG A 3 -4.923 9.930 10.183 1.00 25.00 C ATOM 36 CG ARG A 3 -6.137 9.150 10.688 1.00 25.00 C ATOM 37 CD ARG A 3 -5.900 7.639 10.668 1.00 25.00 C ATOM 38 NE ARG A 3 -4.774 7.250 11.533 1.00 25.00 N ATOM 39 CZ ARG A 3 -4.514 6.019 11.946 1.00 25.00 C ATOM 40 NH1 ARG A 3 -5.277 5.003 11.630 1.00 25.00 N ATOM 41 NH2 ARG A 3 -3.464 5.804 12.695 1.00 25.00 N ATOM 0 H ARG A 3 -6.600 10.839 8.650 1.00 25.00 H new ATOM 0 HA ARG A 3 -5.489 11.853 11.003 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -4.626 9.532 9.212 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -4.088 9.764 10.864 1.00 25.00 H new ATOM 0 HG2 ARG A 3 -6.373 9.466 11.704 1.00 25.00 H new ATOM 0 HG3 ARG A 3 -7.003 9.389 10.071 1.00 25.00 H new ATOM 0 HD2 ARG A 3 -6.804 7.125 10.995 1.00 25.00 H new ATOM 0 HD3 ARG A 3 -5.702 7.316 9.646 1.00 25.00 H new ATOM 0 HE ARG A 3 -4.142 7.990 11.839 1.00 25.00 H new ATOM 0 HH11 ARG A 3 -6.102 5.147 11.048 1.00 25.00 H new ATOM 0 HH12 ARG A 3 -5.046 4.068 11.966 1.00 25.00 H new ATOM 0 HH21 ARG A 3 -2.855 6.580 12.955 1.00 25.00 H new ATOM 0 HH22 ARG A 3 -3.253 4.860 13.019 1.00 25.00 H new ATOM 55 N PRO A 4 -3.038 12.553 10.610 1.00 25.00 N ATOM 56 CA PRO A 4 -1.749 13.175 10.283 1.00 25.00 C ATOM 57 C PRO A 4 -0.708 12.120 9.902 1.00 25.00 C ATOM 58 O PRO A 4 -1.002 10.928 9.909 1.00 25.00 O ATOM 59 CB PRO A 4 -1.390 13.889 11.591 1.00 25.00 C ATOM 60 CG PRO A 4 -1.957 13.019 12.641 1.00 25.00 C ATOM 61 CD PRO A 4 -3.254 12.495 12.070 1.00 25.00 C ATOM 0 HA PRO A 4 -1.787 13.846 9.425 1.00 25.00 H new ATOM 0 HB2 PRO A 4 -0.311 13.998 11.703 1.00 25.00 H new ATOM 0 HB3 PRO A 4 -1.818 14.891 11.629 1.00 25.00 H new ATOM 0 HG2 PRO A 4 -1.277 12.203 12.885 1.00 25.00 H new ATOM 0 HG3 PRO A 4 -2.130 13.576 13.562 1.00 25.00 H new ATOM 0 HD2 PRO A 4 -3.458 11.478 12.405 1.00 25.00 H new ATOM 0 HD3 PRO A 4 -4.103 13.107 12.375 1.00 25.00 H new ATOM 69 N SER A 5 0.507 12.578 9.603 1.00 25.00 N ATOM 70 CA SER A 5 1.635 11.711 9.246 1.00 25.00 C ATOM 71 C SER A 5 1.309 10.799 8.058 1.00 25.00 C ATOM 72 O SER A 5 1.366 9.584 8.146 1.00 25.00 O ATOM 73 CB SER A 5 2.058 10.882 10.460 1.00 25.00 C ATOM 74 OG SER A 5 2.379 11.736 11.547 1.00 25.00 O ATOM 0 H SER A 5 0.741 13.571 9.601 1.00 25.00 H new ATOM 0 HA SER A 5 2.462 12.351 8.939 1.00 25.00 H new ATOM 0 HB2 SER A 5 1.253 10.204 10.745 1.00 25.00 H new ATOM 0 HB3 SER A 5 2.920 10.265 10.206 1.00 25.00 H new ATOM 0 HG SER A 5 2.647 11.196 12.319 1.00 25.00 H new ATOM 80 N GLU A 6 0.964 11.433 6.940 1.00 25.00 N ATOM 81 CA GLU A 6 0.593 10.712 5.717 1.00 25.00 C ATOM 82 C GLU A 6 1.746 9.876 5.134 1.00 25.00 C ATOM 83 O GLU A 6 1.511 8.916 4.430 1.00 25.00 O ATOM 84 CB GLU A 6 0.097 11.715 4.661 1.00 25.00 C ATOM 85 CG GLU A 6 1.195 12.644 4.127 1.00 25.00 C ATOM 86 CD GLU A 6 0.652 13.742 3.260 1.00 25.00 C ATOM 87 OE1 GLU A 6 0.751 14.898 3.535 1.00 25.00 O ATOM 88 OE2 GLU A 6 0.096 13.314 2.176 1.00 25.00 O ATOM 0 H GLU A 6 0.932 12.449 6.852 1.00 25.00 H new ATOM 0 HA GLU A 6 -0.199 10.013 5.987 1.00 25.00 H new ATOM 0 HB2 GLU A 6 -0.338 11.165 3.827 1.00 25.00 H new ATOM 0 HB3 GLU A 6 -0.700 12.320 5.094 1.00 25.00 H new ATOM 0 HG2 GLU A 6 1.735 13.082 4.966 1.00 25.00 H new ATOM 0 HG3 GLU A 6 1.915 12.058 3.556 1.00 25.00 H new ATOM 96 N THR A 7 2.981 10.257 5.430 1.00 25.00 N ATOM 97 CA THR A 7 4.142 9.515 4.949 1.00 25.00 C ATOM 98 C THR A 7 4.260 8.245 5.746 1.00 25.00 C ATOM 99 O THR A 7 4.307 8.271 6.974 1.00 25.00 O ATOM 100 CB THR A 7 5.427 10.319 5.148 1.00 25.00 C ATOM 101 OG1 THR A 7 5.312 11.063 6.366 1.00 25.00 O ATOM 102 CG2 THR A 7 5.639 11.298 4.012 1.00 25.00 C ATOM 0 H THR A 7 3.206 11.073 5.999 1.00 25.00 H new ATOM 0 HA THR A 7 4.009 9.311 3.886 1.00 25.00 H new ATOM 0 HB THR A 7 6.270 9.628 5.180 1.00 25.00 H new ATOM 0 HG1 THR A 7 4.943 10.487 7.068 1.00 25.00 H new ATOM 0 HG21 THR A 7 6.560 11.856 4.180 1.00 25.00 H new ATOM 0 HG22 THR A 7 5.711 10.753 3.071 1.00 25.00 H new ATOM 0 HG23 THR A 7 4.798 11.990 3.967 1.00 25.00 H new ATOM 110 N LEU A 8 4.284 7.131 5.043 1.00 25.00 N ATOM 111 CA LEU A 8 4.293 5.823 5.667 1.00 25.00 C ATOM 112 C LEU A 8 5.590 5.098 5.394 1.00 25.00 C ATOM 113 O LEU A 8 6.005 4.895 4.249 1.00 25.00 O ATOM 114 CB LEU A 8 3.155 4.988 5.129 1.00 25.00 C ATOM 115 CG LEU A 8 1.741 5.389 5.527 1.00 25.00 C ATOM 116 CD1 LEU A 8 0.773 4.597 4.694 1.00 25.00 C ATOM 117 CD2 LEU A 8 1.464 5.159 7.018 1.00 25.00 C ATOM 0 H LEU A 8 4.298 7.107 4.023 1.00 25.00 H new ATOM 0 HA LEU A 8 4.183 5.968 6.742 1.00 25.00 H new ATOM 0 HB2 LEU A 8 3.214 4.999 4.041 1.00 25.00 H new ATOM 0 HB3 LEU A 8 3.314 3.957 5.446 1.00 25.00 H new ATOM 0 HG LEU A 8 1.623 6.458 5.349 1.00 25.00 H new ATOM 0 HD11 LEU A 8 -0.247 4.870 4.964 1.00 25.00 H new ATOM 0 HD12 LEU A 8 0.939 4.813 3.639 1.00 25.00 H new ATOM 0 HD13 LEU A 8 0.924 3.533 4.874 1.00 25.00 H new ATOM 0 HD21 LEU A 8 0.443 5.461 7.249 1.00 25.00 H new ATOM 0 HD22 LEU A 8 1.592 4.102 7.253 1.00 25.00 H new ATOM 0 HD23 LEU A 8 2.160 5.750 7.613 1.00 25.00 H new ATOM 129 N CYS A 9 6.215 4.670 6.470 1.00 25.00 N ATOM 130 CA CYS A 9 7.470 3.948 6.408 1.00 25.00 C ATOM 131 C CYS A 9 7.592 3.191 7.725 1.00 25.00 C ATOM 132 O CYS A 9 6.652 3.195 8.520 1.00 25.00 O ATOM 133 CB CYS A 9 8.630 4.929 6.232 1.00 25.00 C ATOM 134 SG CYS A 9 9.951 4.301 5.141 1.00 25.00 S ATOM 0 H CYS A 9 5.866 4.813 7.418 1.00 25.00 H new ATOM 0 HA CYS A 9 7.499 3.261 5.562 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.246 5.864 5.824 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.054 5.158 7.210 1.00 25.00 H new ATOM 139 N GLY A 10 8.717 2.532 7.955 1.00 25.00 N ATOM 140 CA GLY A 10 8.942 1.858 9.231 1.00 25.00 C ATOM 141 C GLY A 10 7.937 0.765 9.547 1.00 25.00 C ATOM 142 O GLY A 10 7.593 0.543 10.691 1.00 25.00 O ATOM 0 H GLY A 10 9.482 2.448 7.286 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.943 1.425 9.228 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.917 2.600 10.029 1.00 25.00 H new ATOM 146 N GLY A 11 7.436 0.102 8.515 1.00 25.00 N ATOM 147 CA GLY A 11 6.450 -0.951 8.706 1.00 25.00 C ATOM 148 C GLY A 11 5.012 -0.462 8.731 1.00 25.00 C ATOM 149 O GLY A 11 4.104 -1.228 8.424 1.00 25.00 O ATOM 0 H GLY A 11 7.694 0.273 7.543 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.559 -1.684 7.907 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.663 -1.467 9.642 1.00 25.00 H new ATOM 153 N GLU A 12 4.778 0.811 9.032 1.00 25.00 N ATOM 154 CA GLU A 12 3.405 1.337 9.050 1.00 25.00 C ATOM 155 C GLU A 12 2.807 1.309 7.645 1.00 25.00 C ATOM 156 O GLU A 12 1.616 1.120 7.470 1.00 25.00 O ATOM 157 CB GLU A 12 3.382 2.756 9.614 1.00 25.00 C ATOM 158 CG GLU A 12 3.920 2.826 11.038 1.00 25.00 C ATOM 159 CD GLU A 12 3.232 3.877 11.857 1.00 25.00 C ATOM 160 OE1 GLU A 12 3.314 5.049 11.646 1.00 25.00 O ATOM 161 OE2 GLU A 12 2.519 3.392 12.808 1.00 25.00 O ATOM 0 H GLU A 12 5.501 1.492 9.264 1.00 25.00 H new ATOM 0 HA GLU A 12 2.800 0.702 9.697 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.975 3.408 8.973 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.360 3.134 9.596 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.796 1.856 11.519 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.990 3.033 11.010 1.00 25.00 H new ATOM 168 N LEU A 13 3.667 1.415 6.644 1.00 25.00 N ATOM 169 CA LEU A 13 3.248 1.294 5.249 1.00 25.00 C ATOM 170 C LEU A 13 2.663 -0.101 4.986 1.00 25.00 C ATOM 171 O LEU A 13 1.652 -0.241 4.317 1.00 25.00 O ATOM 172 CB LEU A 13 4.460 1.526 4.349 1.00 25.00 C ATOM 173 CG LEU A 13 4.227 1.470 2.834 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.085 2.373 2.377 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.525 1.881 2.140 1.00 25.00 C ATOM 0 H LEU A 13 4.665 1.585 6.769 1.00 25.00 H new ATOM 0 HA LEU A 13 2.478 2.036 5.036 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.879 2.503 4.591 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.217 0.783 4.602 1.00 25.00 H new ATOM 0 HG LEU A 13 3.940 0.452 2.569 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.967 2.292 1.296 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.161 2.067 2.867 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.310 3.406 2.641 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.386 1.849 1.059 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.794 2.893 2.442 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.322 1.194 2.423 1.00 25.00 H new ATOM 187 N VAL A 14 3.304 -1.121 5.536 1.00 25.00 N ATOM 188 CA VAL A 14 2.862 -2.505 5.367 1.00 25.00 C ATOM 189 C VAL A 14 1.553 -2.713 6.108 1.00 25.00 C ATOM 190 O VAL A 14 0.642 -3.338 5.587 1.00 25.00 O ATOM 191 CB VAL A 14 3.943 -3.504 5.887 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.462 -4.954 5.787 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.251 -3.347 5.070 1.00 25.00 C ATOM 0 H VAL A 14 4.141 -1.018 6.110 1.00 25.00 H new ATOM 0 HA VAL A 14 2.712 -2.697 4.305 1.00 25.00 H new ATOM 0 HB VAL A 14 4.128 -3.271 6.936 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.240 -5.622 6.158 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.560 -5.080 6.386 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.243 -5.194 4.746 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.998 -4.048 5.441 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.050 -3.553 4.019 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.626 -2.329 5.175 1.00 25.00 H new ATOM 203 N ASP A 15 1.434 -2.142 7.298 1.00 25.00 N ATOM 204 CA ASP A 15 0.196 -2.254 8.066 1.00 25.00 C ATOM 205 C ASP A 15 -0.964 -1.613 7.301 1.00 25.00 C ATOM 206 O ASP A 15 -2.076 -2.116 7.306 1.00 25.00 O ATOM 207 CB ASP A 15 0.356 -1.567 9.423 1.00 25.00 C ATOM 208 CG ASP A 15 -0.848 -1.743 10.306 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.332 -0.862 10.954 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.307 -2.938 10.319 1.00 25.00 O ATOM 0 H ASP A 15 2.170 -1.601 7.752 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.021 -3.311 8.221 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.234 -1.969 9.928 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.536 -0.503 9.268 1.00 25.00 H new ATOM 215 N THR A 16 -0.683 -0.516 6.608 1.00 25.00 N ATOM 216 CA THR A 16 -1.707 0.151 5.809 1.00 25.00 C ATOM 217 C THR A 16 -2.078 -0.679 4.586 1.00 25.00 C ATOM 218 O THR A 16 -3.242 -0.807 4.259 1.00 25.00 O ATOM 219 CB THR A 16 -1.234 1.551 5.370 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.784 2.279 6.518 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.361 2.344 4.722 1.00 25.00 C ATOM 0 H THR A 16 0.235 -0.072 6.582 1.00 25.00 H new ATOM 0 HA THR A 16 -2.593 0.259 6.435 1.00 25.00 H new ATOM 0 HB THR A 16 -0.431 1.418 4.645 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.063 1.901 6.834 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.991 3.325 4.425 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.722 1.811 3.842 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.178 2.464 5.434 1.00 25.00 H new ATOM 229 N LEU A 17 -1.104 -1.301 3.936 1.00 25.00 N ATOM 230 CA LEU A 17 -1.384 -2.166 2.781 1.00 25.00 C ATOM 231 C LEU A 17 -2.263 -3.352 3.196 1.00 25.00 C ATOM 232 O LEU A 17 -3.180 -3.732 2.477 1.00 25.00 O ATOM 233 CB LEU A 17 -0.076 -2.665 2.165 1.00 25.00 C ATOM 234 CG LEU A 17 0.676 -1.633 1.305 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.161 -1.941 1.280 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.135 -1.606 -0.128 1.00 25.00 C ATOM 0 H LEU A 17 -0.117 -1.228 4.181 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.923 -1.582 2.035 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.583 -2.995 2.968 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.292 -3.539 1.550 1.00 25.00 H new ATOM 0 HG LEU A 17 0.519 -0.653 1.755 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.676 -1.201 0.667 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.556 -1.910 2.295 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.320 -2.934 0.859 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.686 -0.868 -0.711 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.256 -2.590 -0.581 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.922 -1.341 -0.113 1.00 25.00 H new ATOM 248 N GLN A 18 -2.015 -3.891 4.382 1.00 25.00 N ATOM 249 CA GLN A 18 -2.844 -4.974 4.924 1.00 25.00 C ATOM 250 C GLN A 18 -4.269 -4.483 5.189 1.00 25.00 C ATOM 251 O GLN A 18 -5.225 -5.171 4.886 1.00 25.00 O ATOM 252 CB GLN A 18 -2.250 -5.500 6.231 1.00 25.00 C ATOM 253 CG GLN A 18 -0.944 -6.267 6.051 1.00 25.00 C ATOM 254 CD GLN A 18 -0.252 -6.578 7.365 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.689 -6.189 8.429 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.849 -7.280 7.284 1.00 25.00 N ATOM 0 H GLN A 18 -1.250 -3.601 4.991 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.869 -5.775 4.186 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.077 -4.660 6.904 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -2.979 -6.151 6.714 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.147 -7.199 5.524 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.271 -5.685 5.421 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.189 -7.592 6.374 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.367 -7.516 8.130 1.00 25.00 H new ATOM 265 N PHE A 19 -4.394 -3.288 5.748 1.00 25.00 N ATOM 266 CA PHE A 19 -5.705 -2.711 6.045 1.00 25.00 C ATOM 267 C PHE A 19 -6.509 -2.433 4.772 1.00 25.00 C ATOM 268 O PHE A 19 -7.694 -2.731 4.716 1.00 25.00 O ATOM 269 CB PHE A 19 -5.522 -1.402 6.823 1.00 25.00 C ATOM 270 CG PHE A 19 -6.804 -0.650 7.046 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.714 -1.057 8.036 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.118 0.470 6.247 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.931 -0.351 8.239 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.328 1.183 6.436 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.235 0.770 7.432 1.00 25.00 C ATOM 0 H PHE A 19 -3.605 -2.696 6.007 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.260 -3.436 6.641 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.068 -1.624 7.789 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.825 -0.762 6.282 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.486 -1.916 8.650 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.427 0.788 5.481 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.621 -0.669 9.007 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.554 2.040 5.819 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.160 1.308 7.579 1.00 25.00 H new ATOM 285 N VAL A 20 -5.870 -1.838 3.774 1.00 25.00 N ATOM 286 CA VAL A 20 -6.564 -1.458 2.544 1.00 25.00 C ATOM 287 C VAL A 20 -6.951 -2.674 1.705 1.00 25.00 C ATOM 288 O VAL A 20 -8.052 -2.718 1.161 1.00 25.00 O ATOM 289 CB VAL A 20 -5.682 -0.476 1.697 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.309 -0.174 0.319 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.496 0.855 2.450 1.00 25.00 C ATOM 0 H VAL A 20 -4.877 -1.607 3.788 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.485 -0.953 2.836 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.721 -0.967 1.543 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.664 0.510 -0.232 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.418 -1.102 -0.242 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.289 0.284 0.457 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.882 1.529 1.852 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.470 1.312 2.627 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -5.005 0.667 3.405 1.00 25.00 H new ATOM 301 N CYS A 21 -6.059 -3.649 1.566 1.00 25.00 N ATOM 302 CA CYS A 21 -6.326 -4.770 0.661 1.00 25.00 C ATOM 303 C CYS A 21 -6.866 -6.047 1.311 1.00 25.00 C ATOM 304 O CYS A 21 -7.471 -6.887 0.641 1.00 25.00 O ATOM 305 CB CYS A 21 -5.067 -5.103 -0.119 1.00 25.00 C ATOM 306 SG CYS A 21 -5.491 -5.605 -1.808 1.00 25.00 S ATOM 0 H CYS A 21 -5.164 -3.691 2.054 1.00 25.00 H new ATOM 0 HA CYS A 21 -7.131 -4.418 0.016 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.406 -4.236 -0.144 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.522 -5.904 0.380 1.00 25.00 H new ATOM 311 N GLY A 22 -6.642 -6.212 2.604 1.00 25.00 N ATOM 312 CA GLY A 22 -7.102 -7.403 3.281 1.00 25.00 C ATOM 313 C GLY A 22 -6.452 -8.675 2.767 1.00 25.00 C ATOM 314 O GLY A 22 -5.265 -8.706 2.437 1.00 25.00 O ATOM 0 H GLY A 22 -6.150 -5.543 3.196 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -6.901 -7.306 4.348 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.183 -7.483 3.166 1.00 25.00 H new ATOM 318 N ASP A 23 -7.252 -9.733 2.714 1.00 25.00 N ATOM 319 CA ASP A 23 -6.798 -11.071 2.317 1.00 25.00 C ATOM 320 C ASP A 23 -6.397 -11.194 0.843 1.00 25.00 C ATOM 321 O ASP A 23 -5.814 -12.190 0.425 1.00 25.00 O ATOM 322 CB ASP A 23 -7.928 -12.065 2.598 1.00 25.00 C ATOM 323 CG ASP A 23 -7.454 -13.506 2.616 1.00 25.00 C ATOM 324 OD1 ASP A 23 -8.112 -14.355 1.970 1.00 25.00 O ATOM 325 OD2 ASP A 23 -6.477 -13.805 3.339 1.00 25.00 O ATOM 0 H ASP A 23 -8.244 -9.692 2.946 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.899 -11.279 2.898 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.385 -11.826 3.558 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -8.702 -11.952 1.839 1.00 25.00 H new ATOM 330 N ARG A 24 -6.707 -10.180 0.040 1.00 25.00 N ATOM 331 CA ARG A 24 -6.385 -10.227 -1.390 1.00 25.00 C ATOM 332 C ARG A 24 -4.878 -10.215 -1.637 1.00 25.00 C ATOM 333 O ARG A 24 -4.408 -10.654 -2.689 1.00 25.00 O ATOM 334 CB ARG A 24 -7.007 -9.026 -2.116 1.00 25.00 C ATOM 335 CG ARG A 24 -8.512 -8.852 -1.894 1.00 25.00 C ATOM 336 CD ARG A 24 -9.326 -10.075 -2.301 1.00 25.00 C ATOM 337 NE ARG A 24 -9.120 -10.406 -3.715 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.668 -11.434 -4.342 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.447 -12.294 -3.736 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.417 -11.600 -5.609 1.00 25.00 N ATOM 0 H ARG A 24 -7.174 -9.326 0.345 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.796 -11.160 -1.776 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.498 -8.119 -1.790 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.821 -9.129 -3.185 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.695 -8.636 -0.841 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.859 -7.988 -2.461 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.043 -10.926 -1.681 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.384 -9.887 -2.120 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.507 -9.797 -4.257 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.652 -12.185 -2.743 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.849 -13.073 -4.257 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.808 -10.944 -6.099 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.829 -12.386 -6.112 1.00 25.00 H new ATOM 354 N GLY A 25 -4.133 -9.711 -0.666 1.00 25.00 N ATOM 355 CA GLY A 25 -2.688 -9.608 -0.801 1.00 25.00 C ATOM 356 C GLY A 25 -2.294 -8.329 -1.516 1.00 25.00 C ATOM 357 O GLY A 25 -3.136 -7.630 -2.070 1.00 25.00 O ATOM 0 H GLY A 25 -4.503 -9.368 0.221 1.00 25.00 H new ATOM 0 HA2 GLY A 25 -2.225 -9.634 0.185 1.00 25.00 H new ATOM 0 HA3 GLY A 25 -2.309 -10.468 -1.353 1.00 25.00 H new ATOM 361 N PHE A 26 -1.013 -7.994 -1.484 1.00 25.00 N ATOM 362 CA PHE A 26 -0.526 -6.758 -2.087 1.00 25.00 C ATOM 363 C PHE A 26 0.927 -6.937 -2.494 1.00 25.00 C ATOM 364 O PHE A 26 1.595 -7.877 -2.052 1.00 25.00 O ATOM 365 CB PHE A 26 -0.639 -5.601 -1.081 1.00 25.00 C ATOM 366 CG PHE A 26 0.145 -5.822 0.185 1.00 25.00 C ATOM 367 CD1 PHE A 26 1.511 -5.494 0.254 1.00 25.00 C ATOM 368 CD2 PHE A 26 -0.484 -6.366 1.320 1.00 25.00 C ATOM 369 CE1 PHE A 26 2.257 -5.720 1.443 1.00 25.00 C ATOM 370 CE2 PHE A 26 0.248 -6.593 2.513 1.00 25.00 C ATOM 371 CZ PHE A 26 1.622 -6.271 2.570 1.00 25.00 C ATOM 0 H PHE A 26 -0.288 -8.562 -1.046 1.00 25.00 H new ATOM 0 HA PHE A 26 -1.129 -6.525 -2.965 1.00 25.00 H new ATOM 0 HB2 PHE A 26 -0.294 -4.683 -1.556 1.00 25.00 H new ATOM 0 HB3 PHE A 26 -1.689 -5.453 -0.827 1.00 25.00 H new ATOM 0 HD1 PHE A 26 2.000 -5.065 -0.608 1.00 25.00 H new ATOM 0 HD2 PHE A 26 -1.535 -6.613 1.282 1.00 25.00 H new ATOM 0 HE1 PHE A 26 3.307 -5.470 1.480 1.00 25.00 H new ATOM 0 HE2 PHE A 26 -0.245 -7.012 3.378 1.00 25.00 H new ATOM 0 HZ PHE A 26 2.183 -6.447 3.476 1.00 25.00 H new ATOM 381 N TYR A 27 1.421 -6.025 -3.313 1.00 25.00 N ATOM 382 CA TYR A 27 2.799 -6.063 -3.774 1.00 25.00 C ATOM 383 C TYR A 27 3.650 -5.008 -3.076 1.00 25.00 C ATOM 384 O TYR A 27 3.188 -3.920 -2.757 1.00 25.00 O ATOM 385 CB TYR A 27 2.838 -5.843 -5.283 1.00 25.00 C ATOM 386 CG TYR A 27 2.140 -6.939 -6.055 1.00 25.00 C ATOM 387 CD1 TYR A 27 2.709 -8.228 -6.146 1.00 25.00 C ATOM 388 CD2 TYR A 27 0.910 -6.701 -6.695 1.00 25.00 C ATOM 389 CE1 TYR A 27 2.052 -9.261 -6.862 1.00 25.00 C ATOM 390 CE2 TYR A 27 0.263 -7.731 -7.426 1.00 25.00 C ATOM 391 CZ TYR A 27 0.836 -8.999 -7.495 1.00 25.00 C ATOM 392 OH TYR A 27 0.212 -10.002 -8.194 1.00 25.00 O ATOM 0 H TYR A 27 0.881 -5.240 -3.676 1.00 25.00 H new ATOM 0 HA TYR A 27 3.212 -7.042 -3.531 1.00 25.00 H new ATOM 0 HB2 TYR A 27 2.371 -4.886 -5.518 1.00 25.00 H new ATOM 0 HB3 TYR A 27 3.876 -5.780 -5.609 1.00 25.00 H new ATOM 0 HD1 TYR A 27 3.655 -8.430 -5.665 1.00 25.00 H new ATOM 0 HD2 TYR A 27 0.453 -5.724 -6.629 1.00 25.00 H new ATOM 0 HE1 TYR A 27 2.491 -10.246 -6.917 1.00 25.00 H new ATOM 0 HE2 TYR A 27 -0.672 -7.532 -7.928 1.00 25.00 H new ATOM 0 HH TYR A 27 -0.624 -9.663 -8.576 1.00 25.00 H new ATOM 402 N PHE A 28 4.919 -5.330 -2.871 1.00 25.00 N ATOM 403 CA PHE A 28 5.860 -4.417 -2.234 1.00 25.00 C ATOM 404 C PHE A 28 7.198 -4.575 -2.942 1.00 25.00 C ATOM 405 O PHE A 28 7.609 -5.686 -3.263 1.00 25.00 O ATOM 406 CB PHE A 28 6.009 -4.780 -0.749 1.00 25.00 C ATOM 407 CG PHE A 28 6.499 -3.645 0.108 1.00 25.00 C ATOM 408 CD1 PHE A 28 5.609 -2.984 0.965 1.00 25.00 C ATOM 409 CD2 PHE A 28 7.847 -3.227 0.075 1.00 25.00 C ATOM 410 CE1 PHE A 28 6.041 -1.906 1.777 1.00 25.00 C ATOM 411 CE2 PHE A 28 8.294 -2.145 0.883 1.00 25.00 C ATOM 412 CZ PHE A 28 7.390 -1.481 1.730 1.00 25.00 C ATOM 0 H PHE A 28 5.325 -6.226 -3.140 1.00 25.00 H new ATOM 0 HA PHE A 28 5.508 -3.388 -2.303 1.00 25.00 H new ATOM 0 HB2 PHE A 28 5.045 -5.120 -0.369 1.00 25.00 H new ATOM 0 HB3 PHE A 28 6.701 -5.617 -0.657 1.00 25.00 H new ATOM 0 HD1 PHE A 28 4.577 -3.301 1.007 1.00 25.00 H new ATOM 0 HD2 PHE A 28 8.547 -3.735 -0.572 1.00 25.00 H new ATOM 0 HE1 PHE A 28 5.341 -1.409 2.432 1.00 25.00 H new ATOM 0 HE2 PHE A 28 9.328 -1.834 0.846 1.00 25.00 H new ATOM 0 HZ PHE A 28 7.722 -0.654 2.340 1.00 25.00 H new ATOM 422 N SER A 29 7.892 -3.475 -3.166 1.00 25.00 N ATOM 423 CA SER A 29 9.214 -3.508 -3.789 1.00 25.00 C ATOM 424 C SER A 29 10.121 -2.566 -3.024 1.00 25.00 C ATOM 425 O SER A 29 9.714 -1.466 -2.656 1.00 25.00 O ATOM 426 CB SER A 29 9.150 -3.097 -5.259 1.00 25.00 C ATOM 427 OG SER A 29 10.449 -3.077 -5.829 1.00 25.00 O ATOM 0 H SER A 29 7.565 -2.539 -2.926 1.00 25.00 H new ATOM 0 HA SER A 29 9.601 -4.526 -3.754 1.00 25.00 H new ATOM 0 HB2 SER A 29 8.516 -3.792 -5.809 1.00 25.00 H new ATOM 0 HB3 SER A 29 8.693 -2.111 -5.347 1.00 25.00 H new ATOM 0 HG SER A 29 10.389 -2.813 -6.771 1.00 25.00 H new ATOM 433 N ARG A 30 11.327 -3.040 -2.739 1.00 25.00 N ATOM 434 CA ARG A 30 12.339 -2.301 -1.994 1.00 25.00 C ATOM 435 C ARG A 30 13.668 -2.964 -2.329 1.00 25.00 C ATOM 436 O ARG A 30 13.680 -4.147 -2.699 1.00 25.00 O ATOM 437 CB ARG A 30 12.038 -2.360 -0.481 1.00 25.00 C ATOM 438 CG ARG A 30 12.488 -3.631 0.307 1.00 25.00 C ATOM 439 CD ARG A 30 11.945 -4.959 -0.245 1.00 25.00 C ATOM 440 NE ARG A 30 11.525 -5.897 0.812 1.00 25.00 N ATOM 441 CZ ARG A 30 12.330 -6.756 1.439 1.00 25.00 C ATOM 442 NH1 ARG A 30 13.616 -6.835 1.186 1.00 25.00 N ATOM 443 NH2 ARG A 30 11.824 -7.540 2.342 1.00 25.00 N ATOM 0 H ARG A 30 11.636 -3.969 -3.025 1.00 25.00 H new ATOM 0 HA ARG A 30 12.357 -1.245 -2.262 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.506 -1.494 -0.013 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.962 -2.250 -0.350 1.00 25.00 H new ATOM 0 HG2 ARG A 30 13.577 -3.673 0.309 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.171 -3.529 1.345 1.00 25.00 H new ATOM 0 HD2 ARG A 30 11.097 -4.754 -0.898 1.00 25.00 H new ATOM 0 HD3 ARG A 30 12.713 -5.432 -0.858 1.00 25.00 H new ATOM 0 HE ARG A 30 10.542 -5.888 1.085 1.00 25.00 H new ATOM 0 HH11 ARG A 30 14.036 -6.224 0.486 1.00 25.00 H new ATOM 0 HH12 ARG A 30 14.195 -7.507 1.690 1.00 25.00 H new ATOM 0 HH21 ARG A 30 10.829 -7.491 2.560 1.00 25.00 H new ATOM 0 HH22 ARG A 30 12.422 -8.204 2.834 1.00 25.00 H new ATOM 457 N PRO A 31 14.794 -2.237 -2.238 1.00 25.00 N ATOM 458 CA PRO A 31 16.026 -2.969 -2.524 1.00 25.00 C ATOM 459 C PRO A 31 16.468 -3.826 -1.343 1.00 25.00 C ATOM 460 O PRO A 31 16.033 -3.614 -0.217 1.00 25.00 O ATOM 461 CB PRO A 31 17.029 -1.843 -2.796 1.00 25.00 C ATOM 462 CG PRO A 31 16.579 -0.749 -1.889 1.00 25.00 C ATOM 463 CD PRO A 31 15.062 -0.821 -1.913 1.00 25.00 C ATOM 0 HA PRO A 31 15.920 -3.671 -3.351 1.00 25.00 H new ATOM 0 HB2 PRO A 31 18.050 -2.153 -2.575 1.00 25.00 H new ATOM 0 HB3 PRO A 31 17.010 -1.532 -3.840 1.00 25.00 H new ATOM 0 HG2 PRO A 31 16.965 -0.889 -0.879 1.00 25.00 H new ATOM 0 HG3 PRO A 31 16.934 0.222 -2.235 1.00 25.00 H new ATOM 0 HD2 PRO A 31 14.631 -0.540 -0.952 1.00 25.00 H new ATOM 0 HD3 PRO A 31 14.639 -0.150 -2.660 1.00 25.00 H new ATOM 471 N ALA A 32 17.351 -4.778 -1.602 1.00 25.00 N ATOM 472 CA ALA A 32 17.956 -5.587 -0.543 1.00 25.00 C ATOM 473 C ALA A 32 19.466 -5.327 -0.548 1.00 25.00 C ATOM 474 O ALA A 32 20.230 -5.905 0.208 1.00 25.00 O ATOM 475 CB ALA A 32 17.656 -7.072 -0.771 1.00 25.00 C ATOM 0 H ALA A 32 17.669 -5.014 -2.542 1.00 25.00 H new ATOM 0 HA ALA A 32 17.539 -5.314 0.426 1.00 25.00 H new ATOM 0 HB1 ALA A 32 18.112 -7.662 0.024 1.00 25.00 H new ATOM 0 HB2 ALA A 32 16.578 -7.230 -0.767 1.00 25.00 H new ATOM 0 HB3 ALA A 32 18.065 -7.382 -1.733 1.00 25.00 H new ATOM 481 N SER A 33 19.882 -4.451 -1.448 1.00 25.00 N ATOM 482 CA SER A 33 21.279 -4.087 -1.607 1.00 25.00 C ATOM 483 C SER A 33 21.501 -2.765 -0.896 1.00 25.00 C ATOM 484 O SER A 33 20.555 -2.036 -0.637 1.00 25.00 O ATOM 485 CB SER A 33 21.580 -3.940 -3.097 1.00 25.00 C ATOM 486 OG SER A 33 20.492 -3.317 -3.770 1.00 25.00 O ATOM 0 H SER A 33 19.255 -3.970 -2.093 1.00 25.00 H new ATOM 0 HA SER A 33 21.935 -4.848 -1.185 1.00 25.00 H new ATOM 0 HB2 SER A 33 22.485 -3.349 -3.234 1.00 25.00 H new ATOM 0 HB3 SER A 33 21.771 -4.921 -3.533 1.00 25.00 H new ATOM 0 HG SER A 33 20.531 -2.348 -3.628 1.00 25.00 H new ATOM 492 N ARG A 34 22.759 -2.444 -0.618 1.00 25.00 N ATOM 493 CA ARG A 34 23.118 -1.184 0.049 1.00 25.00 C ATOM 494 C ARG A 34 22.747 0.042 -0.790 1.00 25.00 C ATOM 495 O ARG A 34 22.553 1.122 -0.256 1.00 25.00 O ATOM 496 CB ARG A 34 24.625 -1.148 0.325 1.00 25.00 C ATOM 497 CG ARG A 34 25.093 -2.106 1.424 1.00 25.00 C ATOM 498 CD ARG A 34 25.347 -1.365 2.743 1.00 25.00 C ATOM 499 NE ARG A 34 24.095 -0.934 3.401 1.00 25.00 N ATOM 500 CZ ARG A 34 23.412 -1.642 4.296 1.00 25.00 C ATOM 501 NH1 ARG A 34 23.793 -2.837 4.684 1.00 25.00 N ATOM 502 NH2 ARG A 34 22.327 -1.144 4.809 1.00 25.00 N ATOM 0 H ARG A 34 23.557 -3.038 -0.843 1.00 25.00 H new ATOM 0 HA ARG A 34 22.554 -1.147 0.981 1.00 25.00 H new ATOM 0 HB2 ARG A 34 25.156 -1.386 -0.597 1.00 25.00 H new ATOM 0 HB3 ARG A 34 24.907 -0.132 0.602 1.00 25.00 H new ATOM 0 HG2 ARG A 34 24.341 -2.880 1.579 1.00 25.00 H new ATOM 0 HG3 ARG A 34 26.006 -2.609 1.106 1.00 25.00 H new ATOM 0 HD2 ARG A 34 25.904 -2.014 3.419 1.00 25.00 H new ATOM 0 HD3 ARG A 34 25.972 -0.493 2.551 1.00 25.00 H new ATOM 0 HE ARG A 34 23.725 -0.018 3.148 1.00 25.00 H new ATOM 0 HH11 ARG A 34 24.640 -3.253 4.296 1.00 25.00 H new ATOM 0 HH12 ARG A 34 23.242 -3.349 5.373 1.00 25.00 H new ATOM 0 HH21 ARG A 34 22.007 -0.218 4.524 1.00 25.00 H new ATOM 0 HH22 ARG A 34 21.796 -1.679 5.496 1.00 25.00 H new ATOM 516 N VAL A 35 22.641 -0.143 -2.097 1.00 25.00 N ATOM 517 CA VAL A 35 22.265 0.930 -3.021 1.00 25.00 C ATOM 518 C VAL A 35 20.925 0.592 -3.678 1.00 25.00 C ATOM 519 O VAL A 35 20.565 -0.586 -3.821 1.00 25.00 O ATOM 520 CB VAL A 35 23.359 1.141 -4.111 1.00 25.00 C ATOM 521 CG1 VAL A 35 24.611 1.795 -3.508 1.00 25.00 C ATOM 522 CG2 VAL A 35 23.759 -0.206 -4.773 1.00 25.00 C ATOM 0 H VAL A 35 22.812 -1.039 -2.553 1.00 25.00 H new ATOM 0 HA VAL A 35 22.171 1.858 -2.456 1.00 25.00 H new ATOM 0 HB VAL A 35 22.936 1.799 -4.870 1.00 25.00 H new ATOM 0 HG11 VAL A 35 25.361 1.932 -4.287 1.00 25.00 H new ATOM 0 HG12 VAL A 35 24.347 2.764 -3.084 1.00 25.00 H new ATOM 0 HG13 VAL A 35 25.015 1.154 -2.725 1.00 25.00 H new ATOM 0 HG21 VAL A 35 24.524 -0.027 -5.529 1.00 25.00 H new ATOM 0 HG22 VAL A 35 24.151 -0.882 -4.013 1.00 25.00 H new ATOM 0 HG23 VAL A 35 22.883 -0.655 -5.242 1.00 25.00 H new ATOM 532 N SER A 36 20.182 1.619 -4.055 1.00 25.00 N ATOM 533 CA SER A 36 18.839 1.466 -4.598 1.00 25.00 C ATOM 534 C SER A 36 18.815 1.204 -6.103 1.00 25.00 C ATOM 535 O SER A 36 18.410 2.048 -6.879 1.00 25.00 O ATOM 536 CB SER A 36 18.022 2.723 -4.288 1.00 25.00 C ATOM 537 OG SER A 36 18.041 2.975 -2.893 1.00 25.00 O ATOM 0 H SER A 36 20.494 2.588 -3.993 1.00 25.00 H new ATOM 0 HA SER A 36 18.405 0.587 -4.121 1.00 25.00 H new ATOM 0 HB2 SER A 36 18.432 3.577 -4.827 1.00 25.00 H new ATOM 0 HB3 SER A 36 16.995 2.594 -4.630 1.00 25.00 H new ATOM 0 HG SER A 36 17.519 3.781 -2.699 1.00 25.00 H new ATOM 543 N ARG A 37 19.239 0.013 -6.507 1.00 25.00 N ATOM 544 CA ARG A 37 19.253 -0.364 -7.933 1.00 25.00 C ATOM 545 C ARG A 37 17.879 -0.761 -8.474 1.00 25.00 C ATOM 546 O ARG A 37 17.737 -1.014 -9.662 1.00 25.00 O ATOM 547 CB ARG A 37 20.192 -1.555 -8.176 1.00 25.00 C ATOM 548 CG ARG A 37 21.627 -1.339 -7.748 1.00 25.00 C ATOM 549 CD ARG A 37 22.502 -2.431 -8.353 1.00 25.00 C ATOM 550 NE ARG A 37 23.906 -2.358 -7.902 1.00 25.00 N ATOM 551 CZ ARG A 37 24.491 -3.214 -7.066 1.00 25.00 C ATOM 552 NH1 ARG A 37 23.847 -4.222 -6.527 1.00 25.00 N ATOM 553 NH2 ARG A 37 25.755 -3.048 -6.770 1.00 25.00 N ATOM 0 H ARG A 37 19.579 -0.713 -5.877 1.00 25.00 H new ATOM 0 HA ARG A 37 19.593 0.530 -8.455 1.00 25.00 H new ATOM 0 HB2 ARG A 37 19.798 -2.422 -7.646 1.00 25.00 H new ATOM 0 HB3 ARG A 37 20.179 -1.797 -9.239 1.00 25.00 H new ATOM 0 HG2 ARG A 37 21.972 -0.358 -8.074 1.00 25.00 H new ATOM 0 HG3 ARG A 37 21.701 -1.358 -6.661 1.00 25.00 H new ATOM 0 HD2 ARG A 37 22.091 -3.406 -8.090 1.00 25.00 H new ATOM 0 HD3 ARG A 37 22.470 -2.354 -9.440 1.00 25.00 H new ATOM 0 HE ARG A 37 24.474 -1.590 -8.260 1.00 25.00 H new ATOM 0 HH11 ARG A 37 22.862 -4.372 -6.744 1.00 25.00 H new ATOM 0 HH12 ARG A 37 24.332 -4.855 -5.891 1.00 25.00 H new ATOM 0 HH21 ARG A 37 26.277 -2.272 -7.178 1.00 25.00 H new ATOM 0 HH22 ARG A 37 26.218 -3.694 -6.131 1.00 25.00 H new ATOM 567 N ARG A 38 16.899 -0.925 -7.593 1.00 25.00 N ATOM 568 CA ARG A 38 15.581 -1.414 -8.022 1.00 25.00 C ATOM 569 C ARG A 38 14.656 -0.268 -8.396 1.00 25.00 C ATOM 570 O ARG A 38 14.768 0.826 -7.878 1.00 25.00 O ATOM 571 CB ARG A 38 14.930 -2.273 -6.930 1.00 25.00 C ATOM 572 CG ARG A 38 15.560 -3.654 -6.824 1.00 25.00 C ATOM 573 CD ARG A 38 14.720 -4.577 -5.951 1.00 25.00 C ATOM 574 NE ARG A 38 15.265 -5.943 -5.943 1.00 25.00 N ATOM 575 CZ ARG A 38 14.774 -6.964 -5.245 1.00 25.00 C ATOM 576 NH1 ARG A 38 13.759 -6.827 -4.431 1.00 25.00 N ATOM 577 NH2 ARG A 38 15.322 -8.139 -5.363 1.00 25.00 N ATOM 0 H ARG A 38 16.982 -0.733 -6.595 1.00 25.00 H new ATOM 0 HA ARG A 38 15.740 -2.030 -8.907 1.00 25.00 H new ATOM 0 HB2 ARG A 38 15.017 -1.763 -5.971 1.00 25.00 H new ATOM 0 HB3 ARG A 38 13.866 -2.378 -7.140 1.00 25.00 H new ATOM 0 HG2 ARG A 38 15.665 -4.086 -7.819 1.00 25.00 H new ATOM 0 HG3 ARG A 38 16.563 -3.568 -6.407 1.00 25.00 H new ATOM 0 HD2 ARG A 38 14.688 -4.189 -4.933 1.00 25.00 H new ATOM 0 HD3 ARG A 38 13.694 -4.594 -6.318 1.00 25.00 H new ATOM 0 HE ARG A 38 16.087 -6.122 -6.520 1.00 25.00 H new ATOM 0 HH11 ARG A 38 13.317 -5.915 -4.315 1.00 25.00 H new ATOM 0 HH12 ARG A 38 13.409 -7.632 -3.912 1.00 25.00 H new ATOM 0 HH21 ARG A 38 16.119 -8.270 -5.986 1.00 25.00 H new ATOM 0 HH22 ARG A 38 14.954 -8.929 -4.833 1.00 25.00 H new ATOM 591 N SER A 39 13.754 -0.565 -9.316 1.00 25.00 N ATOM 592 CA SER A 39 12.788 0.395 -9.836 1.00 25.00 C ATOM 593 C SER A 39 11.669 0.712 -8.842 1.00 25.00 C ATOM 594 O SER A 39 11.671 0.237 -7.706 1.00 25.00 O ATOM 595 CB SER A 39 12.189 -0.186 -11.110 1.00 25.00 C ATOM 596 OG SER A 39 13.137 -1.039 -11.736 1.00 25.00 O ATOM 0 H SER A 39 13.669 -1.493 -9.731 1.00 25.00 H new ATOM 0 HA SER A 39 13.309 1.333 -10.027 1.00 25.00 H new ATOM 0 HB2 SER A 39 11.282 -0.743 -10.876 1.00 25.00 H new ATOM 0 HB3 SER A 39 11.903 0.617 -11.789 1.00 25.00 H new ATOM 0 HG SER A 39 12.750 -1.413 -12.555 1.00 25.00 H new ATOM 602 N ARG A 40 10.714 1.504 -9.322 1.00 25.00 N ATOM 603 CA ARG A 40 9.584 1.994 -8.528 1.00 25.00 C ATOM 604 C ARG A 40 8.915 0.949 -7.646 1.00 25.00 C ATOM 605 O ARG A 40 8.677 -0.188 -8.053 1.00 25.00 O ATOM 606 CB ARG A 40 8.532 2.581 -9.484 1.00 25.00 C ATOM 607 CG ARG A 40 7.489 3.502 -8.824 1.00 25.00 C ATOM 608 CD ARG A 40 8.075 4.870 -8.510 1.00 25.00 C ATOM 609 NE ARG A 40 7.213 5.925 -9.041 1.00 25.00 N ATOM 610 CZ ARG A 40 7.578 7.183 -9.267 1.00 25.00 C ATOM 611 NH1 ARG A 40 8.770 7.647 -8.974 1.00 25.00 N ATOM 612 NH2 ARG A 40 6.711 8.000 -9.799 1.00 25.00 N ATOM 0 H ARG A 40 10.701 1.830 -10.288 1.00 25.00 H new ATOM 0 HA ARG A 40 9.995 2.739 -7.847 1.00 25.00 H new ATOM 0 HB2 ARG A 40 9.046 3.142 -10.265 1.00 25.00 H new ATOM 0 HB3 ARG A 40 8.010 1.759 -9.973 1.00 25.00 H new ATOM 0 HG2 ARG A 40 6.631 3.616 -9.486 1.00 25.00 H new ATOM 0 HG3 ARG A 40 7.124 3.042 -7.906 1.00 25.00 H new ATOM 0 HD2 ARG A 40 8.184 4.988 -7.432 1.00 25.00 H new ATOM 0 HD3 ARG A 40 9.072 4.954 -8.942 1.00 25.00 H new ATOM 0 HE ARG A 40 6.248 5.674 -9.257 1.00 25.00 H new ATOM 0 HH11 ARG A 40 9.467 7.033 -8.552 1.00 25.00 H new ATOM 0 HH12 ARG A 40 9.000 8.622 -9.168 1.00 25.00 H new ATOM 0 HH21 ARG A 40 5.775 7.669 -10.033 1.00 25.00 H new ATOM 0 HH22 ARG A 40 6.969 8.970 -9.981 1.00 25.00 H new ATOM 626 N GLY A 41 8.551 1.383 -6.452 1.00 25.00 N ATOM 627 CA GLY A 41 7.807 0.550 -5.534 1.00 25.00 C ATOM 628 C GLY A 41 6.996 1.438 -4.621 1.00 25.00 C ATOM 629 O GLY A 41 7.175 2.654 -4.627 1.00 25.00 O ATOM 0 H GLY A 41 8.762 2.316 -6.097 1.00 25.00 H new ATOM 0 HA2 GLY A 41 7.152 -0.126 -6.084 1.00 25.00 H new ATOM 0 HA3 GLY A 41 8.487 -0.070 -4.951 1.00 25.00 H new ATOM 633 N ILE A 42 6.132 0.836 -3.821 1.00 25.00 N ATOM 634 CA ILE A 42 5.277 1.575 -2.889 1.00 25.00 C ATOM 635 C ILE A 42 6.114 2.398 -1.888 1.00 25.00 C ATOM 636 O ILE A 42 5.737 3.501 -1.509 1.00 25.00 O ATOM 637 CB ILE A 42 4.293 0.582 -2.167 1.00 25.00 C ATOM 638 CG1 ILE A 42 3.319 1.320 -1.236 1.00 25.00 C ATOM 639 CG2 ILE A 42 5.062 -0.486 -1.360 1.00 25.00 C ATOM 640 CD1 ILE A 42 2.129 1.938 -1.929 1.00 25.00 C ATOM 0 H ILE A 42 5.999 -0.175 -3.794 1.00 25.00 H new ATOM 0 HA ILE A 42 4.680 2.293 -3.451 1.00 25.00 H new ATOM 0 HB ILE A 42 3.719 0.090 -2.952 1.00 25.00 H new ATOM 0 HG12 ILE A 42 2.960 0.621 -0.481 1.00 25.00 H new ATOM 0 HG13 ILE A 42 3.864 2.104 -0.711 1.00 25.00 H new ATOM 0 HG21 ILE A 42 4.352 -1.156 -0.874 1.00 25.00 H new ATOM 0 HG22 ILE A 42 5.701 -1.060 -2.032 1.00 25.00 H new ATOM 0 HG23 ILE A 42 5.677 0.002 -0.604 1.00 25.00 H new ATOM 0 HD11 ILE A 42 1.498 2.437 -1.193 1.00 25.00 H new ATOM 0 HD12 ILE A 42 2.473 2.665 -2.664 1.00 25.00 H new ATOM 0 HD13 ILE A 42 1.555 1.159 -2.431 1.00 25.00 H new ATOM 652 N VAL A 43 7.287 1.894 -1.509 1.00 25.00 N ATOM 653 CA VAL A 43 8.148 2.620 -0.575 1.00 25.00 C ATOM 654 C VAL A 43 8.620 3.941 -1.193 1.00 25.00 C ATOM 655 O VAL A 43 8.696 4.957 -0.520 1.00 25.00 O ATOM 656 CB VAL A 43 9.362 1.729 -0.104 1.00 25.00 C ATOM 657 CG1 VAL A 43 10.371 1.470 -1.235 1.00 25.00 C ATOM 658 CG2 VAL A 43 10.072 2.370 1.097 1.00 25.00 C ATOM 0 H VAL A 43 7.660 1.000 -1.828 1.00 25.00 H new ATOM 0 HA VAL A 43 7.563 2.858 0.314 1.00 25.00 H new ATOM 0 HB VAL A 43 8.949 0.766 0.194 1.00 25.00 H new ATOM 0 HG11 VAL A 43 11.187 0.853 -0.860 1.00 25.00 H new ATOM 0 HG12 VAL A 43 9.873 0.954 -2.056 1.00 25.00 H new ATOM 0 HG13 VAL A 43 10.769 2.420 -1.592 1.00 25.00 H new ATOM 0 HG21 VAL A 43 10.906 1.739 1.406 1.00 25.00 H new ATOM 0 HG22 VAL A 43 10.446 3.354 0.816 1.00 25.00 H new ATOM 0 HG23 VAL A 43 9.369 2.472 1.924 1.00 25.00 H new ATOM 668 N GLU A 44 8.869 3.952 -2.490 1.00 25.00 N ATOM 669 CA GLU A 44 9.292 5.166 -3.153 1.00 25.00 C ATOM 670 C GLU A 44 8.194 6.204 -3.151 1.00 25.00 C ATOM 671 O GLU A 44 8.448 7.398 -3.057 1.00 25.00 O ATOM 672 CB GLU A 44 9.673 4.838 -4.587 1.00 25.00 C ATOM 673 CG GLU A 44 10.791 5.675 -5.080 1.00 25.00 C ATOM 674 CD GLU A 44 10.993 5.512 -6.572 1.00 25.00 C ATOM 675 OE1 GLU A 44 11.310 4.384 -7.005 1.00 25.00 O ATOM 676 OE2 GLU A 44 10.716 6.470 -7.329 1.00 25.00 O ATOM 0 H GLU A 44 8.786 3.138 -3.099 1.00 25.00 H new ATOM 0 HA GLU A 44 10.147 5.576 -2.615 1.00 25.00 H new ATOM 0 HB2 GLU A 44 9.953 3.787 -4.654 1.00 25.00 H new ATOM 0 HB3 GLU A 44 8.806 4.979 -5.232 1.00 25.00 H new ATOM 0 HG2 GLU A 44 10.591 6.722 -4.851 1.00 25.00 H new ATOM 0 HG3 GLU A 44 11.708 5.404 -4.556 1.00 25.00 H new ATOM 683 N GLU A 45 6.965 5.747 -3.277 1.00 25.00 N ATOM 684 CA GLU A 45 5.856 6.665 -3.419 1.00 25.00 C ATOM 685 C GLU A 45 5.230 7.113 -2.098 1.00 25.00 C ATOM 686 O GLU A 45 4.627 8.174 -2.074 1.00 25.00 O ATOM 687 CB GLU A 45 4.817 6.080 -4.377 1.00 25.00 C ATOM 688 CG GLU A 45 5.450 5.823 -5.764 1.00 25.00 C ATOM 689 CD GLU A 45 4.444 5.610 -6.859 1.00 25.00 C ATOM 690 OE1 GLU A 45 4.637 4.884 -7.787 1.00 25.00 O ATOM 691 OE2 GLU A 45 3.411 6.394 -6.793 1.00 25.00 O ATOM 0 H GLU A 45 6.712 4.759 -3.284 1.00 25.00 H new ATOM 0 HA GLU A 45 6.264 7.582 -3.844 1.00 25.00 H new ATOM 0 HB2 GLU A 45 4.423 5.148 -3.972 1.00 25.00 H new ATOM 0 HB3 GLU A 45 3.976 6.766 -4.475 1.00 25.00 H new ATOM 0 HG2 GLU A 45 6.085 6.670 -6.026 1.00 25.00 H new ATOM 0 HG3 GLU A 45 6.096 4.947 -5.702 1.00 25.00 H new ATOM 698 N CYS A 46 5.409 6.358 -1.012 1.00 25.00 N ATOM 699 CA CYS A 46 4.855 6.763 0.296 1.00 25.00 C ATOM 700 C CYS A 46 5.860 6.970 1.445 1.00 25.00 C ATOM 701 O CYS A 46 5.495 7.531 2.474 1.00 25.00 O ATOM 702 CB CYS A 46 3.756 5.801 0.751 1.00 25.00 C ATOM 703 SG CYS A 46 2.475 6.706 1.686 1.00 25.00 S ATOM 0 H CYS A 46 5.923 5.477 -1.003 1.00 25.00 H new ATOM 0 HA CYS A 46 4.456 7.756 0.092 1.00 25.00 H new ATOM 0 HB2 CYS A 46 3.308 5.313 -0.115 1.00 25.00 H new ATOM 0 HB3 CYS A 46 4.185 5.016 1.374 1.00 25.00 H new ATOM 708 N CYS A 47 7.115 6.571 1.273 1.00 25.00 N ATOM 709 CA CYS A 47 8.155 6.863 2.273 1.00 25.00 C ATOM 710 C CYS A 47 9.041 8.002 1.770 1.00 25.00 C ATOM 711 O CYS A 47 9.454 8.862 2.542 1.00 25.00 O ATOM 712 CB CYS A 47 9.010 5.620 2.555 1.00 25.00 C ATOM 713 SG CYS A 47 10.265 5.848 3.858 1.00 25.00 S ATOM 0 H CYS A 47 7.443 6.049 0.461 1.00 25.00 H new ATOM 0 HA CYS A 47 7.670 7.159 3.203 1.00 25.00 H new ATOM 0 HB2 CYS A 47 8.352 4.799 2.841 1.00 25.00 H new ATOM 0 HB3 CYS A 47 9.511 5.322 1.634 1.00 25.00 H new ATOM 718 N PHE A 48 9.330 8.011 0.471 1.00 25.00 N ATOM 719 CA PHE A 48 10.187 9.045 -0.109 1.00 25.00 C ATOM 720 C PHE A 48 9.361 10.142 -0.789 1.00 25.00 C ATOM 721 O PHE A 48 9.850 11.226 -1.108 1.00 25.00 O ATOM 722 CB PHE A 48 11.159 8.411 -1.103 1.00 25.00 C ATOM 723 CG PHE A 48 11.952 7.246 -0.531 1.00 25.00 C ATOM 724 CD1 PHE A 48 12.339 7.214 0.827 1.00 25.00 C ATOM 725 CD2 PHE A 48 12.298 6.162 -1.354 1.00 25.00 C ATOM 726 CE1 PHE A 48 13.039 6.104 1.347 1.00 25.00 C ATOM 727 CE2 PHE A 48 12.989 5.046 -0.838 1.00 25.00 C ATOM 728 CZ PHE A 48 13.360 5.013 0.513 1.00 25.00 C ATOM 0 H PHE A 48 8.987 7.320 -0.197 1.00 25.00 H new ATOM 0 HA PHE A 48 10.752 9.514 0.697 1.00 25.00 H new ATOM 0 HB2 PHE A 48 10.600 8.065 -1.973 1.00 25.00 H new ATOM 0 HB3 PHE A 48 11.854 9.174 -1.453 1.00 25.00 H new ATOM 0 HD1 PHE A 48 12.097 8.045 1.473 1.00 25.00 H new ATOM 0 HD2 PHE A 48 12.030 6.183 -2.400 1.00 25.00 H new ATOM 0 HE1 PHE A 48 13.330 6.090 2.387 1.00 25.00 H new ATOM 0 HE2 PHE A 48 13.232 4.216 -1.485 1.00 25.00 H new ATOM 0 HZ PHE A 48 13.887 4.159 0.912 1.00 25.00 H new ATOM 738 N ARG A 49 8.083 9.852 -0.938 1.00 25.00 N ATOM 739 CA ARG A 49 7.061 10.820 -1.335 1.00 25.00 C ATOM 740 C ARG A 49 5.937 10.577 -0.345 1.00 25.00 C ATOM 741 O ARG A 49 6.047 9.673 0.455 1.00 25.00 O ATOM 742 CB ARG A 49 6.603 10.604 -2.775 1.00 25.00 C ATOM 743 CG ARG A 49 7.450 11.357 -3.790 1.00 25.00 C ATOM 744 CD ARG A 49 6.649 11.640 -5.049 1.00 25.00 C ATOM 745 NE ARG A 49 7.294 12.671 -5.880 1.00 25.00 N ATOM 746 CZ ARG A 49 6.724 13.288 -6.916 1.00 25.00 C ATOM 747 NH1 ARG A 49 5.506 13.006 -7.320 1.00 25.00 N ATOM 748 NH2 ARG A 49 7.394 14.208 -7.555 1.00 25.00 N ATOM 0 H ARG A 49 7.710 8.915 -0.784 1.00 25.00 H new ATOM 0 HA ARG A 49 7.426 11.847 -1.314 1.00 25.00 H new ATOM 0 HB2 ARG A 49 6.634 9.539 -3.004 1.00 25.00 H new ATOM 0 HB3 ARG A 49 5.564 10.921 -2.871 1.00 25.00 H new ATOM 0 HG2 ARG A 49 7.800 12.294 -3.356 1.00 25.00 H new ATOM 0 HG3 ARG A 49 8.335 10.771 -4.039 1.00 25.00 H new ATOM 0 HD2 ARG A 49 6.540 10.722 -5.626 1.00 25.00 H new ATOM 0 HD3 ARG A 49 5.645 11.966 -4.777 1.00 25.00 H new ATOM 0 HE ARG A 49 8.251 12.934 -5.645 1.00 25.00 H new ATOM 0 HH11 ARG A 49 4.961 12.292 -6.837 1.00 25.00 H new ATOM 0 HH12 ARG A 49 5.106 13.501 -8.117 1.00 25.00 H new ATOM 0 HH21 ARG A 49 8.341 14.447 -7.260 1.00 25.00 H new ATOM 0 HH22 ARG A 49 6.971 14.688 -8.349 1.00 25.00 H new ATOM 762 N SER A 50 4.887 11.391 -0.367 1.00 25.00 N ATOM 763 CA SER A 50 3.818 11.319 0.642 1.00 25.00 C ATOM 764 C SER A 50 2.643 10.367 0.377 1.00 25.00 C ATOM 765 O SER A 50 1.895 10.058 1.292 1.00 25.00 O ATOM 766 CB SER A 50 3.256 12.729 0.792 1.00 25.00 C ATOM 767 OG SER A 50 4.317 13.664 0.891 1.00 25.00 O ATOM 0 H SER A 50 4.747 12.114 -1.073 1.00 25.00 H new ATOM 0 HA SER A 50 4.295 10.906 1.531 1.00 25.00 H new ATOM 0 HB2 SER A 50 2.625 12.971 -0.063 1.00 25.00 H new ATOM 0 HB3 SER A 50 2.626 12.786 1.679 1.00 25.00 H new ATOM 0 HG SER A 50 3.949 14.567 0.985 1.00 25.00 H new ATOM 773 N CYS A 51 2.481 9.965 -0.881 1.00 25.00 N ATOM 774 CA CYS A 51 1.346 9.156 -1.382 1.00 25.00 C ATOM 775 C CYS A 51 -0.066 9.595 -0.963 1.00 25.00 C ATOM 776 O CYS A 51 -0.273 10.671 -0.393 1.00 25.00 O ATOM 777 CB CYS A 51 1.560 7.647 -1.115 1.00 25.00 C ATOM 778 SG CYS A 51 0.893 6.909 0.420 1.00 25.00 S ATOM 0 H CYS A 51 3.153 10.195 -1.613 1.00 25.00 H new ATOM 0 HA CYS A 51 1.365 9.352 -2.454 1.00 25.00 H new ATOM 0 HB2 CYS A 51 1.131 7.101 -1.955 1.00 25.00 H new ATOM 0 HB3 CYS A 51 2.634 7.460 -1.129 1.00 25.00 H new ATOM 783 N ASP A 52 -1.040 8.772 -1.323 1.00 25.00 N ATOM 784 CA ASP A 52 -2.447 9.000 -1.023 1.00 25.00 C ATOM 785 C ASP A 52 -3.082 7.623 -0.971 1.00 25.00 C ATOM 786 O ASP A 52 -2.475 6.635 -1.403 1.00 25.00 O ATOM 787 CB ASP A 52 -3.131 9.837 -2.105 1.00 25.00 C ATOM 788 CG ASP A 52 -3.093 9.172 -3.451 1.00 25.00 C ATOM 789 OD1 ASP A 52 -4.068 8.467 -3.774 1.00 25.00 O ATOM 790 OD2 ASP A 52 -2.090 9.309 -4.177 1.00 25.00 O ATOM 0 H ASP A 52 -0.872 7.910 -1.842 1.00 25.00 H new ATOM 0 HA ASP A 52 -2.554 9.550 -0.088 1.00 25.00 H new ATOM 0 HB2 ASP A 52 -4.168 10.017 -1.821 1.00 25.00 H new ATOM 0 HB3 ASP A 52 -2.645 10.810 -2.170 1.00 25.00 H new ATOM 795 N LEU A 53 -4.288 7.560 -0.432 1.00 25.00 N ATOM 796 CA LEU A 53 -4.997 6.297 -0.243 1.00 25.00 C ATOM 797 C LEU A 53 -5.334 5.587 -1.552 1.00 25.00 C ATOM 798 O LEU A 53 -5.306 4.357 -1.616 1.00 25.00 O ATOM 799 CB LEU A 53 -6.295 6.581 0.522 1.00 25.00 C ATOM 800 CG LEU A 53 -7.136 5.363 0.947 1.00 25.00 C ATOM 801 CD1 LEU A 53 -6.361 4.431 1.873 1.00 25.00 C ATOM 802 CD2 LEU A 53 -8.405 5.847 1.650 1.00 25.00 C ATOM 0 H LEU A 53 -4.806 8.379 -0.112 1.00 25.00 H new ATOM 0 HA LEU A 53 -4.335 5.632 0.312 1.00 25.00 H new ATOM 0 HB2 LEU A 53 -6.043 7.148 1.418 1.00 25.00 H new ATOM 0 HB3 LEU A 53 -6.920 7.225 -0.097 1.00 25.00 H new ATOM 0 HG LEU A 53 -7.391 4.800 0.049 1.00 25.00 H new ATOM 0 HD11 LEU A 53 -6.991 3.585 2.149 1.00 25.00 H new ATOM 0 HD12 LEU A 53 -5.470 4.068 1.361 1.00 25.00 H new ATOM 0 HD13 LEU A 53 -6.067 4.973 2.772 1.00 25.00 H new ATOM 0 HD21 LEU A 53 -9.004 4.988 1.953 1.00 25.00 H new ATOM 0 HD22 LEU A 53 -8.134 6.429 2.531 1.00 25.00 H new ATOM 0 HD23 LEU A 53 -8.984 6.470 0.968 1.00 25.00 H new ATOM 814 N ALA A 54 -5.684 6.346 -2.582 1.00 25.00 N ATOM 815 CA ALA A 54 -6.146 5.736 -3.831 1.00 25.00 C ATOM 816 C ALA A 54 -4.968 5.042 -4.515 1.00 25.00 C ATOM 817 O ALA A 54 -5.074 3.906 -4.961 1.00 25.00 O ATOM 818 CB ALA A 54 -6.770 6.787 -4.754 1.00 25.00 C ATOM 0 H ALA A 54 -5.660 7.366 -2.584 1.00 25.00 H new ATOM 0 HA ALA A 54 -6.917 4.999 -3.607 1.00 25.00 H new ATOM 0 HB1 ALA A 54 -7.105 6.310 -5.675 1.00 25.00 H new ATOM 0 HB2 ALA A 54 -7.621 7.250 -4.255 1.00 25.00 H new ATOM 0 HB3 ALA A 54 -6.028 7.550 -4.990 1.00 25.00 H new ATOM 824 N LEU A 55 -3.831 5.718 -4.539 1.00 25.00 N ATOM 825 CA LEU A 55 -2.599 5.153 -5.078 1.00 25.00 C ATOM 826 C LEU A 55 -2.198 3.920 -4.286 1.00 25.00 C ATOM 827 O LEU A 55 -1.789 2.907 -4.851 1.00 25.00 O ATOM 828 CB LEU A 55 -1.493 6.208 -4.994 1.00 25.00 C ATOM 829 CG LEU A 55 -0.032 5.741 -4.955 1.00 25.00 C ATOM 830 CD1 LEU A 55 0.397 4.980 -6.199 1.00 25.00 C ATOM 831 CD2 LEU A 55 0.846 6.964 -4.767 1.00 25.00 C ATOM 0 H LEU A 55 -3.733 6.670 -4.187 1.00 25.00 H new ATOM 0 HA LEU A 55 -2.755 4.862 -6.117 1.00 25.00 H new ATOM 0 HB2 LEU A 55 -1.605 6.873 -5.850 1.00 25.00 H new ATOM 0 HB3 LEU A 55 -1.673 6.806 -4.100 1.00 25.00 H new ATOM 0 HG LEU A 55 0.073 5.040 -4.127 1.00 25.00 H new ATOM 0 HD11 LEU A 55 1.441 4.681 -6.101 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.225 4.093 -6.315 1.00 25.00 H new ATOM 0 HD13 LEU A 55 0.283 5.620 -7.074 1.00 25.00 H new ATOM 0 HD21 LEU A 55 1.892 6.660 -4.736 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.693 7.653 -5.598 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.584 7.460 -3.832 1.00 25.00 H new ATOM 843 N LEU A 56 -2.321 3.981 -2.975 1.00 25.00 N ATOM 844 CA LEU A 56 -1.928 2.858 -2.137 1.00 25.00 C ATOM 845 C LEU A 56 -2.740 1.605 -2.493 1.00 25.00 C ATOM 846 O LEU A 56 -2.205 0.496 -2.538 1.00 25.00 O ATOM 847 CB LEU A 56 -2.077 3.234 -0.661 1.00 25.00 C ATOM 848 CG LEU A 56 -1.220 2.385 0.287 1.00 25.00 C ATOM 849 CD1 LEU A 56 -0.710 3.260 1.424 1.00 25.00 C ATOM 850 CD2 LEU A 56 -1.983 1.208 0.847 1.00 25.00 C ATOM 0 H LEU A 56 -2.686 4.787 -2.467 1.00 25.00 H new ATOM 0 HA LEU A 56 -0.880 2.623 -2.320 1.00 25.00 H new ATOM 0 HB2 LEU A 56 -1.810 4.283 -0.535 1.00 25.00 H new ATOM 0 HB3 LEU A 56 -3.124 3.135 -0.375 1.00 25.00 H new ATOM 0 HG LEU A 56 -0.384 1.985 -0.286 1.00 25.00 H new ATOM 0 HD11 LEU A 56 -0.101 2.660 2.100 1.00 25.00 H new ATOM 0 HD12 LEU A 56 -0.108 4.072 1.016 1.00 25.00 H new ATOM 0 HD13 LEU A 56 -1.556 3.676 1.971 1.00 25.00 H new ATOM 0 HD21 LEU A 56 -1.335 0.637 1.512 1.00 25.00 H new ATOM 0 HD22 LEU A 56 -2.848 1.567 1.404 1.00 25.00 H new ATOM 0 HD23 LEU A 56 -2.317 0.569 0.030 1.00 25.00 H new ATOM 862 N GLU A 57 -4.010 1.803 -2.820 1.00 25.00 N ATOM 863 CA GLU A 57 -4.902 0.716 -3.229 1.00 25.00 C ATOM 864 C GLU A 57 -4.470 0.050 -4.541 1.00 25.00 C ATOM 865 O GLU A 57 -4.744 -1.119 -4.764 1.00 25.00 O ATOM 866 CB GLU A 57 -6.325 1.263 -3.372 1.00 25.00 C ATOM 867 CG GLU A 57 -7.405 0.198 -3.482 1.00 25.00 C ATOM 868 CD GLU A 57 -8.787 0.787 -3.550 1.00 25.00 C ATOM 869 OE1 GLU A 57 -9.416 1.115 -2.588 1.00 25.00 O ATOM 870 OE2 GLU A 57 -9.221 0.938 -4.761 1.00 25.00 O ATOM 0 H GLU A 57 -4.455 2.721 -2.811 1.00 25.00 H new ATOM 0 HA GLU A 57 -4.858 -0.052 -2.456 1.00 25.00 H new ATOM 0 HB2 GLU A 57 -6.544 1.897 -2.513 1.00 25.00 H new ATOM 0 HB3 GLU A 57 -6.369 1.899 -4.256 1.00 25.00 H new ATOM 0 HG2 GLU A 57 -7.226 -0.406 -4.372 1.00 25.00 H new ATOM 0 HG3 GLU A 57 -7.340 -0.471 -2.624 1.00 25.00 H new ATOM 878 N THR A 58 -3.779 0.780 -5.405 1.00 25.00 N ATOM 879 CA THR A 58 -3.370 0.211 -6.698 1.00 25.00 C ATOM 880 C THR A 58 -2.263 -0.841 -6.567 1.00 25.00 C ATOM 881 O THR A 58 -2.017 -1.601 -7.493 1.00 25.00 O ATOM 882 CB THR A 58 -2.912 1.294 -7.698 1.00 25.00 C ATOM 883 OG1 THR A 58 -1.676 1.873 -7.271 1.00 25.00 O ATOM 884 CG2 THR A 58 -3.970 2.393 -7.820 1.00 25.00 C ATOM 0 H THR A 58 -3.491 1.746 -5.248 1.00 25.00 H new ATOM 0 HA THR A 58 -4.267 -0.276 -7.081 1.00 25.00 H new ATOM 0 HB THR A 58 -2.773 0.821 -8.670 1.00 25.00 H new ATOM 0 HG1 THR A 58 -1.845 2.503 -6.540 1.00 25.00 H new ATOM 0 HG21 THR A 58 -3.630 3.148 -8.529 1.00 25.00 H new ATOM 0 HG22 THR A 58 -4.906 1.959 -8.172 1.00 25.00 H new ATOM 0 HG23 THR A 58 -4.128 2.855 -6.846 1.00 25.00 H new ATOM 892 N TYR A 59 -1.624 -0.898 -5.405 1.00 25.00 N ATOM 893 CA TYR A 59 -0.603 -1.915 -5.143 1.00 25.00 C ATOM 894 C TYR A 59 -1.225 -3.220 -4.639 1.00 25.00 C ATOM 895 O TYR A 59 -0.506 -4.169 -4.315 1.00 25.00 O ATOM 896 CB TYR A 59 0.436 -1.384 -4.148 1.00 25.00 C ATOM 897 CG TYR A 59 1.513 -0.579 -4.837 1.00 25.00 C ATOM 898 CD1 TYR A 59 1.364 0.805 -5.050 1.00 25.00 C ATOM 899 CD2 TYR A 59 2.690 -1.211 -5.301 1.00 25.00 C ATOM 900 CE1 TYR A 59 2.377 1.553 -5.714 1.00 25.00 C ATOM 901 CE2 TYR A 59 3.699 -0.470 -5.973 1.00 25.00 C ATOM 902 CZ TYR A 59 3.530 0.908 -6.170 1.00 25.00 C ATOM 903 OH TYR A 59 4.505 1.629 -6.821 1.00 25.00 O ATOM 0 H TYR A 59 -1.791 -0.257 -4.630 1.00 25.00 H new ATOM 0 HA TYR A 59 -0.101 -2.137 -6.085 1.00 25.00 H new ATOM 0 HB2 TYR A 59 -0.060 -0.764 -3.401 1.00 25.00 H new ATOM 0 HB3 TYR A 59 0.891 -2.220 -3.617 1.00 25.00 H new ATOM 0 HD1 TYR A 59 0.471 1.305 -4.706 1.00 25.00 H new ATOM 0 HD2 TYR A 59 2.824 -2.271 -5.142 1.00 25.00 H new ATOM 0 HE1 TYR A 59 2.255 2.615 -5.865 1.00 25.00 H new ATOM 0 HE2 TYR A 59 4.590 -0.965 -6.330 1.00 25.00 H new ATOM 0 HH TYR A 59 5.241 1.032 -7.072 1.00 25.00 H new ATOM 913 N CYS A 60 -2.552 -3.289 -4.627 1.00 25.00 N ATOM 914 CA CYS A 60 -3.265 -4.528 -4.312 1.00 25.00 C ATOM 915 C CYS A 60 -2.936 -5.624 -5.319 1.00 25.00 C ATOM 916 O CYS A 60 -2.619 -5.365 -6.481 1.00 25.00 O ATOM 917 CB CYS A 60 -4.777 -4.299 -4.392 1.00 25.00 C ATOM 918 SG CYS A 60 -5.564 -3.854 -2.819 1.00 25.00 S ATOM 0 H CYS A 60 -3.161 -2.497 -4.833 1.00 25.00 H new ATOM 0 HA CYS A 60 -2.958 -4.827 -3.310 1.00 25.00 H new ATOM 0 HB2 CYS A 60 -4.973 -3.508 -5.116 1.00 25.00 H new ATOM 0 HB3 CYS A 60 -5.248 -5.205 -4.774 1.00 25.00 H new ATOM 923 N ALA A 61 -3.090 -6.864 -4.885 1.00 25.00 N ATOM 924 CA ALA A 61 -3.016 -7.990 -5.796 1.00 25.00 C ATOM 925 C ALA A 61 -4.444 -8.316 -6.237 1.00 25.00 C ATOM 926 O ALA A 61 -5.392 -8.079 -5.496 1.00 25.00 O ATOM 927 CB ALA A 61 -2.376 -9.198 -5.117 1.00 25.00 C ATOM 0 H ALA A 61 -3.266 -7.114 -3.912 1.00 25.00 H new ATOM 0 HA ALA A 61 -2.396 -7.740 -6.657 1.00 25.00 H new ATOM 0 HB1 ALA A 61 -2.332 -10.030 -5.820 1.00 25.00 H new ATOM 0 HB2 ALA A 61 -1.367 -8.942 -4.794 1.00 25.00 H new ATOM 0 HB3 ALA A 61 -2.972 -9.487 -4.251 1.00 25.00 H new ATOM 933 N THR A 62 -4.548 -8.871 -7.439 1.00 25.00 N ATOM 934 CA THR A 62 -5.810 -9.261 -8.109 1.00 25.00 C ATOM 935 C THR A 62 -6.703 -8.063 -8.510 1.00 25.00 C ATOM 936 O THR A 62 -6.683 -7.009 -7.878 1.00 25.00 O ATOM 937 CB THR A 62 -6.648 -10.304 -7.285 1.00 25.00 C ATOM 938 OG1 THR A 62 -7.327 -9.665 -6.206 1.00 25.00 O ATOM 939 CG2 THR A 62 -5.759 -11.410 -6.711 1.00 25.00 C ATOM 0 H THR A 62 -3.727 -9.076 -8.008 1.00 25.00 H new ATOM 0 HA THR A 62 -5.478 -9.741 -9.030 1.00 25.00 H new ATOM 0 HB THR A 62 -7.370 -10.745 -7.972 1.00 25.00 H new ATOM 0 HG1 THR A 62 -6.868 -8.829 -5.980 1.00 25.00 H new ATOM 0 HG21 THR A 62 -6.372 -12.113 -6.147 1.00 25.00 H new ATOM 0 HG22 THR A 62 -5.260 -11.935 -7.525 1.00 25.00 H new ATOM 0 HG23 THR A 62 -5.011 -10.970 -6.051 1.00 25.00 H new ATOM 947 N PRO A 63 -7.449 -8.198 -9.625 1.00 25.00 N ATOM 948 CA PRO A 63 -8.266 -7.060 -10.064 1.00 25.00 C ATOM 949 C PRO A 63 -9.564 -6.899 -9.269 1.00 25.00 C ATOM 950 O PRO A 63 -10.005 -7.809 -8.570 1.00 25.00 O ATOM 951 CB PRO A 63 -8.570 -7.412 -11.523 1.00 25.00 C ATOM 952 CG PRO A 63 -8.656 -8.888 -11.515 1.00 25.00 C ATOM 953 CD PRO A 63 -7.572 -9.334 -10.557 1.00 25.00 C ATOM 0 HA PRO A 63 -7.749 -6.111 -9.922 1.00 25.00 H new ATOM 0 HB2 PRO A 63 -9.502 -6.958 -11.859 1.00 25.00 H new ATOM 0 HB3 PRO A 63 -7.785 -7.060 -12.192 1.00 25.00 H new ATOM 0 HG2 PRO A 63 -9.639 -9.225 -11.185 1.00 25.00 H new ATOM 0 HG3 PRO A 63 -8.496 -9.299 -12.512 1.00 25.00 H new ATOM 0 HD2 PRO A 63 -7.848 -10.252 -10.037 1.00 25.00 H new ATOM 0 HD3 PRO A 63 -6.634 -9.531 -11.076 1.00 25.00 H new ATOM 961 N ALA A 64 -10.185 -5.738 -9.415 1.00 25.00 N ATOM 962 CA ALA A 64 -11.459 -5.454 -8.765 1.00 25.00 C ATOM 963 C ALA A 64 -12.598 -6.179 -9.488 1.00 25.00 C ATOM 964 O ALA A 64 -12.477 -6.552 -10.658 1.00 25.00 O ATOM 965 CB ALA A 64 -11.711 -3.939 -8.748 1.00 25.00 C ATOM 0 H ALA A 64 -9.825 -4.971 -9.982 1.00 25.00 H new ATOM 0 HA ALA A 64 -11.420 -5.815 -7.737 1.00 25.00 H new ATOM 0 HB1 ALA A 64 -12.664 -3.734 -8.261 1.00 25.00 H new ATOM 0 HB2 ALA A 64 -10.910 -3.443 -8.200 1.00 25.00 H new ATOM 0 HB3 ALA A 64 -11.738 -3.563 -9.771 1.00 25.00 H new ATOM 971 N LYS A 65 -13.715 -6.341 -8.789 1.00 25.00 N ATOM 972 CA LYS A 65 -14.912 -6.965 -9.362 1.00 25.00 C ATOM 973 C LYS A 65 -15.727 -5.938 -10.140 1.00 25.00 C ATOM 974 O LYS A 65 -15.670 -4.746 -9.855 1.00 25.00 O ATOM 975 CB LYS A 65 -15.796 -7.511 -8.251 1.00 25.00 C ATOM 976 CG LYS A 65 -15.173 -8.640 -7.422 1.00 25.00 C ATOM 977 CD LYS A 65 -16.044 -8.930 -6.201 1.00 25.00 C ATOM 978 CE LYS A 65 -17.380 -9.585 -6.579 1.00 25.00 C ATOM 979 NZ LYS A 65 -18.415 -9.336 -5.519 1.00 25.00 N ATOM 0 H LYS A 65 -13.822 -6.048 -7.818 1.00 25.00 H new ATOM 0 HA LYS A 65 -14.587 -7.768 -10.024 1.00 25.00 H new ATOM 0 HB2 LYS A 65 -16.060 -6.692 -7.582 1.00 25.00 H new ATOM 0 HB3 LYS A 65 -16.725 -7.874 -8.692 1.00 25.00 H new ATOM 0 HG2 LYS A 65 -15.075 -9.539 -8.031 1.00 25.00 H new ATOM 0 HG3 LYS A 65 -14.169 -8.359 -7.105 1.00 25.00 H new ATOM 0 HD2 LYS A 65 -15.502 -9.584 -5.518 1.00 25.00 H new ATOM 0 HD3 LYS A 65 -16.237 -8.000 -5.666 1.00 25.00 H new ATOM 0 HE2 LYS A 65 -17.727 -9.189 -7.533 1.00 25.00 H new ATOM 0 HE3 LYS A 65 -17.240 -10.658 -6.712 1.00 25.00 H new ATOM 0 HZ1 LYS A 65 -19.124 -10.096 -5.541 1.00 25.00 H new ATOM 0 HZ2 LYS A 65 -17.958 -9.316 -4.585 1.00 25.00 H new ATOM 0 HZ3 LYS A 65 -18.881 -8.423 -5.696 1.00 25.00 H new ATOM 993 N SER A 66 -16.562 -6.411 -11.051 1.00 25.00 N ATOM 994 CA SER A 66 -17.478 -5.547 -11.800 1.00 25.00 C ATOM 995 C SER A 66 -18.779 -5.334 -11.024 1.00 25.00 C ATOM 996 O SER A 66 -19.850 -5.753 -11.446 1.00 25.00 O ATOM 997 CB SER A 66 -17.780 -6.195 -13.147 1.00 25.00 C ATOM 998 OG SER A 66 -18.237 -7.526 -12.959 1.00 25.00 O ATOM 0 H SER A 66 -16.629 -7.399 -11.296 1.00 25.00 H new ATOM 0 HA SER A 66 -17.008 -4.575 -11.950 1.00 25.00 H new ATOM 0 HB2 SER A 66 -18.535 -5.615 -13.677 1.00 25.00 H new ATOM 0 HB3 SER A 66 -16.884 -6.195 -13.768 1.00 25.00 H new ATOM 0 HG SER A 66 -19.077 -7.515 -12.454 1.00 25.00 H new ATOM 1004 N GLU A 67 -18.681 -4.706 -9.847 1.00 25.00 N ATOM 1005 CA GLU A 67 -19.851 -4.478 -8.980 1.00 25.00 C ATOM 1006 C GLU A 67 -20.949 -3.614 -9.650 1.00 25.00 C ATOM 1007 O GLU A 67 -20.485 -2.637 -10.371 1.00 25.00 O ATOM 1008 CB GLU A 67 -19.427 -3.860 -7.635 1.00 25.00 C ATOM 1009 CG GLU A 67 -19.871 -4.741 -6.455 1.00 25.00 C ATOM 1010 CD GLU A 67 -19.048 -6.002 -6.355 1.00 25.00 C ATOM 1011 OE1 GLU A 67 -17.868 -5.923 -6.108 1.00 25.00 O ATOM 1012 OE2 GLU A 67 -19.612 -7.066 -6.505 1.00 25.00 O ATOM 0 H GLU A 67 -17.805 -4.345 -9.470 1.00 25.00 H new ATOM 0 HA GLU A 67 -20.291 -5.459 -8.801 1.00 25.00 H new ATOM 0 HB2 GLU A 67 -18.344 -3.737 -7.613 1.00 25.00 H new ATOM 0 HB3 GLU A 67 -19.863 -2.866 -7.535 1.00 25.00 H new ATOM 0 HG2 GLU A 67 -19.784 -4.176 -5.527 1.00 25.00 H new ATOM 0 HG3 GLU A 67 -20.923 -5.002 -6.572 1.00 25.00 H new TER 1019 GLU A 67