USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 488 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 THR OG1 : rot -70:sc= 1.85 USER MOD Set 1.2: A 51 THR OG1 : rot -85:sc= 1 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0536 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0342 USER MOD Single : A 20 THR OG1 : rot -100:sc= 0.0695 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0572 USER MOD Single : A 37 MET CE :methyl -170:sc= -1.04 (180deg=-1.48) USER MOD Single : A 38 SER OG : rot 93:sc= 0.0735 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.44) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 57:sc= 0.405 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -129:sc= 0.978 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN :FLIP amide:sc= -1.15 F(o=-1.9,f=-1.2) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.530 -7.691 -15.659 1.00 0.00 N ATOM 2 CA GLY A 1 -15.416 -7.351 -14.794 1.00 0.00 C ATOM 3 C GLY A 1 -15.784 -7.407 -13.324 1.00 0.00 C ATOM 4 O GLY A 1 -16.798 -7.998 -12.954 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.228 -8.409 -16.348 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.312 -8.068 -15.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.850 -6.840 -16.163 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.590 -8.036 -14.985 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.063 -6.349 -15.039 1.00 0.00 H new ATOM 8 N SER A 2 -14.956 -6.794 -12.485 1.00 0.00 N ATOM 9 CA SER A 2 -15.197 -6.782 -11.047 1.00 0.00 C ATOM 10 C SER A 2 -16.027 -5.566 -10.645 1.00 0.00 C ATOM 11 O SER A 2 -15.596 -4.425 -10.808 1.00 0.00 O ATOM 12 CB SER A 2 -13.869 -6.780 -10.286 1.00 0.00 C ATOM 13 OG SER A 2 -14.079 -6.607 -8.895 1.00 0.00 O ATOM 0 H SER A 2 -14.113 -6.299 -12.776 1.00 0.00 H new ATOM 0 HA SER A 2 -15.755 -7.683 -10.790 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.343 -7.718 -10.464 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.231 -5.980 -10.663 1.00 0.00 H new ATOM 0 HG SER A 2 -13.216 -6.611 -8.431 1.00 0.00 H new ATOM 19 N SER A 3 -17.221 -5.821 -10.119 1.00 0.00 N ATOM 20 CA SER A 3 -18.115 -4.749 -9.698 1.00 0.00 C ATOM 21 C SER A 3 -17.878 -4.388 -8.234 1.00 0.00 C ATOM 22 O SER A 3 -18.620 -4.815 -7.350 1.00 0.00 O ATOM 23 CB SER A 3 -19.574 -5.162 -9.903 1.00 0.00 C ATOM 24 OG SER A 3 -19.786 -5.647 -11.218 1.00 0.00 O ATOM 0 H SER A 3 -17.591 -6.760 -9.974 1.00 0.00 H new ATOM 0 HA SER A 3 -17.904 -3.872 -10.310 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.842 -5.932 -9.180 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.226 -4.309 -9.717 1.00 0.00 H new ATOM 0 HG SER A 3 -20.725 -5.906 -11.324 1.00 0.00 H new ATOM 30 N GLY A 4 -16.838 -3.599 -7.987 1.00 0.00 N ATOM 31 CA GLY A 4 -16.520 -3.193 -6.630 1.00 0.00 C ATOM 32 C GLY A 4 -15.082 -3.495 -6.256 1.00 0.00 C ATOM 33 O GLY A 4 -14.625 -4.630 -6.387 1.00 0.00 O ATOM 0 H GLY A 4 -16.209 -3.233 -8.702 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.704 -2.124 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.188 -3.703 -5.936 1.00 0.00 H new ATOM 37 N SER A 5 -14.367 -2.475 -5.792 1.00 0.00 N ATOM 38 CA SER A 5 -12.971 -2.635 -5.403 1.00 0.00 C ATOM 39 C SER A 5 -12.849 -2.881 -3.902 1.00 0.00 C ATOM 40 O SER A 5 -12.682 -1.945 -3.120 1.00 0.00 O ATOM 41 CB SER A 5 -12.165 -1.396 -5.795 1.00 0.00 C ATOM 42 OG SER A 5 -11.635 -1.524 -7.103 1.00 0.00 O ATOM 0 H SER A 5 -14.731 -1.529 -5.676 1.00 0.00 H new ATOM 0 HA SER A 5 -12.571 -3.502 -5.929 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.802 -0.513 -5.742 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.353 -1.247 -5.083 1.00 0.00 H new ATOM 0 HG SER A 5 -11.126 -0.718 -7.330 1.00 0.00 H new ATOM 48 N SER A 6 -12.934 -4.148 -3.508 1.00 0.00 N ATOM 49 CA SER A 6 -12.838 -4.518 -2.101 1.00 0.00 C ATOM 50 C SER A 6 -11.408 -4.359 -1.593 1.00 0.00 C ATOM 51 O SER A 6 -10.628 -5.310 -1.591 1.00 0.00 O ATOM 52 CB SER A 6 -13.305 -5.961 -1.898 1.00 0.00 C ATOM 53 OG SER A 6 -13.248 -6.328 -0.530 1.00 0.00 O ATOM 0 H SER A 6 -13.069 -4.935 -4.143 1.00 0.00 H new ATOM 0 HA SER A 6 -13.484 -3.850 -1.531 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.325 -6.071 -2.265 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.680 -6.635 -2.485 1.00 0.00 H new ATOM 0 HG SER A 6 -13.553 -7.254 -0.427 1.00 0.00 H new ATOM 59 N GLY A 7 -11.070 -3.146 -1.164 1.00 0.00 N ATOM 60 CA GLY A 7 -9.735 -2.882 -0.661 1.00 0.00 C ATOM 61 C GLY A 7 -9.740 -1.952 0.536 1.00 0.00 C ATOM 62 O GLY A 7 -10.545 -1.023 0.607 1.00 0.00 O ATOM 0 H GLY A 7 -11.697 -2.342 -1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.262 -3.824 -0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.131 -2.444 -1.455 1.00 0.00 H new ATOM 66 N LYS A 8 -8.839 -2.202 1.481 1.00 0.00 N ATOM 67 CA LYS A 8 -8.742 -1.380 2.681 1.00 0.00 C ATOM 68 C LYS A 8 -7.914 -0.127 2.417 1.00 0.00 C ATOM 69 O LYS A 8 -7.050 -0.115 1.540 1.00 0.00 O ATOM 70 CB LYS A 8 -8.120 -2.184 3.825 1.00 0.00 C ATOM 71 CG LYS A 8 -9.133 -2.975 4.634 1.00 0.00 C ATOM 72 CD LYS A 8 -8.453 -3.901 5.628 1.00 0.00 C ATOM 73 CE LYS A 8 -8.164 -5.262 5.013 1.00 0.00 C ATOM 74 NZ LYS A 8 -9.350 -6.161 5.075 1.00 0.00 N ATOM 0 H LYS A 8 -8.166 -2.967 1.438 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.749 -1.075 2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.380 -2.871 3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.589 -1.503 4.490 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.791 -2.288 5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.760 -3.560 3.961 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.522 -3.449 5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.088 -4.024 6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.859 -5.134 3.974 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.328 -5.727 5.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.113 -7.078 4.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.626 -6.304 6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.140 -5.729 4.555 1.00 0.00 H new ATOM 88 N VAL A 9 -8.181 0.926 3.183 1.00 0.00 N ATOM 89 CA VAL A 9 -7.459 2.184 3.033 1.00 0.00 C ATOM 90 C VAL A 9 -6.550 2.441 4.230 1.00 0.00 C ATOM 91 O VAL A 9 -7.021 2.708 5.335 1.00 0.00 O ATOM 92 CB VAL A 9 -8.426 3.372 2.873 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.655 4.678 2.766 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.320 3.170 1.658 1.00 0.00 C ATOM 0 H VAL A 9 -8.892 0.933 3.914 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.853 2.095 2.131 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.060 3.424 3.758 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.355 5.506 2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.061 4.825 3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.995 4.641 1.899 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.997 4.018 1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.704 3.091 0.762 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.900 2.255 1.781 1.00 0.00 H new ATOM 104 N PHE A 10 -5.243 2.359 4.001 1.00 0.00 N ATOM 105 CA PHE A 10 -4.266 2.582 5.061 1.00 0.00 C ATOM 106 C PHE A 10 -3.544 3.912 4.864 1.00 0.00 C ATOM 107 O PHE A 10 -3.240 4.304 3.737 1.00 0.00 O ATOM 108 CB PHE A 10 -3.251 1.438 5.097 1.00 0.00 C ATOM 109 CG PHE A 10 -3.790 0.178 5.711 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.644 -0.647 4.996 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.442 -0.183 7.003 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.141 -1.807 5.559 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.937 -1.342 7.571 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.787 -2.156 6.847 1.00 0.00 C ATOM 0 H PHE A 10 -4.836 2.140 3.092 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.799 2.615 6.011 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.920 1.225 4.081 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.373 1.759 5.658 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.924 -0.380 3.988 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.776 0.448 7.573 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.806 -2.441 4.991 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.660 -1.611 8.580 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.174 -3.063 7.288 1.00 0.00 H new ATOM 124 N ARG A 11 -3.275 4.601 5.968 1.00 0.00 N ATOM 125 CA ARG A 11 -2.590 5.888 5.917 1.00 0.00 C ATOM 126 C ARG A 11 -1.157 5.761 6.424 1.00 0.00 C ATOM 127 O ARG A 11 -0.887 5.028 7.375 1.00 0.00 O ATOM 128 CB ARG A 11 -3.348 6.925 6.748 1.00 0.00 C ATOM 129 CG ARG A 11 -2.588 8.229 6.933 1.00 0.00 C ATOM 130 CD ARG A 11 -3.536 9.408 7.091 1.00 0.00 C ATOM 131 NE ARG A 11 -2.949 10.477 7.894 1.00 0.00 N ATOM 132 CZ ARG A 11 -3.472 11.695 7.991 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.587 11.995 7.339 1.00 0.00 N ATOM 134 NH2 ARG A 11 -2.880 12.615 8.742 1.00 0.00 N ATOM 0 H ARG A 11 -3.520 4.290 6.908 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.561 6.216 4.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.303 7.136 6.267 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.570 6.502 7.727 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.946 8.156 7.811 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.937 8.397 6.075 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.799 9.796 6.107 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.461 9.070 7.558 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.091 10.278 8.408 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.045 11.290 6.761 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.986 12.930 7.415 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.023 12.388 9.246 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.282 13.549 8.816 1.00 0.00 H new ATOM 148 N ALA A 12 -0.242 6.481 5.783 1.00 0.00 N ATOM 149 CA ALA A 12 1.163 6.451 6.170 1.00 0.00 C ATOM 150 C ALA A 12 1.415 7.328 7.391 1.00 0.00 C ATOM 151 O ALA A 12 1.415 8.557 7.296 1.00 0.00 O ATOM 152 CB ALA A 12 2.040 6.895 5.008 1.00 0.00 C ATOM 0 H ALA A 12 -0.449 7.092 4.993 1.00 0.00 H new ATOM 0 HA ALA A 12 1.420 5.425 6.433 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.087 6.868 5.311 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.890 6.225 4.162 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.773 7.911 4.718 1.00 0.00 H new ATOM 158 N LEU A 13 1.629 6.692 8.537 1.00 0.00 N ATOM 159 CA LEU A 13 1.882 7.415 9.778 1.00 0.00 C ATOM 160 C LEU A 13 3.092 8.333 9.637 1.00 0.00 C ATOM 161 O LEU A 13 3.169 9.379 10.282 1.00 0.00 O ATOM 162 CB LEU A 13 2.106 6.432 10.929 1.00 0.00 C ATOM 163 CG LEU A 13 0.965 5.452 11.205 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.424 4.350 12.148 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.238 6.184 11.784 1.00 0.00 C ATOM 0 H LEU A 13 1.632 5.677 8.633 1.00 0.00 H new ATOM 0 HA LEU A 13 1.007 8.027 9.996 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.009 5.858 10.720 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.295 7.004 11.837 1.00 0.00 H new ATOM 0 HG LEU A 13 0.668 4.995 10.261 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.599 3.662 12.333 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.255 3.807 11.697 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.748 4.790 13.091 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.041 5.471 11.974 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.046 6.669 12.718 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.582 6.937 11.075 1.00 0.00 H new ATOM 177 N TYR A 14 4.033 7.936 8.787 1.00 0.00 N ATOM 178 CA TYR A 14 5.239 8.723 8.561 1.00 0.00 C ATOM 179 C TYR A 14 5.870 8.378 7.216 1.00 0.00 C ATOM 180 O TYR A 14 5.578 7.336 6.627 1.00 0.00 O ATOM 181 CB TYR A 14 6.248 8.485 9.686 1.00 0.00 C ATOM 182 CG TYR A 14 5.605 8.186 11.022 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.244 6.889 11.366 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.358 9.200 11.939 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.656 6.611 12.585 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.772 8.931 13.161 1.00 0.00 C ATOM 187 CZ TYR A 14 4.423 7.635 13.479 1.00 0.00 C ATOM 188 OH TYR A 14 3.837 7.363 14.694 1.00 0.00 O ATOM 0 H TYR A 14 3.984 7.074 8.244 1.00 0.00 H new ATOM 0 HA TYR A 14 4.958 9.776 8.551 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.897 7.654 9.411 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.882 9.366 9.786 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.426 6.085 10.669 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.629 10.216 11.692 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.380 5.597 12.836 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.588 9.731 13.863 1.00 0.00 H new ATOM 0 HH TYR A 14 3.744 8.194 15.206 1.00 0.00 H new ATOM 198 N THR A 15 6.740 9.260 6.733 1.00 0.00 N ATOM 199 CA THR A 15 7.413 9.051 5.457 1.00 0.00 C ATOM 200 C THR A 15 8.310 7.820 5.505 1.00 0.00 C ATOM 201 O THR A 15 9.226 7.738 6.324 1.00 0.00 O ATOM 202 CB THR A 15 8.260 10.275 5.062 1.00 0.00 C ATOM 203 OG1 THR A 15 7.438 11.447 5.019 1.00 0.00 O ATOM 204 CG2 THR A 15 8.920 10.062 3.708 1.00 0.00 C ATOM 0 H THR A 15 6.995 10.126 7.207 1.00 0.00 H new ATOM 0 HA THR A 15 6.634 8.901 4.709 1.00 0.00 H new ATOM 0 HB THR A 15 9.040 10.407 5.812 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.985 12.221 4.769 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.513 10.940 3.450 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.568 9.187 3.753 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.153 9.907 2.950 1.00 0.00 H new ATOM 212 N PHE A 16 8.042 6.864 4.622 1.00 0.00 N ATOM 213 CA PHE A 16 8.826 5.635 4.563 1.00 0.00 C ATOM 214 C PHE A 16 9.623 5.560 3.264 1.00 0.00 C ATOM 215 O PHE A 16 9.189 6.064 2.229 1.00 0.00 O ATOM 216 CB PHE A 16 7.911 4.415 4.685 1.00 0.00 C ATOM 217 CG PHE A 16 8.584 3.122 4.322 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.481 2.524 5.192 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.320 2.506 3.109 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.102 1.335 4.860 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.937 1.316 2.773 1.00 0.00 C ATOM 222 CZ PHE A 16 9.830 0.730 3.649 1.00 0.00 C ATOM 0 H PHE A 16 7.288 6.916 3.937 1.00 0.00 H new ATOM 0 HA PHE A 16 9.526 5.640 5.398 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.542 4.348 5.709 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.043 4.556 4.042 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.697 2.992 6.141 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.625 2.961 2.419 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.800 0.879 5.547 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.721 0.844 1.826 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.314 -0.199 3.387 1.00 0.00 H new ATOM 232 N GLU A 17 10.790 4.927 3.329 1.00 0.00 N ATOM 233 CA GLU A 17 11.648 4.787 2.158 1.00 0.00 C ATOM 234 C GLU A 17 11.877 3.316 1.824 1.00 0.00 C ATOM 235 O GLU A 17 12.420 2.550 2.621 1.00 0.00 O ATOM 236 CB GLU A 17 12.990 5.483 2.395 1.00 0.00 C ATOM 237 CG GLU A 17 12.860 6.959 2.729 1.00 0.00 C ATOM 238 CD GLU A 17 14.197 7.673 2.753 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.814 7.812 1.675 1.00 0.00 O ATOM 240 OE2 GLU A 17 14.628 8.091 3.847 1.00 0.00 O ATOM 0 H GLU A 17 11.163 4.504 4.179 1.00 0.00 H new ATOM 0 HA GLU A 17 11.146 5.259 1.313 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.512 4.980 3.209 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.608 5.374 1.504 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.210 7.437 1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.378 7.066 3.701 1.00 0.00 H new ATOM 247 N PRO A 18 11.454 2.910 0.618 1.00 0.00 N ATOM 248 CA PRO A 18 11.602 1.529 0.151 1.00 0.00 C ATOM 249 C PRO A 18 13.055 1.164 -0.129 1.00 0.00 C ATOM 250 O PRO A 18 13.719 1.801 -0.947 1.00 0.00 O ATOM 251 CB PRO A 18 10.785 1.503 -1.144 1.00 0.00 C ATOM 252 CG PRO A 18 10.786 2.915 -1.620 1.00 0.00 C ATOM 253 CD PRO A 18 10.798 3.769 -0.383 1.00 0.00 C ATOM 0 HA PRO A 18 11.267 0.809 0.897 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.232 0.836 -1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.771 1.146 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.658 3.117 -2.242 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.906 3.122 -2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.349 4.696 -0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.789 4.046 -0.076 1.00 0.00 H new ATOM 261 N ARG A 19 13.545 0.135 0.556 1.00 0.00 N ATOM 262 CA ARG A 19 14.921 -0.314 0.381 1.00 0.00 C ATOM 263 C ARG A 19 15.079 -1.088 -0.925 1.00 0.00 C ATOM 264 O ARG A 19 16.139 -1.061 -1.551 1.00 0.00 O ATOM 265 CB ARG A 19 15.347 -1.191 1.560 1.00 0.00 C ATOM 266 CG ARG A 19 14.881 -0.666 2.909 1.00 0.00 C ATOM 267 CD ARG A 19 15.293 0.783 3.115 1.00 0.00 C ATOM 268 NE ARG A 19 16.729 0.976 2.934 1.00 0.00 N ATOM 269 CZ ARG A 19 17.400 2.012 3.425 1.00 0.00 C ATOM 270 NH1 ARG A 19 16.767 2.943 4.125 1.00 0.00 N ATOM 271 NH2 ARG A 19 18.706 2.117 3.218 1.00 0.00 N ATOM 0 H ARG A 19 13.009 -0.403 1.237 1.00 0.00 H new ATOM 0 HA ARG A 19 15.562 0.567 0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.953 -2.197 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.434 -1.273 1.567 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.797 -0.751 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.300 -1.281 3.705 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.751 1.417 2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.008 1.102 4.118 1.00 0.00 H new ATOM 0 HE ARG A 19 17.246 0.276 2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 19 15.763 2.865 4.287 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.284 3.738 4.501 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.196 1.402 2.681 1.00 0.00 H new ATOM 0 HH22 ARG A 19 19.220 2.913 3.596 1.00 0.00 H new ATOM 285 N THR A 20 14.017 -1.777 -1.330 1.00 0.00 N ATOM 286 CA THR A 20 14.038 -2.559 -2.560 1.00 0.00 C ATOM 287 C THR A 20 13.221 -1.883 -3.655 1.00 0.00 C ATOM 288 O THR A 20 12.250 -1.174 -3.391 1.00 0.00 O ATOM 289 CB THR A 20 13.491 -3.981 -2.331 1.00 0.00 C ATOM 290 OG1 THR A 20 12.059 -3.964 -2.348 1.00 0.00 O ATOM 291 CG2 THR A 20 13.980 -4.542 -1.004 1.00 0.00 C ATOM 0 H THR A 20 13.132 -1.809 -0.824 1.00 0.00 H new ATOM 0 HA THR A 20 15.079 -2.625 -2.875 1.00 0.00 H new ATOM 0 HB THR A 20 13.856 -4.620 -3.135 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.721 -3.978 -1.428 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.581 -5.547 -0.864 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.069 -4.581 -1.005 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.641 -3.901 -0.191 1.00 0.00 H new ATOM 299 N PRO A 21 13.621 -2.107 -4.916 1.00 0.00 N ATOM 300 CA PRO A 21 12.938 -1.530 -6.078 1.00 0.00 C ATOM 301 C PRO A 21 11.559 -2.140 -6.302 1.00 0.00 C ATOM 302 O PRO A 21 10.867 -1.798 -7.262 1.00 0.00 O ATOM 303 CB PRO A 21 13.870 -1.871 -7.243 1.00 0.00 C ATOM 304 CG PRO A 21 14.611 -3.083 -6.794 1.00 0.00 C ATOM 305 CD PRO A 21 14.769 -2.943 -5.305 1.00 0.00 C ATOM 0 HA PRO A 21 12.759 -0.462 -5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.307 -2.067 -8.156 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.551 -1.048 -7.459 1.00 0.00 H new ATOM 0 HG2 PRO A 21 14.063 -3.991 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.582 -3.151 -7.285 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.748 -3.912 -4.806 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.716 -2.471 -5.044 1.00 0.00 H new ATOM 313 N ASP A 22 11.165 -3.044 -5.412 1.00 0.00 N ATOM 314 CA ASP A 22 9.867 -3.701 -5.513 1.00 0.00 C ATOM 315 C ASP A 22 8.868 -3.082 -4.541 1.00 0.00 C ATOM 316 O ASP A 22 7.658 -3.244 -4.694 1.00 0.00 O ATOM 317 CB ASP A 22 10.007 -5.199 -5.235 1.00 0.00 C ATOM 318 CG ASP A 22 10.535 -5.963 -6.433 1.00 0.00 C ATOM 319 OD1 ASP A 22 10.093 -5.672 -7.564 1.00 0.00 O ATOM 320 OD2 ASP A 22 11.389 -6.854 -6.239 1.00 0.00 O ATOM 0 H ASP A 22 11.726 -3.339 -4.613 1.00 0.00 H new ATOM 0 HA ASP A 22 9.494 -3.561 -6.528 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.678 -5.347 -4.389 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.037 -5.605 -4.948 1.00 0.00 H new ATOM 325 N GLU A 23 9.383 -2.373 -3.542 1.00 0.00 N ATOM 326 CA GLU A 23 8.535 -1.731 -2.544 1.00 0.00 C ATOM 327 C GLU A 23 7.945 -0.432 -3.086 1.00 0.00 C ATOM 328 O GLU A 23 8.326 0.035 -4.160 1.00 0.00 O ATOM 329 CB GLU A 23 9.333 -1.449 -1.269 1.00 0.00 C ATOM 330 CG GLU A 23 9.399 -2.632 -0.318 1.00 0.00 C ATOM 331 CD GLU A 23 10.610 -2.581 0.593 1.00 0.00 C ATOM 332 OE1 GLU A 23 10.899 -1.495 1.137 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.269 -3.629 0.761 1.00 0.00 O ATOM 0 H GLU A 23 10.383 -2.228 -3.402 1.00 0.00 H new ATOM 0 HA GLU A 23 7.717 -2.411 -2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.347 -1.156 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.885 -0.601 -0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.494 -2.657 0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.422 -3.556 -0.895 1.00 0.00 H new ATOM 340 N LEU A 24 7.013 0.145 -2.336 1.00 0.00 N ATOM 341 CA LEU A 24 6.369 1.390 -2.740 1.00 0.00 C ATOM 342 C LEU A 24 6.744 2.529 -1.796 1.00 0.00 C ATOM 343 O LEU A 24 6.688 2.380 -0.575 1.00 0.00 O ATOM 344 CB LEU A 24 4.850 1.216 -2.769 1.00 0.00 C ATOM 345 CG LEU A 24 4.036 2.467 -3.100 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.124 2.783 -4.585 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.586 2.288 -2.676 1.00 0.00 C ATOM 0 H LEU A 24 6.686 -0.229 -1.445 1.00 0.00 H new ATOM 0 HA LEU A 24 6.719 1.642 -3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.607 0.445 -3.500 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.529 0.845 -1.796 1.00 0.00 H new ATOM 0 HG LEU A 24 4.454 3.307 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.539 3.676 -4.802 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.165 2.956 -4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.732 1.944 -5.159 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.022 3.188 -2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.155 1.436 -3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.540 2.111 -1.601 1.00 0.00 H new ATOM 359 N TYR A 25 7.123 3.665 -2.370 1.00 0.00 N ATOM 360 CA TYR A 25 7.507 4.829 -1.580 1.00 0.00 C ATOM 361 C TYR A 25 6.311 5.747 -1.346 1.00 0.00 C ATOM 362 O TYR A 25 5.572 6.073 -2.276 1.00 0.00 O ATOM 363 CB TYR A 25 8.627 5.600 -2.281 1.00 0.00 C ATOM 364 CG TYR A 25 8.788 7.019 -1.783 1.00 0.00 C ATOM 365 CD1 TYR A 25 7.976 8.040 -2.260 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.753 7.337 -0.835 1.00 0.00 C ATOM 367 CE1 TYR A 25 8.121 9.338 -1.808 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.904 8.632 -0.377 1.00 0.00 C ATOM 369 CZ TYR A 25 9.086 9.628 -0.867 1.00 0.00 C ATOM 370 OH TYR A 25 9.233 10.919 -0.414 1.00 0.00 O ATOM 0 H TYR A 25 7.173 3.805 -3.379 1.00 0.00 H new ATOM 0 HA TYR A 25 7.867 4.478 -0.613 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.567 5.066 -2.142 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.428 5.620 -3.352 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.219 7.816 -2.997 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.396 6.559 -0.450 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.482 10.121 -2.190 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.658 8.863 0.361 1.00 0.00 H new ATOM 0 HH TYR A 25 9.956 10.953 0.247 1.00 0.00 H new ATOM 380 N PHE A 26 6.128 6.162 -0.097 1.00 0.00 N ATOM 381 CA PHE A 26 5.022 7.043 0.261 1.00 0.00 C ATOM 382 C PHE A 26 5.479 8.116 1.245 1.00 0.00 C ATOM 383 O PHE A 26 6.586 8.054 1.777 1.00 0.00 O ATOM 384 CB PHE A 26 3.874 6.234 0.869 1.00 0.00 C ATOM 385 CG PHE A 26 4.331 5.169 1.824 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.802 3.954 1.353 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.289 5.382 3.192 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.224 2.971 2.229 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.709 4.404 4.073 1.00 0.00 C ATOM 390 CZ PHE A 26 5.176 3.196 3.591 1.00 0.00 C ATOM 0 H PHE A 26 6.731 5.903 0.684 1.00 0.00 H new ATOM 0 HA PHE A 26 4.671 7.533 -0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.198 6.912 1.390 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.302 5.769 0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.840 3.773 0.289 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.924 6.324 3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.591 2.029 1.849 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.672 4.583 5.137 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.503 2.429 4.278 1.00 0.00 H new ATOM 400 N GLU A 27 4.617 9.101 1.479 1.00 0.00 N ATOM 401 CA GLU A 27 4.932 10.189 2.398 1.00 0.00 C ATOM 402 C GLU A 27 3.889 10.284 3.508 1.00 0.00 C ATOM 403 O GLU A 27 2.787 9.752 3.384 1.00 0.00 O ATOM 404 CB GLU A 27 5.010 11.517 1.642 1.00 0.00 C ATOM 405 CG GLU A 27 6.347 11.750 0.958 1.00 0.00 C ATOM 406 CD GLU A 27 6.246 12.715 -0.207 1.00 0.00 C ATOM 407 OE1 GLU A 27 6.358 13.937 0.022 1.00 0.00 O ATOM 408 OE2 GLU A 27 6.054 12.247 -1.349 1.00 0.00 O ATOM 0 H GLU A 27 3.696 9.168 1.045 1.00 0.00 H new ATOM 0 HA GLU A 27 5.901 9.979 2.851 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.218 11.546 0.893 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.820 12.334 2.339 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.060 12.138 1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.740 10.797 0.603 1.00 0.00 H new ATOM 415 N GLU A 28 4.248 10.964 4.592 1.00 0.00 N ATOM 416 CA GLU A 28 3.344 11.127 5.724 1.00 0.00 C ATOM 417 C GLU A 28 1.979 11.630 5.263 1.00 0.00 C ATOM 418 O GLU A 28 1.881 12.632 4.555 1.00 0.00 O ATOM 419 CB GLU A 28 3.939 12.100 6.745 1.00 0.00 C ATOM 420 CG GLU A 28 3.100 12.252 8.002 1.00 0.00 C ATOM 421 CD GLU A 28 3.868 12.889 9.143 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.973 12.400 9.460 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.366 13.876 9.720 1.00 0.00 O ATOM 0 H GLU A 28 5.157 11.410 4.710 1.00 0.00 H new ATOM 0 HA GLU A 28 3.213 10.152 6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.936 11.757 7.023 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.057 13.077 6.277 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.222 12.858 7.777 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.739 11.272 8.314 1.00 0.00 H new ATOM 430 N GLY A 29 0.927 10.926 5.669 1.00 0.00 N ATOM 431 CA GLY A 29 -0.418 11.315 5.288 1.00 0.00 C ATOM 432 C GLY A 29 -0.719 11.013 3.833 1.00 0.00 C ATOM 433 O GLY A 29 -1.137 11.895 3.082 1.00 0.00 O ATOM 0 H GLY A 29 0.982 10.093 6.255 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.137 10.793 5.920 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.549 12.382 5.469 1.00 0.00 H new ATOM 437 N ASP A 30 -0.504 9.765 3.433 1.00 0.00 N ATOM 438 CA ASP A 30 -0.754 9.349 2.057 1.00 0.00 C ATOM 439 C ASP A 30 -1.675 8.134 2.016 1.00 0.00 C ATOM 440 O ASP A 30 -1.396 7.109 2.638 1.00 0.00 O ATOM 441 CB ASP A 30 0.565 9.029 1.351 1.00 0.00 C ATOM 442 CG ASP A 30 1.240 10.267 0.796 1.00 0.00 C ATOM 443 OD1 ASP A 30 1.231 11.308 1.487 1.00 0.00 O ATOM 444 OD2 ASP A 30 1.778 10.196 -0.328 1.00 0.00 O ATOM 0 H ASP A 30 -0.157 9.023 4.041 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.245 10.172 1.538 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.238 8.535 2.052 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.378 8.326 0.539 1.00 0.00 H new ATOM 449 N ILE A 31 -2.774 8.257 1.279 1.00 0.00 N ATOM 450 CA ILE A 31 -3.737 7.169 1.157 1.00 0.00 C ATOM 451 C ILE A 31 -3.134 5.983 0.411 1.00 0.00 C ATOM 452 O ILE A 31 -2.451 6.154 -0.599 1.00 0.00 O ATOM 453 CB ILE A 31 -5.013 7.626 0.425 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.658 8.799 1.165 1.00 0.00 C ATOM 455 CG2 ILE A 31 -5.993 6.469 0.298 1.00 0.00 C ATOM 456 CD1 ILE A 31 -5.896 8.530 2.635 1.00 0.00 C ATOM 0 H ILE A 31 -3.020 9.099 0.758 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.999 6.864 2.170 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.741 7.958 -0.577 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.020 9.677 1.063 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.609 9.039 0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -6.890 6.807 -0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.530 5.660 -0.267 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.263 6.110 1.291 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.355 9.405 3.095 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.559 7.672 2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.945 8.319 3.125 1.00 0.00 H new ATOM 468 N ILE A 32 -3.393 4.781 0.915 1.00 0.00 N ATOM 469 CA ILE A 32 -2.878 3.567 0.295 1.00 0.00 C ATOM 470 C ILE A 32 -3.950 2.484 0.233 1.00 0.00 C ATOM 471 O ILE A 32 -4.763 2.348 1.148 1.00 0.00 O ATOM 472 CB ILE A 32 -1.656 3.020 1.057 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.617 4.125 1.258 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.048 1.844 0.307 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.385 3.820 2.349 1.00 0.00 C ATOM 0 H ILE A 32 -3.956 4.622 1.751 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.575 3.834 -0.717 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.983 2.672 2.037 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.084 4.286 0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.130 5.056 1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.186 1.468 0.857 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.790 1.052 0.210 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.732 2.169 -0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.091 4.646 2.436 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.138 3.688 3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.925 2.906 2.102 1.00 0.00 H new ATOM 487 N TYR A 33 -3.945 1.716 -0.850 1.00 0.00 N ATOM 488 CA TYR A 33 -4.918 0.645 -1.032 1.00 0.00 C ATOM 489 C TYR A 33 -4.277 -0.719 -0.795 1.00 0.00 C ATOM 490 O TYR A 33 -3.487 -1.196 -1.610 1.00 0.00 O ATOM 491 CB TYR A 33 -5.515 0.703 -2.439 1.00 0.00 C ATOM 492 CG TYR A 33 -6.763 1.551 -2.533 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.682 2.914 -2.792 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.022 0.989 -2.364 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.820 3.692 -2.879 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.166 1.760 -2.450 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.059 3.111 -2.707 1.00 0.00 C ATOM 498 OH TYR A 33 -10.195 3.883 -2.794 1.00 0.00 O ATOM 0 H TYR A 33 -3.278 1.815 -1.616 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.714 0.784 -0.301 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.766 1.096 -3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.748 -0.310 -2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.714 3.372 -2.927 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.108 -0.068 -2.162 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.740 4.750 -3.081 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.138 1.307 -2.317 1.00 0.00 H new ATOM 0 HH TYR A 33 -10.985 3.321 -2.650 1.00 0.00 H new ATOM 508 N ILE A 34 -4.625 -1.342 0.327 1.00 0.00 N ATOM 509 CA ILE A 34 -4.086 -2.651 0.671 1.00 0.00 C ATOM 510 C ILE A 34 -5.127 -3.746 0.465 1.00 0.00 C ATOM 511 O ILE A 34 -6.021 -3.933 1.291 1.00 0.00 O ATOM 512 CB ILE A 34 -3.597 -2.693 2.131 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.510 -1.639 2.358 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.077 -4.080 2.477 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.122 -2.114 1.988 1.00 0.00 C ATOM 0 H ILE A 34 -5.277 -0.961 1.012 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.240 -2.827 0.007 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.438 -2.468 2.787 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.749 -0.750 1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.516 -1.342 3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.735 -4.093 3.512 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.876 -4.810 2.350 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.246 -4.332 1.818 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.403 -1.316 2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.863 -2.985 2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.099 -2.384 0.932 1.00 0.00 H new ATOM 527 N THR A 35 -5.005 -4.470 -0.644 1.00 0.00 N ATOM 528 CA THR A 35 -5.935 -5.547 -0.960 1.00 0.00 C ATOM 529 C THR A 35 -5.352 -6.904 -0.581 1.00 0.00 C ATOM 530 O THR A 35 -6.051 -7.760 -0.038 1.00 0.00 O ATOM 531 CB THR A 35 -6.297 -5.556 -2.457 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.147 -5.901 -3.237 1.00 0.00 O ATOM 533 CG2 THR A 35 -6.823 -4.197 -2.894 1.00 0.00 C ATOM 0 H THR A 35 -4.271 -4.330 -1.338 1.00 0.00 H new ATOM 0 HA THR A 35 -6.838 -5.366 -0.377 1.00 0.00 H new ATOM 0 HB THR A 35 -7.079 -6.299 -2.615 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.386 -5.906 -4.187 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.072 -4.227 -3.955 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.715 -3.950 -2.319 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.059 -3.439 -2.722 1.00 0.00 H new ATOM 541 N ASP A 36 -4.070 -7.094 -0.872 1.00 0.00 N ATOM 542 CA ASP A 36 -3.393 -8.348 -0.561 1.00 0.00 C ATOM 543 C ASP A 36 -2.618 -8.236 0.749 1.00 0.00 C ATOM 544 O ASP A 36 -1.789 -7.343 0.915 1.00 0.00 O ATOM 545 CB ASP A 36 -2.446 -8.737 -1.697 1.00 0.00 C ATOM 546 CG ASP A 36 -1.663 -9.999 -1.392 1.00 0.00 C ATOM 547 OD1 ASP A 36 -0.578 -9.890 -0.785 1.00 0.00 O ATOM 548 OD2 ASP A 36 -2.136 -11.094 -1.760 1.00 0.00 O ATOM 0 H ASP A 36 -3.478 -6.396 -1.323 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.151 -9.124 -0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.021 -8.882 -2.612 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.751 -7.918 -1.883 1.00 0.00 H new ATOM 553 N MET A 37 -2.896 -9.148 1.674 1.00 0.00 N ATOM 554 CA MET A 37 -2.224 -9.152 2.969 1.00 0.00 C ATOM 555 C MET A 37 -1.609 -10.517 3.258 1.00 0.00 C ATOM 556 O MET A 37 -1.611 -10.980 4.399 1.00 0.00 O ATOM 557 CB MET A 37 -3.207 -8.777 4.079 1.00 0.00 C ATOM 558 CG MET A 37 -3.528 -7.292 4.130 1.00 0.00 C ATOM 559 SD MET A 37 -4.874 -6.911 5.268 1.00 0.00 S ATOM 560 CE MET A 37 -4.729 -5.129 5.380 1.00 0.00 C ATOM 0 H MET A 37 -3.581 -9.894 1.552 1.00 0.00 H new ATOM 0 HA MET A 37 -1.424 -8.412 2.937 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.132 -9.336 3.938 1.00 0.00 H new ATOM 0 HB3 MET A 37 -2.793 -9.084 5.039 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.636 -6.742 4.431 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.794 -6.947 3.131 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.373 -4.761 6.179 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.695 -4.861 5.595 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.031 -4.679 4.434 1.00 0.00 H new ATOM 570 N SER A 38 -1.083 -11.157 2.219 1.00 0.00 N ATOM 571 CA SER A 38 -0.468 -12.472 2.361 1.00 0.00 C ATOM 572 C SER A 38 0.692 -12.424 3.351 1.00 0.00 C ATOM 573 O SER A 38 0.937 -13.384 4.083 1.00 0.00 O ATOM 574 CB SER A 38 0.025 -12.977 1.004 1.00 0.00 C ATOM 575 OG SER A 38 -1.055 -13.418 0.200 1.00 0.00 O ATOM 0 H SER A 38 -1.070 -10.786 1.269 1.00 0.00 H new ATOM 0 HA SER A 38 -1.222 -13.160 2.744 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.563 -12.181 0.490 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.730 -13.795 1.151 1.00 0.00 H new ATOM 0 HG SER A 38 -1.364 -12.680 -0.366 1.00 0.00 H new ATOM 581 N ASP A 39 1.401 -11.301 3.368 1.00 0.00 N ATOM 582 CA ASP A 39 2.535 -11.127 4.269 1.00 0.00 C ATOM 583 C ASP A 39 2.332 -9.911 5.168 1.00 0.00 C ATOM 584 O ASP A 39 2.316 -8.773 4.699 1.00 0.00 O ATOM 585 CB ASP A 39 3.830 -10.975 3.469 1.00 0.00 C ATOM 586 CG ASP A 39 4.083 -12.152 2.548 1.00 0.00 C ATOM 587 OD1 ASP A 39 3.190 -12.471 1.735 1.00 0.00 O ATOM 588 OD2 ASP A 39 5.173 -12.755 2.640 1.00 0.00 O ATOM 0 H ASP A 39 1.211 -10.498 2.769 1.00 0.00 H new ATOM 0 HA ASP A 39 2.608 -12.014 4.898 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.784 -10.059 2.879 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.669 -10.869 4.157 1.00 0.00 H new ATOM 593 N THR A 40 2.177 -10.160 6.465 1.00 0.00 N ATOM 594 CA THR A 40 1.973 -9.088 7.430 1.00 0.00 C ATOM 595 C THR A 40 3.156 -8.126 7.442 1.00 0.00 C ATOM 596 O THR A 40 3.001 -6.941 7.731 1.00 0.00 O ATOM 597 CB THR A 40 1.764 -9.643 8.852 1.00 0.00 C ATOM 598 OG1 THR A 40 2.968 -10.260 9.319 1.00 0.00 O ATOM 599 CG2 THR A 40 0.627 -10.654 8.876 1.00 0.00 C ATOM 0 H THR A 40 2.189 -11.096 6.871 1.00 0.00 H new ATOM 0 HA THR A 40 1.075 -8.553 7.121 1.00 0.00 H new ATOM 0 HB THR A 40 1.505 -8.812 9.508 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.827 -10.609 10.224 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.498 -11.032 9.890 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.295 -10.173 8.548 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.862 -11.482 8.207 1.00 0.00 H new ATOM 607 N ASN A 41 4.337 -8.645 7.124 1.00 0.00 N ATOM 608 CA ASN A 41 5.547 -7.831 7.097 1.00 0.00 C ATOM 609 C ASN A 41 5.569 -6.928 5.868 1.00 0.00 C ATOM 610 O ASN A 41 5.957 -5.763 5.948 1.00 0.00 O ATOM 611 CB ASN A 41 6.789 -8.726 7.109 1.00 0.00 C ATOM 612 CG ASN A 41 6.567 -10.012 7.881 1.00 0.00 C ATOM 613 OD1 ASN A 41 6.245 -11.049 7.302 1.00 0.00 O ATOM 614 ND2 ASN A 41 6.740 -9.949 9.197 1.00 0.00 N ATOM 0 H ASN A 41 4.482 -9.625 6.881 1.00 0.00 H new ATOM 0 HA ASN A 41 5.551 -7.202 7.987 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.071 -8.965 6.084 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.623 -8.180 7.550 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.606 -10.782 9.770 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.007 -9.067 9.635 1.00 0.00 H new ATOM 621 N TRP A 42 5.150 -7.475 4.732 1.00 0.00 N ATOM 622 CA TRP A 42 5.120 -6.718 3.486 1.00 0.00 C ATOM 623 C TRP A 42 3.767 -6.856 2.797 1.00 0.00 C ATOM 624 O TRP A 42 3.439 -7.914 2.260 1.00 0.00 O ATOM 625 CB TRP A 42 6.233 -7.194 2.550 1.00 0.00 C ATOM 626 CG TRP A 42 7.598 -6.743 2.975 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.611 -7.530 3.445 1.00 0.00 C ATOM 628 CD2 TRP A 42 8.099 -5.402 2.969 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.711 -6.758 3.732 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.423 -5.449 3.448 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.558 -4.166 2.604 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.210 -4.308 3.571 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.341 -3.034 2.728 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.655 -3.111 3.207 1.00 0.00 C ATOM 0 H TRP A 42 4.827 -8.439 4.648 1.00 0.00 H new ATOM 0 HA TRP A 42 5.279 -5.667 3.725 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.216 -8.283 2.501 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.034 -6.827 1.543 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.555 -8.601 3.572 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.598 -7.104 4.097 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.547 -4.097 2.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.223 -4.365 3.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.933 -2.073 2.451 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.242 -2.208 3.291 1.00 0.00 H new ATOM 645 N TRP A 43 2.986 -5.782 2.816 1.00 0.00 N ATOM 646 CA TRP A 43 1.668 -5.785 2.192 1.00 0.00 C ATOM 647 C TRP A 43 1.739 -5.249 0.766 1.00 0.00 C ATOM 648 O TRP A 43 2.534 -4.358 0.466 1.00 0.00 O ATOM 649 CB TRP A 43 0.689 -4.946 3.016 1.00 0.00 C ATOM 650 CG TRP A 43 0.191 -5.650 4.242 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.193 -6.996 4.472 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.384 -5.043 5.404 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.347 -7.263 5.708 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.707 -6.081 6.300 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.655 -3.724 5.777 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.289 -5.839 7.542 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.232 -3.485 7.009 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.543 -4.537 7.880 1.00 0.00 C ATOM 0 H TRP A 43 3.242 -4.898 3.256 1.00 0.00 H new ATOM 0 HA TRP A 43 1.313 -6.815 2.156 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.177 -4.017 3.312 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.162 -4.674 2.391 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.564 -7.741 3.784 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.461 -8.190 6.118 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.417 -2.906 5.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.531 -6.649 8.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.447 -2.469 7.306 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.992 -4.317 8.837 1.00 0.00 H new ATOM 669 N LYS A 44 0.904 -5.798 -0.110 1.00 0.00 N ATOM 670 CA LYS A 44 0.870 -5.375 -1.505 1.00 0.00 C ATOM 671 C LYS A 44 -0.316 -4.452 -1.765 1.00 0.00 C ATOM 672 O LYS A 44 -1.468 -4.883 -1.739 1.00 0.00 O ATOM 673 CB LYS A 44 0.794 -6.593 -2.427 1.00 0.00 C ATOM 674 CG LYS A 44 1.459 -6.378 -3.776 1.00 0.00 C ATOM 675 CD LYS A 44 1.533 -7.669 -4.573 1.00 0.00 C ATOM 676 CE LYS A 44 2.659 -7.629 -5.595 1.00 0.00 C ATOM 677 NZ LYS A 44 2.615 -8.800 -6.515 1.00 0.00 N ATOM 0 H LYS A 44 0.241 -6.538 0.122 1.00 0.00 H new ATOM 0 HA LYS A 44 1.788 -4.826 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.263 -7.443 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.252 -6.854 -2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.902 -5.631 -4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.464 -5.982 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.686 -8.508 -3.895 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.584 -7.839 -5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.591 -6.709 -6.175 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.618 -7.609 -5.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.398 -8.736 -7.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.706 -9.678 -5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.710 -8.805 -7.028 1.00 0.00 H new ATOM 691 N GLY A 45 -0.026 -3.179 -2.017 1.00 0.00 N ATOM 692 CA GLY A 45 -1.079 -2.216 -2.280 1.00 0.00 C ATOM 693 C GLY A 45 -0.640 -1.122 -3.233 1.00 0.00 C ATOM 694 O GLY A 45 0.539 -1.023 -3.577 1.00 0.00 O ATOM 0 H GLY A 45 0.920 -2.798 -2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.943 -2.732 -2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.400 -1.767 -1.340 1.00 0.00 H new ATOM 698 N THR A 46 -1.590 -0.298 -3.664 1.00 0.00 N ATOM 699 CA THR A 46 -1.296 0.792 -4.586 1.00 0.00 C ATOM 700 C THR A 46 -1.582 2.146 -3.946 1.00 0.00 C ATOM 701 O THR A 46 -2.667 2.372 -3.409 1.00 0.00 O ATOM 702 CB THR A 46 -2.116 0.667 -5.884 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.514 -0.299 -6.752 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.209 2.008 -6.596 1.00 0.00 C ATOM 0 H THR A 46 -2.570 -0.365 -3.389 1.00 0.00 H new ATOM 0 HA THR A 46 -0.235 0.724 -4.827 1.00 0.00 H new ATOM 0 HB THR A 46 -3.123 0.342 -5.622 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.668 0.055 -7.099 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.793 1.895 -7.510 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.694 2.734 -5.943 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.207 2.357 -6.846 1.00 0.00 H new ATOM 712 N SER A 47 -0.604 3.043 -4.007 1.00 0.00 N ATOM 713 CA SER A 47 -0.750 4.374 -3.430 1.00 0.00 C ATOM 714 C SER A 47 -0.750 5.442 -4.520 1.00 0.00 C ATOM 715 O SER A 47 -1.799 5.974 -4.883 1.00 0.00 O ATOM 716 CB SER A 47 0.378 4.648 -2.433 1.00 0.00 C ATOM 717 OG SER A 47 0.279 5.956 -1.898 1.00 0.00 O ATOM 0 H SER A 47 0.299 2.872 -4.450 1.00 0.00 H new ATOM 0 HA SER A 47 -1.705 4.413 -2.907 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.339 3.917 -1.625 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.342 4.526 -2.927 1.00 0.00 H new ATOM 0 HG SER A 47 -0.600 6.073 -1.481 1.00 0.00 H new ATOM 723 N LYS A 48 0.434 5.749 -5.038 1.00 0.00 N ATOM 724 CA LYS A 48 0.573 6.752 -6.088 1.00 0.00 C ATOM 725 C LYS A 48 0.687 6.093 -7.458 1.00 0.00 C ATOM 726 O LYS A 48 1.762 5.647 -7.856 1.00 0.00 O ATOM 727 CB LYS A 48 1.802 7.626 -5.827 1.00 0.00 C ATOM 728 CG LYS A 48 2.019 8.700 -6.878 1.00 0.00 C ATOM 729 CD LYS A 48 1.063 9.866 -6.689 1.00 0.00 C ATOM 730 CE LYS A 48 0.765 10.562 -8.009 1.00 0.00 C ATOM 731 NZ LYS A 48 -0.284 11.608 -7.859 1.00 0.00 N ATOM 0 H LYS A 48 1.312 5.318 -4.748 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.319 7.378 -6.079 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.699 8.100 -4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.686 6.990 -5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.047 9.059 -6.826 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.881 8.272 -7.871 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.133 9.508 -6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.494 10.581 -5.988 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.678 11.016 -8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.441 9.825 -8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.459 12.059 -8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.163 11.171 -7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.036 12.325 -7.177 1.00 0.00 H new ATOM 745 N GLY A 49 -0.430 6.035 -8.177 1.00 0.00 N ATOM 746 CA GLY A 49 -0.434 5.430 -9.496 1.00 0.00 C ATOM 747 C GLY A 49 0.618 4.347 -9.640 1.00 0.00 C ATOM 748 O GLY A 49 1.267 4.237 -10.680 1.00 0.00 O ATOM 0 H GLY A 49 -1.333 6.397 -7.869 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.418 5.005 -9.695 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.262 6.201 -10.247 1.00 0.00 H new ATOM 752 N ARG A 50 0.788 3.546 -8.592 1.00 0.00 N ATOM 753 CA ARG A 50 1.770 2.469 -8.606 1.00 0.00 C ATOM 754 C ARG A 50 1.286 1.282 -7.778 1.00 0.00 C ATOM 755 O ARG A 50 0.250 1.353 -7.116 1.00 0.00 O ATOM 756 CB ARG A 50 3.112 2.967 -8.066 1.00 0.00 C ATOM 757 CG ARG A 50 3.915 3.769 -9.077 1.00 0.00 C ATOM 758 CD ARG A 50 4.765 2.864 -9.956 1.00 0.00 C ATOM 759 NE ARG A 50 5.960 3.545 -10.448 1.00 0.00 N ATOM 760 CZ ARG A 50 6.852 2.976 -11.251 1.00 0.00 C ATOM 761 NH1 ARG A 50 6.685 1.723 -11.651 1.00 0.00 N ATOM 762 NH2 ARG A 50 7.914 3.661 -11.657 1.00 0.00 N ATOM 0 H ARG A 50 0.258 3.623 -7.724 1.00 0.00 H new ATOM 0 HA ARG A 50 1.900 2.142 -9.638 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.933 3.584 -7.185 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.704 2.111 -7.741 1.00 0.00 H new ATOM 0 HG2 ARG A 50 3.238 4.353 -9.701 1.00 0.00 H new ATOM 0 HG3 ARG A 50 4.557 4.478 -8.554 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.059 1.980 -9.390 1.00 0.00 H new ATOM 0 HD3 ARG A 50 4.171 2.518 -10.802 1.00 0.00 H new ATOM 0 HE ARG A 50 6.118 4.510 -10.159 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.870 1.193 -11.342 1.00 0.00 H new ATOM 0 HH12 ARG A 50 7.372 1.289 -12.268 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.046 4.625 -11.352 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.598 3.223 -12.274 1.00 0.00 H new ATOM 776 N THR A 51 2.042 0.190 -7.821 1.00 0.00 N ATOM 777 CA THR A 51 1.690 -1.014 -7.078 1.00 0.00 C ATOM 778 C THR A 51 2.936 -1.728 -6.566 1.00 0.00 C ATOM 779 O THR A 51 3.684 -2.324 -7.341 1.00 0.00 O ATOM 780 CB THR A 51 0.872 -1.990 -7.943 1.00 0.00 C ATOM 781 OG1 THR A 51 -0.148 -1.278 -8.653 1.00 0.00 O ATOM 782 CG2 THR A 51 0.237 -3.073 -7.085 1.00 0.00 C ATOM 0 H THR A 51 2.903 0.114 -8.363 1.00 0.00 H new ATOM 0 HA THR A 51 1.083 -0.696 -6.231 1.00 0.00 H new ATOM 0 HB THR A 51 1.548 -2.463 -8.655 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.937 -1.178 -8.080 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.336 -3.750 -7.719 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.017 -3.632 -6.568 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.426 -2.614 -6.352 1.00 0.00 H new ATOM 790 N GLY A 52 3.153 -1.665 -5.256 1.00 0.00 N ATOM 791 CA GLY A 52 4.310 -2.311 -4.664 1.00 0.00 C ATOM 792 C GLY A 52 4.074 -2.715 -3.222 1.00 0.00 C ATOM 793 O GLY A 52 2.973 -2.548 -2.695 1.00 0.00 O ATOM 0 H GLY A 52 2.548 -1.178 -4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.567 -3.195 -5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.164 -1.636 -4.714 1.00 0.00 H new ATOM 797 N LEU A 53 5.108 -3.251 -2.583 1.00 0.00 N ATOM 798 CA LEU A 53 5.007 -3.682 -1.193 1.00 0.00 C ATOM 799 C LEU A 53 4.970 -2.482 -0.252 1.00 0.00 C ATOM 800 O LEU A 53 5.469 -1.406 -0.582 1.00 0.00 O ATOM 801 CB LEU A 53 6.185 -4.590 -0.834 1.00 0.00 C ATOM 802 CG LEU A 53 6.151 -5.999 -1.426 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.397 -6.775 -1.029 1.00 0.00 C ATOM 804 CD2 LEU A 53 4.897 -6.736 -0.978 1.00 0.00 C ATOM 0 H LEU A 53 6.025 -3.397 -3.005 1.00 0.00 H new ATOM 0 HA LEU A 53 4.077 -4.239 -1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.105 -4.103 -1.158 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.235 -4.675 0.252 1.00 0.00 H new ATOM 0 HG LEU A 53 6.131 -5.915 -2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.355 -7.776 -1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.282 -6.257 -1.400 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.449 -6.849 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.890 -7.737 -1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.887 -6.809 0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.015 -6.190 -1.313 1.00 0.00 H new ATOM 816 N ILE A 54 4.378 -2.676 0.922 1.00 0.00 N ATOM 817 CA ILE A 54 4.279 -1.611 1.912 1.00 0.00 C ATOM 818 C ILE A 54 4.378 -2.166 3.329 1.00 0.00 C ATOM 819 O ILE A 54 3.769 -3.180 3.669 1.00 0.00 O ATOM 820 CB ILE A 54 2.959 -0.831 1.770 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.643 -0.585 0.293 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.038 0.487 2.526 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.212 -0.162 0.043 1.00 0.00 C ATOM 0 H ILE A 54 3.960 -3.561 1.210 1.00 0.00 H new ATOM 0 HA ILE A 54 5.113 -0.934 1.730 1.00 0.00 H new ATOM 0 HB ILE A 54 2.154 -1.427 2.201 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.313 0.185 -0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.848 -1.495 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.097 1.027 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.222 0.290 3.582 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.851 1.090 2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.060 -0.005 -1.025 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.536 -0.941 0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.008 0.765 0.578 1.00 0.00 H new ATOM 835 N PRO A 55 5.163 -1.485 4.178 1.00 0.00 N ATOM 836 CA PRO A 55 5.359 -1.891 5.573 1.00 0.00 C ATOM 837 C PRO A 55 4.105 -1.689 6.416 1.00 0.00 C ATOM 838 O PRO A 55 3.600 -0.573 6.538 1.00 0.00 O ATOM 839 CB PRO A 55 6.482 -0.969 6.055 1.00 0.00 C ATOM 840 CG PRO A 55 6.390 0.232 5.179 1.00 0.00 C ATOM 841 CD PRO A 55 5.919 -0.267 3.841 1.00 0.00 C ATOM 0 HA PRO A 55 5.593 -2.952 5.661 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.353 -0.704 7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.456 -1.451 5.965 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.694 0.963 5.590 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.357 0.727 5.093 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.292 0.468 3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.755 -0.484 3.176 1.00 0.00 H new ATOM 849 N SER A 56 3.607 -2.776 6.997 1.00 0.00 N ATOM 850 CA SER A 56 2.409 -2.719 7.827 1.00 0.00 C ATOM 851 C SER A 56 2.707 -2.047 9.164 1.00 0.00 C ATOM 852 O SER A 56 1.812 -1.852 9.986 1.00 0.00 O ATOM 853 CB SER A 56 1.858 -4.126 8.062 1.00 0.00 C ATOM 854 OG SER A 56 2.435 -4.714 9.215 1.00 0.00 O ATOM 0 H SER A 56 4.015 -3.707 6.908 1.00 0.00 H new ATOM 0 HA SER A 56 1.660 -2.127 7.301 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.775 -4.081 8.176 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.061 -4.750 7.191 1.00 0.00 H new ATOM 0 HG SER A 56 2.780 -5.604 8.991 1.00 0.00 H new ATOM 860 N ASN A 57 3.971 -1.695 9.374 1.00 0.00 N ATOM 861 CA ASN A 57 4.388 -1.046 10.612 1.00 0.00 C ATOM 862 C ASN A 57 4.225 0.468 10.513 1.00 0.00 C ATOM 863 O ASN A 57 3.882 1.131 11.493 1.00 0.00 O ATOM 864 CB ASN A 57 5.844 -1.393 10.929 1.00 0.00 C ATOM 865 CG ASN A 57 5.982 -2.743 11.605 1.00 0.00 C ATOM 866 OD1 ASN A 57 5.794 -2.866 12.816 1.00 0.00 O ATOM 867 ND2 ASN A 57 6.312 -3.765 10.824 1.00 0.00 N ATOM 0 H ASN A 57 4.724 -1.848 8.703 1.00 0.00 H new ATOM 0 HA ASN A 57 3.751 -1.411 11.417 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.424 -1.391 10.006 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.266 -0.622 11.573 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.419 -4.698 11.223 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.458 -3.617 9.825 1.00 0.00 H new ATOM 874 N TYR A 58 4.472 1.008 9.325 1.00 0.00 N ATOM 875 CA TYR A 58 4.354 2.444 9.099 1.00 0.00 C ATOM 876 C TYR A 58 2.896 2.844 8.891 1.00 0.00 C ATOM 877 O TYR A 58 2.442 3.866 9.407 1.00 0.00 O ATOM 878 CB TYR A 58 5.186 2.860 7.885 1.00 0.00 C ATOM 879 CG TYR A 58 6.637 3.133 8.211 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.553 2.094 8.323 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.093 4.431 8.407 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.879 2.339 8.621 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.418 4.686 8.704 1.00 0.00 C ATOM 884 CZ TYR A 58 9.307 3.637 8.811 1.00 0.00 C ATOM 885 OH TYR A 58 10.627 3.885 9.107 1.00 0.00 O ATOM 0 H TYR A 58 4.755 0.473 8.504 1.00 0.00 H new ATOM 0 HA TYR A 58 4.731 2.958 9.983 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.133 2.074 7.132 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.747 3.755 7.443 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.222 1.077 8.174 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.399 5.255 8.326 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.577 1.519 8.705 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.756 5.701 8.852 1.00 0.00 H new ATOM 0 HH TYR A 58 10.764 4.850 9.209 1.00 0.00 H new ATOM 895 N VAL A 59 2.168 2.031 8.133 1.00 0.00 N ATOM 896 CA VAL A 59 0.761 2.299 7.857 1.00 0.00 C ATOM 897 C VAL A 59 -0.142 1.525 8.811 1.00 0.00 C ATOM 898 O VAL A 59 0.258 0.504 9.369 1.00 0.00 O ATOM 899 CB VAL A 59 0.394 1.931 6.408 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.481 2.389 5.448 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.156 0.433 6.282 1.00 0.00 C ATOM 0 H VAL A 59 2.529 1.181 7.699 1.00 0.00 H new ATOM 0 HA VAL A 59 0.607 3.368 8.002 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.530 2.446 6.144 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.203 2.120 4.429 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.597 3.470 5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.423 1.905 5.707 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.102 0.191 5.251 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.061 -0.104 6.565 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.662 0.138 6.940 1.00 0.00 H new ATOM 911 N ALA A 60 -1.362 2.019 8.993 1.00 0.00 N ATOM 912 CA ALA A 60 -2.324 1.373 9.878 1.00 0.00 C ATOM 913 C ALA A 60 -3.752 1.593 9.390 1.00 0.00 C ATOM 914 O ALA A 60 -4.048 2.595 8.741 1.00 0.00 O ATOM 915 CB ALA A 60 -2.164 1.890 11.300 1.00 0.00 C ATOM 0 H ALA A 60 -1.708 2.865 8.539 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.126 0.301 9.869 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.889 1.399 11.949 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.156 1.675 11.654 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.333 2.967 11.317 1.00 0.00 H new ATOM 921 N GLU A 61 -4.633 0.649 9.708 1.00 0.00 N ATOM 922 CA GLU A 61 -6.030 0.740 9.300 1.00 0.00 C ATOM 923 C GLU A 61 -6.611 2.107 9.652 1.00 0.00 C ATOM 924 O GLU A 61 -6.864 2.402 10.819 1.00 0.00 O ATOM 925 CB GLU A 61 -6.852 -0.363 9.968 1.00 0.00 C ATOM 926 CG GLU A 61 -8.210 -0.585 9.323 1.00 0.00 C ATOM 927 CD GLU A 61 -8.791 -1.950 9.641 1.00 0.00 C ATOM 928 OE1 GLU A 61 -8.148 -2.964 9.297 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.888 -2.003 10.235 1.00 0.00 O ATOM 0 H GLU A 61 -4.404 -0.187 10.246 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.076 0.612 8.218 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.287 -1.295 9.937 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.995 -0.112 11.019 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.900 0.187 9.663 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.117 -0.477 8.242 1.00 0.00 H new ATOM 936 N GLN A 62 -6.819 2.935 8.633 1.00 0.00 N ATOM 937 CA GLN A 62 -7.368 4.270 8.835 1.00 0.00 C ATOM 938 C GLN A 62 -8.583 4.226 9.756 1.00 0.00 C ATOM 939 O GLN A 62 -9.148 3.160 10.003 1.00 0.00 O ATOM 940 CB GLN A 62 -7.754 4.894 7.492 1.00 0.00 C ATOM 941 CG GLN A 62 -6.628 5.683 6.843 1.00 0.00 C ATOM 942 CD GLN A 62 -6.626 7.142 7.253 1.00 0.00 C ATOM 943 OE1 GLN A 62 -6.197 7.411 8.481 1.00 0.00 O flip ATOM 944 NE2 GLN A 62 -7.005 8.019 6.476 1.00 0.00 N flip ATOM 0 H GLN A 62 -6.616 2.705 7.660 1.00 0.00 H new ATOM 0 HA GLN A 62 -6.600 4.884 9.306 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.072 4.104 6.812 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.610 5.552 7.639 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -5.672 5.233 7.112 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -6.719 5.614 5.759 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -7.327 7.768 5.541 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -6.997 8.997 6.767 1.00 0.00 H new ATOM 953 N SER A 63 -8.980 5.389 10.260 1.00 0.00 N ATOM 954 CA SER A 63 -10.126 5.482 11.158 1.00 0.00 C ATOM 955 C SER A 63 -11.281 6.220 10.488 1.00 0.00 C ATOM 956 O SER A 63 -11.112 6.843 9.441 1.00 0.00 O ATOM 957 CB SER A 63 -9.730 6.197 12.451 1.00 0.00 C ATOM 958 OG SER A 63 -9.290 7.518 12.190 1.00 0.00 O ATOM 0 H SER A 63 -8.526 6.281 10.062 1.00 0.00 H new ATOM 0 HA SER A 63 -10.454 4.470 11.397 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.581 6.222 13.132 1.00 0.00 H new ATOM 0 HB3 SER A 63 -8.938 5.639 12.951 1.00 0.00 H new ATOM 0 HG SER A 63 -9.045 7.954 13.033 1.00 0.00 H new ATOM 964 N GLY A 64 -12.458 6.144 11.103 1.00 0.00 N ATOM 965 CA GLY A 64 -13.626 6.809 10.553 1.00 0.00 C ATOM 966 C GLY A 64 -14.447 7.511 11.616 1.00 0.00 C ATOM 967 O GLY A 64 -14.398 7.167 12.797 1.00 0.00 O ATOM 0 H GLY A 64 -12.624 5.635 11.971 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.308 7.535 9.805 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -14.250 6.076 10.041 1.00 0.00 H new ATOM 971 N PRO A 65 -15.224 8.521 11.197 1.00 0.00 N ATOM 972 CA PRO A 65 -16.074 9.296 12.107 1.00 0.00 C ATOM 973 C PRO A 65 -17.250 8.481 12.636 1.00 0.00 C ATOM 974 O PRO A 65 -17.912 8.880 13.594 1.00 0.00 O ATOM 975 CB PRO A 65 -16.572 10.448 11.232 1.00 0.00 C ATOM 976 CG PRO A 65 -16.509 9.922 9.839 1.00 0.00 C ATOM 977 CD PRO A 65 -15.333 8.985 9.804 1.00 0.00 C ATOM 0 HA PRO A 65 -15.531 9.621 12.995 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -17.588 10.738 11.500 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -15.947 11.333 11.349 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -17.430 9.402 9.576 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -16.384 10.732 9.121 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -15.500 8.156 9.116 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -14.425 9.492 9.477 1.00 0.00 H new ATOM 985 N SER A 66 -17.503 7.339 12.006 1.00 0.00 N ATOM 986 CA SER A 66 -18.602 6.470 12.411 1.00 0.00 C ATOM 987 C SER A 66 -18.123 5.031 12.578 1.00 0.00 C ATOM 988 O SER A 66 -16.977 4.706 12.268 1.00 0.00 O ATOM 989 CB SER A 66 -19.732 6.527 11.382 1.00 0.00 C ATOM 990 OG SER A 66 -19.311 6.009 10.133 1.00 0.00 O ATOM 0 H SER A 66 -16.962 6.994 11.213 1.00 0.00 H new ATOM 0 HA SER A 66 -18.977 6.824 13.371 1.00 0.00 H new ATOM 0 HB2 SER A 66 -20.588 5.958 11.745 1.00 0.00 H new ATOM 0 HB3 SER A 66 -20.064 7.558 11.258 1.00 0.00 H new ATOM 0 HG SER A 66 -20.052 6.055 9.493 1.00 0.00 H new ATOM 996 N SER A 67 -19.010 4.173 13.072 1.00 0.00 N ATOM 997 CA SER A 67 -18.678 2.769 13.285 1.00 0.00 C ATOM 998 C SER A 67 -19.135 1.918 12.104 1.00 0.00 C ATOM 999 O SER A 67 -18.327 1.267 11.443 1.00 0.00 O ATOM 1000 CB SER A 67 -19.325 2.260 14.575 1.00 0.00 C ATOM 1001 OG SER A 67 -19.163 0.858 14.707 1.00 0.00 O ATOM 0 H SER A 67 -19.963 4.425 13.332 1.00 0.00 H new ATOM 0 HA SER A 67 -17.595 2.687 13.373 1.00 0.00 H new ATOM 0 HB2 SER A 67 -18.879 2.763 15.433 1.00 0.00 H new ATOM 0 HB3 SER A 67 -20.386 2.509 14.576 1.00 0.00 H new ATOM 0 HG SER A 67 -19.583 0.557 15.540 1.00 0.00 H new ATOM 1007 N GLY A 68 -20.440 1.928 11.844 1.00 0.00 N ATOM 1008 CA GLY A 68 -20.983 1.154 10.744 1.00 0.00 C ATOM 1009 C GLY A 68 -22.362 0.602 11.048 1.00 0.00 C ATOM 1010 O GLY A 68 -23.138 0.315 10.137 1.00 0.00 O ATOM 0 H GLY A 68 -21.130 2.459 12.376 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -21.034 1.780 9.853 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -20.307 0.330 10.516 1.00 0.00 H new TER 1014 GLY A 68