USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 475 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 2 SER OG : rot 15:sc= 0.811 USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= -0.937 (180deg=-1.64) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.38 (180deg=-0.795) USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0885) USER MOD Single : A 13 ASN :FLIP amide:sc= -7.88! C(o=-12!,f=-7.9!) USER MOD Single : A 14 LYS NZ :NH3+ -151:sc= -0.15 (180deg=-1.01) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 97:sc= 0.729 USER MOD Single : A 31 SER OG : rot -155:sc= 0.483 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0478 USER MOD Single : A 36 GLN :FLIP amide:sc= -4.49! C(o=-8.3!,f=-4.5!) USER MOD Single : A 41 LYS NZ :NH3+ -148:sc= -0.178 (180deg=-1.16!) USER MOD Single : A 51 ASN :FLIP amide:sc= -4.74! C(o=-16!,f=-4.7!) USER MOD Single : A 55 ASN : amide:sc= -6.99! C(o=-7!,f=-7.1!) USER MOD Single : A 60 THR OG1 : rot -62:sc= 1.12 USER MOD Single : A 61 SER OG : rot 180:sc= -0.251 USER MOD Single : A 62 CYS SG : rot -74:sc= -0.0342 USER MOD ----------------------------------------------------------------- ATOM 11 N SER A 2 -8.338 -9.610 1.905 1.00 0.00 N ATOM 12 CA SER A 2 -8.759 -8.309 2.497 1.00 0.00 C ATOM 13 C SER A 2 -7.818 -7.204 2.018 1.00 0.00 C ATOM 14 O SER A 2 -7.480 -6.304 2.758 1.00 0.00 O ATOM 15 CB SER A 2 -8.704 -8.402 4.029 1.00 0.00 C ATOM 16 OG SER A 2 -8.334 -9.722 4.405 1.00 0.00 O ATOM 0 HA SER A 2 -9.778 -8.079 2.184 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.985 -7.684 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.674 -8.148 4.456 1.00 0.00 H new ATOM 0 HG SER A 2 -7.976 -10.196 3.625 1.00 0.00 H new ATOM 22 N ALA A 3 -7.391 -7.255 0.789 1.00 0.00 N ATOM 23 CA ALA A 3 -6.475 -6.193 0.296 1.00 0.00 C ATOM 24 C ALA A 3 -7.278 -4.939 -0.026 1.00 0.00 C ATOM 25 O ALA A 3 -6.840 -3.830 0.208 1.00 0.00 O ATOM 26 CB ALA A 3 -5.753 -6.668 -0.957 1.00 0.00 C ATOM 0 H ALA A 3 -7.633 -7.978 0.111 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.740 -5.969 1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.084 -5.883 -1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.174 -7.562 -0.726 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.483 -6.899 -1.732 1.00 0.00 H new ATOM 32 N LYS A 4 -8.466 -5.101 -0.529 1.00 0.00 N ATOM 33 CA LYS A 4 -9.303 -3.913 -0.825 1.00 0.00 C ATOM 34 C LYS A 4 -9.866 -3.430 0.511 1.00 0.00 C ATOM 35 O LYS A 4 -10.021 -2.250 0.752 1.00 0.00 O ATOM 36 CB LYS A 4 -10.425 -4.309 -1.800 1.00 0.00 C ATOM 37 CG LYS A 4 -11.604 -3.328 -1.707 1.00 0.00 C ATOM 38 CD LYS A 4 -11.156 -1.917 -2.100 1.00 0.00 C ATOM 39 CE LYS A 4 -10.688 -1.903 -3.557 1.00 0.00 C ATOM 40 NZ LYS A 4 -11.530 -2.828 -4.367 1.00 0.00 N ATOM 0 H LYS A 4 -8.892 -6.002 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.730 -3.115 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.038 -4.324 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.768 -5.319 -1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.411 -3.656 -2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.001 -3.321 -0.692 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.979 -1.215 -1.967 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.348 -1.588 -1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.752 -0.892 -3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.642 -2.204 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.412 -2.610 -5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.238 -3.810 -4.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.529 -2.710 -4.102 1.00 0.00 H new ATOM 54 N ARG A 5 -10.146 -4.354 1.393 1.00 0.00 N ATOM 55 CA ARG A 5 -10.676 -3.986 2.734 1.00 0.00 C ATOM 56 C ARG A 5 -9.620 -3.175 3.480 1.00 0.00 C ATOM 57 O ARG A 5 -9.883 -2.105 3.987 1.00 0.00 O ATOM 58 CB ARG A 5 -10.948 -5.262 3.525 1.00 0.00 C ATOM 59 CG ARG A 5 -11.768 -4.927 4.772 1.00 0.00 C ATOM 60 CD ARG A 5 -11.751 -6.115 5.736 1.00 0.00 C ATOM 61 NE ARG A 5 -12.357 -5.708 7.035 1.00 0.00 N ATOM 62 CZ ARG A 5 -12.721 -6.615 7.898 1.00 0.00 C ATOM 63 NH1 ARG A 5 -12.555 -7.880 7.624 1.00 0.00 N ATOM 64 NH2 ARG A 5 -13.252 -6.258 9.036 1.00 0.00 N ATOM 0 H ARG A 5 -10.028 -5.355 1.238 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.591 -3.405 2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.487 -5.979 2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.007 -5.732 3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.358 -4.043 5.262 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.794 -4.689 4.491 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.305 -6.951 5.310 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.728 -6.457 5.891 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.487 -4.719 7.249 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.141 -8.159 6.735 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.840 -8.590 8.299 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.382 -5.269 9.250 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.537 -6.968 9.711 1.00 0.00 H new ATOM 78 N VAL A 6 -8.423 -3.681 3.552 1.00 0.00 N ATOM 79 CA VAL A 6 -7.351 -2.941 4.266 1.00 0.00 C ATOM 80 C VAL A 6 -7.187 -1.580 3.585 1.00 0.00 C ATOM 81 O VAL A 6 -6.997 -0.561 4.221 1.00 0.00 O ATOM 82 CB VAL A 6 -6.043 -3.764 4.203 1.00 0.00 C ATOM 83 CG1 VAL A 6 -5.143 -3.273 3.075 1.00 0.00 C ATOM 84 CG2 VAL A 6 -5.297 -3.649 5.536 1.00 0.00 C ATOM 0 H VAL A 6 -8.141 -4.574 3.148 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.602 -2.788 5.316 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.303 -4.805 4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.230 -3.868 3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.665 -3.373 2.123 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.889 -2.226 3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.376 -4.230 5.489 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.057 -2.604 5.730 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.926 -4.032 6.339 1.00 0.00 H new ATOM 94 N PHE A 7 -7.285 -1.568 2.289 1.00 0.00 N ATOM 95 CA PHE A 7 -7.156 -0.284 1.552 1.00 0.00 C ATOM 96 C PHE A 7 -8.291 0.658 1.982 1.00 0.00 C ATOM 97 O PHE A 7 -8.051 1.790 2.352 1.00 0.00 O ATOM 98 CB PHE A 7 -7.210 -0.538 0.040 1.00 0.00 C ATOM 99 CG PHE A 7 -7.403 0.759 -0.735 1.00 0.00 C ATOM 100 CD1 PHE A 7 -7.260 2.016 -0.118 1.00 0.00 C ATOM 101 CD2 PHE A 7 -7.756 0.700 -2.086 1.00 0.00 C ATOM 102 CE1 PHE A 7 -7.478 3.183 -0.848 1.00 0.00 C ATOM 103 CE2 PHE A 7 -7.954 1.878 -2.807 1.00 0.00 C ATOM 104 CZ PHE A 7 -7.817 3.115 -2.185 1.00 0.00 C ATOM 0 H PHE A 7 -7.449 -2.390 1.708 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.198 0.180 1.786 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.288 -1.022 -0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.026 -1.224 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.981 2.076 0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.875 -0.257 -2.572 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.381 4.145 -0.366 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.215 1.829 -3.854 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.976 4.023 -2.748 1.00 0.00 H new ATOM 114 N GLU A 8 -9.519 0.221 1.966 1.00 0.00 N ATOM 115 CA GLU A 8 -10.606 1.146 2.391 1.00 0.00 C ATOM 116 C GLU A 8 -10.215 1.756 3.745 1.00 0.00 C ATOM 117 O GLU A 8 -10.430 2.922 3.997 1.00 0.00 O ATOM 118 CB GLU A 8 -11.946 0.384 2.470 1.00 0.00 C ATOM 119 CG GLU A 8 -12.233 -0.098 3.895 1.00 0.00 C ATOM 120 CD GLU A 8 -12.722 1.073 4.751 1.00 0.00 C ATOM 121 OE1 GLU A 8 -12.770 2.178 4.236 1.00 0.00 O ATOM 122 OE2 GLU A 8 -13.038 0.845 5.906 1.00 0.00 O ATOM 0 H GLU A 8 -9.813 -0.714 1.684 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.736 1.949 1.666 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.755 1.032 2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.921 -0.470 1.794 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.986 -0.886 3.877 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.331 -0.528 4.332 1.00 0.00 H new ATOM 129 N LYS A 9 -9.641 0.970 4.612 1.00 0.00 N ATOM 130 CA LYS A 9 -9.230 1.498 5.945 1.00 0.00 C ATOM 131 C LYS A 9 -8.230 2.646 5.761 1.00 0.00 C ATOM 132 O LYS A 9 -8.297 3.647 6.447 1.00 0.00 O ATOM 133 CB LYS A 9 -8.579 0.370 6.763 1.00 0.00 C ATOM 134 CG LYS A 9 -9.471 0.012 7.961 1.00 0.00 C ATOM 135 CD LYS A 9 -10.851 -0.451 7.465 1.00 0.00 C ATOM 136 CE LYS A 9 -10.985 -1.968 7.634 1.00 0.00 C ATOM 137 NZ LYS A 9 -9.773 -2.640 7.087 1.00 0.00 N ATOM 0 H LYS A 9 -9.438 -0.017 4.456 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.108 1.870 6.474 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.430 -0.508 6.134 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.595 0.683 7.112 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.004 -0.776 8.551 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.581 0.877 8.615 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.637 0.057 8.024 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.980 -0.180 6.417 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.107 -2.217 8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.876 -2.325 7.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.940 -3.665 7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.569 -2.269 6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.962 -2.456 7.712 1.00 0.00 H new ATOM 151 N PHE A 10 -7.299 2.515 4.851 1.00 0.00 N ATOM 152 CA PHE A 10 -6.304 3.611 4.654 1.00 0.00 C ATOM 153 C PHE A 10 -6.757 4.572 3.582 1.00 0.00 C ATOM 154 O PHE A 10 -6.187 5.633 3.451 1.00 0.00 O ATOM 155 CB PHE A 10 -4.955 3.028 4.292 1.00 0.00 C ATOM 156 CG PHE A 10 -4.440 2.277 5.497 1.00 0.00 C ATOM 157 CD1 PHE A 10 -3.831 2.983 6.543 1.00 0.00 C ATOM 158 CD2 PHE A 10 -4.589 0.890 5.584 1.00 0.00 C ATOM 159 CE1 PHE A 10 -3.365 2.300 7.672 1.00 0.00 C ATOM 160 CE2 PHE A 10 -4.125 0.206 6.717 1.00 0.00 C ATOM 161 CZ PHE A 10 -3.513 0.911 7.760 1.00 0.00 C ATOM 0 H PHE A 10 -7.185 1.705 4.242 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.218 4.163 5.590 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.045 2.360 3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.260 3.819 4.009 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.721 4.055 6.478 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.061 0.346 4.780 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.891 2.845 8.475 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.240 -0.866 6.785 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.155 0.384 8.632 1.00 0.00 H new ATOM 171 N ASP A 11 -7.772 4.260 2.817 1.00 0.00 N ATOM 172 CA ASP A 11 -8.202 5.249 1.798 1.00 0.00 C ATOM 173 C ASP A 11 -8.345 6.586 2.507 1.00 0.00 C ATOM 174 O ASP A 11 -9.421 7.057 2.819 1.00 0.00 O ATOM 175 CB ASP A 11 -9.531 4.823 1.165 1.00 0.00 C ATOM 176 CG ASP A 11 -10.637 4.840 2.221 1.00 0.00 C ATOM 177 OD1 ASP A 11 -10.327 5.090 3.374 1.00 0.00 O ATOM 178 OD2 ASP A 11 -11.777 4.601 1.860 1.00 0.00 O ATOM 0 H ASP A 11 -8.304 3.390 2.854 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.471 5.320 0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.787 5.496 0.347 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.438 3.824 0.739 1.00 0.00 H new ATOM 183 N LYS A 12 -7.230 7.185 2.749 1.00 0.00 N ATOM 184 CA LYS A 12 -7.183 8.493 3.433 1.00 0.00 C ATOM 185 C LYS A 12 -7.479 9.585 2.412 1.00 0.00 C ATOM 186 O LYS A 12 -7.706 10.732 2.744 1.00 0.00 O ATOM 187 CB LYS A 12 -5.778 8.633 4.015 1.00 0.00 C ATOM 188 CG LYS A 12 -5.103 9.919 3.547 1.00 0.00 C ATOM 189 CD LYS A 12 -3.715 9.993 4.181 1.00 0.00 C ATOM 190 CE LYS A 12 -2.770 10.797 3.283 1.00 0.00 C ATOM 191 NZ LYS A 12 -3.274 12.195 3.161 1.00 0.00 N ATOM 0 H LYS A 12 -6.316 6.811 2.493 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.920 8.575 4.232 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.832 8.625 5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.174 7.775 3.719 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.025 9.932 2.460 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.698 10.786 3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.780 10.459 5.164 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.320 8.988 4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.764 10.797 3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.705 10.335 2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.541 12.792 2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.126 12.206 2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.507 12.564 4.105 1.00 0.00 H new ATOM 205 N ASN A 13 -7.516 9.209 1.167 1.00 0.00 N ATOM 206 CA ASN A 13 -7.833 10.159 0.086 1.00 0.00 C ATOM 207 C ASN A 13 -9.124 9.685 -0.605 1.00 0.00 C ATOM 208 O ASN A 13 -9.468 10.138 -1.677 1.00 0.00 O ATOM 209 CB ASN A 13 -6.679 10.165 -0.913 1.00 0.00 C ATOM 210 CG ASN A 13 -7.025 11.125 -2.032 1.00 0.00 C ATOM 211 OD1 ASN A 13 -8.064 11.885 -1.886 1.00 0.00 O flip ATOM 212 ND2 ASN A 13 -6.351 11.186 -3.041 1.00 0.00 N flip ATOM 0 H ASN A 13 -7.334 8.256 0.853 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.974 11.166 0.479 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.754 10.470 -0.423 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.514 9.163 -1.309 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.535 10.583 -3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.601 11.840 -3.783 1.00 0.00 H new ATOM 219 N LYS A 14 -9.833 8.765 0.016 1.00 0.00 N ATOM 220 CA LYS A 14 -11.099 8.235 -0.586 1.00 0.00 C ATOM 221 C LYS A 14 -11.006 8.406 -2.100 1.00 0.00 C ATOM 222 O LYS A 14 -11.859 8.986 -2.742 1.00 0.00 O ATOM 223 CB LYS A 14 -12.295 9.017 -0.043 1.00 0.00 C ATOM 224 CG LYS A 14 -12.174 9.137 1.480 1.00 0.00 C ATOM 225 CD LYS A 14 -13.515 9.584 2.069 1.00 0.00 C ATOM 226 CE LYS A 14 -13.507 9.358 3.584 1.00 0.00 C ATOM 227 NZ LYS A 14 -13.368 7.901 3.868 1.00 0.00 N ATOM 0 H LYS A 14 -9.585 8.359 0.918 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.232 7.183 -0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.332 10.008 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.224 8.512 -0.307 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.879 8.179 1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.395 9.855 1.737 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.688 10.637 1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -14.330 9.024 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.684 9.909 4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.428 9.739 4.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.832 7.678 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.815 7.354 3.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.360 7.653 3.926 1.00 0.00 H new ATOM 241 N ASP A 15 -9.921 7.940 -2.638 1.00 0.00 N ATOM 242 CA ASP A 15 -9.669 8.098 -4.087 1.00 0.00 C ATOM 243 C ASP A 15 -9.684 6.755 -4.790 1.00 0.00 C ATOM 244 O ASP A 15 -9.949 6.692 -5.973 1.00 0.00 O ATOM 245 CB ASP A 15 -8.301 8.765 -4.289 1.00 0.00 C ATOM 246 CG ASP A 15 -8.478 10.281 -4.421 1.00 0.00 C ATOM 247 OD1 ASP A 15 -9.475 10.787 -3.931 1.00 0.00 O ATOM 248 OD2 ASP A 15 -7.614 10.909 -5.009 1.00 0.00 O ATOM 0 H ASP A 15 -9.188 7.449 -2.126 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.458 8.718 -4.513 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.647 8.538 -3.447 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.820 8.367 -5.182 1.00 0.00 H new ATOM 253 N GLY A 16 -9.349 5.674 -4.132 1.00 0.00 N ATOM 254 CA GLY A 16 -9.300 4.384 -4.859 1.00 0.00 C ATOM 255 C GLY A 16 -7.842 4.161 -5.167 1.00 0.00 C ATOM 256 O GLY A 16 -7.463 3.301 -5.935 1.00 0.00 O ATOM 0 H GLY A 16 -9.112 5.634 -3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.703 3.574 -4.251 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.894 4.423 -5.772 1.00 0.00 H new ATOM 260 N LYS A 17 -7.023 4.940 -4.505 1.00 0.00 N ATOM 261 CA LYS A 17 -5.566 4.823 -4.656 1.00 0.00 C ATOM 262 C LYS A 17 -4.877 5.297 -3.392 1.00 0.00 C ATOM 263 O LYS A 17 -5.328 6.184 -2.695 1.00 0.00 O ATOM 264 CB LYS A 17 -5.046 5.661 -5.798 1.00 0.00 C ATOM 265 CG LYS A 17 -5.758 5.324 -7.116 1.00 0.00 C ATOM 266 CD LYS A 17 -6.948 6.268 -7.318 1.00 0.00 C ATOM 267 CE LYS A 17 -6.446 7.621 -7.833 1.00 0.00 C ATOM 268 NZ LYS A 17 -6.413 7.602 -9.322 1.00 0.00 N ATOM 0 H LYS A 17 -7.325 5.665 -3.854 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.353 3.773 -4.855 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.186 6.717 -5.568 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.974 5.498 -5.911 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.062 5.417 -7.950 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.101 4.289 -7.101 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.652 5.835 -8.028 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.484 6.401 -6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.099 8.421 -7.483 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.451 7.826 -7.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.072 8.520 -9.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.773 6.848 -9.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.370 7.425 -9.688 1.00 0.00 H new ATOM 282 N LEU A 18 -3.765 4.701 -3.126 1.00 0.00 N ATOM 283 CA LEU A 18 -2.959 5.061 -1.945 1.00 0.00 C ATOM 284 C LEU A 18 -1.621 5.587 -2.371 1.00 0.00 C ATOM 285 O LEU A 18 -1.134 5.292 -3.427 1.00 0.00 O ATOM 286 CB LEU A 18 -2.720 3.856 -1.113 1.00 0.00 C ATOM 287 CG LEU A 18 -3.561 3.928 0.130 1.00 0.00 C ATOM 288 CD1 LEU A 18 -5.023 3.788 -0.194 1.00 0.00 C ATOM 289 CD2 LEU A 18 -3.122 2.806 1.026 1.00 0.00 C ATOM 0 H LEU A 18 -3.368 3.955 -3.696 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.503 5.819 -1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.965 2.957 -1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.665 3.788 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.430 4.895 0.616 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.606 3.844 0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.325 4.592 -0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.198 2.827 -0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.710 2.822 1.944 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.271 1.854 0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.066 2.926 1.269 1.00 0.00 H new ATOM 301 N SER A 19 -1.013 6.326 -1.520 1.00 0.00 N ATOM 302 CA SER A 19 0.323 6.864 -1.810 1.00 0.00 C ATOM 303 C SER A 19 1.314 6.053 -1.011 1.00 0.00 C ATOM 304 O SER A 19 0.980 5.490 0.011 1.00 0.00 O ATOM 305 CB SER A 19 0.391 8.309 -1.354 1.00 0.00 C ATOM 306 OG SER A 19 -0.802 8.983 -1.730 1.00 0.00 O ATOM 0 H SER A 19 -1.392 6.589 -0.610 1.00 0.00 H new ATOM 0 HA SER A 19 0.539 6.813 -2.877 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.521 8.354 -0.273 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.255 8.802 -1.800 1.00 0.00 H new ATOM 0 HG SER A 19 -1.422 8.999 -0.971 1.00 0.00 H new ATOM 312 N LEU A 20 2.528 5.989 -1.442 1.00 0.00 N ATOM 313 CA LEU A 20 3.513 5.222 -0.669 1.00 0.00 C ATOM 314 C LEU A 20 3.414 5.715 0.752 1.00 0.00 C ATOM 315 O LEU A 20 3.736 5.045 1.707 1.00 0.00 O ATOM 316 CB LEU A 20 4.889 5.519 -1.242 1.00 0.00 C ATOM 317 CG LEU A 20 5.936 4.568 -0.685 1.00 0.00 C ATOM 318 CD1 LEU A 20 6.605 5.196 0.521 1.00 0.00 C ATOM 319 CD2 LEU A 20 5.320 3.231 -0.272 1.00 0.00 C ATOM 0 H LEU A 20 2.878 6.432 -2.291 1.00 0.00 H new ATOM 0 HA LEU A 20 3.339 4.147 -0.709 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.859 5.434 -2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.168 6.547 -1.010 1.00 0.00 H new ATOM 0 HG LEU A 20 6.667 4.382 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.355 4.512 0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.085 6.129 0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.857 5.399 1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.099 2.578 0.121 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.566 3.400 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.856 2.761 -1.139 1.00 0.00 H new ATOM 331 N ASP A 21 2.896 6.880 0.861 1.00 0.00 N ATOM 332 CA ASP A 21 2.669 7.488 2.188 1.00 0.00 C ATOM 333 C ASP A 21 1.600 6.673 2.928 1.00 0.00 C ATOM 334 O ASP A 21 1.762 6.352 4.088 1.00 0.00 O ATOM 335 CB ASP A 21 2.199 8.937 2.022 1.00 0.00 C ATOM 336 CG ASP A 21 2.910 9.569 0.824 1.00 0.00 C ATOM 337 OD1 ASP A 21 4.036 9.184 0.559 1.00 0.00 O ATOM 338 OD2 ASP A 21 2.315 10.428 0.193 1.00 0.00 O ATOM 0 H ASP A 21 2.610 7.459 0.071 1.00 0.00 H new ATOM 0 HA ASP A 21 3.597 7.485 2.760 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.119 8.966 1.875 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.412 9.506 2.927 1.00 0.00 H new ATOM 343 N GLU A 22 0.497 6.322 2.287 1.00 0.00 N ATOM 344 CA GLU A 22 -0.545 5.532 3.001 1.00 0.00 C ATOM 345 C GLU A 22 -0.063 4.090 3.182 1.00 0.00 C ATOM 346 O GLU A 22 -0.259 3.488 4.216 1.00 0.00 O ATOM 347 CB GLU A 22 -1.843 5.538 2.203 1.00 0.00 C ATOM 348 CG GLU A 22 -2.547 6.881 2.382 1.00 0.00 C ATOM 349 CD GLU A 22 -1.594 8.017 2.007 1.00 0.00 C ATOM 350 OE1 GLU A 22 -1.562 8.377 0.843 1.00 0.00 O ATOM 351 OE2 GLU A 22 -0.913 8.508 2.892 1.00 0.00 O ATOM 0 H GLU A 22 0.286 6.550 1.315 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.724 5.982 3.978 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.634 5.363 1.148 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.491 4.728 2.538 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.439 6.921 1.757 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.876 6.995 3.415 1.00 0.00 H new ATOM 358 N PHE A 23 0.577 3.545 2.182 1.00 0.00 N ATOM 359 CA PHE A 23 1.098 2.162 2.270 1.00 0.00 C ATOM 360 C PHE A 23 2.328 2.158 3.188 1.00 0.00 C ATOM 361 O PHE A 23 2.654 1.159 3.792 1.00 0.00 O ATOM 362 CB PHE A 23 1.485 1.693 0.883 1.00 0.00 C ATOM 363 CG PHE A 23 2.045 0.291 0.919 1.00 0.00 C ATOM 364 CD1 PHE A 23 1.289 -0.762 1.445 1.00 0.00 C ATOM 365 CD2 PHE A 23 3.327 0.046 0.417 1.00 0.00 C ATOM 366 CE1 PHE A 23 1.817 -2.059 1.472 1.00 0.00 C ATOM 367 CE2 PHE A 23 3.856 -1.249 0.441 1.00 0.00 C ATOM 368 CZ PHE A 23 3.101 -2.302 0.971 1.00 0.00 C ATOM 0 H PHE A 23 0.761 4.013 1.295 1.00 0.00 H new ATOM 0 HA PHE A 23 0.339 1.493 2.676 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.613 1.723 0.229 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.225 2.372 0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.298 -0.575 1.830 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.910 0.859 0.010 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.233 -2.871 1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.846 -1.436 0.051 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.509 -3.302 0.993 1.00 0.00 H new ATOM 378 N ARG A 24 2.995 3.286 3.328 1.00 0.00 N ATOM 379 CA ARG A 24 4.173 3.364 4.251 1.00 0.00 C ATOM 380 C ARG A 24 3.640 3.544 5.672 1.00 0.00 C ATOM 381 O ARG A 24 4.185 3.043 6.629 1.00 0.00 O ATOM 382 CB ARG A 24 5.053 4.552 3.869 1.00 0.00 C ATOM 383 CG ARG A 24 6.148 4.721 4.912 1.00 0.00 C ATOM 384 CD ARG A 24 7.079 5.855 4.495 1.00 0.00 C ATOM 385 NE ARG A 24 6.337 7.146 4.529 1.00 0.00 N ATOM 386 CZ ARG A 24 6.992 8.276 4.508 1.00 0.00 C ATOM 387 NH1 ARG A 24 8.296 8.273 4.465 1.00 0.00 N ATOM 388 NH2 ARG A 24 6.342 9.407 4.532 1.00 0.00 N ATOM 0 H ARG A 24 2.772 4.154 2.841 1.00 0.00 H new ATOM 0 HA ARG A 24 4.773 2.457 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.493 4.392 2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.452 5.459 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.707 4.938 5.885 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.711 3.794 5.016 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.938 5.899 5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.466 5.672 3.492 1.00 0.00 H new ATOM 0 HE ARG A 24 5.318 7.148 4.569 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.804 7.388 4.448 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.808 9.155 4.449 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.323 9.409 4.567 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.853 10.289 4.516 1.00 0.00 H new ATOM 402 N GLU A 25 2.526 4.203 5.785 1.00 0.00 N ATOM 403 CA GLU A 25 1.886 4.362 7.121 1.00 0.00 C ATOM 404 C GLU A 25 1.274 3.001 7.417 1.00 0.00 C ATOM 405 O GLU A 25 1.326 2.473 8.506 1.00 0.00 O ATOM 406 CB GLU A 25 0.795 5.438 7.064 1.00 0.00 C ATOM 407 CG GLU A 25 1.402 6.804 7.396 1.00 0.00 C ATOM 408 CD GLU A 25 2.578 7.082 6.458 1.00 0.00 C ATOM 409 OE1 GLU A 25 3.556 6.356 6.537 1.00 0.00 O ATOM 410 OE2 GLU A 25 2.481 8.014 5.680 1.00 0.00 O ATOM 0 H GLU A 25 2.028 4.641 5.010 1.00 0.00 H new ATOM 0 HA GLU A 25 2.596 4.673 7.888 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.344 5.461 6.072 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.001 5.201 7.770 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.648 7.584 7.292 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.738 6.822 8.433 1.00 0.00 H new ATOM 417 N VAL A 26 0.739 2.436 6.381 1.00 0.00 N ATOM 418 CA VAL A 26 0.129 1.083 6.406 1.00 0.00 C ATOM 419 C VAL A 26 1.188 0.066 6.798 1.00 0.00 C ATOM 420 O VAL A 26 1.000 -0.789 7.638 1.00 0.00 O ATOM 421 CB VAL A 26 -0.245 0.803 4.951 1.00 0.00 C ATOM 422 CG1 VAL A 26 -0.055 -0.660 4.568 1.00 0.00 C ATOM 423 CG2 VAL A 26 -1.666 1.214 4.653 1.00 0.00 C ATOM 0 H VAL A 26 0.698 2.883 5.465 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.711 1.026 7.098 1.00 0.00 H new ATOM 0 HB VAL A 26 0.438 1.404 4.351 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.335 -0.802 3.524 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.990 -0.939 4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.683 -1.286 5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.895 1.000 3.609 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.348 0.658 5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.782 2.282 4.838 1.00 0.00 H new ATOM 433 N ALA A 27 2.283 0.155 6.116 1.00 0.00 N ATOM 434 CA ALA A 27 3.395 -0.791 6.316 1.00 0.00 C ATOM 435 C ALA A 27 4.079 -0.528 7.657 1.00 0.00 C ATOM 436 O ALA A 27 4.406 -1.432 8.394 1.00 0.00 O ATOM 437 CB ALA A 27 4.392 -0.602 5.165 1.00 0.00 C ATOM 0 H ALA A 27 2.457 0.867 5.407 1.00 0.00 H new ATOM 0 HA ALA A 27 3.021 -1.815 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.227 -1.292 5.290 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.894 -0.802 4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.764 0.422 5.171 1.00 0.00 H new ATOM 443 N LEU A 28 4.293 0.711 7.969 1.00 0.00 N ATOM 444 CA LEU A 28 4.957 1.051 9.256 1.00 0.00 C ATOM 445 C LEU A 28 3.981 0.831 10.408 1.00 0.00 C ATOM 446 O LEU A 28 4.376 0.545 11.521 1.00 0.00 O ATOM 447 CB LEU A 28 5.383 2.518 9.246 1.00 0.00 C ATOM 448 CG LEU A 28 6.731 2.692 8.522 1.00 0.00 C ATOM 449 CD1 LEU A 28 6.846 1.739 7.323 1.00 0.00 C ATOM 450 CD2 LEU A 28 6.852 4.139 8.032 1.00 0.00 C ATOM 0 H LEU A 28 4.037 1.510 7.388 1.00 0.00 H new ATOM 0 HA LEU A 28 5.832 0.414 9.383 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.620 3.119 8.752 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.465 2.884 10.269 1.00 0.00 H new ATOM 0 HG LEU A 28 7.533 2.458 9.222 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.808 1.886 6.833 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.768 0.708 7.669 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.043 1.946 6.616 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.804 4.271 7.518 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.035 4.360 7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.803 4.817 8.884 1.00 0.00 H new ATOM 462 N ALA A 29 2.710 0.987 10.163 1.00 0.00 N ATOM 463 CA ALA A 29 1.707 0.820 11.252 1.00 0.00 C ATOM 464 C ALA A 29 1.442 -0.658 11.581 1.00 0.00 C ATOM 465 O ALA A 29 1.606 -1.088 12.705 1.00 0.00 O ATOM 466 CB ALA A 29 0.399 1.461 10.787 1.00 0.00 C ATOM 0 H ALA A 29 2.321 1.224 9.251 1.00 0.00 H new ATOM 0 HA ALA A 29 2.097 1.292 12.154 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.356 1.354 11.566 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.564 2.519 10.585 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.055 0.967 9.878 1.00 0.00 H new ATOM 472 N PHE A 30 0.979 -1.424 10.626 1.00 0.00 N ATOM 473 CA PHE A 30 0.644 -2.857 10.909 1.00 0.00 C ATOM 474 C PHE A 30 1.852 -3.775 10.682 1.00 0.00 C ATOM 475 O PHE A 30 2.149 -4.623 11.498 1.00 0.00 O ATOM 476 CB PHE A 30 -0.506 -3.288 9.989 1.00 0.00 C ATOM 477 CG PHE A 30 -1.455 -4.193 10.743 1.00 0.00 C ATOM 478 CD1 PHE A 30 -2.484 -3.640 11.515 1.00 0.00 C ATOM 479 CD2 PHE A 30 -1.305 -5.584 10.668 1.00 0.00 C ATOM 480 CE1 PHE A 30 -3.364 -4.478 12.212 1.00 0.00 C ATOM 481 CE2 PHE A 30 -2.184 -6.420 11.367 1.00 0.00 C ATOM 482 CZ PHE A 30 -3.213 -5.867 12.138 1.00 0.00 C ATOM 0 H PHE A 30 0.818 -1.123 9.665 1.00 0.00 H new ATOM 0 HA PHE A 30 0.352 -2.943 11.956 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.039 -2.411 9.623 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.110 -3.807 9.116 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.599 -2.568 11.573 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.512 -6.011 10.072 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.159 -4.052 12.806 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.068 -7.492 11.311 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.891 -6.513 12.676 1.00 0.00 H new ATOM 492 N SER A 31 2.540 -3.624 9.584 1.00 0.00 N ATOM 493 CA SER A 31 3.717 -4.503 9.311 1.00 0.00 C ATOM 494 C SER A 31 5.001 -3.674 9.396 1.00 0.00 C ATOM 495 O SER A 31 5.617 -3.376 8.393 1.00 0.00 O ATOM 496 CB SER A 31 3.588 -5.093 7.906 1.00 0.00 C ATOM 497 OG SER A 31 4.882 -5.393 7.401 1.00 0.00 O ATOM 0 H SER A 31 2.340 -2.931 8.863 1.00 0.00 H new ATOM 0 HA SER A 31 3.753 -5.307 10.046 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.978 -5.996 7.933 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.083 -4.386 7.247 1.00 0.00 H new ATOM 0 HG SER A 31 4.862 -5.381 6.421 1.00 0.00 H new ATOM 503 N PRO A 32 5.396 -3.292 10.584 1.00 0.00 N ATOM 504 CA PRO A 32 6.620 -2.467 10.789 1.00 0.00 C ATOM 505 C PRO A 32 7.880 -3.149 10.256 1.00 0.00 C ATOM 506 O PRO A 32 8.884 -2.507 10.018 1.00 0.00 O ATOM 507 CB PRO A 32 6.704 -2.276 12.312 1.00 0.00 C ATOM 508 CG PRO A 32 5.815 -3.325 12.898 1.00 0.00 C ATOM 509 CD PRO A 32 4.732 -3.603 11.859 1.00 0.00 C ATOM 0 HA PRO A 32 6.558 -1.524 10.246 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.729 -2.389 12.665 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.375 -1.278 12.601 1.00 0.00 H new ATOM 0 HG2 PRO A 32 6.379 -4.230 13.123 1.00 0.00 H new ATOM 0 HG3 PRO A 32 5.375 -2.982 13.835 1.00 0.00 H new ATOM 0 HD2 PRO A 32 4.397 -4.640 11.895 1.00 0.00 H new ATOM 0 HD3 PRO A 32 3.853 -2.978 12.017 1.00 0.00 H new ATOM 517 N TYR A 33 7.851 -4.440 10.059 1.00 0.00 N ATOM 518 CA TYR A 33 9.061 -5.129 9.538 1.00 0.00 C ATOM 519 C TYR A 33 9.314 -4.682 8.098 1.00 0.00 C ATOM 520 O TYR A 33 10.393 -4.852 7.567 1.00 0.00 O ATOM 521 CB TYR A 33 8.839 -6.645 9.577 1.00 0.00 C ATOM 522 CG TYR A 33 8.009 -6.999 10.790 1.00 0.00 C ATOM 523 CD1 TYR A 33 8.447 -6.633 12.070 1.00 0.00 C ATOM 524 CD2 TYR A 33 6.802 -7.692 10.637 1.00 0.00 C ATOM 525 CE1 TYR A 33 7.679 -6.959 13.193 1.00 0.00 C ATOM 526 CE2 TYR A 33 6.033 -8.019 11.760 1.00 0.00 C ATOM 527 CZ TYR A 33 6.471 -7.653 13.039 1.00 0.00 C ATOM 528 OH TYR A 33 5.714 -7.975 14.146 1.00 0.00 O ATOM 0 H TYR A 33 7.046 -5.042 10.236 1.00 0.00 H new ATOM 0 HA TYR A 33 9.924 -4.875 10.154 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.334 -6.973 8.669 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.797 -7.163 9.614 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.378 -6.099 12.190 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.464 -7.975 9.651 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.017 -6.676 14.179 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.102 -8.553 11.640 1.00 0.00 H new ATOM 0 HH TYR A 33 4.907 -8.454 13.863 1.00 0.00 H new ATOM 538 N PHE A 34 8.331 -4.098 7.462 1.00 0.00 N ATOM 539 CA PHE A 34 8.538 -3.634 6.062 1.00 0.00 C ATOM 540 C PHE A 34 9.567 -2.510 6.076 1.00 0.00 C ATOM 541 O PHE A 34 9.278 -1.421 6.533 1.00 0.00 O ATOM 542 CB PHE A 34 7.233 -3.051 5.483 1.00 0.00 C ATOM 543 CG PHE A 34 6.512 -4.056 4.612 1.00 0.00 C ATOM 544 CD1 PHE A 34 7.180 -4.689 3.554 1.00 0.00 C ATOM 545 CD2 PHE A 34 5.168 -4.349 4.864 1.00 0.00 C ATOM 546 CE1 PHE A 34 6.501 -5.617 2.756 1.00 0.00 C ATOM 547 CE2 PHE A 34 4.488 -5.275 4.064 1.00 0.00 C ATOM 548 CZ PHE A 34 5.157 -5.911 3.012 1.00 0.00 C ATOM 0 H PHE A 34 7.403 -3.925 7.849 1.00 0.00 H new ATOM 0 HA PHE A 34 8.864 -4.481 5.458 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.580 -2.740 6.298 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.460 -2.159 4.899 1.00 0.00 H new ATOM 0 HD1 PHE A 34 8.217 -4.461 3.355 1.00 0.00 H new ATOM 0 HD2 PHE A 34 4.653 -3.860 5.678 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.015 -6.107 1.942 1.00 0.00 H new ATOM 0 HE2 PHE A 34 3.449 -5.498 4.258 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.635 -6.629 2.397 1.00 0.00 H new ATOM 558 N THR A 35 10.746 -2.719 5.565 1.00 0.00 N ATOM 559 CA THR A 35 11.695 -1.582 5.574 1.00 0.00 C ATOM 560 C THR A 35 11.293 -0.650 4.470 1.00 0.00 C ATOM 561 O THR A 35 10.676 -1.023 3.495 1.00 0.00 O ATOM 562 CB THR A 35 13.143 -1.982 5.327 1.00 0.00 C ATOM 563 OG1 THR A 35 13.973 -0.849 5.532 1.00 0.00 O ATOM 564 CG2 THR A 35 13.310 -2.472 3.893 1.00 0.00 C ATOM 0 H THR A 35 11.082 -3.592 5.158 1.00 0.00 H new ATOM 0 HA THR A 35 11.649 -1.133 6.566 1.00 0.00 H new ATOM 0 HB THR A 35 13.421 -2.782 6.013 1.00 0.00 H new ATOM 0 HG1 THR A 35 14.908 -1.096 5.377 1.00 0.00 H new ATOM 0 HG21 THR A 35 14.349 -2.756 3.724 1.00 0.00 H new ATOM 0 HG22 THR A 35 12.666 -3.335 3.726 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.035 -1.675 3.202 1.00 0.00 H new ATOM 572 N GLN A 36 11.641 0.554 4.636 1.00 0.00 N ATOM 573 CA GLN A 36 11.310 1.579 3.650 1.00 0.00 C ATOM 574 C GLN A 36 11.758 1.170 2.250 1.00 0.00 C ATOM 575 O GLN A 36 11.126 1.501 1.276 1.00 0.00 O ATOM 576 CB GLN A 36 12.071 2.798 4.086 1.00 0.00 C ATOM 577 CG GLN A 36 11.448 4.063 3.486 1.00 0.00 C ATOM 578 CD GLN A 36 9.924 4.023 3.603 1.00 0.00 C ATOM 579 OE1 GLN A 36 9.200 4.361 2.573 1.00 0.00 O flip ATOM 580 NE2 GLN A 36 9.388 3.688 4.641 1.00 0.00 N flip ATOM 0 H GLN A 36 12.163 0.894 5.444 1.00 0.00 H new ATOM 0 HA GLN A 36 10.234 1.745 3.600 1.00 0.00 H new ATOM 0 HB2 GLN A 36 12.069 2.865 5.174 1.00 0.00 H new ATOM 0 HB3 GLN A 36 13.112 2.715 3.774 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.834 4.943 4.000 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.735 4.154 2.438 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.956 3.424 5.446 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.370 3.671 4.707 1.00 0.00 H new ATOM 589 N GLU A 37 12.837 0.451 2.150 1.00 0.00 N ATOM 590 CA GLU A 37 13.330 0.027 0.807 1.00 0.00 C ATOM 591 C GLU A 37 12.379 -1.018 0.221 1.00 0.00 C ATOM 592 O GLU A 37 12.093 -1.016 -0.957 1.00 0.00 O ATOM 593 CB GLU A 37 14.736 -0.563 0.934 1.00 0.00 C ATOM 594 CG GLU A 37 15.429 -0.539 -0.431 1.00 0.00 C ATOM 595 CD GLU A 37 16.815 -1.175 -0.313 1.00 0.00 C ATOM 596 OE1 GLU A 37 16.884 -2.333 0.066 1.00 0.00 O ATOM 597 OE2 GLU A 37 17.785 -0.494 -0.605 1.00 0.00 O ATOM 0 H GLU A 37 13.402 0.136 2.939 1.00 0.00 H new ATOM 0 HA GLU A 37 13.367 0.892 0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.317 0.008 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.680 -1.586 1.306 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.830 -1.080 -1.164 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.518 0.487 -0.787 1.00 0.00 H new ATOM 604 N ASP A 38 11.880 -1.908 1.032 1.00 0.00 N ATOM 605 CA ASP A 38 10.942 -2.940 0.509 1.00 0.00 C ATOM 606 C ASP A 38 9.600 -2.274 0.200 1.00 0.00 C ATOM 607 O ASP A 38 8.905 -2.648 -0.721 1.00 0.00 O ATOM 608 CB ASP A 38 10.741 -4.032 1.561 1.00 0.00 C ATOM 609 CG ASP A 38 12.039 -4.825 1.727 1.00 0.00 C ATOM 610 OD1 ASP A 38 13.030 -4.432 1.134 1.00 0.00 O ATOM 611 OD2 ASP A 38 12.020 -5.810 2.446 1.00 0.00 O ATOM 0 H ASP A 38 12.080 -1.966 2.031 1.00 0.00 H new ATOM 0 HA ASP A 38 11.352 -3.388 -0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.450 -3.586 2.512 1.00 0.00 H new ATOM 0 HB3 ASP A 38 9.932 -4.697 1.260 1.00 0.00 H new ATOM 616 N ILE A 39 9.234 -1.289 0.971 1.00 0.00 N ATOM 617 CA ILE A 39 7.941 -0.587 0.736 1.00 0.00 C ATOM 618 C ILE A 39 8.067 0.312 -0.488 1.00 0.00 C ATOM 619 O ILE A 39 7.214 0.332 -1.342 1.00 0.00 O ATOM 620 CB ILE A 39 7.609 0.279 1.953 1.00 0.00 C ATOM 621 CG1 ILE A 39 7.690 -0.569 3.214 1.00 0.00 C ATOM 622 CG2 ILE A 39 6.192 0.831 1.834 1.00 0.00 C ATOM 623 CD1 ILE A 39 7.977 0.328 4.433 1.00 0.00 C ATOM 0 H ILE A 39 9.778 -0.938 1.759 1.00 0.00 H new ATOM 0 HA ILE A 39 7.153 -1.323 0.575 1.00 0.00 H new ATOM 0 HB ILE A 39 8.322 1.102 2.001 1.00 0.00 H new ATOM 0 HG12 ILE A 39 6.754 -1.108 3.361 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.476 -1.317 3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.967 1.446 2.705 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.112 1.437 0.932 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.483 0.005 1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 39 8.033 -0.286 5.332 1.00 0.00 H new ATOM 0 HD12 ILE A 39 8.925 0.847 4.288 1.00 0.00 H new ATOM 0 HD13 ILE A 39 7.176 1.059 4.543 1.00 0.00 H new ATOM 635 N VAL A 40 9.125 1.065 -0.562 1.00 0.00 N ATOM 636 CA VAL A 40 9.324 1.974 -1.715 1.00 0.00 C ATOM 637 C VAL A 40 9.762 1.183 -2.929 1.00 0.00 C ATOM 638 O VAL A 40 9.295 1.416 -4.019 1.00 0.00 O ATOM 639 CB VAL A 40 10.376 2.986 -1.346 1.00 0.00 C ATOM 640 CG1 VAL A 40 9.866 3.759 -0.139 1.00 0.00 C ATOM 641 CG2 VAL A 40 11.677 2.270 -1.020 1.00 0.00 C ATOM 0 H VAL A 40 9.868 1.088 0.137 1.00 0.00 H new ATOM 0 HA VAL A 40 8.390 2.481 -1.957 1.00 0.00 H new ATOM 0 HB VAL A 40 10.569 3.672 -2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.606 4.503 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.932 4.258 -0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.695 3.070 0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 40 12.439 3.003 -0.753 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.518 1.590 -0.183 1.00 0.00 H new ATOM 0 HG23 VAL A 40 12.008 1.703 -1.890 1.00 0.00 H new ATOM 651 N LYS A 41 10.631 0.228 -2.775 1.00 0.00 N ATOM 652 CA LYS A 41 11.017 -0.553 -3.966 1.00 0.00 C ATOM 653 C LYS A 41 9.735 -1.176 -4.493 1.00 0.00 C ATOM 654 O LYS A 41 9.360 -0.989 -5.629 1.00 0.00 O ATOM 655 CB LYS A 41 12.007 -1.655 -3.573 1.00 0.00 C ATOM 656 CG LYS A 41 12.434 -2.433 -4.821 1.00 0.00 C ATOM 657 CD LYS A 41 13.206 -3.685 -4.402 1.00 0.00 C ATOM 658 CE LYS A 41 13.496 -4.544 -5.633 1.00 0.00 C ATOM 659 NZ LYS A 41 12.221 -4.830 -6.351 1.00 0.00 N ATOM 0 H LYS A 41 11.078 -0.038 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 41 11.498 0.075 -4.716 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.880 -1.217 -3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.547 -2.330 -2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.558 -2.712 -5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.057 -1.805 -5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.139 -3.403 -3.915 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.627 -4.256 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.191 -4.027 -6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.975 -5.477 -5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.279 -5.765 -6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.432 -4.820 -5.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.062 -4.104 -7.079 1.00 0.00 H new ATOM 673 N PHE A 42 9.061 -1.915 -3.657 1.00 0.00 N ATOM 674 CA PHE A 42 7.801 -2.568 -4.080 1.00 0.00 C ATOM 675 C PHE A 42 6.730 -1.524 -4.422 1.00 0.00 C ATOM 676 O PHE A 42 6.073 -1.631 -5.436 1.00 0.00 O ATOM 677 CB PHE A 42 7.308 -3.488 -2.960 1.00 0.00 C ATOM 678 CG PHE A 42 6.458 -4.573 -3.576 1.00 0.00 C ATOM 679 CD1 PHE A 42 7.069 -5.569 -4.350 1.00 0.00 C ATOM 680 CD2 PHE A 42 5.072 -4.588 -3.385 1.00 0.00 C ATOM 681 CE1 PHE A 42 6.295 -6.579 -4.932 1.00 0.00 C ATOM 682 CE2 PHE A 42 4.300 -5.600 -3.968 1.00 0.00 C ATOM 683 CZ PHE A 42 4.911 -6.595 -4.740 1.00 0.00 C ATOM 0 H PHE A 42 9.335 -2.093 -2.691 1.00 0.00 H new ATOM 0 HA PHE A 42 7.992 -3.156 -4.978 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.153 -3.924 -2.428 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.730 -2.921 -2.230 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.139 -5.557 -4.497 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.599 -3.821 -2.790 1.00 0.00 H new ATOM 0 HE1 PHE A 42 6.767 -7.345 -5.529 1.00 0.00 H new ATOM 0 HE2 PHE A 42 3.230 -5.613 -3.822 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.313 -7.375 -5.187 1.00 0.00 H new ATOM 693 N PHE A 43 6.544 -0.507 -3.617 1.00 0.00 N ATOM 694 CA PHE A 43 5.512 0.512 -3.973 1.00 0.00 C ATOM 695 C PHE A 43 5.915 1.135 -5.299 1.00 0.00 C ATOM 696 O PHE A 43 5.156 1.191 -6.246 1.00 0.00 O ATOM 697 CB PHE A 43 5.483 1.580 -2.895 1.00 0.00 C ATOM 698 CG PHE A 43 4.611 2.740 -3.319 1.00 0.00 C ATOM 699 CD1 PHE A 43 5.077 3.674 -4.247 1.00 0.00 C ATOM 700 CD2 PHE A 43 3.353 2.908 -2.740 1.00 0.00 C ATOM 701 CE1 PHE A 43 4.278 4.762 -4.597 1.00 0.00 C ATOM 702 CE2 PHE A 43 2.565 4.004 -3.086 1.00 0.00 C ATOM 703 CZ PHE A 43 3.025 4.928 -4.015 1.00 0.00 C ATOM 0 H PHE A 43 7.050 -0.341 -2.747 1.00 0.00 H new ATOM 0 HA PHE A 43 4.525 0.058 -4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.106 1.155 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.495 1.932 -2.697 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.054 3.554 -4.692 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.989 2.187 -2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.633 5.479 -5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.594 4.135 -2.631 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.411 5.774 -4.285 1.00 0.00 H new ATOM 713 N GLU A 44 7.139 1.563 -5.368 1.00 0.00 N ATOM 714 CA GLU A 44 7.643 2.142 -6.640 1.00 0.00 C ATOM 715 C GLU A 44 7.394 1.100 -7.735 1.00 0.00 C ATOM 716 O GLU A 44 7.053 1.418 -8.857 1.00 0.00 O ATOM 717 CB GLU A 44 9.142 2.434 -6.526 1.00 0.00 C ATOM 718 CG GLU A 44 9.376 3.550 -5.497 1.00 0.00 C ATOM 719 CD GLU A 44 9.306 4.914 -6.189 1.00 0.00 C ATOM 720 OE1 GLU A 44 8.600 5.019 -7.179 1.00 0.00 O ATOM 721 OE2 GLU A 44 9.961 5.829 -5.719 1.00 0.00 O ATOM 0 H GLU A 44 7.812 1.538 -4.602 1.00 0.00 H new ATOM 0 HA GLU A 44 7.135 3.079 -6.870 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.676 1.532 -6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.539 2.732 -7.496 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.626 3.493 -4.708 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.349 3.422 -5.022 1.00 0.00 H new ATOM 728 N GLU A 45 7.560 -0.151 -7.392 1.00 0.00 N ATOM 729 CA GLU A 45 7.339 -1.260 -8.357 1.00 0.00 C ATOM 730 C GLU A 45 5.846 -1.529 -8.554 1.00 0.00 C ATOM 731 O GLU A 45 5.406 -1.887 -9.628 1.00 0.00 O ATOM 732 CB GLU A 45 7.958 -2.531 -7.782 1.00 0.00 C ATOM 733 CG GLU A 45 8.425 -3.433 -8.917 1.00 0.00 C ATOM 734 CD GLU A 45 7.234 -3.801 -9.803 1.00 0.00 C ATOM 735 OE1 GLU A 45 6.386 -4.546 -9.344 1.00 0.00 O ATOM 736 OE2 GLU A 45 7.192 -3.332 -10.930 1.00 0.00 O ATOM 0 H GLU A 45 7.846 -0.453 -6.461 1.00 0.00 H new ATOM 0 HA GLU A 45 7.787 -0.981 -9.311 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.799 -2.278 -7.136 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.229 -3.055 -7.165 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.188 -2.926 -9.508 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.883 -4.336 -8.513 1.00 0.00 H new ATOM 743 N ILE A 46 5.069 -1.399 -7.514 1.00 0.00 N ATOM 744 CA ILE A 46 3.618 -1.694 -7.640 1.00 0.00 C ATOM 745 C ILE A 46 2.874 -0.458 -8.143 1.00 0.00 C ATOM 746 O ILE A 46 1.988 -0.561 -8.966 1.00 0.00 O ATOM 747 CB ILE A 46 3.071 -2.173 -6.285 1.00 0.00 C ATOM 748 CG1 ILE A 46 2.118 -3.354 -6.515 1.00 0.00 C ATOM 749 CG2 ILE A 46 2.317 -1.055 -5.581 1.00 0.00 C ATOM 750 CD1 ILE A 46 2.915 -4.625 -6.830 1.00 0.00 C ATOM 0 H ILE A 46 5.376 -1.103 -6.588 1.00 0.00 H new ATOM 0 HA ILE A 46 3.465 -2.490 -8.368 1.00 0.00 H new ATOM 0 HB ILE A 46 3.909 -2.478 -5.659 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.503 -3.512 -5.629 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.440 -3.128 -7.338 1.00 0.00 H new ATOM 0 HG21 ILE A 46 1.939 -1.417 -4.625 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.989 -0.214 -5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.482 -0.732 -6.202 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.227 -5.455 -6.991 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.511 -4.468 -7.729 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.575 -4.857 -5.994 1.00 0.00 H new ATOM 762 N ASP A 47 3.245 0.716 -7.709 1.00 0.00 N ATOM 763 CA ASP A 47 2.564 1.923 -8.244 1.00 0.00 C ATOM 764 C ASP A 47 2.943 1.981 -9.714 1.00 0.00 C ATOM 765 O ASP A 47 3.866 2.668 -10.103 1.00 0.00 O ATOM 766 CB ASP A 47 3.067 3.176 -7.522 1.00 0.00 C ATOM 767 CG ASP A 47 2.534 4.422 -8.231 1.00 0.00 C ATOM 768 OD1 ASP A 47 1.373 4.415 -8.606 1.00 0.00 O ATOM 769 OD2 ASP A 47 3.297 5.362 -8.389 1.00 0.00 O ATOM 0 H ASP A 47 3.977 0.888 -7.020 1.00 0.00 H new ATOM 0 HA ASP A 47 1.484 1.877 -8.102 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.737 3.167 -6.483 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.157 3.189 -7.511 1.00 0.00 H new ATOM 774 N VAL A 48 2.283 1.209 -10.528 1.00 0.00 N ATOM 775 CA VAL A 48 2.631 1.130 -11.981 1.00 0.00 C ATOM 776 C VAL A 48 2.094 2.294 -12.800 1.00 0.00 C ATOM 777 O VAL A 48 2.602 2.601 -13.861 1.00 0.00 O ATOM 778 CB VAL A 48 1.947 -0.116 -12.528 1.00 0.00 C ATOM 779 CG1 VAL A 48 0.431 -0.022 -12.279 1.00 0.00 C ATOM 780 CG2 VAL A 48 2.196 -0.214 -14.033 1.00 0.00 C ATOM 0 H VAL A 48 1.502 0.617 -10.247 1.00 0.00 H new ATOM 0 HA VAL A 48 3.718 1.130 -12.058 1.00 0.00 H new ATOM 0 HB VAL A 48 2.350 -0.996 -12.027 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.058 -0.914 -12.671 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.242 0.055 -11.208 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.034 0.860 -12.782 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.707 -1.106 -14.425 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.791 0.669 -14.527 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.268 -0.276 -14.221 1.00 0.00 H new ATOM 790 N ASP A 49 1.050 2.896 -12.368 1.00 0.00 N ATOM 791 CA ASP A 49 0.455 3.985 -13.178 1.00 0.00 C ATOM 792 C ASP A 49 1.309 5.230 -13.017 1.00 0.00 C ATOM 793 O ASP A 49 1.235 6.162 -13.793 1.00 0.00 O ATOM 794 CB ASP A 49 -0.992 4.190 -12.720 1.00 0.00 C ATOM 795 CG ASP A 49 -1.307 5.673 -12.517 1.00 0.00 C ATOM 796 OD1 ASP A 49 -0.975 6.458 -13.390 1.00 0.00 O ATOM 797 OD2 ASP A 49 -1.888 5.995 -11.496 1.00 0.00 O ATOM 0 H ASP A 49 0.574 2.690 -11.490 1.00 0.00 H new ATOM 0 HA ASP A 49 0.434 3.741 -14.240 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.673 3.770 -13.460 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.161 3.650 -11.789 1.00 0.00 H new ATOM 802 N GLY A 50 2.168 5.221 -12.046 1.00 0.00 N ATOM 803 CA GLY A 50 3.088 6.358 -11.849 1.00 0.00 C ATOM 804 C GLY A 50 2.375 7.572 -11.257 1.00 0.00 C ATOM 805 O GLY A 50 2.948 8.640 -11.163 1.00 0.00 O ATOM 0 H GLY A 50 2.271 4.462 -11.372 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.901 6.057 -11.188 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.537 6.631 -12.804 1.00 0.00 H new ATOM 809 N ASN A 51 1.154 7.435 -10.827 1.00 0.00 N ATOM 810 CA ASN A 51 0.471 8.607 -10.221 1.00 0.00 C ATOM 811 C ASN A 51 1.047 8.783 -8.825 1.00 0.00 C ATOM 812 O ASN A 51 0.671 9.668 -8.082 1.00 0.00 O ATOM 813 CB ASN A 51 -1.036 8.358 -10.134 1.00 0.00 C ATOM 814 CG ASN A 51 -1.307 7.118 -9.280 1.00 0.00 C ATOM 815 OD1 ASN A 51 -0.303 6.399 -8.860 1.00 0.00 O flip ATOM 816 ND2 ASN A 51 -2.443 6.802 -8.991 1.00 0.00 N flip ATOM 0 H ASN A 51 0.606 6.575 -10.868 1.00 0.00 H new ATOM 0 HA ASN A 51 0.627 9.500 -10.827 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.533 9.226 -9.700 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.450 8.220 -11.133 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -3.228 7.364 -9.319 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.612 5.974 -8.420 1.00 0.00 H new ATOM 823 N GLY A 52 1.971 7.931 -8.474 1.00 0.00 N ATOM 824 CA GLY A 52 2.601 8.018 -7.135 1.00 0.00 C ATOM 825 C GLY A 52 1.658 7.423 -6.093 1.00 0.00 C ATOM 826 O GLY A 52 1.713 7.764 -4.927 1.00 0.00 O ATOM 0 H GLY A 52 2.316 7.174 -9.065 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.550 7.482 -7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 52 2.821 9.057 -6.891 1.00 0.00 H new ATOM 830 N GLU A 53 0.768 6.557 -6.505 1.00 0.00 N ATOM 831 CA GLU A 53 -0.196 5.965 -5.534 1.00 0.00 C ATOM 832 C GLU A 53 -0.538 4.526 -5.912 1.00 0.00 C ATOM 833 O GLU A 53 -0.412 4.121 -7.051 1.00 0.00 O ATOM 834 CB GLU A 53 -1.485 6.810 -5.523 1.00 0.00 C ATOM 835 CG GLU A 53 -1.174 8.244 -5.962 1.00 0.00 C ATOM 836 CD GLU A 53 -2.452 9.083 -5.895 1.00 0.00 C ATOM 837 OE1 GLU A 53 -3.471 8.544 -5.493 1.00 0.00 O ATOM 838 OE2 GLU A 53 -2.391 10.249 -6.247 1.00 0.00 O ATOM 0 H GLU A 53 0.668 6.236 -7.468 1.00 0.00 H new ATOM 0 HA GLU A 53 0.263 5.962 -4.545 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.225 6.369 -6.191 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.919 6.813 -4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.408 8.676 -5.318 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.776 8.247 -6.977 1.00 0.00 H new ATOM 845 N LEU A 54 -0.972 3.750 -4.951 1.00 0.00 N ATOM 846 CA LEU A 54 -1.328 2.344 -5.234 1.00 0.00 C ATOM 847 C LEU A 54 -2.706 2.274 -5.857 1.00 0.00 C ATOM 848 O LEU A 54 -3.688 2.667 -5.270 1.00 0.00 O ATOM 849 CB LEU A 54 -1.399 1.583 -3.926 1.00 0.00 C ATOM 850 CG LEU A 54 -0.036 1.442 -3.264 1.00 0.00 C ATOM 851 CD1 LEU A 54 1.127 1.582 -4.264 1.00 0.00 C ATOM 852 CD2 LEU A 54 0.034 2.496 -2.195 1.00 0.00 C ATOM 0 H LEU A 54 -1.093 4.040 -3.981 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.580 1.923 -5.906 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.079 2.096 -3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -1.817 0.593 -4.107 1.00 0.00 H new ATOM 0 HG LEU A 54 0.070 0.442 -2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.075 1.473 -3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.045 0.809 -5.028 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.085 2.564 -4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.997 2.437 -1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.078 3.481 -2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.767 2.336 -1.473 1.00 0.00 H new ATOM 864 N ASN A 55 -2.781 1.759 -7.033 1.00 0.00 N ATOM 865 CA ASN A 55 -4.107 1.643 -7.704 1.00 0.00 C ATOM 866 C ASN A 55 -4.840 0.416 -7.165 1.00 0.00 C ATOM 867 O ASN A 55 -4.326 -0.324 -6.350 1.00 0.00 O ATOM 868 CB ASN A 55 -3.961 1.515 -9.223 1.00 0.00 C ATOM 869 CG ASN A 55 -2.514 1.206 -9.591 1.00 0.00 C ATOM 870 OD1 ASN A 55 -1.597 1.840 -9.106 1.00 0.00 O ATOM 871 ND2 ASN A 55 -2.270 0.252 -10.443 1.00 0.00 N ATOM 0 H ASN A 55 -1.987 1.409 -7.570 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.673 2.550 -7.492 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.614 0.725 -9.593 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.276 2.440 -9.705 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.308 0.035 -10.705 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.041 -0.279 -10.849 1.00 0.00 H new ATOM 878 N ALA A 56 -6.046 0.214 -7.614 1.00 0.00 N ATOM 879 CA ALA A 56 -6.868 -0.940 -7.134 1.00 0.00 C ATOM 880 C ALA A 56 -6.213 -2.295 -7.480 1.00 0.00 C ATOM 881 O ALA A 56 -5.929 -3.093 -6.602 1.00 0.00 O ATOM 882 CB ALA A 56 -8.262 -0.812 -7.745 1.00 0.00 C ATOM 0 H ALA A 56 -6.507 0.807 -8.304 1.00 0.00 H new ATOM 0 HA ALA A 56 -6.938 -0.914 -6.047 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.883 -1.643 -7.411 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.713 0.129 -7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.186 -0.830 -8.832 1.00 0.00 H new ATOM 888 N ASP A 57 -5.974 -2.596 -8.724 1.00 0.00 N ATOM 889 CA ASP A 57 -5.352 -3.919 -9.044 1.00 0.00 C ATOM 890 C ASP A 57 -3.974 -4.031 -8.371 1.00 0.00 C ATOM 891 O ASP A 57 -3.605 -5.063 -7.822 1.00 0.00 O ATOM 892 CB ASP A 57 -5.186 -4.050 -10.559 1.00 0.00 C ATOM 893 CG ASP A 57 -4.653 -5.443 -10.895 1.00 0.00 C ATOM 894 OD1 ASP A 57 -3.505 -5.710 -10.576 1.00 0.00 O ATOM 895 OD2 ASP A 57 -5.399 -6.221 -11.468 1.00 0.00 O ATOM 0 H ASP A 57 -6.177 -1.998 -9.525 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.998 -4.715 -8.672 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.142 -3.885 -11.056 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.500 -3.288 -10.928 1.00 0.00 H new ATOM 900 N GLU A 58 -3.216 -2.974 -8.391 1.00 0.00 N ATOM 901 CA GLU A 58 -1.878 -3.015 -7.750 1.00 0.00 C ATOM 902 C GLU A 58 -2.082 -3.102 -6.245 1.00 0.00 C ATOM 903 O GLU A 58 -1.294 -3.684 -5.527 1.00 0.00 O ATOM 904 CB GLU A 58 -1.084 -1.755 -8.120 1.00 0.00 C ATOM 905 CG GLU A 58 -0.614 -1.845 -9.575 1.00 0.00 C ATOM 906 CD GLU A 58 0.359 -3.013 -9.746 1.00 0.00 C ATOM 907 OE1 GLU A 58 -0.103 -4.116 -9.993 1.00 0.00 O ATOM 908 OE2 GLU A 58 1.553 -2.785 -9.635 1.00 0.00 O ATOM 0 H GLU A 58 -3.465 -2.084 -8.823 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.312 -3.880 -8.096 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.705 -0.870 -7.983 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.225 -1.648 -7.457 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.472 -1.978 -10.234 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.129 -0.913 -9.866 1.00 0.00 H new ATOM 915 N PHE A 59 -3.156 -2.543 -5.768 1.00 0.00 N ATOM 916 CA PHE A 59 -3.453 -2.600 -4.315 1.00 0.00 C ATOM 917 C PHE A 59 -3.470 -4.059 -3.875 1.00 0.00 C ATOM 918 O PHE A 59 -2.926 -4.424 -2.852 1.00 0.00 O ATOM 919 CB PHE A 59 -4.865 -2.070 -4.079 1.00 0.00 C ATOM 920 CG PHE A 59 -4.849 -0.658 -3.610 1.00 0.00 C ATOM 921 CD1 PHE A 59 -4.114 -0.297 -2.489 1.00 0.00 C ATOM 922 CD2 PHE A 59 -5.586 0.295 -4.302 1.00 0.00 C ATOM 923 CE1 PHE A 59 -4.122 1.021 -2.071 1.00 0.00 C ATOM 924 CE2 PHE A 59 -5.591 1.602 -3.891 1.00 0.00 C ATOM 925 CZ PHE A 59 -4.863 1.974 -2.778 1.00 0.00 C ATOM 0 H PHE A 59 -3.847 -2.045 -6.329 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.707 -2.020 -3.772 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -5.440 -2.141 -5.002 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -5.370 -2.693 -3.341 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.542 -1.037 -1.949 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -6.159 0.004 -5.170 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.556 1.315 -1.199 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -6.162 2.339 -4.436 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.866 3.004 -2.452 1.00 0.00 H new ATOM 935 N THR A 60 -4.108 -4.898 -4.648 1.00 0.00 N ATOM 936 CA THR A 60 -4.179 -6.337 -4.285 1.00 0.00 C ATOM 937 C THR A 60 -2.782 -6.921 -4.337 1.00 0.00 C ATOM 938 O THR A 60 -2.376 -7.660 -3.467 1.00 0.00 O ATOM 939 CB THR A 60 -5.090 -7.057 -5.271 1.00 0.00 C ATOM 940 OG1 THR A 60 -4.447 -7.148 -6.535 1.00 0.00 O ATOM 941 CG2 THR A 60 -6.384 -6.260 -5.404 1.00 0.00 C ATOM 0 H THR A 60 -4.582 -4.645 -5.515 1.00 0.00 H new ATOM 0 HA THR A 60 -4.583 -6.457 -3.280 1.00 0.00 H new ATOM 0 HB THR A 60 -5.309 -8.064 -4.915 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.282 -6.247 -6.884 1.00 0.00 H new ATOM 0 HG21 THR A 60 -7.049 -6.761 -6.107 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.870 -6.190 -4.431 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.158 -5.258 -5.769 1.00 0.00 H new ATOM 949 N SER A 61 -2.034 -6.576 -5.339 1.00 0.00 N ATOM 950 CA SER A 61 -0.644 -7.094 -5.422 1.00 0.00 C ATOM 951 C SER A 61 0.217 -6.346 -4.397 1.00 0.00 C ATOM 952 O SER A 61 1.254 -6.831 -3.937 1.00 0.00 O ATOM 953 CB SER A 61 -0.092 -6.849 -6.826 1.00 0.00 C ATOM 954 OG SER A 61 1.118 -7.578 -6.989 1.00 0.00 O ATOM 0 H SER A 61 -2.320 -5.962 -6.101 1.00 0.00 H new ATOM 0 HA SER A 61 -0.630 -8.164 -5.213 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.821 -7.159 -7.575 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.088 -5.785 -6.978 1.00 0.00 H new ATOM 0 HG SER A 61 1.474 -7.424 -7.889 1.00 0.00 H new ATOM 960 N CYS A 62 -0.257 -5.211 -3.941 1.00 0.00 N ATOM 961 CA CYS A 62 0.501 -4.465 -2.902 1.00 0.00 C ATOM 962 C CYS A 62 0.366 -5.228 -1.601 1.00 0.00 C ATOM 963 O CYS A 62 1.316 -5.416 -0.869 1.00 0.00 O ATOM 964 CB CYS A 62 -0.079 -3.058 -2.746 1.00 0.00 C ATOM 965 SG CYS A 62 0.971 -2.093 -1.631 1.00 0.00 S ATOM 0 H CYS A 62 -1.129 -4.777 -4.244 1.00 0.00 H new ATOM 0 HA CYS A 62 1.550 -4.373 -3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -0.142 -2.569 -3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.093 -3.113 -2.351 1.00 0.00 H new ATOM 0 HG CYS A 62 0.787 -2.492 -0.408 1.00 0.00 H new ATOM 971 N ILE A 63 -0.812 -5.696 -1.327 1.00 0.00 N ATOM 972 CA ILE A 63 -1.021 -6.482 -0.096 1.00 0.00 C ATOM 973 C ILE A 63 -0.531 -7.894 -0.366 1.00 0.00 C ATOM 974 O ILE A 63 0.028 -8.530 0.505 1.00 0.00 O ATOM 975 CB ILE A 63 -2.506 -6.480 0.276 1.00 0.00 C ATOM 976 CG1 ILE A 63 -2.823 -5.226 1.098 1.00 0.00 C ATOM 977 CG2 ILE A 63 -2.845 -7.719 1.110 1.00 0.00 C ATOM 978 CD1 ILE A 63 -2.165 -4.009 0.457 1.00 0.00 C ATOM 0 H ILE A 63 -1.641 -5.566 -1.907 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.471 -6.052 0.741 1.00 0.00 H new ATOM 0 HB ILE A 63 -3.098 -6.489 -0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.902 -5.080 1.155 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.464 -5.349 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.904 -7.705 1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.623 -8.617 0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.249 -7.717 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.393 -3.120 1.045 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.085 -4.155 0.424 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.545 -3.881 -0.556 1.00 0.00 H new