USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 6 HIS :FLIP no HE2:sc= -0.384 F(o=-3.5,f=-2.2) USER MOD Set 1.2: A 14 HIS : no HE2:sc= -0.73 K(o=-2.2,f=-3.8) USER MOD Set 1.3: B 6 HIS : no HD1:sc= -0.379 K(o=-2.2,f=-3.1) USER MOD Set 1.4: B 14 HIS : no HE2:sc= -0.72 K(o=-2.2,f=-3.1) USER MOD Single : A 1 ASP N :NH3+ 151:sc= 0.697 (180deg=0.3) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.161 K(o=-0.16,f=-2.4!) USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0481) USER MOD Single : B 1 ASP N :NH3+ 164:sc= 0.432 (180deg=0.318) USER MOD Single : B 8 SER OG : rot -173:sc= 1.8 USER MOD Single : B 15 GLN : amide:sc= -0.514 X(o=-0.51,f=-0.32) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 30.838 15.645 22.961 1.00 0.00 N ATOM 8 CA ASP A 1 29.795 14.635 22.737 1.00 0.00 C ATOM 9 C ASP A 1 28.433 15.197 23.165 1.00 0.00 C ATOM 10 O ASP A 1 28.350 15.982 24.111 1.00 0.00 O ATOM 11 CB ASP A 1 30.149 13.298 23.424 1.00 0.00 C ATOM 12 CG ASP A 1 29.291 12.089 23.038 1.00 0.00 C ATOM 13 OD1 ASP A 1 28.559 12.152 22.021 1.00 0.00 O ATOM 14 OD2 ASP A 1 29.386 11.093 23.783 1.00 0.00 O ATOM 0 H1 ASP A 1 31.744 15.172 23.153 1.00 0.00 H new ATOM 0 H2 ASP A 1 30.931 16.242 22.114 1.00 0.00 H new ATOM 0 H3 ASP A 1 30.578 16.238 23.775 1.00 0.00 H new ATOM 0 HA ASP A 1 29.732 14.407 21.673 1.00 0.00 H new ATOM 0 HB2 ASP A 1 31.190 13.064 23.201 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.077 13.438 24.503 1.00 0.00 H new ATOM 19 N ALA A 2 27.362 14.789 22.474 1.00 0.00 N ATOM 20 CA ALA A 2 26.008 15.272 22.734 1.00 0.00 C ATOM 21 C ALA A 2 24.911 14.414 22.097 1.00 0.00 C ATOM 22 O ALA A 2 23.779 14.497 22.567 1.00 0.00 O ATOM 23 CB ALA A 2 25.888 16.719 22.235 1.00 0.00 C ATOM 0 H ALA A 2 27.415 14.110 21.715 1.00 0.00 H new ATOM 0 HA ALA A 2 25.853 15.212 23.811 1.00 0.00 H new ATOM 0 HB1 ALA A 2 24.880 17.087 22.425 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.608 17.346 22.760 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.090 16.753 21.164 1.00 0.00 H new ATOM 29 N GLU A 3 25.210 13.623 21.052 1.00 0.00 N ATOM 30 CA GLU A 3 24.214 12.978 20.187 1.00 0.00 C ATOM 31 C GLU A 3 23.384 11.915 20.910 1.00 0.00 C ATOM 32 O GLU A 3 22.268 11.637 20.478 1.00 0.00 O ATOM 33 CB GLU A 3 24.853 12.366 18.929 1.00 0.00 C ATOM 34 CG GLU A 3 25.683 13.357 18.099 1.00 0.00 C ATOM 35 CD GLU A 3 27.148 13.335 18.518 1.00 0.00 C ATOM 36 OE1 GLU A 3 27.492 14.117 19.428 1.00 0.00 O ATOM 37 OE2 GLU A 3 27.893 12.525 17.927 1.00 0.00 O ATOM 0 H GLU A 3 26.171 13.412 20.782 1.00 0.00 H new ATOM 0 HA GLU A 3 23.538 13.779 19.888 1.00 0.00 H new ATOM 0 HB2 GLU A 3 25.492 11.535 19.227 1.00 0.00 H new ATOM 0 HB3 GLU A 3 24.065 11.952 18.299 1.00 0.00 H new ATOM 0 HG2 GLU A 3 25.601 13.108 17.041 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.282 14.363 18.221 1.00 0.00 H new ATOM 44 N PHE A 4 23.892 11.379 22.031 1.00 0.00 N ATOM 45 CA PHE A 4 23.152 10.537 22.968 1.00 0.00 C ATOM 46 C PHE A 4 21.829 11.167 23.434 1.00 0.00 C ATOM 47 O PHE A 4 20.915 10.436 23.809 1.00 0.00 O ATOM 48 CB PHE A 4 24.047 10.250 24.185 1.00 0.00 C ATOM 49 CG PHE A 4 24.652 11.467 24.863 1.00 0.00 C ATOM 50 CD1 PHE A 4 23.893 12.229 25.775 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.985 11.831 24.596 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.456 13.356 26.396 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.555 12.945 25.237 1.00 0.00 C ATOM 54 CZ PHE A 4 25.788 13.713 26.127 1.00 0.00 C ATOM 0 H PHE A 4 24.861 11.528 22.314 1.00 0.00 H new ATOM 0 HA PHE A 4 22.889 9.617 22.446 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.461 9.701 24.922 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.858 9.593 23.869 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.875 11.945 25.997 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.572 11.253 23.897 1.00 0.00 H new ATOM 0 HE1 PHE A 4 23.865 13.948 27.080 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.584 13.210 25.044 1.00 0.00 H new ATOM 0 HZ PHE A 4 26.222 14.579 26.605 1.00 0.00 H new ATOM 64 N GLY A 5 21.729 12.503 23.406 1.00 0.00 N ATOM 65 CA GLY A 5 20.530 13.259 23.726 1.00 0.00 C ATOM 66 C GLY A 5 20.232 14.388 22.734 1.00 0.00 C ATOM 67 O GLY A 5 19.370 15.202 23.047 1.00 0.00 O ATOM 0 H GLY A 5 22.515 13.100 23.149 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.679 12.579 23.755 1.00 0.00 H new ATOM 0 HA3 GLY A 5 20.634 13.683 24.725 1.00 0.00 H new ATOM 71 N HIS A 6 20.925 14.457 21.583 1.00 0.00 N ATOM 72 CA HIS A 6 20.804 15.525 20.587 1.00 0.00 C ATOM 73 C HIS A 6 20.456 14.965 19.205 1.00 0.00 C ATOM 74 O HIS A 6 21.111 14.047 18.711 1.00 0.00 O ATOM 75 CB HIS A 6 22.117 16.338 20.522 1.00 0.00 C ATOM 76 CG HIS A 6 22.216 17.264 19.334 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.595 16.876 18.080 1.00 0.00 N flip ATOM 78 CD2 HIS A 6 21.843 18.609 19.305 1.00 0.00 C flip ATOM 79 CE1 HIS A 6 22.425 17.961 17.262 1.00 0.00 C flip ATOM 80 NE2 HIS A 6 21.978 18.974 18.017 1.00 0.00 N flip ATOM 0 H HIS A 6 21.605 13.745 21.317 1.00 0.00 H new ATOM 0 HA HIS A 6 19.990 16.182 20.893 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.212 16.926 21.435 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.959 15.646 20.499 1.00 0.00 H new ATOM 0 HD1 HIS A 6 22.938 15.955 17.806 1.00 0.00 H new ATOM 0 HD2 HIS A 6 21.518 19.221 20.133 1.00 0.00 H new ATOM 0 HE1 HIS A 6 22.617 17.994 16.200 1.00 0.00 H new ATOM 88 N ASP A 7 19.492 15.628 18.551 1.00 0.00 N ATOM 89 CA ASP A 7 19.234 15.540 17.113 1.00 0.00 C ATOM 90 C ASP A 7 19.249 16.928 16.447 1.00 0.00 C ATOM 91 O ASP A 7 19.561 17.044 15.265 1.00 0.00 O ATOM 92 CB ASP A 7 17.873 14.861 16.890 1.00 0.00 C ATOM 93 CG ASP A 7 16.680 15.812 17.070 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.471 16.274 18.215 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.997 16.075 16.057 1.00 0.00 O ATOM 0 H ASP A 7 18.850 16.261 19.028 1.00 0.00 H new ATOM 0 HA ASP A 7 20.027 14.950 16.654 1.00 0.00 H new ATOM 0 HB2 ASP A 7 17.845 14.441 15.884 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.772 14.028 17.586 1.00 0.00 H new ATOM 100 N SER A 8 18.903 17.976 17.206 1.00 0.00 N ATOM 101 CA SER A 8 18.614 19.319 16.717 1.00 0.00 C ATOM 102 C SER A 8 18.581 20.277 17.918 1.00 0.00 C ATOM 103 O SER A 8 19.304 20.065 18.893 1.00 0.00 O ATOM 104 CB SER A 8 17.306 19.306 15.896 1.00 0.00 C ATOM 105 OG SER A 8 16.169 19.075 16.706 1.00 0.00 O ATOM 0 H SER A 8 18.815 17.902 18.219 1.00 0.00 H new ATOM 0 HA SER A 8 19.390 19.673 16.039 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.194 20.259 15.379 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.367 18.533 15.130 1.00 0.00 H new ATOM 0 HG SER A 8 15.364 19.076 16.147 1.00 0.00 H new ATOM 111 N GLY A 9 17.737 21.314 17.872 1.00 0.00 N ATOM 112 CA GLY A 9 17.479 22.172 19.014 1.00 0.00 C ATOM 113 C GLY A 9 17.775 23.643 18.760 1.00 0.00 C ATOM 114 O GLY A 9 17.977 24.345 19.739 1.00 0.00 O ATOM 0 H GLY A 9 17.216 21.575 17.035 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.434 22.067 19.306 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.081 21.830 19.856 1.00 0.00 H new ATOM 118 N PHE A 10 17.819 24.104 17.500 1.00 0.00 N ATOM 119 CA PHE A 10 18.283 25.442 17.117 1.00 0.00 C ATOM 120 C PHE A 10 17.212 26.549 17.100 1.00 0.00 C ATOM 121 O PHE A 10 17.574 27.724 17.090 1.00 0.00 O ATOM 122 CB PHE A 10 18.990 25.332 15.759 1.00 0.00 C ATOM 123 CG PHE A 10 18.131 24.763 14.643 1.00 0.00 C ATOM 124 CD1 PHE A 10 17.253 25.608 13.943 1.00 0.00 C ATOM 125 CD2 PHE A 10 18.193 23.397 14.308 1.00 0.00 C ATOM 126 CE1 PHE A 10 16.433 25.097 12.922 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.384 22.887 13.279 1.00 0.00 C ATOM 128 CZ PHE A 10 16.507 23.735 12.584 1.00 0.00 C ATOM 0 H PHE A 10 17.525 23.541 16.702 1.00 0.00 H new ATOM 0 HA PHE A 10 18.964 25.770 17.902 1.00 0.00 H new ATOM 0 HB2 PHE A 10 19.337 26.322 15.464 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.874 24.705 15.874 1.00 0.00 H new ATOM 0 HD1 PHE A 10 17.208 26.658 14.191 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.863 22.740 14.843 1.00 0.00 H new ATOM 0 HE1 PHE A 10 15.749 25.749 12.399 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.437 21.839 13.022 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.890 23.341 11.790 1.00 0.00 H new ATOM 138 N GLU A 11 15.921 26.196 17.132 1.00 0.00 N ATOM 139 CA GLU A 11 14.751 27.084 17.079 1.00 0.00 C ATOM 140 C GLU A 11 13.522 26.208 17.349 1.00 0.00 C ATOM 141 O GLU A 11 12.812 26.425 18.328 1.00 0.00 O ATOM 142 CB GLU A 11 14.738 27.867 15.746 1.00 0.00 C ATOM 143 CG GLU A 11 13.378 28.188 15.104 1.00 0.00 C ATOM 144 CD GLU A 11 13.181 27.397 13.806 1.00 0.00 C ATOM 145 OE1 GLU A 11 12.993 26.166 13.902 1.00 0.00 O ATOM 146 OE2 GLU A 11 13.231 28.034 12.732 1.00 0.00 O ATOM 0 H GLU A 11 15.647 25.216 17.200 1.00 0.00 H new ATOM 0 HA GLU A 11 14.767 27.866 17.838 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.260 28.810 15.909 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.323 27.300 15.021 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.577 27.950 15.804 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.313 29.256 14.896 1.00 0.00 H new ATOM 153 N VAL A 12 13.386 25.124 16.579 1.00 0.00 N ATOM 154 CA VAL A 12 13.016 23.803 17.079 1.00 0.00 C ATOM 155 C VAL A 12 13.745 23.549 18.413 1.00 0.00 C ATOM 156 O VAL A 12 14.928 23.852 18.518 1.00 0.00 O ATOM 157 CB VAL A 12 13.398 22.779 15.975 1.00 0.00 C ATOM 158 CG1 VAL A 12 14.900 22.765 15.625 1.00 0.00 C ATOM 159 CG2 VAL A 12 12.973 21.347 16.310 1.00 0.00 C ATOM 0 H VAL A 12 13.534 25.144 15.570 1.00 0.00 H new ATOM 0 HA VAL A 12 11.949 23.714 17.285 1.00 0.00 H new ATOM 0 HB VAL A 12 12.841 23.132 15.107 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.085 22.024 14.847 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.199 23.750 15.267 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.478 22.511 16.513 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.269 20.681 15.500 1.00 0.00 H new ATOM 0 HG22 VAL A 12 13.456 21.031 17.234 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.891 21.308 16.435 1.00 0.00 H new ATOM 169 N ARG A 13 13.072 23.020 19.443 1.00 0.00 N ATOM 170 CA ARG A 13 13.748 22.599 20.676 1.00 0.00 C ATOM 171 C ARG A 13 14.141 21.119 20.580 1.00 0.00 C ATOM 172 O ARG A 13 13.770 20.433 19.630 1.00 0.00 O ATOM 173 CB ARG A 13 12.883 22.892 21.916 1.00 0.00 C ATOM 174 CG ARG A 13 12.516 24.373 22.133 1.00 0.00 C ATOM 175 CD ARG A 13 13.666 25.365 21.885 1.00 0.00 C ATOM 176 NE ARG A 13 13.447 26.648 22.574 1.00 0.00 N ATOM 177 CZ ARG A 13 13.190 27.852 22.034 1.00 0.00 C ATOM 178 NH1 ARG A 13 13.036 28.038 20.721 1.00 0.00 N ATOM 179 NH2 ARG A 13 13.081 28.914 22.837 1.00 0.00 N ATOM 0 H ARG A 13 12.063 22.874 19.447 1.00 0.00 H new ATOM 0 HA ARG A 13 14.662 23.181 20.792 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.962 22.315 21.840 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.411 22.533 22.799 1.00 0.00 H new ATOM 0 HG2 ARG A 13 11.686 24.628 21.473 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.160 24.499 23.156 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.603 24.926 22.226 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.768 25.541 20.814 1.00 0.00 H new ATOM 0 HE ARG A 13 13.497 26.619 23.592 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.112 27.247 20.081 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.842 28.971 20.357 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.193 28.805 23.845 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.886 29.834 22.442 1.00 0.00 H new ATOM 193 N HIS A 14 14.906 20.632 21.565 1.00 0.00 N ATOM 194 CA HIS A 14 15.325 19.238 21.663 1.00 0.00 C ATOM 195 C HIS A 14 14.115 18.304 21.593 1.00 0.00 C ATOM 196 O HIS A 14 13.149 18.478 22.337 1.00 0.00 O ATOM 197 CB HIS A 14 16.126 19.019 22.958 1.00 0.00 C ATOM 198 CG HIS A 14 17.606 18.990 22.715 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.453 17.966 23.053 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.332 19.895 21.998 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.655 18.244 22.531 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.631 19.401 21.856 1.00 0.00 N ATOM 0 H HIS A 14 15.255 21.211 22.328 1.00 0.00 H new ATOM 0 HA HIS A 14 15.971 19.003 20.818 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.892 19.814 23.666 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.817 18.081 23.419 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.211 17.141 23.603 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.966 20.833 21.607 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.528 17.618 22.640 1.00 0.00 H new ATOM 210 N GLN A 15 14.189 17.330 20.677 1.00 0.00 N ATOM 211 CA GLN A 15 13.093 16.427 20.349 1.00 0.00 C ATOM 212 C GLN A 15 13.225 15.102 21.113 1.00 0.00 C ATOM 213 O GLN A 15 14.179 14.889 21.863 1.00 0.00 O ATOM 214 CB GLN A 15 13.037 16.209 18.822 1.00 0.00 C ATOM 215 CG GLN A 15 13.000 17.489 17.965 1.00 0.00 C ATOM 216 CD GLN A 15 11.705 18.298 18.105 1.00 0.00 C ATOM 217 OE1 GLN A 15 11.249 18.612 19.201 1.00 0.00 O ATOM 218 NE2 GLN A 15 11.095 18.657 16.979 1.00 0.00 N ATOM 0 H GLN A 15 15.034 17.149 20.135 1.00 0.00 H new ATOM 0 HA GLN A 15 12.152 16.879 20.662 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.905 15.620 18.526 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.154 15.613 18.591 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.843 18.122 18.240 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.134 17.217 16.918 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.488 18.387 16.077 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.234 19.202 17.017 1.00 0.00 H new ATOM 227 N LYS A 16 12.233 14.221 20.922 1.00 0.00 N ATOM 228 CA LYS A 16 12.108 12.934 21.599 1.00 0.00 C ATOM 229 C LYS A 16 11.927 11.845 20.531 1.00 0.00 C ATOM 230 O LYS A 16 12.857 11.579 19.775 1.00 0.00 O ATOM 231 CB LYS A 16 10.968 12.999 22.636 1.00 0.00 C ATOM 232 CG LYS A 16 11.277 13.985 23.772 1.00 0.00 C ATOM 233 CD LYS A 16 10.178 13.973 24.843 1.00 0.00 C ATOM 234 CE LYS A 16 10.530 14.924 25.990 1.00 0.00 C ATOM 235 NZ LYS A 16 10.478 16.334 25.573 1.00 0.00 N ATOM 0 H LYS A 16 11.471 14.397 20.267 1.00 0.00 H new ATOM 0 HA LYS A 16 13.005 12.684 22.165 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.044 13.296 22.140 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.801 12.006 23.054 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.233 13.728 24.228 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.378 14.991 23.364 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.227 14.267 24.399 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.050 12.962 25.229 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.839 14.765 26.818 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.529 14.692 26.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.589 16.947 26.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.246 16.525 24.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.562 16.528 25.120 1.00 0.00 H new ATOM 259 N ASP B 1 30.218 14.273 17.059 1.00 0.00 N ATOM 260 CA ASP B 1 29.926 15.377 17.975 1.00 0.00 C ATOM 261 C ASP B 1 28.722 16.200 17.486 1.00 0.00 C ATOM 262 O ASP B 1 28.385 16.195 16.302 1.00 0.00 O ATOM 263 CB ASP B 1 31.145 16.304 18.150 1.00 0.00 C ATOM 264 CG ASP B 1 31.072 17.229 19.366 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.391 16.855 20.345 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.699 18.308 19.306 1.00 0.00 O ATOM 0 H1 ASP B 1 31.172 13.906 17.251 1.00 0.00 H new ATOM 0 H2 ASP B 1 29.521 13.514 17.197 1.00 0.00 H new ATOM 0 H3 ASP B 1 30.169 14.614 16.078 1.00 0.00 H new ATOM 0 HA ASP B 1 29.685 14.932 18.940 1.00 0.00 H new ATOM 0 HB2 ASP B 1 32.043 15.691 18.230 1.00 0.00 H new ATOM 0 HB3 ASP B 1 31.254 16.913 17.253 1.00 0.00 H new ATOM 271 N ALA B 2 28.136 16.976 18.401 1.00 0.00 N ATOM 272 CA ALA B 2 27.264 18.106 18.100 1.00 0.00 C ATOM 273 C ALA B 2 27.550 19.306 19.017 1.00 0.00 C ATOM 274 O ALA B 2 27.023 20.380 18.738 1.00 0.00 O ATOM 275 CB ALA B 2 25.800 17.666 18.190 1.00 0.00 C ATOM 0 H ALA B 2 28.261 16.828 19.402 1.00 0.00 H new ATOM 0 HA ALA B 2 27.467 18.438 17.082 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.151 18.512 17.965 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.616 16.866 17.473 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.590 17.306 19.197 1.00 0.00 H new ATOM 281 N GLU B 3 28.378 19.135 20.067 1.00 0.00 N ATOM 282 CA GLU B 3 28.699 20.118 21.112 1.00 0.00 C ATOM 283 C GLU B 3 29.298 21.421 20.552 1.00 0.00 C ATOM 284 O GLU B 3 29.107 22.475 21.155 1.00 0.00 O ATOM 285 CB GLU B 3 29.622 19.454 22.158 1.00 0.00 C ATOM 286 CG GLU B 3 29.331 19.830 23.622 1.00 0.00 C ATOM 287 CD GLU B 3 29.680 21.264 24.024 1.00 0.00 C ATOM 288 OE1 GLU B 3 30.717 21.768 23.546 1.00 0.00 O ATOM 289 OE2 GLU B 3 28.937 21.811 24.870 1.00 0.00 O ATOM 0 H GLU B 3 28.868 18.253 20.214 1.00 0.00 H new ATOM 0 HA GLU B 3 27.770 20.423 21.593 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.542 18.372 22.055 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.654 19.720 21.930 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.271 19.667 23.815 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.882 19.147 24.269 1.00 0.00 H new ATOM 296 N PHE B 4 29.939 21.371 19.369 1.00 0.00 N ATOM 297 CA PHE B 4 30.426 22.539 18.624 1.00 0.00 C ATOM 298 C PHE B 4 29.358 23.621 18.395 1.00 0.00 C ATOM 299 O PHE B 4 29.701 24.796 18.269 1.00 0.00 O ATOM 300 CB PHE B 4 31.009 22.087 17.272 1.00 0.00 C ATOM 301 CG PHE B 4 30.185 21.097 16.455 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.045 21.512 15.736 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.603 19.755 16.363 1.00 0.00 C ATOM 304 CE1 PHE B 4 28.322 20.588 14.958 1.00 0.00 C ATOM 305 CE2 PHE B 4 29.891 18.841 15.568 1.00 0.00 C ATOM 306 CZ PHE B 4 28.738 19.250 14.883 1.00 0.00 C ATOM 0 H PHE B 4 30.136 20.490 18.895 1.00 0.00 H new ATOM 0 HA PHE B 4 31.197 22.998 19.243 1.00 0.00 H new ATOM 0 HB2 PHE B 4 31.174 22.975 16.661 1.00 0.00 H new ATOM 0 HB3 PHE B 4 31.986 21.641 17.457 1.00 0.00 H new ATOM 0 HD1 PHE B 4 28.725 22.543 15.782 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.476 19.427 16.907 1.00 0.00 H new ATOM 0 HE1 PHE B 4 27.444 20.910 14.417 1.00 0.00 H new ATOM 0 HE2 PHE B 4 30.233 17.820 15.484 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.172 18.538 14.300 1.00 0.00 H new ATOM 316 N GLY B 5 28.080 23.227 18.359 1.00 0.00 N ATOM 317 CA GLY B 5 26.939 24.123 18.323 1.00 0.00 C ATOM 318 C GLY B 5 25.800 23.659 19.227 1.00 0.00 C ATOM 319 O GLY B 5 24.700 24.144 19.019 1.00 0.00 O ATOM 0 H GLY B 5 27.812 22.243 18.354 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.256 25.121 18.627 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.576 24.202 17.298 1.00 0.00 H new ATOM 323 N HIS B 6 26.038 22.742 20.181 1.00 0.00 N ATOM 324 CA HIS B 6 25.101 22.304 21.218 1.00 0.00 C ATOM 325 C HIS B 6 25.674 22.706 22.581 1.00 0.00 C ATOM 326 O HIS B 6 26.717 22.203 22.987 1.00 0.00 O ATOM 327 CB HIS B 6 24.878 20.776 21.126 1.00 0.00 C ATOM 328 CG HIS B 6 24.230 20.122 22.325 1.00 0.00 C ATOM 329 ND1 HIS B 6 22.897 19.716 22.396 1.00 0.00 N ATOM 330 CD2 HIS B 6 24.865 19.756 23.479 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.762 19.155 23.611 1.00 0.00 C ATOM 332 NE2 HIS B 6 23.925 19.165 24.282 1.00 0.00 N ATOM 0 H HIS B 6 26.937 22.265 20.249 1.00 0.00 H new ATOM 0 HA HIS B 6 24.130 22.780 21.082 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.262 20.572 20.250 1.00 0.00 H new ATOM 0 HB3 HIS B 6 25.843 20.299 20.955 1.00 0.00 H new ATOM 0 HD2 HIS B 6 25.909 19.904 23.713 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.838 18.749 23.997 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.081 18.798 25.221 1.00 0.00 H new ATOM 340 N ASP B 7 24.954 23.573 23.301 1.00 0.00 N ATOM 341 CA ASP B 7 25.146 23.839 24.723 1.00 0.00 C ATOM 342 C ASP B 7 24.102 23.038 25.515 1.00 0.00 C ATOM 343 O ASP B 7 24.447 22.331 26.460 1.00 0.00 O ATOM 344 CB ASP B 7 25.098 25.360 24.993 1.00 0.00 C ATOM 345 CG ASP B 7 23.718 26.023 24.908 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.000 25.771 23.920 1.00 0.00 O ATOM 347 OD2 ASP B 7 23.408 26.805 25.838 1.00 0.00 O ATOM 0 H ASP B 7 24.199 24.124 22.893 1.00 0.00 H new ATOM 0 HA ASP B 7 26.131 23.511 25.055 1.00 0.00 H new ATOM 0 HB2 ASP B 7 25.505 25.544 25.987 1.00 0.00 H new ATOM 0 HB3 ASP B 7 25.759 25.855 24.282 1.00 0.00 H new ATOM 352 N SER B 8 22.847 23.088 25.049 1.00 0.00 N ATOM 353 CA SER B 8 21.751 22.214 25.420 1.00 0.00 C ATOM 354 C SER B 8 20.696 22.295 24.311 1.00 0.00 C ATOM 355 O SER B 8 20.807 21.564 23.334 1.00 0.00 O ATOM 356 CB SER B 8 21.221 22.546 26.820 1.00 0.00 C ATOM 357 OG SER B 8 20.186 21.640 27.128 1.00 0.00 O ATOM 0 H SER B 8 22.564 23.786 24.361 1.00 0.00 H new ATOM 0 HA SER B 8 22.081 21.178 25.499 1.00 0.00 H new ATOM 0 HB2 SER B 8 22.021 22.473 27.556 1.00 0.00 H new ATOM 0 HB3 SER B 8 20.851 23.571 26.853 1.00 0.00 H new ATOM 0 HG SER B 8 19.764 21.900 27.973 1.00 0.00 H new ATOM 363 N GLY B 9 19.697 23.180 24.439 1.00 0.00 N ATOM 364 CA GLY B 9 18.587 23.316 23.499 1.00 0.00 C ATOM 365 C GLY B 9 17.245 22.880 24.083 1.00 0.00 C ATOM 366 O GLY B 9 16.357 22.524 23.311 1.00 0.00 O ATOM 0 H GLY B 9 19.642 23.834 25.219 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.516 24.356 23.179 1.00 0.00 H new ATOM 0 HA3 GLY B 9 18.798 22.723 22.609 1.00 0.00 H new ATOM 370 N PHE B 10 17.105 22.911 25.415 1.00 0.00 N ATOM 371 CA PHE B 10 15.869 22.670 26.158 1.00 0.00 C ATOM 372 C PHE B 10 14.847 23.812 25.943 1.00 0.00 C ATOM 373 O PHE B 10 14.488 24.065 24.793 1.00 0.00 O ATOM 374 CB PHE B 10 16.210 22.307 27.620 1.00 0.00 C ATOM 375 CG PHE B 10 17.348 23.045 28.325 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.649 24.396 28.056 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.133 22.342 29.263 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.719 25.030 28.712 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.216 22.972 29.901 1.00 0.00 C ATOM 380 CZ PHE B 10 19.500 24.320 29.635 1.00 0.00 C ATOM 0 H PHE B 10 17.892 23.115 26.031 1.00 0.00 H new ATOM 0 HA PHE B 10 15.340 21.800 25.768 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.307 22.452 28.213 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.442 21.242 27.648 1.00 0.00 H new ATOM 0 HD1 PHE B 10 17.054 24.947 27.342 1.00 0.00 H new ATOM 0 HD2 PHE B 10 17.900 21.313 29.493 1.00 0.00 H new ATOM 0 HE1 PHE B 10 18.940 26.067 28.504 1.00 0.00 H new ATOM 0 HE2 PHE B 10 19.830 22.418 30.596 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.319 24.810 30.140 1.00 0.00 H new ATOM 390 N GLU B 11 14.328 24.482 26.989 1.00 0.00 N ATOM 391 CA GLU B 11 13.273 25.491 26.819 1.00 0.00 C ATOM 392 C GLU B 11 13.766 26.775 26.133 1.00 0.00 C ATOM 393 O GLU B 11 12.976 27.428 25.457 1.00 0.00 O ATOM 394 CB GLU B 11 12.535 25.788 28.135 1.00 0.00 C ATOM 395 CG GLU B 11 13.240 26.721 29.133 1.00 0.00 C ATOM 396 CD GLU B 11 14.540 26.164 29.706 1.00 0.00 C ATOM 397 OE1 GLU B 11 15.590 26.395 29.072 1.00 0.00 O ATOM 398 OE2 GLU B 11 14.469 25.549 30.791 1.00 0.00 O ATOM 0 H GLU B 11 14.622 24.342 27.955 1.00 0.00 H new ATOM 0 HA GLU B 11 12.548 25.047 26.137 1.00 0.00 H new ATOM 0 HB2 GLU B 11 11.566 26.223 27.890 1.00 0.00 H new ATOM 0 HB3 GLU B 11 12.341 24.840 28.636 1.00 0.00 H new ATOM 0 HG2 GLU B 11 13.452 27.669 28.638 1.00 0.00 H new ATOM 0 HG3 GLU B 11 12.557 26.936 29.955 1.00 0.00 H new ATOM 405 N VAL B 12 15.061 27.100 26.253 1.00 0.00 N ATOM 406 CA VAL B 12 15.789 27.944 25.310 1.00 0.00 C ATOM 407 C VAL B 12 16.516 27.024 24.320 1.00 0.00 C ATOM 408 O VAL B 12 17.041 25.979 24.704 1.00 0.00 O ATOM 409 CB VAL B 12 16.737 28.917 26.051 1.00 0.00 C ATOM 410 CG1 VAL B 12 17.898 28.222 26.777 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.300 29.969 25.083 1.00 0.00 C ATOM 0 H VAL B 12 15.639 26.774 27.027 1.00 0.00 H new ATOM 0 HA VAL B 12 15.105 28.583 24.752 1.00 0.00 H new ATOM 0 HB VAL B 12 16.124 29.394 26.816 1.00 0.00 H new ATOM 0 HG11 VAL B 12 18.517 28.970 27.272 1.00 0.00 H new ATOM 0 HG12 VAL B 12 17.501 27.531 27.520 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.501 27.671 26.055 1.00 0.00 H new ATOM 0 HG21 VAL B 12 17.964 30.643 25.624 1.00 0.00 H new ATOM 0 HG22 VAL B 12 17.857 29.472 24.289 1.00 0.00 H new ATOM 0 HG23 VAL B 12 16.479 30.540 24.648 1.00 0.00 H new ATOM 421 N ARG B 13 16.548 27.425 23.044 1.00 0.00 N ATOM 422 CA ARG B 13 17.253 26.719 21.975 1.00 0.00 C ATOM 423 C ARG B 13 18.779 26.883 22.096 1.00 0.00 C ATOM 424 O ARG B 13 19.273 27.608 22.956 1.00 0.00 O ATOM 425 CB ARG B 13 16.703 27.156 20.599 1.00 0.00 C ATOM 426 CG ARG B 13 16.668 28.660 20.316 1.00 0.00 C ATOM 427 CD ARG B 13 18.052 29.297 20.173 1.00 0.00 C ATOM 428 NE ARG B 13 17.931 30.711 19.816 1.00 0.00 N ATOM 429 CZ ARG B 13 18.953 31.557 19.634 1.00 0.00 C ATOM 430 NH1 ARG B 13 20.230 31.163 19.672 1.00 0.00 N ATOM 431 NH2 ARG B 13 18.674 32.840 19.426 1.00 0.00 N ATOM 0 H ARG B 13 16.073 28.268 22.722 1.00 0.00 H new ATOM 0 HA ARG B 13 17.065 25.650 22.074 1.00 0.00 H new ATOM 0 HB2 ARG B 13 17.305 26.679 19.825 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.689 26.768 20.499 1.00 0.00 H new ATOM 0 HG2 ARG B 13 16.102 28.834 19.401 1.00 0.00 H new ATOM 0 HG3 ARG B 13 16.131 29.159 21.123 1.00 0.00 H new ATOM 0 HD2 ARG B 13 18.603 29.198 21.108 1.00 0.00 H new ATOM 0 HD3 ARG B 13 18.624 28.771 19.409 1.00 0.00 H new ATOM 0 HE ARG B 13 16.989 31.083 19.696 1.00 0.00 H new ATOM 0 HH11 ARG B 13 20.457 30.184 19.845 1.00 0.00 H new ATOM 0 HH12 ARG B 13 20.978 31.842 19.528 1.00 0.00 H new ATOM 0 HH21 ARG B 13 17.704 33.155 19.409 1.00 0.00 H new ATOM 0 HH22 ARG B 13 19.430 33.510 19.284 1.00 0.00 H new ATOM 445 N HIS B 14 19.510 26.223 21.191 1.00 0.00 N ATOM 446 CA HIS B 14 20.959 26.241 21.054 1.00 0.00 C ATOM 447 C HIS B 14 21.518 27.662 21.037 1.00 0.00 C ATOM 448 O HIS B 14 21.144 28.468 20.188 1.00 0.00 O ATOM 449 CB HIS B 14 21.349 25.580 19.727 1.00 0.00 C ATOM 450 CG HIS B 14 21.380 24.079 19.689 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.092 23.354 18.776 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.913 23.196 20.621 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.121 22.083 19.187 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.386 21.920 20.296 1.00 0.00 N ATOM 0 H HIS B 14 19.070 25.625 20.492 1.00 0.00 H new ATOM 0 HA HIS B 14 21.370 25.708 21.911 1.00 0.00 H new ATOM 0 HB2 HIS B 14 20.652 25.923 18.962 1.00 0.00 H new ATOM 0 HB3 HIS B 14 22.337 25.945 19.446 1.00 0.00 H new ATOM 0 HD1 HIS B 14 22.526 23.719 17.928 1.00 0.00 H new ATOM 0 HD2 HIS B 14 20.285 23.441 21.465 1.00 0.00 H new ATOM 0 HE1 HIS B 14 22.664 21.292 18.692 1.00 0.00 H new ATOM 462 N GLN B 15 22.462 27.922 21.941 1.00 0.00 N ATOM 463 CA GLN B 15 23.196 29.168 22.072 1.00 0.00 C ATOM 464 C GLN B 15 24.595 28.964 21.492 1.00 0.00 C ATOM 465 O GLN B 15 25.323 28.069 21.922 1.00 0.00 O ATOM 466 CB GLN B 15 23.271 29.546 23.556 1.00 0.00 C ATOM 467 CG GLN B 15 21.868 29.657 24.181 1.00 0.00 C ATOM 468 CD GLN B 15 21.824 30.043 25.658 1.00 0.00 C ATOM 469 OE1 GLN B 15 20.741 30.252 26.193 1.00 0.00 O ATOM 470 NE2 GLN B 15 22.969 30.152 26.329 1.00 0.00 N ATOM 0 H GLN B 15 22.746 27.230 22.635 1.00 0.00 H new ATOM 0 HA GLN B 15 22.699 29.975 21.533 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.852 28.797 24.094 1.00 0.00 H new ATOM 0 HB3 GLN B 15 23.795 30.495 23.665 1.00 0.00 H new ATOM 0 HG2 GLN B 15 21.297 30.394 23.616 1.00 0.00 H new ATOM 0 HG3 GLN B 15 21.361 28.700 24.060 1.00 0.00 H new ATOM 0 HE21 GLN B 15 23.855 29.972 25.858 1.00 0.00 H new ATOM 0 HE22 GLN B 15 22.960 30.415 27.314 1.00 0.00 H new ATOM 479 N LYS B 16 24.958 29.796 20.510 1.00 0.00 N ATOM 480 CA LYS B 16 26.149 29.616 19.688 1.00 0.00 C ATOM 481 C LYS B 16 26.450 30.899 18.916 1.00 0.00 C ATOM 482 O LYS B 16 25.566 31.516 18.328 1.00 0.00 O ATOM 483 CB LYS B 16 26.000 28.400 18.749 1.00 0.00 C ATOM 484 CG LYS B 16 24.713 28.422 17.907 1.00 0.00 C ATOM 485 CD LYS B 16 24.668 27.241 16.937 1.00 0.00 C ATOM 486 CE LYS B 16 23.398 27.304 16.092 1.00 0.00 C ATOM 487 NZ LYS B 16 22.191 26.920 16.839 1.00 0.00 N ATOM 0 H LYS B 16 24.420 30.627 20.264 1.00 0.00 H new ATOM 0 HA LYS B 16 26.998 29.408 20.340 1.00 0.00 H new ATOM 0 HB2 LYS B 16 26.860 28.361 18.081 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.018 27.488 19.345 1.00 0.00 H new ATOM 0 HG2 LYS B 16 23.844 28.390 18.565 1.00 0.00 H new ATOM 0 HG3 LYS B 16 24.656 29.357 17.349 1.00 0.00 H new ATOM 0 HD2 LYS B 16 25.545 27.258 16.291 1.00 0.00 H new ATOM 0 HD3 LYS B 16 24.699 26.303 17.492 1.00 0.00 H new ATOM 0 HE2 LYS B 16 23.274 28.316 15.708 1.00 0.00 H new ATOM 0 HE3 LYS B 16 23.509 26.647 15.229 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 21.362 26.982 16.214 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 22.292 25.944 17.184 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 22.064 27.562 17.647 1.00 0.00 H new