USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=10 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 HD1:sc= -0.223 X(o=-2,f=-1.7) USER MOD Set 1.2: A 14 HIS : no HE2:sc= 0 K(o=-1.7,f=-3.3) USER MOD Set 1.3: B 6 HIS :FLIP no HD1:sc= -0.472 F(o=-2.3,f=-1.7) USER MOD Set 1.4: B 14 HIS : no HE2:sc= -0.972 K(o=-1.7,f=-4.4) USER MOD Single : A 1 ASP N :NH3+ 169:sc= 0.209 (180deg=0.154) USER MOD Single : A 8 SER OG : rot 50:sc= 0.692 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 0.0476 (180deg=0.0438) USER MOD Single : B 1 ASP N :NH3+ -143:sc= 0.0202 (180deg=0) USER MOD Single : B 8 SER OG : rot 89:sc= 0.496 USER MOD Single : B 15 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.66) USER MOD Single : B 16 LYS NZ :NH3+ -165:sc= 0.438 (180deg=0.341) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 31.112 14.798 21.603 1.00 0.00 N ATOM 8 CA ASP A 1 29.863 14.042 21.764 1.00 0.00 C ATOM 9 C ASP A 1 28.692 14.938 22.197 1.00 0.00 C ATOM 10 O ASP A 1 28.882 15.899 22.944 1.00 0.00 O ATOM 11 CB ASP A 1 30.023 12.866 22.749 1.00 0.00 C ATOM 12 CG ASP A 1 30.328 13.298 24.188 1.00 0.00 C ATOM 13 OD1 ASP A 1 31.440 13.818 24.424 1.00 0.00 O ATOM 14 OD2 ASP A 1 29.452 13.067 25.049 1.00 0.00 O ATOM 0 H1 ASP A 1 31.907 14.136 21.495 1.00 0.00 H new ATOM 0 H2 ASP A 1 31.046 15.401 20.758 1.00 0.00 H new ATOM 0 H3 ASP A 1 31.269 15.393 22.442 1.00 0.00 H new ATOM 0 HA ASP A 1 29.630 13.635 20.780 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.108 12.274 22.744 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.825 12.217 22.397 1.00 0.00 H new ATOM 19 N ALA A 2 27.468 14.579 21.763 1.00 0.00 N ATOM 20 CA ALA A 2 26.238 15.317 22.065 1.00 0.00 C ATOM 21 C ALA A 2 24.939 14.575 21.704 1.00 0.00 C ATOM 22 O ALA A 2 23.927 14.809 22.364 1.00 0.00 O ATOM 23 CB ALA A 2 26.276 16.657 21.321 1.00 0.00 C ATOM 0 H ALA A 2 27.310 13.754 21.184 1.00 0.00 H new ATOM 0 HA ALA A 2 26.215 15.447 23.147 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.367 17.218 21.536 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.143 17.231 21.649 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.346 16.476 20.248 1.00 0.00 H new ATOM 29 N GLU A 3 24.938 13.722 20.664 1.00 0.00 N ATOM 30 CA GLU A 3 23.717 13.228 20.008 1.00 0.00 C ATOM 31 C GLU A 3 22.896 12.218 20.822 1.00 0.00 C ATOM 32 O GLU A 3 21.769 11.914 20.431 1.00 0.00 O ATOM 33 CB GLU A 3 24.008 12.664 18.608 1.00 0.00 C ATOM 34 CG GLU A 3 24.669 13.667 17.655 1.00 0.00 C ATOM 35 CD GLU A 3 26.185 13.513 17.672 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.822 14.154 18.537 1.00 0.00 O ATOM 37 OE2 GLU A 3 26.676 12.728 16.836 1.00 0.00 O ATOM 0 H GLU A 3 25.795 13.353 20.252 1.00 0.00 H new ATOM 0 HA GLU A 3 23.092 14.117 19.924 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.655 11.792 18.706 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.073 12.320 18.165 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.295 13.514 16.643 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.399 14.683 17.945 1.00 0.00 H new ATOM 44 N PHE A 4 23.412 11.748 21.964 1.00 0.00 N ATOM 45 CA PHE A 4 22.675 10.953 22.944 1.00 0.00 C ATOM 46 C PHE A 4 21.386 11.653 23.421 1.00 0.00 C ATOM 47 O PHE A 4 20.463 10.978 23.870 1.00 0.00 O ATOM 48 CB PHE A 4 23.619 10.642 24.117 1.00 0.00 C ATOM 49 CG PHE A 4 24.261 11.867 24.746 1.00 0.00 C ATOM 50 CD1 PHE A 4 23.534 12.644 25.665 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.562 12.263 24.378 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.085 13.822 26.197 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.114 13.439 24.915 1.00 0.00 C ATOM 54 CZ PHE A 4 25.376 14.222 25.816 1.00 0.00 C ATOM 0 H PHE A 4 24.380 11.917 22.236 1.00 0.00 H new ATOM 0 HA PHE A 4 22.345 10.025 22.476 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.061 10.105 24.884 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.406 9.973 23.767 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.544 12.333 25.964 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.134 11.664 23.685 1.00 0.00 H new ATOM 0 HE1 PHE A 4 23.518 14.418 26.897 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.112 13.742 24.633 1.00 0.00 H new ATOM 0 HZ PHE A 4 25.800 15.131 26.216 1.00 0.00 H new ATOM 64 N GLY A 5 21.305 12.988 23.293 1.00 0.00 N ATOM 65 CA GLY A 5 20.063 13.749 23.363 1.00 0.00 C ATOM 66 C GLY A 5 19.933 14.791 22.251 1.00 0.00 C ATOM 67 O GLY A 5 18.833 15.307 22.067 1.00 0.00 O ATOM 0 H GLY A 5 22.125 13.574 23.135 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.219 13.061 23.308 1.00 0.00 H new ATOM 0 HA3 GLY A 5 20.005 14.249 24.330 1.00 0.00 H new ATOM 71 N HIS A 6 21.011 15.116 21.517 1.00 0.00 N ATOM 72 CA HIS A 6 20.955 16.065 20.412 1.00 0.00 C ATOM 73 C HIS A 6 20.499 15.366 19.125 1.00 0.00 C ATOM 74 O HIS A 6 21.302 14.886 18.327 1.00 0.00 O ATOM 75 CB HIS A 6 22.277 16.830 20.242 1.00 0.00 C ATOM 76 CG HIS A 6 22.122 17.979 19.282 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.118 17.906 17.918 1.00 0.00 N flip ATOM 78 CD2 HIS A 6 21.878 19.294 19.667 1.00 0.00 C flip ATOM 79 CE1 HIS A 6 21.876 19.176 17.459 1.00 0.00 C flip ATOM 80 NE2 HIS A 6 21.731 19.981 18.527 1.00 0.00 N flip ATOM 0 H HIS A 6 21.939 14.725 21.679 1.00 0.00 H new ATOM 0 HA HIS A 6 20.208 16.822 20.650 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.611 17.204 21.210 1.00 0.00 H new ATOM 0 HB3 HIS A 6 23.049 16.151 19.879 1.00 0.00 H new ATOM 0 HD2 HIS A 6 21.819 19.680 20.674 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.813 19.476 16.424 1.00 0.00 H new ATOM 0 HE2 HIS A 6 21.535 20.981 18.475 1.00 0.00 H new ATOM 88 N ASP A 7 19.181 15.379 18.920 1.00 0.00 N ATOM 89 CA ASP A 7 18.526 15.119 17.643 1.00 0.00 C ATOM 90 C ASP A 7 18.544 16.365 16.745 1.00 0.00 C ATOM 91 O ASP A 7 18.605 16.225 15.530 1.00 0.00 O ATOM 92 CB ASP A 7 17.079 14.678 17.906 1.00 0.00 C ATOM 93 CG ASP A 7 16.253 15.723 18.672 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.566 15.967 19.859 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.324 16.285 18.055 1.00 0.00 O ATOM 0 H ASP A 7 18.518 15.579 19.669 1.00 0.00 H new ATOM 0 HA ASP A 7 19.068 14.329 17.123 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.592 14.468 16.954 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.088 13.747 18.472 1.00 0.00 H new ATOM 100 N SER A 8 18.511 17.560 17.358 1.00 0.00 N ATOM 101 CA SER A 8 18.477 18.906 16.778 1.00 0.00 C ATOM 102 C SER A 8 18.454 19.926 17.932 1.00 0.00 C ATOM 103 O SER A 8 18.612 19.555 19.098 1.00 0.00 O ATOM 104 CB SER A 8 17.266 19.099 15.841 1.00 0.00 C ATOM 105 OG SER A 8 17.569 18.677 14.533 1.00 0.00 O ATOM 0 H SER A 8 18.507 17.608 18.377 1.00 0.00 H new ATOM 0 HA SER A 8 19.365 19.056 16.163 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.414 18.535 16.221 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.974 20.149 15.830 1.00 0.00 H new ATOM 0 HG SER A 8 17.961 17.779 14.561 1.00 0.00 H new ATOM 111 N GLY A 9 18.233 21.213 17.621 1.00 0.00 N ATOM 112 CA GLY A 9 17.874 22.189 18.638 1.00 0.00 C ATOM 113 C GLY A 9 17.977 23.658 18.236 1.00 0.00 C ATOM 114 O GLY A 9 17.920 24.488 19.132 1.00 0.00 O ATOM 0 H GLY A 9 18.298 21.591 16.676 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.849 21.992 18.954 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.512 22.027 19.507 1.00 0.00 H new ATOM 118 N PHE A 10 18.124 24.000 16.947 1.00 0.00 N ATOM 119 CA PHE A 10 18.420 25.363 16.482 1.00 0.00 C ATOM 120 C PHE A 10 17.223 26.333 16.449 1.00 0.00 C ATOM 121 O PHE A 10 17.439 27.541 16.535 1.00 0.00 O ATOM 122 CB PHE A 10 19.073 25.286 15.092 1.00 0.00 C ATOM 123 CG PHE A 10 18.435 24.277 14.155 1.00 0.00 C ATOM 124 CD1 PHE A 10 17.217 24.560 13.506 1.00 0.00 C ATOM 125 CD2 PHE A 10 19.033 23.016 13.987 1.00 0.00 C ATOM 126 CE1 PHE A 10 16.598 23.575 12.718 1.00 0.00 C ATOM 127 CE2 PHE A 10 18.405 22.030 13.215 1.00 0.00 C ATOM 128 CZ PHE A 10 17.183 22.306 12.579 1.00 0.00 C ATOM 0 H PHE A 10 18.039 23.326 16.186 1.00 0.00 H new ATOM 0 HA PHE A 10 19.095 25.787 17.225 1.00 0.00 H new ATOM 0 HB2 PHE A 10 19.030 26.272 14.629 1.00 0.00 H new ATOM 0 HB3 PHE A 10 20.127 25.036 15.212 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.760 25.532 13.614 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.983 22.806 14.456 1.00 0.00 H new ATOM 0 HE1 PHE A 10 15.667 23.795 12.216 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.861 21.057 13.109 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.696 21.546 11.986 1.00 0.00 H new ATOM 138 N GLU A 11 15.985 25.833 16.347 1.00 0.00 N ATOM 139 CA GLU A 11 14.751 26.624 16.293 1.00 0.00 C ATOM 140 C GLU A 11 13.591 25.703 16.665 1.00 0.00 C ATOM 141 O GLU A 11 12.922 25.933 17.669 1.00 0.00 O ATOM 142 CB GLU A 11 14.572 27.254 14.899 1.00 0.00 C ATOM 143 CG GLU A 11 13.228 27.988 14.783 1.00 0.00 C ATOM 144 CD GLU A 11 13.111 28.779 13.482 1.00 0.00 C ATOM 145 OE1 GLU A 11 13.311 28.165 12.413 1.00 0.00 O ATOM 146 OE2 GLU A 11 12.811 29.989 13.584 1.00 0.00 O ATOM 0 H GLU A 11 15.810 24.829 16.298 1.00 0.00 H new ATOM 0 HA GLU A 11 14.790 27.453 16.999 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.387 27.952 14.706 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.631 26.477 14.137 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.415 27.264 14.840 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.112 28.665 15.629 1.00 0.00 H new ATOM 153 N VAL A 12 13.444 24.596 15.925 1.00 0.00 N ATOM 154 CA VAL A 12 12.999 23.337 16.510 1.00 0.00 C ATOM 155 C VAL A 12 13.982 22.993 17.639 1.00 0.00 C ATOM 156 O VAL A 12 15.191 23.049 17.435 1.00 0.00 O ATOM 157 CB VAL A 12 12.925 22.243 15.415 1.00 0.00 C ATOM 158 CG1 VAL A 12 14.285 21.873 14.802 1.00 0.00 C ATOM 159 CG2 VAL A 12 12.256 20.971 15.941 1.00 0.00 C ATOM 0 H VAL A 12 13.628 24.553 14.923 1.00 0.00 H new ATOM 0 HA VAL A 12 11.995 23.411 16.927 1.00 0.00 H new ATOM 0 HB VAL A 12 12.323 22.688 14.623 1.00 0.00 H new ATOM 0 HG11 VAL A 12 14.145 21.101 14.045 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.729 22.756 14.342 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.947 21.499 15.583 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.220 20.224 15.148 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.828 20.580 16.782 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.242 21.202 16.268 1.00 0.00 H new ATOM 169 N ARG A 13 13.469 22.670 18.829 1.00 0.00 N ATOM 170 CA ARG A 13 14.261 22.304 20.003 1.00 0.00 C ATOM 171 C ARG A 13 14.789 20.863 19.890 1.00 0.00 C ATOM 172 O ARG A 13 14.458 20.128 18.960 1.00 0.00 O ATOM 173 CB ARG A 13 13.390 22.451 21.268 1.00 0.00 C ATOM 174 CG ARG A 13 13.297 23.872 21.829 1.00 0.00 C ATOM 175 CD ARG A 13 12.662 24.909 20.897 1.00 0.00 C ATOM 176 NE ARG A 13 12.264 26.088 21.675 1.00 0.00 N ATOM 177 CZ ARG A 13 12.119 27.349 21.247 1.00 0.00 C ATOM 178 NH1 ARG A 13 12.300 27.699 19.971 1.00 0.00 N ATOM 179 NH2 ARG A 13 11.782 28.284 22.137 1.00 0.00 N ATOM 0 H ARG A 13 12.465 22.656 19.006 1.00 0.00 H new ATOM 0 HA ARG A 13 15.121 22.970 20.066 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.383 22.100 21.040 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.788 21.796 22.043 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.723 23.841 22.755 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.301 24.208 22.088 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.369 25.196 20.119 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.794 24.480 20.396 1.00 0.00 H new ATOM 0 HE ARG A 13 12.074 25.927 22.664 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.559 26.994 19.281 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.179 28.671 19.687 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.642 28.030 23.115 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.665 29.253 21.840 1.00 0.00 H new ATOM 193 N HIS A 14 15.564 20.456 20.905 1.00 0.00 N ATOM 194 CA HIS A 14 15.658 19.064 21.326 1.00 0.00 C ATOM 195 C HIS A 14 14.254 18.458 21.453 1.00 0.00 C ATOM 196 O HIS A 14 13.356 19.080 22.023 1.00 0.00 O ATOM 197 CB HIS A 14 16.309 18.988 22.715 1.00 0.00 C ATOM 198 CG HIS A 14 17.805 18.920 22.741 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.534 17.939 23.371 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.692 19.802 22.192 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.831 18.210 23.181 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.979 19.336 22.470 1.00 0.00 N ATOM 0 H HIS A 14 16.143 21.091 21.455 1.00 0.00 H new ATOM 0 HA HIS A 14 16.247 18.523 20.586 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.996 19.860 23.288 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.917 18.111 23.230 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.155 17.147 23.890 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.443 20.698 21.642 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.646 17.605 23.550 1.00 0.00 H new ATOM 210 N GLN A 15 14.099 17.225 20.966 1.00 0.00 N ATOM 211 CA GLN A 15 12.866 16.445 21.040 1.00 0.00 C ATOM 212 C GLN A 15 13.136 14.955 21.318 1.00 0.00 C ATOM 213 O GLN A 15 12.188 14.177 21.400 1.00 0.00 O ATOM 214 CB GLN A 15 12.078 16.633 19.738 1.00 0.00 C ATOM 215 CG GLN A 15 11.416 18.011 19.652 1.00 0.00 C ATOM 216 CD GLN A 15 10.519 18.100 18.429 1.00 0.00 C ATOM 217 OE1 GLN A 15 9.299 18.088 18.547 1.00 0.00 O ATOM 218 NE2 GLN A 15 11.116 18.183 17.244 1.00 0.00 N ATOM 0 H GLN A 15 14.854 16.728 20.494 1.00 0.00 H new ATOM 0 HA GLN A 15 12.275 16.809 21.881 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.748 16.501 18.888 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.313 15.860 19.664 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.831 18.196 20.553 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.182 18.786 19.605 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.134 18.190 17.185 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.556 18.239 16.394 1.00 0.00 H new ATOM 227 N LYS A 16 14.408 14.563 21.491 1.00 0.00 N ATOM 228 CA LYS A 16 14.823 13.240 21.942 1.00 0.00 C ATOM 229 C LYS A 16 14.698 13.180 23.470 1.00 0.00 C ATOM 230 O LYS A 16 15.672 13.344 24.202 1.00 0.00 O ATOM 231 CB LYS A 16 16.245 12.984 21.419 1.00 0.00 C ATOM 232 CG LYS A 16 16.765 11.558 21.645 1.00 0.00 C ATOM 233 CD LYS A 16 18.051 11.343 20.834 1.00 0.00 C ATOM 234 CE LYS A 16 18.547 9.909 21.008 1.00 0.00 C ATOM 235 NZ LYS A 16 19.522 9.542 19.970 1.00 0.00 N ATOM 0 H LYS A 16 15.197 15.185 21.313 1.00 0.00 H new ATOM 0 HA LYS A 16 14.189 12.445 21.550 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.269 13.200 20.351 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.926 13.685 21.901 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.960 11.395 22.705 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.009 10.833 21.345 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.864 11.546 19.780 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.819 12.044 21.162 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.003 9.798 21.992 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.700 9.224 20.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.900 8.594 20.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.056 9.542 19.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.301 10.231 19.966 1.00 0.00 H new ATOM 259 N ASP B 1 29.289 14.323 14.786 1.00 0.00 N ATOM 260 CA ASP B 1 29.007 14.918 16.094 1.00 0.00 C ATOM 261 C ASP B 1 27.860 15.948 16.065 1.00 0.00 C ATOM 262 O ASP B 1 27.151 16.079 15.064 1.00 0.00 O ATOM 263 CB ASP B 1 30.299 15.522 16.677 1.00 0.00 C ATOM 264 CG ASP B 1 30.410 15.214 18.163 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.768 14.053 18.463 1.00 0.00 O ATOM 266 OD2 ASP B 1 30.132 16.129 18.959 1.00 0.00 O ATOM 0 H1 ASP B 1 29.537 13.320 14.907 1.00 0.00 H new ATOM 0 H2 ASP B 1 28.447 14.401 14.180 1.00 0.00 H new ATOM 0 H3 ASP B 1 30.084 14.825 14.341 1.00 0.00 H new ATOM 0 HA ASP B 1 28.656 14.119 16.747 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.165 15.120 16.151 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.305 16.601 16.522 1.00 0.00 H new ATOM 271 N ALA B 2 27.716 16.701 17.169 1.00 0.00 N ATOM 272 CA ALA B 2 26.838 17.857 17.313 1.00 0.00 C ATOM 273 C ALA B 2 27.324 18.856 18.380 1.00 0.00 C ATOM 274 O ALA B 2 26.734 19.930 18.472 1.00 0.00 O ATOM 275 CB ALA B 2 25.403 17.400 17.599 1.00 0.00 C ATOM 0 H ALA B 2 28.238 16.504 18.023 1.00 0.00 H new ATOM 0 HA ALA B 2 26.861 18.394 16.365 1.00 0.00 H new ATOM 0 HB1 ALA B 2 24.758 18.272 17.704 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.047 16.782 16.775 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.383 16.820 18.522 1.00 0.00 H new ATOM 281 N GLU B 3 28.376 18.549 19.162 1.00 0.00 N ATOM 282 CA GLU B 3 28.874 19.391 20.259 1.00 0.00 C ATOM 283 C GLU B 3 29.381 20.768 19.791 1.00 0.00 C ATOM 284 O GLU B 3 29.393 21.712 20.581 1.00 0.00 O ATOM 285 CB GLU B 3 29.974 18.646 21.037 1.00 0.00 C ATOM 286 CG GLU B 3 30.050 19.144 22.492 1.00 0.00 C ATOM 287 CD GLU B 3 31.200 18.559 23.315 1.00 0.00 C ATOM 288 OE1 GLU B 3 31.951 17.716 22.788 1.00 0.00 O ATOM 289 OE2 GLU B 3 31.332 18.998 24.481 1.00 0.00 O ATOM 0 H GLU B 3 28.913 17.690 19.044 1.00 0.00 H new ATOM 0 HA GLU B 3 28.026 19.587 20.915 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.772 17.575 21.025 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.936 18.794 20.547 1.00 0.00 H new ATOM 0 HG2 GLU B 3 30.144 20.230 22.484 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.110 18.909 22.991 1.00 0.00 H new ATOM 296 N PHE B 4 29.742 20.905 18.505 1.00 0.00 N ATOM 297 CA PHE B 4 30.112 22.178 17.886 1.00 0.00 C ATOM 298 C PHE B 4 28.994 23.230 17.968 1.00 0.00 C ATOM 299 O PHE B 4 29.276 24.426 17.956 1.00 0.00 O ATOM 300 CB PHE B 4 30.494 21.943 16.415 1.00 0.00 C ATOM 301 CG PHE B 4 29.455 21.193 15.596 1.00 0.00 C ATOM 302 CD1 PHE B 4 28.361 21.882 15.042 1.00 0.00 C ATOM 303 CD2 PHE B 4 29.565 19.802 15.401 1.00 0.00 C ATOM 304 CE1 PHE B 4 27.376 21.183 14.327 1.00 0.00 C ATOM 305 CE2 PHE B 4 28.606 19.115 14.645 1.00 0.00 C ATOM 306 CZ PHE B 4 27.501 19.800 14.116 1.00 0.00 C ATOM 0 H PHE B 4 29.784 20.117 17.859 1.00 0.00 H new ATOM 0 HA PHE B 4 30.962 22.571 18.444 1.00 0.00 H new ATOM 0 HB2 PHE B 4 30.679 22.908 15.944 1.00 0.00 H new ATOM 0 HB3 PHE B 4 31.431 21.388 16.382 1.00 0.00 H new ATOM 0 HD1 PHE B 4 28.279 22.952 15.167 1.00 0.00 H new ATOM 0 HD2 PHE B 4 30.393 19.262 15.837 1.00 0.00 H new ATOM 0 HE1 PHE B 4 26.518 21.711 13.937 1.00 0.00 H new ATOM 0 HE2 PHE B 4 28.717 18.055 14.469 1.00 0.00 H new ATOM 0 HZ PHE B 4 26.751 19.267 13.550 1.00 0.00 H new ATOM 316 N GLY B 5 27.735 22.782 18.042 1.00 0.00 N ATOM 317 CA GLY B 5 26.546 23.608 18.171 1.00 0.00 C ATOM 318 C GLY B 5 25.650 23.159 19.328 1.00 0.00 C ATOM 319 O GLY B 5 24.463 23.490 19.329 1.00 0.00 O ATOM 0 H GLY B 5 27.516 21.786 18.011 1.00 0.00 H new ATOM 0 HA2 GLY B 5 26.842 24.646 18.325 1.00 0.00 H new ATOM 0 HA3 GLY B 5 25.979 23.573 17.241 1.00 0.00 H new ATOM 323 N HIS B 6 26.198 22.393 20.283 1.00 0.00 N ATOM 324 CA HIS B 6 25.487 21.890 21.447 1.00 0.00 C ATOM 325 C HIS B 6 26.321 22.066 22.713 1.00 0.00 C ATOM 326 O HIS B 6 27.405 21.501 22.845 1.00 0.00 O ATOM 327 CB HIS B 6 25.101 20.410 21.250 1.00 0.00 C ATOM 328 CG HIS B 6 24.627 19.704 22.501 1.00 0.00 C ATOM 329 ND1 HIS B 6 25.422 19.045 23.396 1.00 0.00 N flip ATOM 330 CD2 HIS B 6 23.304 19.612 22.929 1.00 0.00 C flip ATOM 331 CE1 HIS B 6 24.599 18.562 24.382 1.00 0.00 C flip ATOM 332 NE2 HIS B 6 23.341 18.918 24.077 1.00 0.00 N flip ATOM 0 H HIS B 6 27.176 22.103 20.258 1.00 0.00 H new ATOM 0 HA HIS B 6 24.572 22.471 21.562 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.315 20.352 20.497 1.00 0.00 H new ATOM 0 HB3 HIS B 6 25.963 19.874 20.853 1.00 0.00 H new ATOM 0 HD2 HIS B 6 22.430 20.015 22.439 1.00 0.00 H new ATOM 0 HE1 HIS B 6 24.908 17.996 25.249 1.00 0.00 H new ATOM 0 HE2 HIS B 6 22.523 18.691 24.642 1.00 0.00 H new ATOM 340 N ASP B 7 25.700 22.734 23.687 1.00 0.00 N ATOM 341 CA ASP B 7 25.613 22.213 25.040 1.00 0.00 C ATOM 342 C ASP B 7 24.198 22.488 25.536 1.00 0.00 C ATOM 343 O ASP B 7 23.438 21.550 25.768 1.00 0.00 O ATOM 344 CB ASP B 7 26.669 22.820 25.977 1.00 0.00 C ATOM 345 CG ASP B 7 26.546 22.246 27.395 1.00 0.00 C ATOM 346 OD1 ASP B 7 26.556 21.003 27.523 1.00 0.00 O ATOM 347 OD2 ASP B 7 26.417 23.062 28.334 1.00 0.00 O ATOM 0 H ASP B 7 25.250 23.640 23.557 1.00 0.00 H new ATOM 0 HA ASP B 7 25.821 21.143 25.036 1.00 0.00 H new ATOM 0 HB2 ASP B 7 27.666 22.618 25.585 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.552 23.903 26.009 1.00 0.00 H new ATOM 352 N SER B 8 23.838 23.771 25.658 1.00 0.00 N ATOM 353 CA SER B 8 22.642 24.204 26.369 1.00 0.00 C ATOM 354 C SER B 8 21.792 25.169 25.547 1.00 0.00 C ATOM 355 O SER B 8 22.186 25.618 24.473 1.00 0.00 O ATOM 356 CB SER B 8 23.072 24.808 27.704 1.00 0.00 C ATOM 357 OG SER B 8 23.514 23.754 28.536 1.00 0.00 O ATOM 0 H SER B 8 24.377 24.540 25.260 1.00 0.00 H new ATOM 0 HA SER B 8 21.999 23.342 26.549 1.00 0.00 H new ATOM 0 HB2 SER B 8 23.869 25.536 27.554 1.00 0.00 H new ATOM 0 HB3 SER B 8 22.240 25.338 28.169 1.00 0.00 H new ATOM 0 HG SER B 8 24.472 23.605 28.394 1.00 0.00 H new ATOM 363 N GLY B 9 20.584 25.423 26.057 1.00 0.00 N ATOM 364 CA GLY B 9 19.463 25.952 25.303 1.00 0.00 C ATOM 365 C GLY B 9 18.604 24.766 24.878 1.00 0.00 C ATOM 366 O GLY B 9 18.723 24.306 23.740 1.00 0.00 O ATOM 0 H GLY B 9 20.360 25.258 27.038 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.884 26.647 25.911 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.813 26.505 24.431 1.00 0.00 H new ATOM 370 N PHE B 10 17.790 24.249 25.815 1.00 0.00 N ATOM 371 CA PHE B 10 17.105 22.961 25.680 1.00 0.00 C ATOM 372 C PHE B 10 15.581 23.082 25.489 1.00 0.00 C ATOM 373 O PHE B 10 15.070 22.450 24.563 1.00 0.00 O ATOM 374 CB PHE B 10 17.492 22.010 26.835 1.00 0.00 C ATOM 375 CG PHE B 10 17.916 22.616 28.169 1.00 0.00 C ATOM 376 CD1 PHE B 10 16.999 23.334 28.960 1.00 0.00 C ATOM 377 CD2 PHE B 10 19.226 22.411 28.651 1.00 0.00 C ATOM 378 CE1 PHE B 10 17.392 23.859 30.203 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.613 22.919 29.904 1.00 0.00 C ATOM 380 CZ PHE B 10 18.698 23.652 30.678 1.00 0.00 C ATOM 0 H PHE B 10 17.590 24.723 26.696 1.00 0.00 H new ATOM 0 HA PHE B 10 17.458 22.516 24.750 1.00 0.00 H new ATOM 0 HB2 PHE B 10 16.641 21.356 27.024 1.00 0.00 H new ATOM 0 HB3 PHE B 10 18.308 21.378 26.484 1.00 0.00 H new ATOM 0 HD1 PHE B 10 15.988 23.482 28.610 1.00 0.00 H new ATOM 0 HD2 PHE B 10 19.937 21.860 28.053 1.00 0.00 H new ATOM 0 HE1 PHE B 10 16.687 24.424 30.795 1.00 0.00 H new ATOM 0 HE2 PHE B 10 20.614 22.746 30.271 1.00 0.00 H new ATOM 0 HZ PHE B 10 18.997 24.055 31.634 1.00 0.00 H new ATOM 390 N GLU B 11 14.862 23.882 26.300 1.00 0.00 N ATOM 391 CA GLU B 11 13.429 24.161 26.104 1.00 0.00 C ATOM 392 C GLU B 11 13.211 25.483 25.353 1.00 0.00 C ATOM 393 O GLU B 11 12.268 25.601 24.574 1.00 0.00 O ATOM 394 CB GLU B 11 12.648 24.102 27.431 1.00 0.00 C ATOM 395 CG GLU B 11 12.689 25.341 28.345 1.00 0.00 C ATOM 396 CD GLU B 11 14.034 25.557 29.038 1.00 0.00 C ATOM 397 OE1 GLU B 11 14.941 26.105 28.377 1.00 0.00 O ATOM 398 OE2 GLU B 11 14.129 25.191 30.228 1.00 0.00 O ATOM 0 H GLU B 11 15.261 24.354 27.111 1.00 0.00 H new ATOM 0 HA GLU B 11 13.024 23.370 25.473 1.00 0.00 H new ATOM 0 HB2 GLU B 11 11.604 23.894 27.196 1.00 0.00 H new ATOM 0 HB3 GLU B 11 13.022 23.252 28.002 1.00 0.00 H new ATOM 0 HG2 GLU B 11 12.451 26.225 27.753 1.00 0.00 H new ATOM 0 HG3 GLU B 11 11.912 25.246 29.104 1.00 0.00 H new ATOM 405 N VAL B 12 14.131 26.437 25.536 1.00 0.00 N ATOM 406 CA VAL B 12 14.523 27.425 24.538 1.00 0.00 C ATOM 407 C VAL B 12 15.345 26.702 23.452 1.00 0.00 C ATOM 408 O VAL B 12 15.921 25.648 23.722 1.00 0.00 O ATOM 409 CB VAL B 12 15.305 28.550 25.260 1.00 0.00 C ATOM 410 CG1 VAL B 12 16.627 28.081 25.887 1.00 0.00 C ATOM 411 CG2 VAL B 12 15.615 29.731 24.338 1.00 0.00 C ATOM 0 H VAL B 12 14.638 26.542 26.415 1.00 0.00 H new ATOM 0 HA VAL B 12 13.671 27.891 24.043 1.00 0.00 H new ATOM 0 HB VAL B 12 14.631 28.864 26.058 1.00 0.00 H new ATOM 0 HG11 VAL B 12 17.118 28.924 26.374 1.00 0.00 H new ATOM 0 HG12 VAL B 12 16.425 27.303 26.624 1.00 0.00 H new ATOM 0 HG13 VAL B 12 17.278 27.683 25.109 1.00 0.00 H new ATOM 0 HG21 VAL B 12 16.164 30.492 24.893 1.00 0.00 H new ATOM 0 HG22 VAL B 12 16.219 29.388 23.498 1.00 0.00 H new ATOM 0 HG23 VAL B 12 14.683 30.156 23.965 1.00 0.00 H new ATOM 421 N ARG B 13 15.445 27.257 22.231 1.00 0.00 N ATOM 422 CA ARG B 13 16.403 26.748 21.244 1.00 0.00 C ATOM 423 C ARG B 13 17.850 26.994 21.709 1.00 0.00 C ATOM 424 O ARG B 13 18.084 27.724 22.669 1.00 0.00 O ATOM 425 CB ARG B 13 16.097 27.260 19.826 1.00 0.00 C ATOM 426 CG ARG B 13 16.260 28.758 19.535 1.00 0.00 C ATOM 427 CD ARG B 13 17.711 29.265 19.542 1.00 0.00 C ATOM 428 NE ARG B 13 17.821 30.619 18.976 1.00 0.00 N ATOM 429 CZ ARG B 13 18.964 31.259 18.675 1.00 0.00 C ATOM 430 NH1 ARG B 13 20.165 30.701 18.858 1.00 0.00 N ATOM 431 NH2 ARG B 13 18.910 32.496 18.174 1.00 0.00 N ATOM 0 H ARG B 13 14.882 28.045 21.911 1.00 0.00 H new ATOM 0 HA ARG B 13 16.290 25.666 21.175 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.738 26.716 19.132 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.068 26.987 19.590 1.00 0.00 H new ATOM 0 HG2 ARG B 13 15.820 28.974 18.562 1.00 0.00 H new ATOM 0 HG3 ARG B 13 15.690 29.321 20.274 1.00 0.00 H new ATOM 0 HD2 ARG B 13 18.090 29.267 20.564 1.00 0.00 H new ATOM 0 HD3 ARG B 13 18.338 28.580 18.970 1.00 0.00 H new ATOM 0 HE ARG B 13 16.950 31.118 18.796 1.00 0.00 H new ATOM 0 HH11 ARG B 13 20.236 29.757 19.238 1.00 0.00 H new ATOM 0 HH12 ARG B 13 21.010 31.219 18.617 1.00 0.00 H new ATOM 0 HH21 ARG B 13 18.007 32.946 18.023 1.00 0.00 H new ATOM 0 HH22 ARG B 13 19.772 32.990 17.942 1.00 0.00 H new ATOM 445 N HIS B 14 18.821 26.380 21.026 1.00 0.00 N ATOM 446 CA HIS B 14 20.224 26.358 21.419 1.00 0.00 C ATOM 447 C HIS B 14 20.810 27.750 21.601 1.00 0.00 C ATOM 448 O HIS B 14 20.552 28.647 20.807 1.00 0.00 O ATOM 449 CB HIS B 14 21.060 25.554 20.413 1.00 0.00 C ATOM 450 CG HIS B 14 21.431 24.217 20.979 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.178 24.006 22.114 1.00 0.00 N ATOM 452 CD2 HIS B 14 21.003 22.997 20.546 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.172 22.696 22.375 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.483 22.034 21.433 1.00 0.00 N ATOM 0 H HIS B 14 18.642 25.871 20.160 1.00 0.00 H new ATOM 0 HA HIS B 14 20.264 25.867 22.391 1.00 0.00 H new ATOM 0 HB2 HIS B 14 20.496 25.420 19.490 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.963 26.109 20.157 1.00 0.00 H new ATOM 0 HD1 HIS B 14 22.653 24.724 22.661 1.00 0.00 H new ATOM 0 HD2 HIS B 14 20.399 22.810 19.671 1.00 0.00 H new ATOM 0 HE1 HIS B 14 22.654 22.235 23.224 1.00 0.00 H new ATOM 462 N GLN B 15 21.626 27.894 22.645 1.00 0.00 N ATOM 463 CA GLN B 15 22.339 29.110 22.984 1.00 0.00 C ATOM 464 C GLN B 15 23.776 28.726 23.327 1.00 0.00 C ATOM 465 O GLN B 15 24.001 27.932 24.239 1.00 0.00 O ATOM 466 CB GLN B 15 21.641 29.801 24.173 1.00 0.00 C ATOM 467 CG GLN B 15 20.240 30.347 23.849 1.00 0.00 C ATOM 468 CD GLN B 15 20.192 31.295 22.646 1.00 0.00 C ATOM 469 OE1 GLN B 15 21.157 31.976 22.309 1.00 0.00 O ATOM 470 NE2 GLN B 15 19.045 31.345 21.976 1.00 0.00 N ATOM 0 H GLN B 15 21.811 27.133 23.299 1.00 0.00 H new ATOM 0 HA GLN B 15 22.342 29.813 22.151 1.00 0.00 H new ATOM 0 HB2 GLN B 15 21.561 29.091 24.996 1.00 0.00 H new ATOM 0 HB3 GLN B 15 22.268 30.622 24.521 1.00 0.00 H new ATOM 0 HG2 GLN B 15 19.571 29.507 23.661 1.00 0.00 H new ATOM 0 HG3 GLN B 15 19.856 30.871 24.724 1.00 0.00 H new ATOM 0 HE21 GLN B 15 18.256 30.771 22.273 1.00 0.00 H new ATOM 0 HE22 GLN B 15 18.954 31.957 21.165 1.00 0.00 H new ATOM 479 N LYS B 16 24.737 29.289 22.582 1.00 0.00 N ATOM 480 CA LYS B 16 26.169 29.067 22.764 1.00 0.00 C ATOM 481 C LYS B 16 26.833 30.339 23.307 1.00 0.00 C ATOM 482 O LYS B 16 26.450 31.455 22.959 1.00 0.00 O ATOM 483 CB LYS B 16 26.797 28.631 21.428 1.00 0.00 C ATOM 484 CG LYS B 16 28.287 28.285 21.579 1.00 0.00 C ATOM 485 CD LYS B 16 28.857 27.640 20.313 1.00 0.00 C ATOM 486 CE LYS B 16 30.309 27.234 20.568 1.00 0.00 C ATOM 487 NZ LYS B 16 30.900 26.587 19.390 1.00 0.00 N ATOM 0 H LYS B 16 24.529 29.929 21.816 1.00 0.00 H new ATOM 0 HA LYS B 16 26.328 28.272 23.492 1.00 0.00 H new ATOM 0 HB2 LYS B 16 26.261 27.765 21.041 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.683 29.430 20.696 1.00 0.00 H new ATOM 0 HG2 LYS B 16 28.848 29.191 21.809 1.00 0.00 H new ATOM 0 HG3 LYS B 16 28.418 27.607 22.422 1.00 0.00 H new ATOM 0 HD2 LYS B 16 28.266 26.767 20.037 1.00 0.00 H new ATOM 0 HD3 LYS B 16 28.803 28.339 19.478 1.00 0.00 H new ATOM 0 HE2 LYS B 16 30.894 28.115 20.832 1.00 0.00 H new ATOM 0 HE3 LYS B 16 30.354 26.554 21.419 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 31.778 26.102 19.664 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 30.229 25.895 19.001 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 31.113 27.306 18.669 1.00 0.00 H new