USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 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 : no HD1:sc= -0.603 X(o=-2.8,f=-3.2) USER MOD Set 1.2: A 14 HIS : no HE2:sc= -0.473 X(o=-2.8,f=-2.4) USER MOD Set 1.3: B 6 HIS : no HD1:sc= -1.6 K(o=-2.8,f=-2.1) USER MOD Set 1.4: B 14 HIS : no HD1:sc= -0.136 K(o=-2.8,f=-3.4) USER MOD Single : A 1 ASP N :NH3+ -139:sc= 0.393 (180deg=-0.0143) USER MOD Single : A 8 SER OG : rot 133:sc= 0.834 USER MOD Single : A 15 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.22) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 ASP N :NH3+ -115:sc= 0.0307 (180deg=0) USER MOD Single : B 8 SER OG : rot -89:sc= 0.083 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : B 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0442) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 29.445 13.273 19.170 1.00 0.00 N ATOM 8 CA ASP A 1 29.226 13.694 20.553 1.00 0.00 C ATOM 9 C ASP A 1 28.078 14.705 20.645 1.00 0.00 C ATOM 10 O ASP A 1 27.950 15.575 19.783 1.00 0.00 O ATOM 11 CB ASP A 1 30.513 14.291 21.154 1.00 0.00 C ATOM 12 CG ASP A 1 30.668 13.969 22.642 1.00 0.00 C ATOM 13 OD1 ASP A 1 29.744 14.299 23.418 1.00 0.00 O ATOM 14 OD2 ASP A 1 31.719 13.384 22.983 1.00 0.00 O ATOM 0 H1 ASP A 1 29.630 12.250 19.144 1.00 0.00 H new ATOM 0 H2 ASP A 1 28.599 13.487 18.604 1.00 0.00 H new ATOM 0 H3 ASP A 1 30.262 13.783 18.777 1.00 0.00 H new ATOM 0 HA ASP A 1 28.952 12.811 21.130 1.00 0.00 H new ATOM 0 HB2 ASP A 1 31.376 13.907 20.610 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.506 15.372 21.018 1.00 0.00 H new ATOM 19 N ALA A 2 27.289 14.566 21.724 1.00 0.00 N ATOM 20 CA ALA A 2 26.207 15.427 22.215 1.00 0.00 C ATOM 21 C ALA A 2 24.812 15.010 21.732 1.00 0.00 C ATOM 22 O ALA A 2 23.830 15.591 22.196 1.00 0.00 O ATOM 23 CB ALA A 2 26.463 16.922 21.985 1.00 0.00 C ATOM 0 H ALA A 2 27.409 13.760 22.337 1.00 0.00 H new ATOM 0 HA ALA A 2 26.214 15.271 23.294 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.623 17.499 22.372 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.376 17.219 22.502 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.572 17.112 20.917 1.00 0.00 H new ATOM 29 N GLU A 3 24.702 14.005 20.847 1.00 0.00 N ATOM 30 CA GLU A 3 23.424 13.555 20.290 1.00 0.00 C ATOM 31 C GLU A 3 22.541 12.815 21.313 1.00 0.00 C ATOM 32 O GLU A 3 21.383 12.532 21.011 1.00 0.00 O ATOM 33 CB GLU A 3 23.595 12.679 19.034 1.00 0.00 C ATOM 34 CG GLU A 3 24.558 13.188 17.947 1.00 0.00 C ATOM 35 CD GLU A 3 26.048 13.019 18.255 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.387 12.205 19.140 1.00 0.00 O ATOM 37 OE2 GLU A 3 26.841 13.700 17.568 1.00 0.00 O ATOM 0 H GLU A 3 25.505 13.481 20.498 1.00 0.00 H new ATOM 0 HA GLU A 3 22.915 14.476 20.006 1.00 0.00 H new ATOM 0 HB2 GLU A 3 23.936 11.694 19.353 1.00 0.00 H new ATOM 0 HB3 GLU A 3 22.613 12.545 18.580 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.336 12.666 17.016 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.358 14.246 17.775 1.00 0.00 H new ATOM 44 N PHE A 4 23.058 12.513 22.515 1.00 0.00 N ATOM 45 CA PHE A 4 22.287 12.006 23.653 1.00 0.00 C ATOM 46 C PHE A 4 21.293 13.045 24.209 1.00 0.00 C ATOM 47 O PHE A 4 20.335 12.665 24.882 1.00 0.00 O ATOM 48 CB PHE A 4 23.262 11.503 24.733 1.00 0.00 C ATOM 49 CG PHE A 4 24.466 12.395 25.016 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.304 13.647 25.641 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.755 11.974 24.632 1.00 0.00 C ATOM 52 CE1 PHE A 4 25.418 14.476 25.859 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.871 12.794 24.873 1.00 0.00 C ATOM 54 CZ PHE A 4 26.704 14.045 25.488 1.00 0.00 C ATOM 0 H PHE A 4 24.051 12.619 22.724 1.00 0.00 H new ATOM 0 HA PHE A 4 21.670 11.175 23.311 1.00 0.00 H new ATOM 0 HB2 PHE A 4 22.707 11.371 25.662 1.00 0.00 H new ATOM 0 HB3 PHE A 4 23.626 10.519 24.436 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.322 13.971 25.953 1.00 0.00 H new ATOM 0 HD2 PHE A 4 25.886 11.016 24.150 1.00 0.00 H new ATOM 0 HE1 PHE A 4 25.286 15.447 26.313 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.857 12.462 24.585 1.00 0.00 H new ATOM 0 HZ PHE A 4 27.561 14.675 25.676 1.00 0.00 H new ATOM 64 N GLY A 5 21.504 14.335 23.905 1.00 0.00 N ATOM 65 CA GLY A 5 20.617 15.443 24.240 1.00 0.00 C ATOM 66 C GLY A 5 20.369 16.382 23.055 1.00 0.00 C ATOM 67 O GLY A 5 19.869 17.484 23.267 1.00 0.00 O ATOM 0 H GLY A 5 22.335 14.640 23.397 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.664 15.047 24.590 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.048 16.011 25.064 1.00 0.00 H new ATOM 71 N HIS A 6 20.715 15.972 21.824 1.00 0.00 N ATOM 72 CA HIS A 6 20.560 16.777 20.623 1.00 0.00 C ATOM 73 C HIS A 6 20.076 15.927 19.443 1.00 0.00 C ATOM 74 O HIS A 6 20.712 14.947 19.060 1.00 0.00 O ATOM 75 CB HIS A 6 21.900 17.437 20.303 1.00 0.00 C ATOM 76 CG HIS A 6 21.790 18.535 19.283 1.00 0.00 C ATOM 77 ND1 HIS A 6 21.491 19.867 19.576 1.00 0.00 N ATOM 78 CD2 HIS A 6 21.984 18.396 17.940 1.00 0.00 C ATOM 79 CE1 HIS A 6 21.535 20.500 18.392 1.00 0.00 C ATOM 80 NE2 HIS A 6 21.835 19.647 17.399 1.00 0.00 N ATOM 0 H HIS A 6 21.117 15.052 21.643 1.00 0.00 H new ATOM 0 HA HIS A 6 19.804 17.542 20.797 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.326 17.843 21.220 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.593 16.679 19.938 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.210 17.483 17.409 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.353 21.556 18.256 1.00 0.00 H new ATOM 0 HE2 HIS A 6 21.935 19.888 16.413 1.00 0.00 H new ATOM 88 N ASP A 7 18.957 16.348 18.845 1.00 0.00 N ATOM 89 CA ASP A 7 18.392 15.736 17.651 1.00 0.00 C ATOM 90 C ASP A 7 19.165 16.144 16.393 1.00 0.00 C ATOM 91 O ASP A 7 19.733 15.295 15.711 1.00 0.00 O ATOM 92 CB ASP A 7 16.888 16.061 17.530 1.00 0.00 C ATOM 93 CG ASP A 7 16.476 17.547 17.496 1.00 0.00 C ATOM 94 OD1 ASP A 7 17.235 18.403 18.002 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.365 17.809 16.988 1.00 0.00 O ATOM 0 H ASP A 7 18.413 17.139 19.188 1.00 0.00 H new ATOM 0 HA ASP A 7 18.490 14.655 17.747 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.515 15.589 16.621 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.375 15.590 18.368 1.00 0.00 H new ATOM 100 N SER A 8 19.175 17.448 16.110 1.00 0.00 N ATOM 101 CA SER A 8 19.602 18.081 14.872 1.00 0.00 C ATOM 102 C SER A 8 19.532 19.600 15.062 1.00 0.00 C ATOM 103 O SER A 8 20.503 20.286 14.761 1.00 0.00 O ATOM 104 CB SER A 8 18.733 17.613 13.693 1.00 0.00 C ATOM 105 OG SER A 8 17.386 18.015 13.834 1.00 0.00 O ATOM 0 H SER A 8 18.860 18.136 16.795 1.00 0.00 H new ATOM 0 HA SER A 8 20.627 17.796 14.636 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.136 18.016 12.764 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.781 16.527 13.617 1.00 0.00 H new ATOM 0 HG SER A 8 17.068 18.397 12.989 1.00 0.00 H new ATOM 111 N GLY A 9 18.431 20.113 15.639 1.00 0.00 N ATOM 112 CA GLY A 9 18.353 21.446 16.223 1.00 0.00 C ATOM 113 C GLY A 9 18.149 22.593 15.226 1.00 0.00 C ATOM 114 O GLY A 9 18.277 23.746 15.635 1.00 0.00 O ATOM 0 H GLY A 9 17.556 19.594 15.709 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.533 21.462 16.941 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.270 21.633 16.782 1.00 0.00 H new ATOM 118 N PHE A 10 17.877 22.307 13.944 1.00 0.00 N ATOM 119 CA PHE A 10 17.955 23.288 12.856 1.00 0.00 C ATOM 120 C PHE A 10 16.745 24.230 12.717 1.00 0.00 C ATOM 121 O PHE A 10 16.879 25.292 12.110 1.00 0.00 O ATOM 122 CB PHE A 10 18.239 22.548 11.544 1.00 0.00 C ATOM 123 CG PHE A 10 17.327 21.381 11.195 1.00 0.00 C ATOM 124 CD1 PHE A 10 15.983 21.588 10.828 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.853 20.076 11.183 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.172 20.496 10.464 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.051 18.993 10.787 1.00 0.00 C ATOM 128 CZ PHE A 10 15.711 19.201 10.428 1.00 0.00 C ATOM 0 H PHE A 10 17.594 21.378 13.632 1.00 0.00 H new ATOM 0 HA PHE A 10 18.772 23.963 13.112 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.189 23.271 10.730 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.264 22.178 11.579 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.573 22.587 10.826 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.878 19.906 11.479 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.134 20.655 10.212 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.467 17.997 10.759 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.096 18.367 10.125 1.00 0.00 H new ATOM 138 N GLU A 11 15.590 23.857 13.278 1.00 0.00 N ATOM 139 CA GLU A 11 14.315 24.575 13.232 1.00 0.00 C ATOM 140 C GLU A 11 13.377 23.829 14.181 1.00 0.00 C ATOM 141 O GLU A 11 12.930 24.391 15.178 1.00 0.00 O ATOM 142 CB GLU A 11 13.762 24.640 11.793 1.00 0.00 C ATOM 143 CG GLU A 11 12.451 25.431 11.699 1.00 0.00 C ATOM 144 CD GLU A 11 11.928 25.498 10.263 1.00 0.00 C ATOM 145 OE1 GLU A 11 12.628 26.100 9.420 1.00 0.00 O ATOM 146 OE2 GLU A 11 10.835 24.941 10.029 1.00 0.00 O ATOM 0 H GLU A 11 15.518 22.990 13.810 1.00 0.00 H new ATOM 0 HA GLU A 11 14.427 25.614 13.543 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.506 25.099 11.142 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.598 23.627 11.425 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.700 24.966 12.338 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.609 26.442 12.076 1.00 0.00 H new ATOM 153 N VAL A 12 13.212 22.522 13.936 1.00 0.00 N ATOM 154 CA VAL A 12 12.962 21.534 14.979 1.00 0.00 C ATOM 155 C VAL A 12 14.089 21.608 16.021 1.00 0.00 C ATOM 156 O VAL A 12 15.220 21.954 15.679 1.00 0.00 O ATOM 157 CB VAL A 12 12.876 20.136 14.329 1.00 0.00 C ATOM 158 CG1 VAL A 12 14.245 19.597 13.868 1.00 0.00 C ATOM 159 CG2 VAL A 12 12.209 19.134 15.275 1.00 0.00 C ATOM 0 H VAL A 12 13.250 22.123 12.998 1.00 0.00 H new ATOM 0 HA VAL A 12 12.019 21.734 15.488 1.00 0.00 H new ATOM 0 HB VAL A 12 12.263 20.255 13.436 1.00 0.00 H new ATOM 0 HG11 VAL A 12 14.116 18.612 13.420 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.675 20.277 13.132 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.914 19.521 14.725 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.160 18.157 14.794 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.791 19.058 16.194 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.200 19.473 15.512 1.00 0.00 H new ATOM 169 N ARG A 13 13.802 21.256 17.280 1.00 0.00 N ATOM 170 CA ARG A 13 14.806 21.263 18.337 1.00 0.00 C ATOM 171 C ARG A 13 14.416 20.356 19.501 1.00 0.00 C ATOM 172 O ARG A 13 13.324 20.456 20.056 1.00 0.00 O ATOM 173 CB ARG A 13 15.179 22.693 18.791 1.00 0.00 C ATOM 174 CG ARG A 13 14.096 23.538 19.485 1.00 0.00 C ATOM 175 CD ARG A 13 12.936 23.935 18.565 1.00 0.00 C ATOM 176 NE ARG A 13 12.054 24.923 19.204 1.00 0.00 N ATOM 177 CZ ARG A 13 11.497 25.990 18.612 1.00 0.00 C ATOM 178 NH1 ARG A 13 11.713 26.274 17.325 1.00 0.00 N ATOM 179 NH2 ARG A 13 10.712 26.799 19.326 1.00 0.00 N ATOM 0 H ARG A 13 12.875 20.962 17.587 1.00 0.00 H new ATOM 0 HA ARG A 13 15.715 20.841 17.909 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.028 22.617 19.470 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.520 23.243 17.914 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.700 22.979 20.333 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.555 24.442 19.886 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.331 24.346 17.636 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.360 23.048 18.301 1.00 0.00 H new ATOM 0 HE ARG A 13 11.846 24.783 20.193 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.316 25.672 16.764 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.275 27.093 16.903 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.540 26.603 20.312 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.284 27.613 18.886 1.00 0.00 H new ATOM 193 N HIS A 14 15.369 19.489 19.855 1.00 0.00 N ATOM 194 CA HIS A 14 15.387 18.615 21.022 1.00 0.00 C ATOM 195 C HIS A 14 14.188 17.650 21.062 1.00 0.00 C ATOM 196 O HIS A 14 13.613 17.406 22.122 1.00 0.00 O ATOM 197 CB HIS A 14 15.603 19.467 22.286 1.00 0.00 C ATOM 198 CG HIS A 14 17.029 19.943 22.472 1.00 0.00 C ATOM 199 ND1 HIS A 14 17.610 20.218 23.687 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.010 20.096 21.523 1.00 0.00 C ATOM 201 CE1 HIS A 14 18.905 20.490 23.475 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.201 20.443 22.167 1.00 0.00 N ATOM 0 H HIS A 14 16.209 19.375 19.288 1.00 0.00 H new ATOM 0 HA HIS A 14 16.233 17.931 20.961 1.00 0.00 H new ATOM 0 HB2 HIS A 14 14.944 20.334 22.244 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.308 18.885 23.159 1.00 0.00 H new ATOM 0 HD1 HIS A 14 17.138 20.215 24.591 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.883 19.969 20.458 1.00 0.00 H new ATOM 0 HE1 HIS A 14 19.617 20.717 24.255 1.00 0.00 H new ATOM 210 N GLN A 15 13.817 17.109 19.891 1.00 0.00 N ATOM 211 CA GLN A 15 12.707 16.177 19.703 1.00 0.00 C ATOM 212 C GLN A 15 13.211 14.744 19.537 1.00 0.00 C ATOM 213 O GLN A 15 14.146 14.515 18.775 1.00 0.00 O ATOM 214 CB GLN A 15 11.950 16.569 18.426 1.00 0.00 C ATOM 215 CG GLN A 15 11.134 17.851 18.571 1.00 0.00 C ATOM 216 CD GLN A 15 10.032 17.669 19.604 1.00 0.00 C ATOM 217 OE1 GLN A 15 10.193 18.034 20.764 1.00 0.00 O ATOM 218 NE2 GLN A 15 8.915 17.076 19.188 1.00 0.00 N ATOM 0 H GLN A 15 14.304 17.320 19.020 1.00 0.00 H new ATOM 0 HA GLN A 15 12.062 16.225 20.581 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.665 16.693 17.613 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.284 15.754 18.143 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.786 18.672 18.868 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.698 18.122 17.610 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.823 16.788 18.214 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.151 16.909 19.843 1.00 0.00 H new ATOM 227 N LYS A 16 12.541 13.779 20.184 1.00 0.00 N ATOM 228 CA LYS A 16 12.843 12.350 20.073 1.00 0.00 C ATOM 229 C LYS A 16 11.579 11.549 19.725 1.00 0.00 C ATOM 230 O LYS A 16 11.621 10.683 18.856 1.00 0.00 O ATOM 231 CB LYS A 16 13.450 11.864 21.399 1.00 0.00 C ATOM 232 CG LYS A 16 14.082 10.467 21.265 1.00 0.00 C ATOM 233 CD LYS A 16 14.546 9.905 22.615 1.00 0.00 C ATOM 234 CE LYS A 16 13.359 9.436 23.462 1.00 0.00 C ATOM 235 NZ LYS A 16 13.734 9.292 24.875 1.00 0.00 N ATOM 0 H LYS A 16 11.760 13.977 20.810 1.00 0.00 H new ATOM 0 HA LYS A 16 13.560 12.194 19.267 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.207 12.574 21.733 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.675 11.840 22.165 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.358 9.785 20.820 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.932 10.519 20.584 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.228 9.071 22.449 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.103 10.669 23.157 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.541 10.150 23.372 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.993 8.482 23.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.909 8.973 25.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.498 8.592 24.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.060 10.208 25.243 1.00 0.00 H new ATOM 259 N ASP B 1 27.193 14.448 14.326 1.00 0.00 N ATOM 260 CA ASP B 1 27.694 15.568 15.128 1.00 0.00 C ATOM 261 C ASP B 1 26.539 16.325 15.808 1.00 0.00 C ATOM 262 O ASP B 1 25.391 16.268 15.359 1.00 0.00 O ATOM 263 CB ASP B 1 28.594 16.510 14.295 1.00 0.00 C ATOM 264 CG ASP B 1 29.705 17.214 15.081 1.00 0.00 C ATOM 265 OD1 ASP B 1 29.721 17.130 16.333 1.00 0.00 O ATOM 266 OD2 ASP B 1 30.547 17.836 14.406 1.00 0.00 O ATOM 0 H1 ASP B 1 27.528 13.552 14.734 1.00 0.00 H new ATOM 0 H2 ASP B 1 26.153 14.460 14.324 1.00 0.00 H new ATOM 0 H3 ASP B 1 27.542 14.536 13.350 1.00 0.00 H new ATOM 0 HA ASP B 1 28.320 15.154 15.919 1.00 0.00 H new ATOM 0 HB2 ASP B 1 29.050 15.933 13.490 1.00 0.00 H new ATOM 0 HB3 ASP B 1 27.965 17.268 13.828 1.00 0.00 H new ATOM 271 N ALA B 2 26.858 17.069 16.875 1.00 0.00 N ATOM 272 CA ALA B 2 25.915 17.911 17.604 1.00 0.00 C ATOM 273 C ALA B 2 26.608 18.970 18.468 1.00 0.00 C ATOM 274 O ALA B 2 26.068 20.070 18.593 1.00 0.00 O ATOM 275 CB ALA B 2 25.013 17.031 18.471 1.00 0.00 C ATOM 0 H ALA B 2 27.802 17.099 17.260 1.00 0.00 H new ATOM 0 HA ALA B 2 25.320 18.450 16.866 1.00 0.00 H new ATOM 0 HB1 ALA B 2 24.308 17.658 19.016 1.00 0.00 H new ATOM 0 HB2 ALA B 2 24.464 16.336 17.836 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.623 16.471 19.179 1.00 0.00 H new ATOM 281 N GLU B 3 27.778 18.659 19.049 1.00 0.00 N ATOM 282 CA GLU B 3 28.474 19.516 20.014 1.00 0.00 C ATOM 283 C GLU B 3 29.017 20.815 19.393 1.00 0.00 C ATOM 284 O GLU B 3 29.295 21.761 20.130 1.00 0.00 O ATOM 285 CB GLU B 3 29.584 18.698 20.693 1.00 0.00 C ATOM 286 CG GLU B 3 30.304 19.464 21.814 1.00 0.00 C ATOM 287 CD GLU B 3 31.184 18.563 22.677 1.00 0.00 C ATOM 288 OE1 GLU B 3 31.899 17.722 22.089 1.00 0.00 O ATOM 289 OE2 GLU B 3 31.155 18.748 23.914 1.00 0.00 O ATOM 0 H GLU B 3 28.273 17.788 18.856 1.00 0.00 H new ATOM 0 HA GLU B 3 27.751 19.844 20.761 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.153 17.785 21.105 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.314 18.395 19.942 1.00 0.00 H new ATOM 0 HG2 GLU B 3 30.918 20.250 21.374 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.564 19.954 22.446 1.00 0.00 H new ATOM 296 N PHE B 4 29.098 20.892 18.054 1.00 0.00 N ATOM 297 CA PHE B 4 29.435 22.103 17.305 1.00 0.00 C ATOM 298 C PHE B 4 28.566 23.311 17.697 1.00 0.00 C ATOM 299 O PHE B 4 28.998 24.450 17.519 1.00 0.00 O ATOM 300 CB PHE B 4 29.297 21.816 15.800 1.00 0.00 C ATOM 301 CG PHE B 4 27.892 21.462 15.332 1.00 0.00 C ATOM 302 CD1 PHE B 4 26.951 22.475 15.076 1.00 0.00 C ATOM 303 CD2 PHE B 4 27.516 20.118 15.158 1.00 0.00 C ATOM 304 CE1 PHE B 4 25.639 22.153 14.686 1.00 0.00 C ATOM 305 CE2 PHE B 4 26.216 19.794 14.730 1.00 0.00 C ATOM 306 CZ PHE B 4 25.270 20.809 14.516 1.00 0.00 C ATOM 0 H PHE B 4 28.925 20.088 17.451 1.00 0.00 H new ATOM 0 HA PHE B 4 30.463 22.369 17.551 1.00 0.00 H new ATOM 0 HB2 PHE B 4 29.637 22.692 15.247 1.00 0.00 H new ATOM 0 HB3 PHE B 4 29.966 20.996 15.540 1.00 0.00 H new ATOM 0 HD1 PHE B 4 27.239 23.511 15.180 1.00 0.00 H new ATOM 0 HD2 PHE B 4 28.229 19.331 15.354 1.00 0.00 H new ATOM 0 HE1 PHE B 4 24.917 22.938 14.518 1.00 0.00 H new ATOM 0 HE2 PHE B 4 25.945 18.762 14.566 1.00 0.00 H new ATOM 0 HZ PHE B 4 24.262 20.557 14.222 1.00 0.00 H new ATOM 316 N GLY B 5 27.356 23.063 18.226 1.00 0.00 N ATOM 317 CA GLY B 5 26.482 24.068 18.805 1.00 0.00 C ATOM 318 C GLY B 5 25.831 23.636 20.123 1.00 0.00 C ATOM 319 O GLY B 5 25.165 24.471 20.720 1.00 0.00 O ATOM 0 H GLY B 5 26.957 22.125 18.258 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.055 24.980 18.975 1.00 0.00 H new ATOM 0 HA3 GLY B 5 25.699 24.313 18.087 1.00 0.00 H new ATOM 323 N HIS B 6 25.986 22.385 20.588 1.00 0.00 N ATOM 324 CA HIS B 6 25.306 21.885 21.786 1.00 0.00 C ATOM 325 C HIS B 6 26.243 21.811 22.995 1.00 0.00 C ATOM 326 O HIS B 6 27.226 21.073 22.973 1.00 0.00 O ATOM 327 CB HIS B 6 24.694 20.499 21.512 1.00 0.00 C ATOM 328 CG HIS B 6 23.944 19.926 22.692 1.00 0.00 C ATOM 329 ND1 HIS B 6 22.555 19.924 22.848 1.00 0.00 N ATOM 330 CD2 HIS B 6 24.510 19.329 23.783 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.331 19.320 24.027 1.00 0.00 C ATOM 332 NE2 HIS B 6 23.483 18.947 24.605 1.00 0.00 N ATOM 0 H HIS B 6 26.588 21.694 20.140 1.00 0.00 H new ATOM 0 HA HIS B 6 24.514 22.594 22.026 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.016 20.572 20.662 1.00 0.00 H new ATOM 0 HB3 HIS B 6 25.489 19.810 21.228 1.00 0.00 H new ATOM 0 HD2 HIS B 6 25.565 19.186 23.963 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.352 19.156 24.453 1.00 0.00 H new ATOM 0 HE2 HIS B 6 23.577 18.464 25.499 1.00 0.00 H new ATOM 340 N ASP B 7 25.832 22.471 24.085 1.00 0.00 N ATOM 341 CA ASP B 7 26.118 22.052 25.461 1.00 0.00 C ATOM 342 C ASP B 7 24.809 21.720 26.202 1.00 0.00 C ATOM 343 O ASP B 7 24.819 20.914 27.133 1.00 0.00 O ATOM 344 CB ASP B 7 26.893 23.149 26.212 1.00 0.00 C ATOM 345 CG ASP B 7 26.056 24.395 26.512 1.00 0.00 C ATOM 346 OD1 ASP B 7 25.846 25.188 25.567 1.00 0.00 O ATOM 347 OD2 ASP B 7 25.628 24.530 27.680 1.00 0.00 O ATOM 0 H ASP B 7 25.281 23.328 24.033 1.00 0.00 H new ATOM 0 HA ASP B 7 26.737 21.156 25.426 1.00 0.00 H new ATOM 0 HB2 ASP B 7 27.269 22.740 27.150 1.00 0.00 H new ATOM 0 HB3 ASP B 7 27.761 23.439 25.620 1.00 0.00 H new ATOM 352 N SER B 8 23.687 22.314 25.762 1.00 0.00 N ATOM 353 CA SER B 8 22.359 22.179 26.350 1.00 0.00 C ATOM 354 C SER B 8 21.289 22.643 25.348 1.00 0.00 C ATOM 355 O SER B 8 21.434 22.397 24.150 1.00 0.00 O ATOM 356 CB SER B 8 22.306 22.883 27.717 1.00 0.00 C ATOM 357 OG SER B 8 22.432 24.286 27.593 1.00 0.00 O ATOM 0 H SER B 8 23.690 22.929 24.948 1.00 0.00 H new ATOM 0 HA SER B 8 22.138 21.132 26.554 1.00 0.00 H new ATOM 0 HB2 SER B 8 21.364 22.645 28.211 1.00 0.00 H new ATOM 0 HB3 SER B 8 23.105 22.502 28.353 1.00 0.00 H new ATOM 0 HG SER B 8 23.380 24.533 27.621 1.00 0.00 H new ATOM 363 N GLY B 9 20.199 23.259 25.825 1.00 0.00 N ATOM 364 CA GLY B 9 18.989 23.545 25.060 1.00 0.00 C ATOM 365 C GLY B 9 17.727 23.048 25.774 1.00 0.00 C ATOM 366 O GLY B 9 16.698 22.880 25.123 1.00 0.00 O ATOM 0 H GLY B 9 20.139 23.582 26.791 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.911 24.619 24.893 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.060 23.074 24.080 1.00 0.00 H new ATOM 370 N PHE B 10 17.811 22.806 27.091 1.00 0.00 N ATOM 371 CA PHE B 10 16.700 22.478 27.980 1.00 0.00 C ATOM 372 C PHE B 10 15.810 23.715 28.216 1.00 0.00 C ATOM 373 O PHE B 10 15.168 24.150 27.262 1.00 0.00 O ATOM 374 CB PHE B 10 17.226 21.763 29.243 1.00 0.00 C ATOM 375 CG PHE B 10 18.563 22.197 29.838 1.00 0.00 C ATOM 376 CD1 PHE B 10 19.007 23.535 29.810 1.00 0.00 C ATOM 377 CD2 PHE B 10 19.386 21.220 30.432 1.00 0.00 C ATOM 378 CE1 PHE B 10 20.256 23.881 30.358 1.00 0.00 C ATOM 379 CE2 PHE B 10 20.634 21.565 30.970 1.00 0.00 C ATOM 380 CZ PHE B 10 21.071 22.893 30.930 1.00 0.00 C ATOM 0 H PHE B 10 18.703 22.837 27.584 1.00 0.00 H new ATOM 0 HA PHE B 10 16.028 21.756 27.516 1.00 0.00 H new ATOM 0 HB2 PHE B 10 16.470 21.870 30.021 1.00 0.00 H new ATOM 0 HB3 PHE B 10 17.298 20.700 29.013 1.00 0.00 H new ATOM 0 HD1 PHE B 10 18.385 24.298 29.366 1.00 0.00 H new ATOM 0 HD2 PHE B 10 19.052 20.194 30.473 1.00 0.00 H new ATOM 0 HE1 PHE B 10 20.588 24.909 30.338 1.00 0.00 H new ATOM 0 HE2 PHE B 10 21.258 20.805 31.416 1.00 0.00 H new ATOM 0 HZ PHE B 10 22.035 23.157 31.339 1.00 0.00 H new ATOM 390 N GLU B 11 15.709 24.267 29.439 1.00 0.00 N ATOM 391 CA GLU B 11 14.791 25.379 29.716 1.00 0.00 C ATOM 392 C GLU B 11 15.265 26.694 29.088 1.00 0.00 C ATOM 393 O GLU B 11 14.446 27.450 28.567 1.00 0.00 O ATOM 394 CB GLU B 11 14.512 25.518 31.221 1.00 0.00 C ATOM 395 CG GLU B 11 15.546 26.278 32.069 1.00 0.00 C ATOM 396 CD GLU B 11 16.809 25.469 32.336 1.00 0.00 C ATOM 397 OE1 GLU B 11 16.764 24.634 33.266 1.00 0.00 O ATOM 398 OE2 GLU B 11 17.802 25.707 31.617 1.00 0.00 O ATOM 0 H GLU B 11 16.251 23.960 30.247 1.00 0.00 H new ATOM 0 HA GLU B 11 13.842 25.138 29.236 1.00 0.00 H new ATOM 0 HB2 GLU B 11 13.549 26.015 31.340 1.00 0.00 H new ATOM 0 HB3 GLU B 11 14.407 24.516 31.637 1.00 0.00 H new ATOM 0 HG2 GLU B 11 15.815 27.204 31.560 1.00 0.00 H new ATOM 0 HG3 GLU B 11 15.093 26.557 33.020 1.00 0.00 H new ATOM 405 N VAL B 12 16.585 26.925 29.090 1.00 0.00 N ATOM 406 CA VAL B 12 17.245 27.879 28.215 1.00 0.00 C ATOM 407 C VAL B 12 17.521 27.158 26.894 1.00 0.00 C ATOM 408 O VAL B 12 17.894 25.984 26.890 1.00 0.00 O ATOM 409 CB VAL B 12 18.518 28.441 28.889 1.00 0.00 C ATOM 410 CG1 VAL B 12 19.670 27.426 28.984 1.00 0.00 C ATOM 411 CG2 VAL B 12 19.008 29.702 28.166 1.00 0.00 C ATOM 0 H VAL B 12 17.228 26.440 29.715 1.00 0.00 H new ATOM 0 HA VAL B 12 16.619 28.749 28.016 1.00 0.00 H new ATOM 0 HB VAL B 12 18.222 28.684 29.910 1.00 0.00 H new ATOM 0 HG11 VAL B 12 20.528 27.893 29.468 1.00 0.00 H new ATOM 0 HG12 VAL B 12 19.348 26.564 29.569 1.00 0.00 H new ATOM 0 HG13 VAL B 12 19.951 27.100 27.983 1.00 0.00 H new ATOM 0 HG21 VAL B 12 19.904 30.079 28.659 1.00 0.00 H new ATOM 0 HG22 VAL B 12 19.239 29.460 27.128 1.00 0.00 H new ATOM 0 HG23 VAL B 12 18.230 30.465 28.196 1.00 0.00 H new ATOM 421 N ARG B 13 17.332 27.863 25.775 1.00 0.00 N ATOM 422 CA ARG B 13 17.593 27.333 24.440 1.00 0.00 C ATOM 423 C ARG B 13 19.099 27.361 24.128 1.00 0.00 C ATOM 424 O ARG B 13 19.911 27.727 24.978 1.00 0.00 O ATOM 425 CB ARG B 13 16.718 28.083 23.421 1.00 0.00 C ATOM 426 CG ARG B 13 17.100 29.555 23.230 1.00 0.00 C ATOM 427 CD ARG B 13 16.034 30.255 22.384 1.00 0.00 C ATOM 428 NE ARG B 13 16.303 31.693 22.246 1.00 0.00 N ATOM 429 CZ ARG B 13 15.488 32.569 21.637 1.00 0.00 C ATOM 430 NH1 ARG B 13 14.372 32.171 21.017 1.00 0.00 N ATOM 431 NH2 ARG B 13 15.788 33.870 21.653 1.00 0.00 N ATOM 0 H ARG B 13 16.991 28.824 25.773 1.00 0.00 H new ATOM 0 HA ARG B 13 17.313 26.281 24.380 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.783 27.574 22.459 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.678 28.028 23.741 1.00 0.00 H new ATOM 0 HG2 ARG B 13 17.191 30.046 24.199 1.00 0.00 H new ATOM 0 HG3 ARG B 13 18.072 29.629 22.743 1.00 0.00 H new ATOM 0 HD2 ARG B 13 15.995 29.796 21.396 1.00 0.00 H new ATOM 0 HD3 ARG B 13 15.055 30.111 22.841 1.00 0.00 H new ATOM 0 HE ARG B 13 17.172 32.052 22.642 1.00 0.00 H new ATOM 0 HH11 ARG B 13 14.123 31.182 20.999 1.00 0.00 H new ATOM 0 HH12 ARG B 13 13.769 32.857 20.562 1.00 0.00 H new ATOM 0 HH21 ARG B 13 16.632 34.193 22.126 1.00 0.00 H new ATOM 0 HH22 ARG B 13 15.173 34.541 21.192 1.00 0.00 H new ATOM 445 N HIS B 14 19.474 26.965 22.907 1.00 0.00 N ATOM 446 CA HIS B 14 20.854 26.962 22.433 1.00 0.00 C ATOM 447 C HIS B 14 21.452 28.371 22.476 1.00 0.00 C ATOM 448 O HIS B 14 20.985 29.261 21.768 1.00 0.00 O ATOM 449 CB HIS B 14 20.908 26.417 20.998 1.00 0.00 C ATOM 450 CG HIS B 14 21.308 24.973 20.910 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.337 24.485 20.147 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.746 23.909 21.560 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.391 23.159 20.326 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.446 22.756 21.188 1.00 0.00 N ATOM 0 H HIS B 14 18.809 26.631 22.209 1.00 0.00 H new ATOM 0 HA HIS B 14 21.442 26.321 23.090 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.929 26.541 20.536 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.612 27.015 20.419 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.909 23.951 22.241 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.099 22.503 19.842 1.00 0.00 H new ATOM 0 HE2 HIS B 14 21.273 21.803 21.507 1.00 0.00 H new ATOM 462 N GLN B 15 22.519 28.537 23.267 1.00 0.00 N ATOM 463 CA GLN B 15 23.303 29.765 23.373 1.00 0.00 C ATOM 464 C GLN B 15 24.675 29.474 23.987 1.00 0.00 C ATOM 465 O GLN B 15 24.838 28.503 24.726 1.00 0.00 O ATOM 466 CB GLN B 15 22.545 30.863 24.141 1.00 0.00 C ATOM 467 CG GLN B 15 22.205 30.483 25.591 1.00 0.00 C ATOM 468 CD GLN B 15 21.391 31.563 26.305 1.00 0.00 C ATOM 469 OE1 GLN B 15 20.463 32.142 25.741 1.00 0.00 O ATOM 470 NE2 GLN B 15 21.726 31.838 27.564 1.00 0.00 N ATOM 0 H GLN B 15 22.869 27.792 23.870 1.00 0.00 H new ATOM 0 HA GLN B 15 23.465 30.151 22.367 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.146 31.772 24.145 1.00 0.00 H new ATOM 0 HB3 GLN B 15 21.622 31.094 23.610 1.00 0.00 H new ATOM 0 HG2 GLN B 15 21.645 29.548 25.596 1.00 0.00 H new ATOM 0 HG3 GLN B 15 23.128 30.305 26.142 1.00 0.00 H new ATOM 0 HE21 GLN B 15 22.500 31.342 28.006 1.00 0.00 H new ATOM 0 HE22 GLN B 15 21.209 32.545 28.087 1.00 0.00 H new ATOM 479 N LYS B 16 25.657 30.324 23.657 1.00 0.00 N ATOM 480 CA LYS B 16 27.062 30.137 24.005 1.00 0.00 C ATOM 481 C LYS B 16 27.409 31.052 25.191 1.00 0.00 C ATOM 482 O LYS B 16 27.223 30.665 26.341 1.00 0.00 O ATOM 483 CB LYS B 16 27.950 30.360 22.762 1.00 0.00 C ATOM 484 CG LYS B 16 27.547 29.455 21.586 1.00 0.00 C ATOM 485 CD LYS B 16 28.472 29.650 20.378 1.00 0.00 C ATOM 486 CE LYS B 16 27.875 29.064 19.094 1.00 0.00 C ATOM 487 NZ LYS B 16 27.531 27.640 19.227 1.00 0.00 N ATOM 0 H LYS B 16 25.487 31.179 23.128 1.00 0.00 H new ATOM 0 HA LYS B 16 27.253 29.113 24.326 1.00 0.00 H new ATOM 0 HB2 LYS B 16 27.884 31.403 22.454 1.00 0.00 H new ATOM 0 HB3 LYS B 16 28.991 30.170 23.023 1.00 0.00 H new ATOM 0 HG2 LYS B 16 27.576 28.412 21.902 1.00 0.00 H new ATOM 0 HG3 LYS B 16 26.519 29.671 21.296 1.00 0.00 H new ATOM 0 HD2 LYS B 16 28.663 30.714 20.236 1.00 0.00 H new ATOM 0 HD3 LYS B 16 29.434 29.178 20.578 1.00 0.00 H new ATOM 0 HE2 LYS B 16 26.981 29.626 18.824 1.00 0.00 H new ATOM 0 HE3 LYS B 16 28.587 29.187 18.278 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 27.260 27.260 18.298 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 28.354 27.116 19.589 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 26.736 27.535 19.889 1.00 0.00 H new