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 : no HD1:sc= -1.02 K(o=-2.4,f=-3.2) USER MOD Set 1.2: A 14 HIS : no HE2:sc= -0.121 K(o=-2.4,f=-6!) USER MOD Set 1.3: B 6 HIS :FLIP no HD1:sc= -1.23 F(o=-3.2!,f=-2.4) USER MOD Set 1.4: B 14 HIS : +bothHN:sc= 0.00209 K(o=-2.4,f=-4.1) USER MOD Single : A 1 ASP N :NH3+ 151:sc= 0.0221 (180deg=0) USER MOD Single : A 8 SER OG : rot -94:sc= 0.474 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 ASP N :NH3+ -133:sc= 0.0294 (180deg=0) USER MOD Single : B 8 SER OG : rot -108:sc= 0.0143 USER MOD Single : B 15 GLN : amide:sc= -0.115 K(o=-0.12,f=-7.8!) USER MOD Single : B 16 LYS NZ :NH3+ 175:sc= 0.26 (180deg=0.245) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 31.135 14.733 21.514 1.00 0.00 N ATOM 8 CA ASP A 1 29.823 14.105 21.613 1.00 0.00 C ATOM 9 C ASP A 1 28.815 15.019 22.316 1.00 0.00 C ATOM 10 O ASP A 1 29.172 15.858 23.145 1.00 0.00 O ATOM 11 CB ASP A 1 29.931 12.766 22.371 1.00 0.00 C ATOM 12 CG ASP A 1 28.760 11.805 22.151 1.00 0.00 C ATOM 13 OD1 ASP A 1 28.042 11.932 21.132 1.00 0.00 O ATOM 14 OD2 ASP A 1 28.606 10.926 23.023 1.00 0.00 O ATOM 0 H1 ASP A 1 31.872 13.999 21.510 1.00 0.00 H new ATOM 0 H2 ASP A 1 31.190 15.285 20.634 1.00 0.00 H new ATOM 0 H3 ASP A 1 31.280 15.364 22.328 1.00 0.00 H new ATOM 0 HA ASP A 1 29.465 13.922 20.600 1.00 0.00 H new ATOM 0 HB2 ASP A 1 30.852 12.268 22.070 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.015 12.975 23.438 1.00 0.00 H new ATOM 19 N ALA A 2 27.538 14.787 21.998 1.00 0.00 N ATOM 20 CA ALA A 2 26.380 15.526 22.476 1.00 0.00 C ATOM 21 C ALA A 2 25.060 14.811 22.145 1.00 0.00 C ATOM 22 O ALA A 2 24.052 15.121 22.779 1.00 0.00 O ATOM 23 CB ALA A 2 26.395 16.917 21.833 1.00 0.00 C ATOM 0 H ALA A 2 27.276 14.033 21.363 1.00 0.00 H new ATOM 0 HA ALA A 2 26.439 15.600 23.562 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.533 17.487 22.179 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.311 17.437 22.113 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.352 16.817 20.748 1.00 0.00 H new ATOM 29 N GLU A 3 25.052 13.888 21.166 1.00 0.00 N ATOM 30 CA GLU A 3 23.840 13.386 20.514 1.00 0.00 C ATOM 31 C GLU A 3 23.028 12.392 21.358 1.00 0.00 C ATOM 32 O GLU A 3 21.909 12.048 20.983 1.00 0.00 O ATOM 33 CB GLU A 3 24.140 12.801 19.121 1.00 0.00 C ATOM 34 CG GLU A 3 24.951 13.732 18.208 1.00 0.00 C ATOM 35 CD GLU A 3 26.447 13.484 18.353 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.928 12.538 17.695 1.00 0.00 O ATOM 37 OE2 GLU A 3 27.074 14.243 19.122 1.00 0.00 O ATOM 0 H GLU A 3 25.906 13.466 20.803 1.00 0.00 H new ATOM 0 HA GLU A 3 23.206 14.265 20.398 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.685 11.865 19.242 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.197 12.560 18.630 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.653 13.577 17.171 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.727 14.770 18.453 1.00 0.00 H new ATOM 44 N PHE A 4 23.552 11.972 22.515 1.00 0.00 N ATOM 45 CA PHE A 4 22.811 11.232 23.534 1.00 0.00 C ATOM 46 C PHE A 4 21.659 12.069 24.116 1.00 0.00 C ATOM 47 O PHE A 4 20.643 11.502 24.517 1.00 0.00 O ATOM 48 CB PHE A 4 23.789 10.805 24.639 1.00 0.00 C ATOM 49 CG PHE A 4 24.699 11.910 25.151 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.284 12.771 26.183 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.966 12.090 24.565 1.00 0.00 C ATOM 52 CE1 PHE A 4 25.138 13.793 26.633 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.824 13.102 25.021 1.00 0.00 C ATOM 54 CZ PHE A 4 26.412 13.950 26.060 1.00 0.00 C ATOM 0 H PHE A 4 24.524 12.143 22.771 1.00 0.00 H new ATOM 0 HA PHE A 4 22.361 10.351 23.077 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.216 10.408 25.477 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.408 9.991 24.262 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.309 12.647 26.630 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.280 11.444 23.758 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.815 14.458 27.420 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.799 13.228 24.574 1.00 0.00 H new ATOM 0 HZ PHE A 4 27.074 14.724 26.420 1.00 0.00 H new ATOM 64 N GLY A 5 21.815 13.402 24.138 1.00 0.00 N ATOM 65 CA GLY A 5 20.804 14.369 24.548 1.00 0.00 C ATOM 66 C GLY A 5 20.431 15.361 23.439 1.00 0.00 C ATOM 67 O GLY A 5 19.547 16.183 23.667 1.00 0.00 O ATOM 0 H GLY A 5 22.689 13.847 23.857 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.908 13.836 24.866 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.169 14.922 25.413 1.00 0.00 H new ATOM 71 N HIS A 6 21.085 15.302 22.266 1.00 0.00 N ATOM 72 CA HIS A 6 20.836 16.178 21.124 1.00 0.00 C ATOM 73 C HIS A 6 20.313 15.362 19.940 1.00 0.00 C ATOM 74 O HIS A 6 20.956 14.434 19.454 1.00 0.00 O ATOM 75 CB HIS A 6 22.111 16.960 20.764 1.00 0.00 C ATOM 76 CG HIS A 6 21.994 17.815 19.526 1.00 0.00 C ATOM 77 ND1 HIS A 6 21.949 19.210 19.517 1.00 0.00 N ATOM 78 CD2 HIS A 6 21.995 17.360 18.237 1.00 0.00 C ATOM 79 CE1 HIS A 6 21.931 19.552 18.220 1.00 0.00 C ATOM 80 NE2 HIS A 6 21.936 18.467 17.428 1.00 0.00 N ATOM 0 H HIS A 6 21.823 14.620 22.088 1.00 0.00 H new ATOM 0 HA HIS A 6 20.069 16.907 21.388 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.381 17.598 21.606 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.929 16.253 20.625 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.035 16.329 17.917 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.915 20.570 17.859 1.00 0.00 H new ATOM 0 HE2 HIS A 6 21.902 18.466 16.409 1.00 0.00 H new ATOM 88 N ASP A 7 19.145 15.777 19.453 1.00 0.00 N ATOM 89 CA ASP A 7 18.412 15.175 18.346 1.00 0.00 C ATOM 90 C ASP A 7 18.183 16.163 17.188 1.00 0.00 C ATOM 91 O ASP A 7 17.741 15.754 16.116 1.00 0.00 O ATOM 92 CB ASP A 7 17.055 14.741 18.904 1.00 0.00 C ATOM 93 CG ASP A 7 16.157 15.933 19.242 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.496 16.672 20.197 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.160 16.113 18.513 1.00 0.00 O ATOM 0 H ASP A 7 18.661 16.586 19.842 1.00 0.00 H new ATOM 0 HA ASP A 7 18.988 14.341 17.944 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.552 14.105 18.176 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.209 14.139 19.800 1.00 0.00 H new ATOM 100 N SER A 8 18.450 17.450 17.451 1.00 0.00 N ATOM 101 CA SER A 8 18.129 18.646 16.674 1.00 0.00 C ATOM 102 C SER A 8 18.492 19.883 17.509 1.00 0.00 C ATOM 103 O SER A 8 19.006 19.747 18.618 1.00 0.00 O ATOM 104 CB SER A 8 16.653 18.672 16.246 1.00 0.00 C ATOM 105 OG SER A 8 15.787 18.801 17.356 1.00 0.00 O ATOM 0 H SER A 8 18.949 17.700 18.305 1.00 0.00 H new ATOM 0 HA SER A 8 18.712 18.641 15.753 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.488 19.501 15.558 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.415 17.757 15.704 1.00 0.00 H new ATOM 0 HG SER A 8 15.501 17.912 17.653 1.00 0.00 H new ATOM 111 N GLY A 9 18.214 21.092 17.000 1.00 0.00 N ATOM 112 CA GLY A 9 18.449 22.334 17.735 1.00 0.00 C ATOM 113 C GLY A 9 18.642 23.568 16.855 1.00 0.00 C ATOM 114 O GLY A 9 19.237 24.538 17.316 1.00 0.00 O ATOM 0 H GLY A 9 17.821 21.232 16.069 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.607 22.510 18.404 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.333 22.209 18.361 1.00 0.00 H new ATOM 118 N PHE A 10 18.207 23.501 15.592 1.00 0.00 N ATOM 119 CA PHE A 10 18.520 24.451 14.524 1.00 0.00 C ATOM 120 C PHE A 10 17.354 25.401 14.191 1.00 0.00 C ATOM 121 O PHE A 10 17.585 26.425 13.552 1.00 0.00 O ATOM 122 CB PHE A 10 18.950 23.636 13.289 1.00 0.00 C ATOM 123 CG PHE A 10 18.157 22.357 13.058 1.00 0.00 C ATOM 124 CD1 PHE A 10 16.843 22.412 12.556 1.00 0.00 C ATOM 125 CD2 PHE A 10 18.718 21.110 13.402 1.00 0.00 C ATOM 126 CE1 PHE A 10 16.090 21.231 12.423 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.972 19.930 13.248 1.00 0.00 C ATOM 128 CZ PHE A 10 16.651 19.993 12.776 1.00 0.00 C ATOM 0 H PHE A 10 17.599 22.747 15.274 1.00 0.00 H new ATOM 0 HA PHE A 10 19.325 25.105 14.859 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.859 24.267 12.405 1.00 0.00 H new ATOM 0 HB3 PHE A 10 20.005 23.379 13.390 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.413 23.361 12.273 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.726 21.062 13.786 1.00 0.00 H new ATOM 0 HE1 PHE A 10 15.078 21.277 12.049 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.414 18.975 13.492 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.067 19.089 12.684 1.00 0.00 H new ATOM 138 N GLU A 11 16.127 25.078 14.630 1.00 0.00 N ATOM 139 CA GLU A 11 14.894 25.835 14.392 1.00 0.00 C ATOM 140 C GLU A 11 13.818 25.299 15.345 1.00 0.00 C ATOM 141 O GLU A 11 13.316 26.049 16.182 1.00 0.00 O ATOM 142 CB GLU A 11 14.488 25.736 12.908 1.00 0.00 C ATOM 143 CG GLU A 11 13.146 26.423 12.610 1.00 0.00 C ATOM 144 CD GLU A 11 12.799 26.495 11.116 1.00 0.00 C ATOM 145 OE1 GLU A 11 13.541 25.909 10.295 1.00 0.00 O ATOM 146 OE2 GLU A 11 11.772 27.141 10.815 1.00 0.00 O ATOM 0 H GLU A 11 15.963 24.240 15.188 1.00 0.00 H new ATOM 0 HA GLU A 11 15.035 26.896 14.596 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.266 26.187 12.292 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.424 24.686 12.623 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.352 25.888 13.131 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.169 27.434 13.016 1.00 0.00 H new ATOM 153 N VAL A 12 13.563 23.981 15.294 1.00 0.00 N ATOM 154 CA VAL A 12 13.155 23.217 16.472 1.00 0.00 C ATOM 155 C VAL A 12 14.318 23.270 17.470 1.00 0.00 C ATOM 156 O VAL A 12 15.474 23.146 17.066 1.00 0.00 O ATOM 157 CB VAL A 12 12.771 21.767 16.087 1.00 0.00 C ATOM 158 CG1 VAL A 12 13.916 20.987 15.416 1.00 0.00 C ATOM 159 CG2 VAL A 12 12.283 20.986 17.315 1.00 0.00 C ATOM 0 H VAL A 12 13.634 23.425 14.442 1.00 0.00 H new ATOM 0 HA VAL A 12 12.263 23.646 16.928 1.00 0.00 H new ATOM 0 HB VAL A 12 11.968 21.861 15.356 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.577 19.980 15.173 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.218 21.498 14.502 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.765 20.930 16.097 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.019 19.971 17.019 1.00 0.00 H new ATOM 0 HG22 VAL A 12 13.075 20.952 18.063 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.408 21.480 17.736 1.00 0.00 H new ATOM 169 N ARG A 13 14.027 23.478 18.763 1.00 0.00 N ATOM 170 CA ARG A 13 15.086 23.771 19.729 1.00 0.00 C ATOM 171 C ARG A 13 15.869 22.552 20.235 1.00 0.00 C ATOM 172 O ARG A 13 16.882 22.720 20.907 1.00 0.00 O ATOM 173 CB ARG A 13 14.546 24.585 20.909 1.00 0.00 C ATOM 174 CG ARG A 13 13.597 23.793 21.817 1.00 0.00 C ATOM 175 CD ARG A 13 13.320 24.584 23.096 1.00 0.00 C ATOM 176 NE ARG A 13 12.376 23.866 23.953 1.00 0.00 N ATOM 177 CZ ARG A 13 11.043 23.938 23.845 1.00 0.00 C ATOM 178 NH1 ARG A 13 10.457 24.745 22.954 1.00 0.00 N ATOM 179 NH2 ARG A 13 10.285 23.187 24.642 1.00 0.00 N ATOM 0 H ARG A 13 13.086 23.449 19.154 1.00 0.00 H new ATOM 0 HA ARG A 13 15.809 24.363 19.167 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.385 24.949 21.503 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.023 25.461 20.526 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.662 23.592 21.294 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.038 22.827 22.064 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.253 24.752 23.635 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.916 25.564 22.843 1.00 0.00 H new ATOM 0 HE ARG A 13 12.760 23.268 24.685 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.027 25.323 22.337 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.440 24.782 22.891 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.721 22.567 25.324 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.269 23.232 24.570 1.00 0.00 H new ATOM 193 N HIS A 14 15.311 21.372 19.958 1.00 0.00 N ATOM 194 CA HIS A 14 15.474 20.049 20.550 1.00 0.00 C ATOM 195 C HIS A 14 14.051 19.485 20.520 1.00 0.00 C ATOM 196 O HIS A 14 13.082 20.228 20.718 1.00 0.00 O ATOM 197 CB HIS A 14 15.971 20.027 22.010 1.00 0.00 C ATOM 198 CG HIS A 14 17.450 19.829 22.244 1.00 0.00 C ATOM 199 ND1 HIS A 14 17.998 19.142 23.300 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.501 20.290 21.498 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.332 19.183 23.186 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.693 19.868 22.092 1.00 0.00 N ATOM 0 H HIS A 14 14.633 21.321 19.198 1.00 0.00 H new ATOM 0 HA HIS A 14 16.234 19.495 19.999 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.680 20.968 22.478 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.439 19.233 22.534 1.00 0.00 H new ATOM 0 HD1 HIS A 14 17.477 18.679 24.045 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.422 20.882 20.598 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.022 18.727 23.880 1.00 0.00 H new ATOM 210 N GLN A 15 13.925 18.167 20.395 1.00 0.00 N ATOM 211 CA GLN A 15 12.751 17.452 20.880 1.00 0.00 C ATOM 212 C GLN A 15 13.109 16.616 22.112 1.00 0.00 C ATOM 213 O GLN A 15 12.212 16.293 22.888 1.00 0.00 O ATOM 214 CB GLN A 15 12.140 16.601 19.766 1.00 0.00 C ATOM 215 CG GLN A 15 11.775 17.460 18.548 1.00 0.00 C ATOM 216 CD GLN A 15 10.788 16.745 17.636 1.00 0.00 C ATOM 217 OE1 GLN A 15 9.624 16.586 17.994 1.00 0.00 O ATOM 218 NE2 GLN A 15 11.237 16.310 16.461 1.00 0.00 N ATOM 0 H GLN A 15 14.627 17.570 19.959 1.00 0.00 H new ATOM 0 HA GLN A 15 11.995 18.176 21.184 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.846 15.825 19.469 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.249 16.096 20.138 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.344 18.404 18.883 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.679 17.703 17.989 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.211 16.461 16.200 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.607 15.825 15.822 1.00 0.00 H new ATOM 227 N LYS A 16 14.402 16.323 22.332 1.00 0.00 N ATOM 228 CA LYS A 16 14.912 15.747 23.566 1.00 0.00 C ATOM 229 C LYS A 16 15.084 16.868 24.601 1.00 0.00 C ATOM 230 O LYS A 16 16.152 17.455 24.739 1.00 0.00 O ATOM 231 CB LYS A 16 16.211 14.967 23.280 1.00 0.00 C ATOM 232 CG LYS A 16 16.871 14.345 24.526 1.00 0.00 C ATOM 233 CD LYS A 16 15.879 13.629 25.455 1.00 0.00 C ATOM 234 CE LYS A 16 16.595 13.021 26.659 1.00 0.00 C ATOM 235 NZ LYS A 16 15.624 12.562 27.666 1.00 0.00 N ATOM 0 H LYS A 16 15.129 16.487 21.636 1.00 0.00 H new ATOM 0 HA LYS A 16 14.210 15.026 23.985 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.993 14.173 22.565 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.925 15.638 22.803 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.634 13.635 24.206 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.380 15.129 25.087 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.121 14.334 25.796 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.359 12.846 24.903 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.214 12.184 26.336 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.264 13.759 27.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.131 12.152 28.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.051 13.368 27.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.003 11.841 27.246 1.00 0.00 H new ATOM 259 N ASP B 1 28.775 14.119 15.422 1.00 0.00 N ATOM 260 CA ASP B 1 28.806 15.099 16.503 1.00 0.00 C ATOM 261 C ASP B 1 27.626 16.087 16.420 1.00 0.00 C ATOM 262 O ASP B 1 26.843 16.086 15.466 1.00 0.00 O ATOM 263 CB ASP B 1 30.171 15.820 16.558 1.00 0.00 C ATOM 264 CG ASP B 1 30.730 15.967 17.981 1.00 0.00 C ATOM 265 OD1 ASP B 1 29.940 16.242 18.911 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.969 15.856 18.107 1.00 0.00 O ATOM 0 H1 ASP B 1 28.930 13.167 15.812 1.00 0.00 H new ATOM 0 H2 ASP B 1 27.849 14.153 14.949 1.00 0.00 H new ATOM 0 H3 ASP B 1 29.523 14.338 14.734 1.00 0.00 H new ATOM 0 HA ASP B 1 28.686 14.559 17.442 1.00 0.00 H new ATOM 0 HB2 ASP B 1 30.888 15.269 15.950 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.068 16.810 16.113 1.00 0.00 H new ATOM 271 N ALA B 2 27.545 16.959 17.430 1.00 0.00 N ATOM 272 CA ALA B 2 26.667 18.118 17.525 1.00 0.00 C ATOM 273 C ALA B 2 27.258 19.190 18.454 1.00 0.00 C ATOM 274 O ALA B 2 26.786 20.324 18.416 1.00 0.00 O ATOM 275 CB ALA B 2 25.286 17.686 18.022 1.00 0.00 C ATOM 0 H ALA B 2 28.134 16.862 18.257 1.00 0.00 H new ATOM 0 HA ALA B 2 26.570 18.555 16.531 1.00 0.00 H new ATOM 0 HB1 ALA B 2 24.635 18.558 18.091 1.00 0.00 H new ATOM 0 HB2 ALA B 2 24.857 16.967 17.325 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.381 17.226 19.005 1.00 0.00 H new ATOM 281 N GLU B 3 28.275 18.839 19.262 1.00 0.00 N ATOM 282 CA GLU B 3 28.877 19.644 20.328 1.00 0.00 C ATOM 283 C GLU B 3 29.542 20.933 19.815 1.00 0.00 C ATOM 284 O GLU B 3 29.629 21.904 20.565 1.00 0.00 O ATOM 285 CB GLU B 3 29.863 18.734 21.089 1.00 0.00 C ATOM 286 CG GLU B 3 30.152 19.153 22.539 1.00 0.00 C ATOM 287 CD GLU B 3 31.106 20.339 22.695 1.00 0.00 C ATOM 288 OE1 GLU B 3 32.206 20.287 22.106 1.00 0.00 O ATOM 289 OE2 GLU B 3 30.739 21.269 23.451 1.00 0.00 O ATOM 0 H GLU B 3 28.723 17.927 19.178 1.00 0.00 H new ATOM 0 HA GLU B 3 28.096 20.001 20.999 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.467 17.719 21.093 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.805 18.707 20.541 1.00 0.00 H new ATOM 0 HG2 GLU B 3 29.208 19.400 23.024 1.00 0.00 H new ATOM 0 HG3 GLU B 3 30.570 18.298 23.071 1.00 0.00 H new ATOM 296 N PHE B 4 29.922 20.977 18.527 1.00 0.00 N ATOM 297 CA PHE B 4 30.354 22.185 17.822 1.00 0.00 C ATOM 298 C PHE B 4 29.350 23.342 17.968 1.00 0.00 C ATOM 299 O PHE B 4 29.755 24.502 17.988 1.00 0.00 O ATOM 300 CB PHE B 4 30.580 21.852 16.331 1.00 0.00 C ATOM 301 CG PHE B 4 29.450 21.107 15.624 1.00 0.00 C ATOM 302 CD1 PHE B 4 28.272 21.775 15.233 1.00 0.00 C ATOM 303 CD2 PHE B 4 29.573 19.731 15.341 1.00 0.00 C ATOM 304 CE1 PHE B 4 27.222 21.069 14.621 1.00 0.00 C ATOM 305 CE2 PHE B 4 28.532 19.029 14.714 1.00 0.00 C ATOM 306 CZ PHE B 4 27.353 19.696 14.352 1.00 0.00 C ATOM 0 H PHE B 4 29.936 20.147 17.935 1.00 0.00 H new ATOM 0 HA PHE B 4 31.287 22.521 18.275 1.00 0.00 H new ATOM 0 HB2 PHE B 4 30.762 22.784 15.796 1.00 0.00 H new ATOM 0 HB3 PHE B 4 31.488 21.255 16.248 1.00 0.00 H new ATOM 0 HD1 PHE B 4 28.176 22.837 15.405 1.00 0.00 H new ATOM 0 HD2 PHE B 4 30.480 19.211 15.610 1.00 0.00 H new ATOM 0 HE1 PHE B 4 26.310 21.584 14.356 1.00 0.00 H new ATOM 0 HE2 PHE B 4 28.639 17.974 14.510 1.00 0.00 H new ATOM 0 HZ PHE B 4 26.551 19.158 13.869 1.00 0.00 H new ATOM 316 N GLY B 5 28.053 23.018 18.070 1.00 0.00 N ATOM 317 CA GLY B 5 26.946 23.955 18.170 1.00 0.00 C ATOM 318 C GLY B 5 26.003 23.669 19.341 1.00 0.00 C ATOM 319 O GLY B 5 24.979 24.336 19.439 1.00 0.00 O ATOM 0 H GLY B 5 27.742 22.047 18.085 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.344 24.964 18.273 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.376 23.931 17.241 1.00 0.00 H new ATOM 323 N HIS B 6 26.322 22.695 20.207 1.00 0.00 N ATOM 324 CA HIS B 6 25.468 22.247 21.300 1.00 0.00 C ATOM 325 C HIS B 6 26.171 22.370 22.656 1.00 0.00 C ATOM 326 O HIS B 6 27.310 21.932 22.819 1.00 0.00 O ATOM 327 CB HIS B 6 25.051 20.787 21.060 1.00 0.00 C ATOM 328 CG HIS B 6 24.349 20.171 22.242 1.00 0.00 C ATOM 329 ND1 HIS B 6 24.974 19.548 23.283 1.00 0.00 N flip ATOM 330 CD2 HIS B 6 22.983 20.244 22.503 1.00 0.00 C flip ATOM 331 CE1 HIS B 6 23.998 19.213 24.185 1.00 0.00 C flip ATOM 332 NE2 HIS B 6 22.825 19.643 23.695 1.00 0.00 N flip ATOM 0 H HIS B 6 27.206 22.189 20.159 1.00 0.00 H new ATOM 0 HA HIS B 6 24.587 22.888 21.324 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.395 20.741 20.191 1.00 0.00 H new ATOM 0 HB3 HIS B 6 25.936 20.197 20.823 1.00 0.00 H new ATOM 0 HD2 HIS B 6 22.218 20.687 21.883 1.00 0.00 H new ATOM 0 HE1 HIS B 6 24.146 18.696 25.122 1.00 0.00 H new ATOM 0 HE2 HIS B 6 21.928 19.528 24.167 1.00 0.00 H new ATOM 340 N ASP B 7 25.403 22.838 23.650 1.00 0.00 N ATOM 341 CA ASP B 7 25.626 22.547 25.065 1.00 0.00 C ATOM 342 C ASP B 7 24.318 22.130 25.758 1.00 0.00 C ATOM 343 O ASP B 7 24.364 21.328 26.691 1.00 0.00 O ATOM 344 CB ASP B 7 26.291 23.741 25.766 1.00 0.00 C ATOM 345 CG ASP B 7 25.349 24.932 25.963 1.00 0.00 C ATOM 346 OD1 ASP B 7 25.192 25.701 24.991 1.00 0.00 O ATOM 347 OD2 ASP B 7 24.800 25.050 27.082 1.00 0.00 O ATOM 0 H ASP B 7 24.596 23.440 23.485 1.00 0.00 H new ATOM 0 HA ASP B 7 26.310 21.701 25.138 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.666 23.420 26.738 1.00 0.00 H new ATOM 0 HB3 ASP B 7 27.153 24.062 25.181 1.00 0.00 H new ATOM 352 N SER B 8 23.165 22.621 25.269 1.00 0.00 N ATOM 353 CA SER B 8 21.816 22.327 25.760 1.00 0.00 C ATOM 354 C SER B 8 20.803 22.489 24.608 1.00 0.00 C ATOM 355 O SER B 8 21.178 22.417 23.437 1.00 0.00 O ATOM 356 CB SER B 8 21.482 23.251 26.944 1.00 0.00 C ATOM 357 OG SER B 8 22.328 23.012 28.045 1.00 0.00 O ATOM 0 H SER B 8 23.154 23.267 24.480 1.00 0.00 H new ATOM 0 HA SER B 8 21.763 21.298 26.115 1.00 0.00 H new ATOM 0 HB2 SER B 8 21.576 24.291 26.632 1.00 0.00 H new ATOM 0 HB3 SER B 8 20.445 23.100 27.242 1.00 0.00 H new ATOM 0 HG SER B 8 21.824 22.558 28.752 1.00 0.00 H new ATOM 363 N GLY B 9 19.517 22.705 24.927 1.00 0.00 N ATOM 364 CA GLY B 9 18.463 22.962 23.949 1.00 0.00 C ATOM 365 C GLY B 9 17.065 22.521 24.394 1.00 0.00 C ATOM 366 O GLY B 9 16.085 22.971 23.808 1.00 0.00 O ATOM 0 H GLY B 9 19.181 22.705 25.890 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.441 24.029 23.729 1.00 0.00 H new ATOM 0 HA3 GLY B 9 18.714 22.450 23.020 1.00 0.00 H new ATOM 370 N PHE B 10 16.977 21.674 25.426 1.00 0.00 N ATOM 371 CA PHE B 10 15.767 20.994 25.893 1.00 0.00 C ATOM 372 C PHE B 10 14.610 21.935 26.264 1.00 0.00 C ATOM 373 O PHE B 10 13.471 21.647 25.900 1.00 0.00 O ATOM 374 CB PHE B 10 16.130 20.087 27.087 1.00 0.00 C ATOM 375 CG PHE B 10 17.276 20.575 27.961 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.050 21.488 29.010 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.590 20.146 27.684 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.130 21.978 29.764 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.667 20.634 28.441 1.00 0.00 C ATOM 380 CZ PHE B 10 19.440 21.552 29.480 1.00 0.00 C ATOM 0 H PHE B 10 17.794 21.433 25.987 1.00 0.00 H new ATOM 0 HA PHE B 10 15.395 20.405 25.054 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.245 19.969 27.712 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.384 19.098 26.705 1.00 0.00 H new ATOM 0 HD1 PHE B 10 16.045 21.812 29.235 1.00 0.00 H new ATOM 0 HD2 PHE B 10 18.769 19.440 26.887 1.00 0.00 H new ATOM 0 HE1 PHE B 10 17.954 22.683 30.563 1.00 0.00 H new ATOM 0 HE2 PHE B 10 20.672 20.303 28.224 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.270 21.930 30.059 1.00 0.00 H new ATOM 390 N GLU B 11 14.888 23.040 26.969 1.00 0.00 N ATOM 391 CA GLU B 11 13.868 23.951 27.490 1.00 0.00 C ATOM 392 C GLU B 11 14.422 25.376 27.574 1.00 0.00 C ATOM 393 O GLU B 11 13.761 26.299 27.108 1.00 0.00 O ATOM 394 CB GLU B 11 13.363 23.425 28.841 1.00 0.00 C ATOM 395 CG GLU B 11 12.264 24.315 29.433 1.00 0.00 C ATOM 396 CD GLU B 11 11.700 23.717 30.719 1.00 0.00 C ATOM 397 OE1 GLU B 11 12.449 23.712 31.723 1.00 0.00 O ATOM 398 OE2 GLU B 11 10.533 23.276 30.684 1.00 0.00 O ATOM 0 H GLU B 11 15.840 23.327 27.195 1.00 0.00 H new ATOM 0 HA GLU B 11 13.015 23.991 26.813 1.00 0.00 H new ATOM 0 HB2 GLU B 11 12.980 22.412 28.715 1.00 0.00 H new ATOM 0 HB3 GLU B 11 14.197 23.365 29.541 1.00 0.00 H new ATOM 0 HG2 GLU B 11 12.667 25.307 29.637 1.00 0.00 H new ATOM 0 HG3 GLU B 11 11.462 24.440 28.705 1.00 0.00 H new ATOM 405 N VAL B 12 15.667 25.553 28.037 1.00 0.00 N ATOM 406 CA VAL B 12 16.510 26.607 27.488 1.00 0.00 C ATOM 407 C VAL B 12 16.814 26.185 26.048 1.00 0.00 C ATOM 408 O VAL B 12 17.200 25.043 25.817 1.00 0.00 O ATOM 409 CB VAL B 12 17.774 26.842 28.346 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.742 25.645 28.390 1.00 0.00 C ATOM 411 CG2 VAL B 12 18.517 28.093 27.849 1.00 0.00 C ATOM 0 H VAL B 12 16.098 24.992 28.772 1.00 0.00 H new ATOM 0 HA VAL B 12 16.010 27.575 27.498 1.00 0.00 H new ATOM 0 HB VAL B 12 17.421 26.981 29.368 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.601 25.894 29.013 1.00 0.00 H new ATOM 0 HG12 VAL B 12 18.230 24.778 28.808 1.00 0.00 H new ATOM 0 HG13 VAL B 12 19.081 25.414 27.380 1.00 0.00 H new ATOM 0 HG21 VAL B 12 19.407 28.253 28.458 1.00 0.00 H new ATOM 0 HG22 VAL B 12 18.809 27.953 26.808 1.00 0.00 H new ATOM 0 HG23 VAL B 12 17.862 28.961 27.928 1.00 0.00 H new ATOM 421 N ARG B 13 16.610 27.091 25.087 1.00 0.00 N ATOM 422 CA ARG B 13 16.847 26.840 23.663 1.00 0.00 C ATOM 423 C ARG B 13 18.362 26.706 23.404 1.00 0.00 C ATOM 424 O ARG B 13 19.156 26.897 24.327 1.00 0.00 O ATOM 425 CB ARG B 13 16.218 27.989 22.856 1.00 0.00 C ATOM 426 CG ARG B 13 14.679 27.979 22.750 1.00 0.00 C ATOM 427 CD ARG B 13 13.891 28.011 24.070 1.00 0.00 C ATOM 428 NE ARG B 13 12.467 28.305 23.832 1.00 0.00 N ATOM 429 CZ ARG B 13 11.411 27.780 24.479 1.00 0.00 C ATOM 430 NH1 ARG B 13 11.529 26.832 25.411 1.00 0.00 N ATOM 431 NH2 ARG B 13 10.186 28.218 24.191 1.00 0.00 N ATOM 0 H ARG B 13 16.271 28.033 25.280 1.00 0.00 H new ATOM 0 HA ARG B 13 16.384 25.905 23.349 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.525 28.933 23.306 1.00 0.00 H new ATOM 0 HB3 ARG B 13 16.632 27.967 21.848 1.00 0.00 H new ATOM 0 HG2 ARG B 13 14.374 28.838 22.152 1.00 0.00 H new ATOM 0 HG3 ARG B 13 14.383 27.086 22.199 1.00 0.00 H new ATOM 0 HD2 ARG B 13 13.987 27.051 24.578 1.00 0.00 H new ATOM 0 HD3 ARG B 13 14.315 28.766 24.732 1.00 0.00 H new ATOM 0 HE ARG B 13 12.259 28.980 23.096 1.00 0.00 H new ATOM 0 HH11 ARG B 13 12.451 26.474 25.661 1.00 0.00 H new ATOM 0 HH12 ARG B 13 10.697 26.465 25.874 1.00 0.00 H new ATOM 0 HH21 ARG B 13 10.057 28.944 23.486 1.00 0.00 H new ATOM 0 HH22 ARG B 13 9.378 27.827 24.675 1.00 0.00 H new ATOM 445 N HIS B 14 18.787 26.395 22.165 1.00 0.00 N ATOM 446 CA HIS B 14 20.212 26.412 21.834 1.00 0.00 C ATOM 447 C HIS B 14 20.761 27.811 22.079 1.00 0.00 C ATOM 448 O HIS B 14 20.293 28.792 21.502 1.00 0.00 O ATOM 449 CB HIS B 14 20.560 26.038 20.383 1.00 0.00 C ATOM 450 CG HIS B 14 20.914 24.596 20.133 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.007 24.169 19.418 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.328 23.482 20.668 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.097 22.838 19.551 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.095 22.365 20.308 1.00 0.00 N ATOM 0 H HIS B 14 18.172 26.134 21.394 1.00 0.00 H new ATOM 0 HA HIS B 14 20.657 25.649 22.473 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.711 26.297 19.750 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.398 26.657 20.062 1.00 0.00 H new ATOM 0 HD1 HIS B 14 22.639 24.761 18.880 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.428 23.466 21.265 1.00 0.00 H new ATOM 0 HE1 HIS B 14 22.871 22.229 19.109 1.00 0.00 H new ATOM 0 HE2 HIS B 14 20.926 21.393 20.568 1.00 0.00 H new ATOM 462 N GLN B 15 21.809 27.846 22.895 1.00 0.00 N ATOM 463 CA GLN B 15 22.614 29.015 23.169 1.00 0.00 C ATOM 464 C GLN B 15 23.635 29.262 22.041 1.00 0.00 C ATOM 465 O GLN B 15 24.376 30.240 22.110 1.00 0.00 O ATOM 466 CB GLN B 15 23.316 28.810 24.526 1.00 0.00 C ATOM 467 CG GLN B 15 22.361 28.602 25.721 1.00 0.00 C ATOM 468 CD GLN B 15 22.051 27.135 26.063 1.00 0.00 C ATOM 469 OE1 GLN B 15 22.061 26.246 25.216 1.00 0.00 O ATOM 470 NE2 GLN B 15 21.759 26.868 27.334 1.00 0.00 N ATOM 0 H GLN B 15 22.129 27.021 23.402 1.00 0.00 H new ATOM 0 HA GLN B 15 21.979 29.900 23.215 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.976 27.946 24.451 1.00 0.00 H new ATOM 0 HB3 GLN B 15 23.946 29.676 24.728 1.00 0.00 H new ATOM 0 HG2 GLN B 15 22.795 29.079 26.600 1.00 0.00 H new ATOM 0 HG3 GLN B 15 21.423 29.115 25.510 1.00 0.00 H new ATOM 0 HE21 GLN B 15 21.755 27.618 28.025 1.00 0.00 H new ATOM 0 HE22 GLN B 15 21.539 25.913 27.617 1.00 0.00 H new ATOM 479 N LYS B 16 23.695 28.378 21.028 1.00 0.00 N ATOM 480 CA LYS B 16 24.852 28.196 20.155 1.00 0.00 C ATOM 481 C LYS B 16 24.456 27.480 18.850 1.00 0.00 C ATOM 482 O LYS B 16 23.409 26.848 18.751 1.00 0.00 O ATOM 483 CB LYS B 16 25.900 27.405 20.962 1.00 0.00 C ATOM 484 CG LYS B 16 27.295 27.340 20.325 1.00 0.00 C ATOM 485 CD LYS B 16 28.315 26.681 21.265 1.00 0.00 C ATOM 486 CE LYS B 16 27.988 25.209 21.537 1.00 0.00 C ATOM 487 NZ LYS B 16 28.791 24.669 22.643 1.00 0.00 N ATOM 0 H LYS B 16 22.918 27.760 20.795 1.00 0.00 H new ATOM 0 HA LYS B 16 25.267 29.156 19.847 1.00 0.00 H new ATOM 0 HB2 LYS B 16 25.989 27.854 21.951 1.00 0.00 H new ATOM 0 HB3 LYS B 16 25.535 26.388 21.105 1.00 0.00 H new ATOM 0 HG2 LYS B 16 27.244 26.779 19.392 1.00 0.00 H new ATOM 0 HG3 LYS B 16 27.628 28.347 20.074 1.00 0.00 H new ATOM 0 HD2 LYS B 16 29.310 26.755 20.827 1.00 0.00 H new ATOM 0 HD3 LYS B 16 28.341 27.226 22.209 1.00 0.00 H new ATOM 0 HE2 LYS B 16 26.929 25.109 21.774 1.00 0.00 H new ATOM 0 HE3 LYS B 16 28.170 24.623 20.636 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 28.483 23.698 22.854 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 29.795 24.663 22.372 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 28.664 25.263 23.487 1.00 0.00 H new