USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 188 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 13 CYS SG : rot 151:sc= 0.969 USER MOD Set 1.2: A 16 CYS SG : rot -51:sc= -3.3! USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.04! C(o=-4.4!,f=-9.8!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0 K(o=-4.4,f=-5.4) USER MOD Single : A 9 LYS NZ :NH3+ -108:sc= -0.642 (180deg=-0.906) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 153:sc= -0.165 (180deg=-0.684) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.139 F(o=-1.3,f=-0.14) USER MOD Single : A 31 GLN : amide:sc= -2.38 K(o=-2.4,f=-6.2!) USER MOD Single : A 32 THR OG1 : rot -72:sc= 0.905 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 6.131 -10.520 -4.848 1.00 0.00 N ATOM 82 CA LYS A 9 5.362 -9.432 -4.255 1.00 0.00 C ATOM 83 C LYS A 9 5.441 -9.478 -2.732 1.00 0.00 C ATOM 84 O LYS A 9 4.427 -9.501 -2.034 1.00 0.00 O ATOM 85 CB LYS A 9 3.900 -9.510 -4.702 1.00 0.00 C ATOM 86 CG LYS A 9 3.712 -9.330 -6.199 1.00 0.00 C ATOM 87 CD LYS A 9 2.497 -10.090 -6.703 1.00 0.00 C ATOM 88 CE LYS A 9 1.232 -9.254 -6.595 1.00 0.00 C ATOM 89 NZ LYS A 9 0.653 -9.298 -5.223 1.00 0.00 N ATOM 0 HA LYS A 9 5.790 -8.490 -4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.489 -10.475 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.327 -8.745 -4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.600 -8.270 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.603 -9.677 -6.723 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.654 -10.381 -7.741 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.377 -11.009 -6.129 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.456 -8.221 -6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.495 -9.616 -7.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.217 -9.867 -5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.340 -9.726 -4.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.431 -8.332 -4.909 1.00 0.00 H new ATOM 103 N PRO A 10 6.674 -9.489 -2.203 1.00 0.00 N ATOM 104 CA PRO A 10 6.914 -9.530 -0.758 1.00 0.00 C ATOM 105 C PRO A 10 6.524 -8.227 -0.068 1.00 0.00 C ATOM 106 O PRO A 10 6.672 -8.087 1.146 1.00 0.00 O ATOM 107 CB PRO A 10 8.425 -9.758 -0.656 1.00 0.00 C ATOM 108 CG PRO A 10 8.977 -9.213 -1.928 1.00 0.00 C ATOM 109 CD PRO A 10 7.927 -9.463 -2.975 1.00 0.00 C ATOM 0 HA PRO A 10 6.319 -10.300 -0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.845 -9.246 0.210 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.659 -10.817 -0.544 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.191 -8.148 -1.836 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.914 -9.705 -2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.917 -8.677 -3.730 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.097 -10.405 -3.497 1.00 0.00 H new ATOM 117 N PHE A 11 6.026 -7.275 -0.850 1.00 0.00 N ATOM 118 CA PHE A 11 5.615 -5.983 -0.315 1.00 0.00 C ATOM 119 C PHE A 11 4.094 -5.867 -0.280 1.00 0.00 C ATOM 120 O PHE A 11 3.437 -5.856 -1.320 1.00 0.00 O ATOM 121 CB PHE A 11 6.205 -4.848 -1.155 1.00 0.00 C ATOM 122 CG PHE A 11 7.689 -4.690 -0.991 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.563 -5.599 -1.564 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.210 -3.632 -0.264 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.930 -5.456 -1.416 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.576 -3.484 -0.112 1.00 0.00 C ATOM 127 CZ PHE A 11 10.437 -4.397 -0.688 1.00 0.00 C ATOM 0 H PHE A 11 5.897 -7.374 -1.857 1.00 0.00 H new ATOM 0 HA PHE A 11 5.991 -5.904 0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.981 -5.030 -2.206 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.716 -3.913 -0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.172 -6.429 -2.133 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.542 -2.915 0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.601 -6.171 -1.869 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.970 -2.655 0.457 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.504 -4.283 -0.570 1.00 0.00 H new ATOM 137 N GLY A 12 3.540 -5.782 0.927 1.00 0.00 N ATOM 138 CA GLY A 12 2.101 -5.670 1.076 1.00 0.00 C ATOM 139 C GLY A 12 1.692 -4.411 1.815 1.00 0.00 C ATOM 140 O GLY A 12 2.254 -4.085 2.860 1.00 0.00 O ATOM 0 H GLY A 12 4.062 -5.789 1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.635 -5.677 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.725 -6.541 1.613 1.00 0.00 H new ATOM 144 N CYS A 13 0.710 -3.700 1.270 1.00 0.00 N ATOM 145 CA CYS A 13 0.227 -2.468 1.882 1.00 0.00 C ATOM 146 C CYS A 13 -0.043 -2.670 3.370 1.00 0.00 C ATOM 147 O CYS A 13 -0.250 -3.794 3.827 1.00 0.00 O ATOM 148 CB CYS A 13 -1.047 -1.992 1.181 1.00 0.00 C ATOM 149 SG CYS A 13 -1.674 -0.392 1.785 1.00 0.00 S ATOM 0 H CYS A 13 0.233 -3.956 0.405 1.00 0.00 H new ATOM 0 HA CYS A 13 1.001 -1.708 1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.853 -1.914 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.823 -2.746 1.310 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.305 0.217 0.825 1.00 0.00 H new ATOM 154 N SER A 14 -0.039 -1.573 4.120 1.00 0.00 N ATOM 155 CA SER A 14 -0.280 -1.629 5.558 1.00 0.00 C ATOM 156 C SER A 14 -1.754 -1.391 5.871 1.00 0.00 C ATOM 157 O SER A 14 -2.326 -2.041 6.747 1.00 0.00 O ATOM 158 CB SER A 14 0.581 -0.592 6.281 1.00 0.00 C ATOM 159 OG SER A 14 0.415 -0.682 7.686 1.00 0.00 O ATOM 0 H SER A 14 0.128 -0.635 3.757 1.00 0.00 H new ATOM 0 HA SER A 14 -0.008 -2.624 5.909 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.630 -0.743 6.025 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.311 0.409 5.943 1.00 0.00 H new ATOM 0 HG SER A 14 0.977 -0.010 8.125 1.00 0.00 H new ATOM 165 N CYS A 15 -2.362 -0.456 5.150 1.00 0.00 N ATOM 166 CA CYS A 15 -3.770 -0.131 5.350 1.00 0.00 C ATOM 167 C CYS A 15 -4.666 -1.246 4.821 1.00 0.00 C ATOM 168 O CYS A 15 -5.640 -1.634 5.468 1.00 0.00 O ATOM 169 CB CYS A 15 -4.114 1.188 4.657 1.00 0.00 C ATOM 170 SG CYS A 15 -5.596 1.998 5.304 1.00 0.00 S ATOM 0 H CYS A 15 -1.902 0.091 4.422 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.944 -0.027 6.421 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.269 1.869 4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.251 1.001 3.592 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.803 3.106 4.656 1.00 0.00 H new ATOM 176 N CYS A 16 -4.333 -1.757 3.641 1.00 0.00 N ATOM 177 CA CYS A 16 -5.108 -2.825 3.023 1.00 0.00 C ATOM 178 C CYS A 16 -4.268 -4.091 2.876 1.00 0.00 C ATOM 179 O CYS A 16 -3.129 -4.148 3.337 1.00 0.00 O ATOM 180 CB CYS A 16 -5.626 -2.382 1.653 1.00 0.00 C ATOM 181 SG CYS A 16 -4.314 -2.059 0.431 1.00 0.00 S ATOM 0 H CYS A 16 -3.530 -1.448 3.093 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.957 -3.045 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.291 -3.152 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.223 -1.478 1.777 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.427 -1.261 0.947 1.00 0.00 H new ATOM 186 N GLU A 17 -4.841 -5.103 2.231 1.00 0.00 N ATOM 187 CA GLU A 17 -4.145 -6.368 2.024 1.00 0.00 C ATOM 188 C GLU A 17 -3.564 -6.445 0.616 1.00 0.00 C ATOM 189 O GLU A 17 -3.420 -7.529 0.049 1.00 0.00 O ATOM 190 CB GLU A 17 -5.096 -7.543 2.261 1.00 0.00 C ATOM 191 CG GLU A 17 -5.156 -7.996 3.710 1.00 0.00 C ATOM 192 CD GLU A 17 -3.865 -8.642 4.172 1.00 0.00 C ATOM 193 OE1 GLU A 17 -3.586 -9.783 3.748 1.00 0.00 O ATOM 194 OE2 GLU A 17 -3.132 -8.006 4.960 1.00 0.00 O ATOM 0 H GLU A 17 -5.784 -5.072 1.843 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.325 -6.424 2.740 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.097 -7.260 1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.784 -8.382 1.639 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.377 -7.139 4.346 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.976 -8.704 3.832 1.00 0.00 H new ATOM 201 N LYS A 18 -3.231 -5.287 0.055 1.00 0.00 N ATOM 202 CA LYS A 18 -2.665 -5.221 -1.287 1.00 0.00 C ATOM 203 C LYS A 18 -1.192 -5.619 -1.276 1.00 0.00 C ATOM 204 O LYS A 18 -0.547 -5.617 -0.228 1.00 0.00 O ATOM 205 CB LYS A 18 -2.818 -3.810 -1.859 1.00 0.00 C ATOM 206 CG LYS A 18 -4.242 -3.469 -2.263 1.00 0.00 C ATOM 207 CD LYS A 18 -4.515 -3.844 -3.711 1.00 0.00 C ATOM 208 CE LYS A 18 -5.816 -3.233 -4.208 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.005 -3.865 -3.572 1.00 0.00 N ATOM 0 H LYS A 18 -3.344 -4.381 0.510 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.209 -5.923 -1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.477 -3.087 -1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.168 -3.707 -2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.942 -3.993 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.415 -2.402 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.690 -3.505 -4.338 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.562 -4.929 -3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.818 -2.163 -3.999 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.880 -3.346 -5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.871 -3.421 -3.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.018 -4.881 -3.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.957 -3.735 -2.541 1.00 0.00 H new ATOM 223 N ALA A 19 -0.667 -5.958 -2.449 1.00 0.00 N ATOM 224 CA ALA A 19 0.730 -6.355 -2.574 1.00 0.00 C ATOM 225 C ALA A 19 1.259 -6.067 -3.975 1.00 0.00 C ATOM 226 O ALA A 19 0.530 -6.184 -4.961 1.00 0.00 O ATOM 227 CB ALA A 19 0.892 -7.830 -2.239 1.00 0.00 C ATOM 0 H ALA A 19 -1.188 -5.966 -3.326 1.00 0.00 H new ATOM 0 HA ALA A 19 1.314 -5.767 -1.866 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.940 -8.112 -2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.562 -8.009 -1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.290 -8.427 -2.924 1.00 0.00 H new ATOM 233 N PHE A 20 2.531 -5.691 -4.057 1.00 0.00 N ATOM 234 CA PHE A 20 3.156 -5.385 -5.338 1.00 0.00 C ATOM 235 C PHE A 20 4.572 -5.951 -5.401 1.00 0.00 C ATOM 236 O PHE A 20 5.233 -6.114 -4.375 1.00 0.00 O ATOM 237 CB PHE A 20 3.189 -3.872 -5.566 1.00 0.00 C ATOM 238 CG PHE A 20 1.843 -3.218 -5.438 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.286 -2.986 -4.191 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.135 -2.834 -6.566 1.00 0.00 C ATOM 241 CE1 PHE A 20 0.048 -2.385 -4.071 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.104 -2.232 -6.452 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.648 -2.006 -5.203 1.00 0.00 C ATOM 0 H PHE A 20 3.149 -5.591 -3.252 1.00 0.00 H new ATOM 0 HA PHE A 20 2.562 -5.851 -6.124 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.874 -3.419 -4.849 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.589 -3.671 -6.560 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.826 -3.278 -3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.556 -3.007 -7.545 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.376 -2.211 -3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.646 -1.939 -7.339 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.615 -1.534 -5.111 1.00 0.00 H new ATOM 253 N SER A 21 5.031 -6.248 -6.612 1.00 0.00 N ATOM 254 CA SER A 21 6.367 -6.800 -6.809 1.00 0.00 C ATOM 255 C SER A 21 7.420 -5.929 -6.130 1.00 0.00 C ATOM 256 O SER A 21 8.288 -6.430 -5.415 1.00 0.00 O ATOM 257 CB SER A 21 6.676 -6.922 -8.303 1.00 0.00 C ATOM 258 OG SER A 21 7.887 -7.626 -8.517 1.00 0.00 O ATOM 0 H SER A 21 4.498 -6.116 -7.472 1.00 0.00 H new ATOM 0 HA SER A 21 6.394 -7.792 -6.357 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.858 -7.438 -8.806 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.746 -5.928 -8.745 1.00 0.00 H new ATOM 0 HG SER A 21 8.061 -7.692 -9.479 1.00 0.00 H new ATOM 264 N SER A 22 7.336 -4.623 -6.360 1.00 0.00 N ATOM 265 CA SER A 22 8.283 -3.681 -5.774 1.00 0.00 C ATOM 266 C SER A 22 7.557 -2.619 -4.955 1.00 0.00 C ATOM 267 O SER A 22 6.428 -2.240 -5.268 1.00 0.00 O ATOM 268 CB SER A 22 9.117 -3.015 -6.871 1.00 0.00 C ATOM 269 OG SER A 22 10.186 -2.269 -6.316 1.00 0.00 O ATOM 0 H SER A 22 6.622 -4.193 -6.948 1.00 0.00 H new ATOM 0 HA SER A 22 8.946 -4.236 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.511 -3.776 -7.545 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.482 -2.359 -7.467 1.00 0.00 H new ATOM 0 HG SER A 22 10.705 -1.855 -7.037 1.00 0.00 H new ATOM 275 N LYS A 23 8.214 -2.141 -3.903 1.00 0.00 N ATOM 276 CA LYS A 23 7.634 -1.120 -3.038 1.00 0.00 C ATOM 277 C LYS A 23 7.256 0.122 -3.839 1.00 0.00 C ATOM 278 O LYS A 23 6.271 0.794 -3.533 1.00 0.00 O ATOM 279 CB LYS A 23 8.617 -0.745 -1.927 1.00 0.00 C ATOM 280 CG LYS A 23 9.938 -0.201 -2.443 1.00 0.00 C ATOM 281 CD LYS A 23 10.509 0.855 -1.511 1.00 0.00 C ATOM 282 CE LYS A 23 11.326 0.228 -0.392 1.00 0.00 C ATOM 283 NZ LYS A 23 12.519 -0.495 -0.915 1.00 0.00 N ATOM 0 H LYS A 23 9.148 -2.444 -3.629 1.00 0.00 H new ATOM 0 HA LYS A 23 6.729 -1.530 -2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.154 0.000 -1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.811 -1.624 -1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.652 -1.018 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.793 0.228 -3.435 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.136 1.543 -2.079 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.696 1.443 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.647 1.004 0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.700 -0.464 0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.263 -0.509 -0.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.254 -1.471 -1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.874 -0.011 -1.764 1.00 0.00 H new ATOM 297 N SER A 24 8.045 0.421 -4.866 1.00 0.00 N ATOM 298 CA SER A 24 7.795 1.584 -5.709 1.00 0.00 C ATOM 299 C SER A 24 6.340 1.620 -6.166 1.00 0.00 C ATOM 300 O SER A 24 5.678 2.656 -6.087 1.00 0.00 O ATOM 301 CB SER A 24 8.723 1.568 -6.925 1.00 0.00 C ATOM 302 OG SER A 24 8.975 2.882 -7.392 1.00 0.00 O ATOM 0 H SER A 24 8.863 -0.126 -5.134 1.00 0.00 H new ATOM 0 HA SER A 24 7.995 2.479 -5.120 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.664 1.086 -6.662 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.273 0.976 -7.722 1.00 0.00 H new ATOM 0 HG SER A 24 9.572 2.844 -8.168 1.00 0.00 H new ATOM 308 N TYR A 25 5.848 0.483 -6.644 1.00 0.00 N ATOM 309 CA TYR A 25 4.472 0.384 -7.117 1.00 0.00 C ATOM 310 C TYR A 25 3.488 0.492 -5.956 1.00 0.00 C ATOM 311 O TYR A 25 2.432 1.114 -6.077 1.00 0.00 O ATOM 312 CB TYR A 25 4.259 -0.937 -7.858 1.00 0.00 C ATOM 313 CG TYR A 25 4.577 -0.861 -9.335 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.969 0.089 -10.147 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.483 -1.738 -9.917 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.256 0.162 -11.497 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.776 -1.671 -11.265 1.00 0.00 C ATOM 318 CZ TYR A 25 5.160 -0.719 -12.051 1.00 0.00 C ATOM 319 OH TYR A 25 5.449 -0.650 -13.395 1.00 0.00 O ATOM 0 H TYR A 25 6.381 -0.384 -6.714 1.00 0.00 H new ATOM 0 HA TYR A 25 4.290 1.211 -7.803 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.882 -1.705 -7.400 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.223 -1.251 -7.734 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.261 0.781 -9.716 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.967 -2.485 -9.305 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.774 0.906 -12.115 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.484 -2.360 -11.702 1.00 0.00 H new ATOM 0 HH TYR A 25 6.106 -1.340 -13.624 1.00 0.00 H new ATOM 329 N LEU A 26 3.843 -0.116 -4.829 1.00 0.00 N ATOM 330 CA LEU A 26 2.993 -0.088 -3.644 1.00 0.00 C ATOM 331 C LEU A 26 2.829 1.336 -3.125 1.00 0.00 C ATOM 332 O LEU A 26 1.740 1.735 -2.708 1.00 0.00 O ATOM 333 CB LEU A 26 3.583 -0.978 -2.548 1.00 0.00 C ATOM 334 CG LEU A 26 2.902 -0.901 -1.182 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.457 -1.365 -1.279 1.00 0.00 C ATOM 336 CD2 LEU A 26 3.663 -1.731 -0.159 1.00 0.00 C ATOM 0 H LEU A 26 4.714 -0.634 -4.711 1.00 0.00 H new ATOM 0 HA LEU A 26 2.010 -0.468 -3.923 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.550 -2.012 -2.891 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.634 -0.718 -2.423 1.00 0.00 H new ATOM 0 HG LEU A 26 2.907 0.138 -0.853 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.988 -1.303 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.917 -0.728 -1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.429 -2.396 -1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.164 -1.664 0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.690 -2.772 -0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.681 -1.353 -0.068 1.00 0.00 H new ATOM 348 N LEU A 27 3.915 2.100 -3.155 1.00 0.00 N ATOM 349 CA LEU A 27 3.892 3.483 -2.689 1.00 0.00 C ATOM 350 C LEU A 27 2.799 4.277 -3.398 1.00 0.00 C ATOM 351 O LEU A 27 1.908 4.835 -2.758 1.00 0.00 O ATOM 352 CB LEU A 27 5.252 4.143 -2.923 1.00 0.00 C ATOM 353 CG LEU A 27 6.415 3.593 -2.097 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.740 4.123 -2.623 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.242 3.949 -0.628 1.00 0.00 C ATOM 0 H LEU A 27 4.823 1.786 -3.497 1.00 0.00 H new ATOM 0 HA LEU A 27 3.677 3.478 -1.620 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.504 4.045 -3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.157 5.209 -2.715 1.00 0.00 H new ATOM 0 HG LEU A 27 6.419 2.507 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.557 3.721 -2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.868 3.817 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.747 5.211 -2.562 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.079 3.549 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.212 5.033 -0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.311 3.520 -0.257 1.00 0.00 H new ATOM 367 N VAL A 28 2.874 4.323 -4.724 1.00 0.00 N ATOM 368 CA VAL A 28 1.890 5.046 -5.521 1.00 0.00 C ATOM 369 C VAL A 28 0.473 4.585 -5.195 1.00 0.00 C ATOM 370 O VAL A 28 -0.458 5.390 -5.150 1.00 0.00 O ATOM 371 CB VAL A 28 2.144 4.862 -7.029 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.081 5.587 -7.842 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.536 5.353 -7.398 1.00 0.00 C ATOM 0 H VAL A 28 3.606 3.868 -5.269 1.00 0.00 H new ATOM 0 HA VAL A 28 1.993 6.102 -5.269 1.00 0.00 H new ATOM 0 HB VAL A 28 2.084 3.799 -7.263 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.277 5.446 -8.905 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.098 5.184 -7.597 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.106 6.651 -7.607 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.699 5.216 -8.467 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.626 6.411 -7.150 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.282 4.785 -6.842 1.00 0.00 H new ATOM 383 N HIS A 29 0.318 3.285 -4.968 1.00 0.00 N ATOM 384 CA HIS A 29 -0.986 2.716 -4.644 1.00 0.00 C ATOM 385 C HIS A 29 -1.569 3.369 -3.395 1.00 0.00 C ATOM 386 O HIS A 29 -2.720 3.803 -3.390 1.00 0.00 O ATOM 387 CB HIS A 29 -0.870 1.206 -4.438 1.00 0.00 C ATOM 388 CG HIS A 29 -1.928 0.641 -3.541 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.136 0.167 -4.007 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.953 0.474 -2.198 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.859 -0.266 -2.990 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.164 -0.091 -1.880 1.00 0.00 N ATOM 0 H HIS A 29 1.078 2.606 -5.002 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.657 2.910 -5.480 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.924 0.710 -5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.110 0.979 -4.018 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.167 0.736 -1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.850 -0.691 -3.055 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.476 -0.336 -0.940 1.00 0.00 H new ATOM 400 N GLN A 30 -0.766 3.434 -2.338 1.00 0.00 N ATOM 401 CA GLN A 30 -1.203 4.032 -1.082 1.00 0.00 C ATOM 402 C GLN A 30 -1.969 5.327 -1.334 1.00 0.00 C ATOM 403 O GLN A 30 -2.926 5.640 -0.626 1.00 0.00 O ATOM 404 CB GLN A 30 -0.001 4.305 -0.176 1.00 0.00 C ATOM 405 CG GLN A 30 0.332 3.152 0.757 1.00 0.00 C ATOM 406 CD GLN A 30 1.811 3.067 1.076 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.540 2.271 0.302 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 2.295 3.711 2.008 1.00 0.00 N flip ATOM 0 H GLN A 30 0.191 3.080 -2.326 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.870 3.327 -0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.869 4.523 -0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.200 5.197 0.418 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.230 3.266 1.684 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.008 2.216 0.302 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.698 4.311 2.578 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.293 3.644 2.210 1.00 0.00 H new ATOM 417 N GLN A 31 -1.541 6.075 -2.346 1.00 0.00 N ATOM 418 CA GLN A 31 -2.187 7.336 -2.689 1.00 0.00 C ATOM 419 C GLN A 31 -3.702 7.227 -2.554 1.00 0.00 C ATOM 420 O GLN A 31 -4.359 8.137 -2.048 1.00 0.00 O ATOM 421 CB GLN A 31 -1.818 7.750 -4.115 1.00 0.00 C ATOM 422 CG GLN A 31 -0.367 8.175 -4.269 1.00 0.00 C ATOM 423 CD GLN A 31 0.106 8.126 -5.709 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.609 7.655 -6.593 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.317 8.615 -5.952 1.00 0.00 N ATOM 0 H GLN A 31 -0.750 5.830 -2.942 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.833 8.097 -1.994 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.017 6.917 -4.789 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.463 8.572 -4.424 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.246 9.188 -3.885 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.264 7.527 -3.661 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.876 8.996 -5.188 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.688 8.609 -6.902 1.00 0.00 H new ATOM 434 N THR A 32 -4.252 6.106 -3.012 1.00 0.00 N ATOM 435 CA THR A 32 -5.690 5.878 -2.944 1.00 0.00 C ATOM 436 C THR A 32 -6.249 6.294 -1.588 1.00 0.00 C ATOM 437 O THR A 32 -7.301 6.930 -1.508 1.00 0.00 O ATOM 438 CB THR A 32 -6.037 4.399 -3.197 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.315 3.563 -2.285 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.704 4.003 -4.628 1.00 0.00 C ATOM 0 H THR A 32 -3.723 5.343 -3.434 1.00 0.00 H new ATOM 0 HA THR A 32 -6.144 6.489 -3.724 1.00 0.00 H new ATOM 0 HB THR A 32 -7.108 4.267 -3.040 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.369 3.540 -2.541 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.957 2.954 -4.784 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.277 4.621 -5.319 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.639 4.149 -4.808 1.00 0.00 H new ATOM 448 N HIS A 33 -5.540 5.932 -0.524 1.00 0.00 N ATOM 449 CA HIS A 33 -5.965 6.270 0.830 1.00 0.00 C ATOM 450 C HIS A 33 -5.727 7.748 1.121 1.00 0.00 C ATOM 451 O HIS A 33 -6.544 8.403 1.769 1.00 0.00 O ATOM 452 CB HIS A 33 -5.220 5.410 1.851 1.00 0.00 C ATOM 453 CG HIS A 33 -5.289 3.942 1.562 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.470 3.229 1.569 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.316 3.053 1.256 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.219 1.964 1.281 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.919 1.831 1.086 1.00 0.00 N ATOM 0 H HIS A 33 -4.668 5.405 -0.573 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.034 6.070 0.909 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.175 5.718 1.879 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.634 5.597 2.842 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.261 3.265 1.163 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.952 1.173 1.216 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.441 0.962 0.848 1.00 0.00 H new