USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl -134:sc=-0.00783 (180deg=-0.683) USER MOD Set 2.1: A 15 CYS SG : rot -168:sc= -0.859 USER MOD Set 2.2: A 17 THR OG1 : rot 96:sc= 0.0126 USER MOD Set 2.3: A 18 CYS SG : rot -179:sc= -1.07 USER MOD Set 2.4: A 31 HIS : no HD1:sc= -2.89 K(o=-7.1,f=-14!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -2.28! C(o=-7.1!,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= -1.84! (180deg=-2.87!) USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= -0.072 (180deg=-0.404) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 26 SER OG : rot -16:sc= 0.325 USER MOD Single : A 29 ASN : amide:sc= -0.654 K(o=-0.65,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.965 -7.223 -1.691 1.00 0.00 N ATOM 106 CA LYS A 11 -8.479 -6.032 -2.357 1.00 0.00 C ATOM 107 C LYS A 11 -7.790 -5.819 -3.701 1.00 0.00 C ATOM 108 O LYS A 11 -6.654 -6.241 -3.916 1.00 0.00 O ATOM 109 CB LYS A 11 -8.281 -4.801 -1.469 1.00 0.00 C ATOM 110 CG LYS A 11 -8.918 -4.931 -0.097 1.00 0.00 C ATOM 111 CD LYS A 11 -10.346 -5.443 -0.192 1.00 0.00 C ATOM 112 CE LYS A 11 -11.180 -4.595 -1.140 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.632 -4.665 -0.815 1.00 0.00 N ATOM 0 HA LYS A 11 -9.545 -6.177 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.213 -4.619 -1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.698 -3.929 -1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.327 -5.611 0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.910 -3.962 0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.341 -6.477 -0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.802 -5.439 0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.846 -3.559 -1.089 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.020 -4.932 -2.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.101 -3.791 -1.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.058 -5.480 -1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.753 -4.772 0.212 1.00 0.00 H new ATOM 127 N PRO A 12 -8.491 -5.149 -4.627 1.00 0.00 N ATOM 128 CA PRO A 12 -7.965 -4.863 -5.965 1.00 0.00 C ATOM 129 C PRO A 12 -6.836 -3.839 -5.937 1.00 0.00 C ATOM 130 O PRO A 12 -5.928 -3.879 -6.768 1.00 0.00 O ATOM 131 CB PRO A 12 -9.178 -4.301 -6.710 1.00 0.00 C ATOM 132 CG PRO A 12 -10.052 -3.739 -5.643 1.00 0.00 C ATOM 133 CD PRO A 12 -9.852 -4.617 -4.438 1.00 0.00 C ATOM 0 HA PRO A 12 -7.534 -5.749 -6.431 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.882 -3.533 -7.425 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.692 -5.080 -7.273 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.783 -2.706 -5.422 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.096 -3.737 -5.955 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.937 -4.052 -3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.593 -5.415 -4.394 1.00 0.00 H new ATOM 141 N PHE A 13 -6.897 -2.923 -4.977 1.00 0.00 N ATOM 142 CA PHE A 13 -5.879 -1.888 -4.842 1.00 0.00 C ATOM 143 C PHE A 13 -4.660 -2.418 -4.092 1.00 0.00 C ATOM 144 O PHE A 13 -4.788 -3.020 -3.025 1.00 0.00 O ATOM 145 CB PHE A 13 -6.451 -0.672 -4.111 1.00 0.00 C ATOM 146 CG PHE A 13 -7.830 -0.291 -4.570 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.949 -0.893 -4.017 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.007 0.668 -5.553 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.219 -0.545 -4.438 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.275 1.020 -5.978 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.382 0.413 -5.418 1.00 0.00 C ATOM 0 H PHE A 13 -7.641 -2.876 -4.281 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.567 -1.589 -5.843 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.477 -0.880 -3.041 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.782 0.176 -4.254 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.828 -1.642 -3.249 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.145 1.147 -5.993 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.083 -1.023 -4.000 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.399 1.768 -6.747 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.374 0.688 -5.746 1.00 0.00 H new ATOM 161 N ARG A 14 -3.479 -2.192 -4.658 1.00 0.00 N ATOM 162 CA ARG A 14 -2.238 -2.648 -4.046 1.00 0.00 C ATOM 163 C ARG A 14 -1.098 -1.677 -4.339 1.00 0.00 C ATOM 164 O ARG A 14 -0.956 -1.190 -5.461 1.00 0.00 O ATOM 165 CB ARG A 14 -1.876 -4.044 -4.554 1.00 0.00 C ATOM 166 CG ARG A 14 -0.758 -4.708 -3.768 1.00 0.00 C ATOM 167 CD ARG A 14 -0.366 -6.046 -4.376 1.00 0.00 C ATOM 168 NE ARG A 14 0.855 -6.582 -3.782 1.00 0.00 N ATOM 169 CZ ARG A 14 0.924 -7.051 -2.541 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.154 -7.050 -1.768 1.00 0.00 N ATOM 171 NH2 ARG A 14 2.072 -7.522 -2.071 1.00 0.00 N ATOM 0 H ARG A 14 -3.356 -1.695 -5.540 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.389 -2.690 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.762 -4.677 -4.514 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.581 -3.975 -5.601 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.111 -4.050 -3.743 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.076 -4.856 -2.736 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.179 -6.759 -4.238 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.225 -5.928 -5.450 1.00 0.00 H new ATOM 0 HE ARG A 14 1.701 -6.597 -4.351 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.038 -6.689 -2.126 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.099 -7.411 -0.815 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.903 -7.524 -2.663 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.124 -7.882 -1.118 1.00 0.00 H new ATOM 185 N CYS A 15 -0.288 -1.399 -3.323 1.00 0.00 N ATOM 186 CA CYS A 15 0.839 -0.486 -3.470 1.00 0.00 C ATOM 187 C CYS A 15 2.088 -1.233 -3.930 1.00 0.00 C ATOM 188 O CYS A 15 2.592 -2.111 -3.230 1.00 0.00 O ATOM 189 CB CYS A 15 1.119 0.230 -2.148 1.00 0.00 C ATOM 190 SG CYS A 15 2.483 1.434 -2.228 1.00 0.00 S ATOM 0 H CYS A 15 -0.391 -1.793 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 15 0.578 0.253 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.213 0.744 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.350 -0.514 -1.386 1.00 0.00 H new ATOM 0 HG CYS A 15 2.811 1.799 -1.024 1.00 0.00 H new ATOM 195 N ASP A 16 2.581 -0.878 -5.111 1.00 0.00 N ATOM 196 CA ASP A 16 3.772 -1.513 -5.665 1.00 0.00 C ATOM 197 C ASP A 16 5.039 -0.881 -5.097 1.00 0.00 C ATOM 198 O ASP A 16 6.014 -0.663 -5.816 1.00 0.00 O ATOM 199 CB ASP A 16 3.772 -1.402 -7.191 1.00 0.00 C ATOM 200 CG ASP A 16 4.074 0.004 -7.669 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.750 0.963 -6.937 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.636 0.147 -8.775 1.00 0.00 O ATOM 0 H ASP A 16 2.175 -0.154 -5.704 1.00 0.00 H new ATOM 0 HA ASP A 16 3.756 -2.566 -5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.511 -2.089 -7.602 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.800 -1.712 -7.575 1.00 0.00 H new ATOM 207 N THR A 17 5.017 -0.588 -3.800 1.00 0.00 N ATOM 208 CA THR A 17 6.163 0.021 -3.135 1.00 0.00 C ATOM 209 C THR A 17 6.473 -0.684 -1.819 1.00 0.00 C ATOM 210 O THR A 17 7.591 -1.152 -1.602 1.00 0.00 O ATOM 211 CB THR A 17 5.923 1.517 -2.860 1.00 0.00 C ATOM 212 OG1 THR A 17 5.419 2.157 -4.038 1.00 0.00 O ATOM 213 CG2 THR A 17 7.208 2.199 -2.416 1.00 0.00 C ATOM 0 H THR A 17 4.219 -0.763 -3.190 1.00 0.00 H new ATOM 0 HA THR A 17 7.013 -0.084 -3.809 1.00 0.00 H new ATOM 0 HB THR A 17 5.190 1.603 -2.058 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.441 2.201 -3.993 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.013 3.255 -2.228 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.573 1.729 -1.503 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.960 2.103 -3.199 1.00 0.00 H new ATOM 221 N CYS A 18 5.476 -0.756 -0.943 1.00 0.00 N ATOM 222 CA CYS A 18 5.641 -1.403 0.352 1.00 0.00 C ATOM 223 C CYS A 18 4.795 -2.670 0.439 1.00 0.00 C ATOM 224 O CYS A 18 4.594 -3.222 1.521 1.00 0.00 O ATOM 225 CB CYS A 18 5.257 -0.442 1.479 1.00 0.00 C ATOM 226 SG CYS A 18 3.551 0.186 1.371 1.00 0.00 S ATOM 0 H CYS A 18 4.545 -0.374 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 18 6.690 -1.679 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.386 -0.950 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.945 0.403 1.472 1.00 0.00 H new ATOM 0 HG CYS A 18 3.327 1.005 2.355 1.00 0.00 H new ATOM 231 N ASP A 19 4.303 -3.126 -0.708 1.00 0.00 N ATOM 232 CA ASP A 19 3.480 -4.328 -0.762 1.00 0.00 C ATOM 233 C ASP A 19 2.253 -4.188 0.134 1.00 0.00 C ATOM 234 O ASP A 19 1.978 -5.051 0.968 1.00 0.00 O ATOM 235 CB ASP A 19 4.297 -5.551 -0.342 1.00 0.00 C ATOM 236 CG ASP A 19 5.128 -6.111 -1.480 1.00 0.00 C ATOM 237 OD1 ASP A 19 5.711 -5.309 -2.238 1.00 0.00 O ATOM 238 OD2 ASP A 19 5.194 -7.351 -1.612 1.00 0.00 O ATOM 0 H ASP A 19 4.460 -2.681 -1.612 1.00 0.00 H new ATOM 0 HA ASP A 19 3.143 -4.462 -1.790 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.954 -5.279 0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.624 -6.325 0.027 1.00 0.00 H new ATOM 243 N LYS A 20 1.519 -3.095 -0.044 1.00 0.00 N ATOM 244 CA LYS A 20 0.321 -2.841 0.748 1.00 0.00 C ATOM 245 C LYS A 20 -0.933 -2.948 -0.114 1.00 0.00 C ATOM 246 O LYS A 20 -0.851 -3.157 -1.324 1.00 0.00 O ATOM 247 CB LYS A 20 0.394 -1.454 1.390 1.00 0.00 C ATOM 248 CG LYS A 20 1.034 -1.455 2.768 1.00 0.00 C ATOM 249 CD LYS A 20 0.728 -0.175 3.526 1.00 0.00 C ATOM 250 CE LYS A 20 0.977 -0.337 5.018 1.00 0.00 C ATOM 251 NZ LYS A 20 0.020 -1.294 5.639 1.00 0.00 N ATOM 0 H LYS A 20 1.733 -2.371 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 20 0.267 -3.596 1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.959 -0.790 0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.613 -1.045 1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.672 -2.311 3.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.113 -1.571 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.346 0.635 3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.311 0.109 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.997 -0.686 5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.890 0.633 5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.040 -1.111 6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.919 -1.173 5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.351 -2.267 5.481 1.00 0.00 H new ATOM 265 N SER A 21 -2.094 -2.801 0.517 1.00 0.00 N ATOM 266 CA SER A 21 -3.366 -2.884 -0.192 1.00 0.00 C ATOM 267 C SER A 21 -4.433 -2.048 0.508 1.00 0.00 C ATOM 268 O SER A 21 -4.436 -1.924 1.733 1.00 0.00 O ATOM 269 CB SER A 21 -3.825 -4.339 -0.290 1.00 0.00 C ATOM 270 OG SER A 21 -3.579 -5.035 0.919 1.00 0.00 O ATOM 0 H SER A 21 -2.180 -2.624 1.518 1.00 0.00 H new ATOM 0 HA SER A 21 -3.220 -2.488 -1.197 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.889 -4.373 -0.522 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.304 -4.833 -1.110 1.00 0.00 H new ATOM 0 HG SER A 21 -3.883 -5.962 0.830 1.00 0.00 H new ATOM 276 N PHE A 22 -5.338 -1.476 -0.279 1.00 0.00 N ATOM 277 CA PHE A 22 -6.411 -0.650 0.264 1.00 0.00 C ATOM 278 C PHE A 22 -7.758 -1.052 -0.329 1.00 0.00 C ATOM 279 O PHE A 22 -7.822 -1.801 -1.303 1.00 0.00 O ATOM 280 CB PHE A 22 -6.137 0.829 -0.018 1.00 0.00 C ATOM 281 CG PHE A 22 -4.836 1.317 0.552 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.629 0.873 0.036 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.820 2.219 1.603 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.430 1.320 0.559 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.624 2.670 2.130 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.428 2.220 1.607 1.00 0.00 C ATOM 0 H PHE A 22 -5.350 -1.569 -1.295 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.447 -0.806 1.342 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.136 0.991 -1.096 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.951 1.426 0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.625 0.170 -0.784 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.753 2.574 2.016 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.496 0.966 0.149 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.625 3.373 2.950 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.492 2.571 2.017 1.00 0.00 H new ATOM 296 N ARG A 23 -8.834 -0.547 0.267 1.00 0.00 N ATOM 297 CA ARG A 23 -10.181 -0.854 -0.199 1.00 0.00 C ATOM 298 C ARG A 23 -10.745 0.298 -1.026 1.00 0.00 C ATOM 299 O ARG A 23 -11.499 0.083 -1.974 1.00 0.00 O ATOM 300 CB ARG A 23 -11.101 -1.143 0.988 1.00 0.00 C ATOM 301 CG ARG A 23 -12.187 -2.161 0.682 1.00 0.00 C ATOM 302 CD ARG A 23 -13.300 -2.117 1.718 1.00 0.00 C ATOM 303 NE ARG A 23 -13.940 -0.805 1.777 1.00 0.00 N ATOM 304 CZ ARG A 23 -14.925 -0.431 0.968 1.00 0.00 C ATOM 305 NH1 ARG A 23 -15.381 -1.265 0.043 1.00 0.00 N ATOM 306 NH2 ARG A 23 -15.457 0.779 1.083 1.00 0.00 N ATOM 0 H ARG A 23 -8.799 0.076 1.073 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.127 -1.740 -0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.501 -1.505 1.823 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.568 -0.212 1.310 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.601 -1.966 -0.307 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.753 -3.161 0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -14.047 -2.875 1.480 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.893 -2.367 2.698 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.613 -0.140 2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.975 -2.196 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.137 -0.975 -0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.110 1.423 1.793 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.213 1.065 0.461 1.00 0.00 H new ATOM 320 N GLN A 24 -10.375 1.521 -0.658 1.00 0.00 N ATOM 321 CA GLN A 24 -10.846 2.706 -1.364 1.00 0.00 C ATOM 322 C GLN A 24 -9.800 3.198 -2.360 1.00 0.00 C ATOM 323 O GLN A 24 -8.636 3.390 -2.008 1.00 0.00 O ATOM 324 CB GLN A 24 -11.183 3.818 -0.370 1.00 0.00 C ATOM 325 CG GLN A 24 -11.953 3.333 0.847 1.00 0.00 C ATOM 326 CD GLN A 24 -12.785 4.427 1.486 1.00 0.00 C ATOM 327 OE1 GLN A 24 -12.592 4.769 2.653 1.00 0.00 O ATOM 328 NE2 GLN A 24 -13.718 4.984 0.722 1.00 0.00 N ATOM 0 H GLN A 24 -9.751 1.716 0.125 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.747 2.435 -1.915 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.258 4.291 -0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.769 4.584 -0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.605 2.510 0.555 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.252 2.939 1.582 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.844 4.670 -0.240 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.309 5.726 1.098 1.00 0.00 H new ATOM 337 N ARG A 25 -10.222 3.399 -3.603 1.00 0.00 N ATOM 338 CA ARG A 25 -9.322 3.867 -4.650 1.00 0.00 C ATOM 339 C ARG A 25 -8.632 5.163 -4.234 1.00 0.00 C ATOM 340 O ARG A 25 -7.481 5.409 -4.596 1.00 0.00 O ATOM 341 CB ARG A 25 -10.090 4.081 -5.955 1.00 0.00 C ATOM 342 CG ARG A 25 -9.194 4.359 -7.151 1.00 0.00 C ATOM 343 CD ARG A 25 -10.008 4.669 -8.398 1.00 0.00 C ATOM 344 NE ARG A 25 -10.438 6.064 -8.438 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.439 6.502 -9.194 1.00 0.00 C ATOM 346 NH1 ARG A 25 -12.109 5.659 -9.967 1.00 0.00 N ATOM 347 NH2 ARG A 25 -11.771 7.787 -9.176 1.00 0.00 N ATOM 0 H ARG A 25 -11.182 3.245 -3.910 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.560 3.104 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.693 3.196 -6.161 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.781 4.915 -5.828 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.536 5.199 -6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.556 3.495 -7.337 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.413 4.448 -9.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.882 4.019 -8.431 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.943 6.738 -7.854 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.857 4.671 -9.983 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.877 5.998 -10.546 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.258 8.438 -8.582 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.539 8.123 -9.756 1.00 0.00 H new ATOM 361 N SER A 26 -9.343 5.988 -3.473 1.00 0.00 N ATOM 362 CA SER A 26 -8.802 7.261 -3.012 1.00 0.00 C ATOM 363 C SER A 26 -7.851 7.053 -1.837 1.00 0.00 C ATOM 364 O SER A 26 -7.110 7.959 -1.456 1.00 0.00 O ATOM 365 CB SER A 26 -9.935 8.204 -2.605 1.00 0.00 C ATOM 366 OG SER A 26 -9.425 9.416 -2.076 1.00 0.00 O ATOM 0 H SER A 26 -10.296 5.798 -3.162 1.00 0.00 H new ATOM 0 HA SER A 26 -8.244 7.709 -3.834 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.563 8.417 -3.470 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.568 7.718 -1.863 1.00 0.00 H new ATOM 0 HG SER A 26 -8.480 9.299 -1.843 1.00 0.00 H new ATOM 372 N ALA A 27 -7.879 5.853 -1.267 1.00 0.00 N ATOM 373 CA ALA A 27 -7.020 5.524 -0.136 1.00 0.00 C ATOM 374 C ALA A 27 -5.644 5.067 -0.608 1.00 0.00 C ATOM 375 O ALA A 27 -4.633 5.330 0.045 1.00 0.00 O ATOM 376 CB ALA A 27 -7.668 4.450 0.725 1.00 0.00 C ATOM 0 H ALA A 27 -8.487 5.092 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.890 6.425 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.015 4.215 1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.625 4.812 1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.828 3.552 0.128 1.00 0.00 H new ATOM 382 N LEU A 28 -5.611 4.381 -1.745 1.00 0.00 N ATOM 383 CA LEU A 28 -4.358 3.886 -2.304 1.00 0.00 C ATOM 384 C LEU A 28 -3.701 4.941 -3.188 1.00 0.00 C ATOM 385 O LEU A 28 -2.508 5.214 -3.065 1.00 0.00 O ATOM 386 CB LEU A 28 -4.605 2.610 -3.111 1.00 0.00 C ATOM 387 CG LEU A 28 -3.559 2.276 -4.176 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.462 1.401 -3.591 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.212 1.591 -5.368 1.00 0.00 C ATOM 0 H LEU A 28 -6.438 4.155 -2.298 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.684 3.661 -1.477 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.668 1.772 -2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.576 2.695 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.108 3.207 -4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.727 1.174 -4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.975 1.928 -2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.896 0.473 -3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.453 1.361 -6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.690 0.668 -5.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.961 2.253 -5.803 1.00 0.00 H new ATOM 401 N ASN A 29 -4.490 5.534 -4.078 1.00 0.00 N ATOM 402 CA ASN A 29 -3.986 6.562 -4.982 1.00 0.00 C ATOM 403 C ASN A 29 -3.268 7.663 -4.207 1.00 0.00 C ATOM 404 O ASN A 29 -2.380 8.331 -4.737 1.00 0.00 O ATOM 405 CB ASN A 29 -5.134 7.162 -5.797 1.00 0.00 C ATOM 406 CG ASN A 29 -5.607 6.234 -6.899 1.00 0.00 C ATOM 407 OD1 ASN A 29 -5.032 5.167 -7.117 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.659 6.638 -7.601 1.00 0.00 N ATOM 0 H ASN A 29 -5.481 5.321 -4.193 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.273 6.095 -5.661 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.968 7.388 -5.133 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.810 8.106 -6.235 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.022 6.056 -8.356 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.104 7.530 -7.385 1.00 0.00 H new ATOM 415 N SER A 30 -3.658 7.845 -2.950 1.00 0.00 N ATOM 416 CA SER A 30 -3.054 8.867 -2.102 1.00 0.00 C ATOM 417 C SER A 30 -1.854 8.305 -1.346 1.00 0.00 C ATOM 418 O SER A 30 -0.847 8.990 -1.160 1.00 0.00 O ATOM 419 CB SER A 30 -4.085 9.413 -1.113 1.00 0.00 C ATOM 420 OG SER A 30 -4.788 10.513 -1.663 1.00 0.00 O ATOM 0 H SER A 30 -4.390 7.298 -2.496 1.00 0.00 H new ATOM 0 HA SER A 30 -2.710 9.679 -2.742 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.789 8.625 -0.845 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.585 9.720 -0.194 1.00 0.00 H new ATOM 0 HG SER A 30 -5.442 10.842 -1.011 1.00 0.00 H new ATOM 426 N HIS A 31 -1.968 7.054 -0.913 1.00 0.00 N ATOM 427 CA HIS A 31 -0.892 6.399 -0.177 1.00 0.00 C ATOM 428 C HIS A 31 0.366 6.295 -1.033 1.00 0.00 C ATOM 429 O HIS A 31 1.478 6.502 -0.547 1.00 0.00 O ATOM 430 CB HIS A 31 -1.331 5.006 0.277 1.00 0.00 C ATOM 431 CG HIS A 31 -0.201 4.149 0.757 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.259 4.168 2.056 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.562 3.242 0.103 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.257 3.311 2.181 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.461 2.736 1.009 1.00 0.00 N ATOM 0 H HIS A 31 -2.794 6.473 -1.059 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.664 7.004 0.701 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.064 5.108 1.077 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.831 4.504 -0.551 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.479 2.967 -0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.811 3.114 3.087 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.171 2.031 0.810 1.00 0.00 H new ATOM 443 N ARG A 32 0.184 5.971 -2.309 1.00 0.00 N ATOM 444 CA ARG A 32 1.305 5.838 -3.231 1.00 0.00 C ATOM 445 C ARG A 32 2.098 7.138 -3.314 1.00 0.00 C ATOM 446 O ARG A 32 3.275 7.137 -3.677 1.00 0.00 O ATOM 447 CB ARG A 32 0.804 5.444 -4.622 1.00 0.00 C ATOM 448 CG ARG A 32 0.054 4.122 -4.648 1.00 0.00 C ATOM 449 CD ARG A 32 -0.445 3.792 -6.046 1.00 0.00 C ATOM 450 NE ARG A 32 -1.039 4.953 -6.704 1.00 0.00 N ATOM 451 CZ ARG A 32 -0.339 5.838 -7.405 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.972 5.695 -7.539 1.00 0.00 N ATOM 453 NH2 ARG A 32 -0.951 6.868 -7.975 1.00 0.00 N ATOM 0 H ARG A 32 -0.729 5.796 -2.728 1.00 0.00 H new ATOM 0 HA ARG A 32 1.963 5.055 -2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.150 6.230 -5.000 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.654 5.383 -5.301 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.708 3.324 -4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.791 4.168 -3.960 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.384 3.419 -6.648 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.183 2.992 -5.988 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.046 5.092 -6.621 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.446 4.904 -7.103 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.507 6.376 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.960 6.981 -7.875 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.413 7.547 -8.513 1.00 0.00 H new ATOM 467 N MET A 33 1.446 8.246 -2.976 1.00 0.00 N ATOM 468 CA MET A 33 2.092 9.553 -3.012 1.00 0.00 C ATOM 469 C MET A 33 3.198 9.642 -1.966 1.00 0.00 C ATOM 470 O MET A 33 4.307 10.091 -2.258 1.00 0.00 O ATOM 471 CB MET A 33 1.063 10.661 -2.778 1.00 0.00 C ATOM 472 CG MET A 33 -0.093 10.635 -3.765 1.00 0.00 C ATOM 473 SD MET A 33 -1.262 11.982 -3.501 1.00 0.00 S ATOM 474 CE MET A 33 -2.464 11.643 -4.785 1.00 0.00 C ATOM 0 H MET A 33 0.472 8.265 -2.674 1.00 0.00 H new ATOM 0 HA MET A 33 2.538 9.683 -3.998 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.668 10.571 -1.766 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.562 11.628 -2.841 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.300 10.694 -4.780 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.617 9.683 -3.680 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.705 12.567 -5.311 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.050 10.922 -5.490 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.369 11.234 -4.337 1.00 0.00 H new ATOM 484 N ILE A 34 2.890 9.212 -0.747 1.00 0.00 N ATOM 485 CA ILE A 34 3.859 9.242 0.341 1.00 0.00 C ATOM 486 C ILE A 34 5.195 8.650 -0.095 1.00 0.00 C ATOM 487 O ILE A 34 6.247 9.003 0.439 1.00 0.00 O ATOM 488 CB ILE A 34 3.347 8.472 1.573 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.690 6.986 1.451 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.846 8.664 1.731 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.860 6.099 2.352 1.00 0.00 C ATOM 0 H ILE A 34 1.977 8.839 -0.488 1.00 0.00 H new ATOM 0 HA ILE A 34 3.999 10.289 0.609 1.00 0.00 H new ATOM 0 HB ILE A 34 3.839 8.867 2.461 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.549 6.673 0.417 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.745 6.844 1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.499 8.114 2.606 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.626 9.724 1.858 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.336 8.292 0.842 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.157 5.059 2.213 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.019 6.386 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.805 6.212 2.102 1.00 0.00 H new ATOM 503 N HIS A 35 5.146 7.748 -1.071 1.00 0.00 N ATOM 504 CA HIS A 35 6.353 7.108 -1.582 1.00 0.00 C ATOM 505 C HIS A 35 7.029 7.984 -2.632 1.00 0.00 C ATOM 506 O HIS A 35 8.240 8.204 -2.588 1.00 0.00 O ATOM 507 CB HIS A 35 6.017 5.741 -2.179 1.00 0.00 C ATOM 508 CG HIS A 35 5.407 4.791 -1.195 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.947 4.547 0.050 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.295 4.024 -1.278 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.195 3.670 0.690 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.186 3.336 -0.094 1.00 0.00 N ATOM 0 H HIS A 35 4.284 7.444 -1.523 1.00 0.00 H new ATOM 0 HA HIS A 35 7.043 6.972 -0.750 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.330 5.877 -3.014 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.926 5.297 -2.584 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.795 4.977 0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.619 3.964 -2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.375 3.291 1.685 1.00 0.00 H new