USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 175:sc= -0.761 USER MOD Set 1.2: A 18 CYS SG : rot -116:sc= -0.156 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.919 K(o=-8.4,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.58! C(o=-8.4!,f=-8.6!) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.696 K(o=-0.7,f=-2.1) USER MOD Set 2.2: A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.0533 (180deg=-0.34) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00722 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= -0.0778 (180deg=-0.552) USER MOD Single : A 32 GLN : amide:sc= -0.163 K(o=-0.16,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.833 -8.117 4.137 1.00 0.00 N ATOM 103 CA LYS A 11 -6.167 -6.717 3.906 1.00 0.00 C ATOM 104 C LYS A 11 -6.599 -6.491 2.461 1.00 0.00 C ATOM 105 O LYS A 11 -6.078 -7.105 1.529 1.00 0.00 O ATOM 106 CB LYS A 11 -4.968 -5.825 4.236 1.00 0.00 C ATOM 107 CG LYS A 11 -4.803 -5.551 5.721 1.00 0.00 C ATOM 108 CD LYS A 11 -3.353 -5.278 6.080 1.00 0.00 C ATOM 109 CE LYS A 11 -3.203 -4.900 7.546 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.864 -5.271 8.080 1.00 0.00 N ATOM 0 HA LYS A 11 -6.999 -6.455 4.560 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.060 -6.297 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.076 -4.876 3.710 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.416 -4.695 6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.165 -6.406 6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.752 -6.162 5.868 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.968 -4.473 5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.356 -3.827 7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.977 -5.397 8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.801 -4.997 9.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.728 -6.298 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.126 -4.777 7.539 1.00 0.00 H new ATOM 124 N PRO A 12 -7.573 -5.590 2.267 1.00 0.00 N ATOM 125 CA PRO A 12 -8.095 -5.261 0.937 1.00 0.00 C ATOM 126 C PRO A 12 -7.083 -4.496 0.090 1.00 0.00 C ATOM 127 O PRO A 12 -6.904 -4.787 -1.093 1.00 0.00 O ATOM 128 CB PRO A 12 -9.311 -4.383 1.240 1.00 0.00 C ATOM 129 CG PRO A 12 -9.024 -3.785 2.574 1.00 0.00 C ATOM 130 CD PRO A 12 -8.239 -4.820 3.331 1.00 0.00 C ATOM 0 HA PRO A 12 -8.331 -6.155 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.442 -3.612 0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.229 -4.971 1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.455 -2.861 2.473 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.947 -3.536 3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.517 -4.362 4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.888 -5.452 3.938 1.00 0.00 H new ATOM 138 N TYR A 13 -6.425 -3.519 0.703 1.00 0.00 N ATOM 139 CA TYR A 13 -5.433 -2.711 0.004 1.00 0.00 C ATOM 140 C TYR A 13 -4.046 -3.338 0.111 1.00 0.00 C ATOM 141 O TYR A 13 -3.610 -3.725 1.194 1.00 0.00 O ATOM 142 CB TYR A 13 -5.408 -1.291 0.572 1.00 0.00 C ATOM 143 CG TYR A 13 -6.781 -0.676 0.725 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.368 0.029 -0.318 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.492 -0.802 1.913 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.622 0.593 -0.182 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.746 -0.242 2.057 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.307 0.455 1.007 1.00 0.00 C ATOM 149 OH TYR A 13 -10.557 1.014 1.145 1.00 0.00 O ATOM 0 H TYR A 13 -6.560 -3.267 1.682 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.713 -2.669 -1.049 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.915 -1.306 1.544 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.806 -0.658 -0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.835 0.138 -1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.056 -1.347 2.737 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.063 1.139 -1.003 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.285 -0.349 2.987 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.903 0.824 2.042 1.00 0.00 H new ATOM 159 N ASN A 14 -3.358 -3.434 -1.022 1.00 0.00 N ATOM 160 CA ASN A 14 -2.020 -4.013 -1.056 1.00 0.00 C ATOM 161 C ASN A 14 -1.123 -3.253 -2.029 1.00 0.00 C ATOM 162 O ASN A 14 -1.336 -3.285 -3.242 1.00 0.00 O ATOM 163 CB ASN A 14 -2.091 -5.488 -1.457 1.00 0.00 C ATOM 164 CG ASN A 14 -3.255 -6.209 -0.806 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.413 -5.994 -1.167 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.954 -7.069 0.160 1.00 0.00 N ATOM 0 H ASN A 14 -3.705 -3.119 -1.928 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.591 -3.934 -0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.181 -5.563 -2.541 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.160 -5.982 -1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.696 -7.583 0.635 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.981 -7.216 0.427 1.00 0.00 H new ATOM 173 N CYS A 15 -0.119 -2.571 -1.489 1.00 0.00 N ATOM 174 CA CYS A 15 0.812 -1.802 -2.308 1.00 0.00 C ATOM 175 C CYS A 15 1.455 -2.685 -3.373 1.00 0.00 C ATOM 176 O CYS A 15 1.925 -3.785 -3.083 1.00 0.00 O ATOM 177 CB CYS A 15 1.894 -1.171 -1.430 1.00 0.00 C ATOM 178 SG CYS A 15 2.885 0.104 -2.274 1.00 0.00 S ATOM 0 H CYS A 15 0.071 -2.535 -0.488 1.00 0.00 H new ATOM 0 HA CYS A 15 0.252 -1.011 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.423 -0.728 -0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.560 -1.956 -1.072 1.00 0.00 H new ATOM 0 HG CYS A 15 3.699 0.655 -1.423 1.00 0.00 H new ATOM 183 N LYS A 16 1.474 -2.194 -4.608 1.00 0.00 N ATOM 184 CA LYS A 16 2.061 -2.936 -5.718 1.00 0.00 C ATOM 185 C LYS A 16 3.530 -2.570 -5.900 1.00 0.00 C ATOM 186 O LYS A 16 4.314 -3.358 -6.428 1.00 0.00 O ATOM 187 CB LYS A 16 1.291 -2.654 -7.010 1.00 0.00 C ATOM 188 CG LYS A 16 -0.076 -3.316 -7.060 1.00 0.00 C ATOM 189 CD LYS A 16 -1.012 -2.589 -8.011 1.00 0.00 C ATOM 190 CE LYS A 16 -0.703 -2.924 -9.462 1.00 0.00 C ATOM 191 NZ LYS A 16 -1.019 -4.343 -9.784 1.00 0.00 N ATOM 0 H LYS A 16 1.089 -1.285 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 16 1.995 -3.999 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.168 -1.577 -7.122 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.883 -2.997 -7.858 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.032 -4.353 -7.377 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.511 -3.331 -6.061 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.044 -2.860 -7.786 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.924 -1.513 -7.858 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.276 -2.267 -10.116 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.351 -2.732 -9.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.107 -4.454 -10.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.256 -4.957 -9.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.915 -4.611 -9.329 1.00 0.00 H new ATOM 205 N GLU A 17 3.897 -1.371 -5.457 1.00 0.00 N ATOM 206 CA GLU A 17 5.273 -0.903 -5.571 1.00 0.00 C ATOM 207 C GLU A 17 6.234 -1.867 -4.882 1.00 0.00 C ATOM 208 O GLU A 17 7.052 -2.518 -5.533 1.00 0.00 O ATOM 209 CB GLU A 17 5.412 0.494 -4.963 1.00 0.00 C ATOM 210 CG GLU A 17 5.034 1.614 -5.919 1.00 0.00 C ATOM 211 CD GLU A 17 3.613 1.489 -6.432 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.679 1.854 -5.688 1.00 0.00 O ATOM 213 OE2 GLU A 17 3.435 1.025 -7.578 1.00 0.00 O ATOM 0 H GLU A 17 3.261 -0.707 -5.016 1.00 0.00 H new ATOM 0 HA GLU A 17 5.528 -0.858 -6.630 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.784 0.559 -4.074 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.442 0.638 -4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.151 2.573 -5.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.723 1.613 -6.764 1.00 0.00 H new ATOM 220 N CYS A 18 6.131 -1.953 -3.560 1.00 0.00 N ATOM 221 CA CYS A 18 6.990 -2.835 -2.781 1.00 0.00 C ATOM 222 C CYS A 18 6.323 -4.191 -2.562 1.00 0.00 C ATOM 223 O CYS A 18 6.976 -5.232 -2.622 1.00 0.00 O ATOM 224 CB CYS A 18 7.324 -2.196 -1.431 1.00 0.00 C ATOM 225 SG CYS A 18 5.864 -1.712 -0.456 1.00 0.00 S ATOM 0 H CYS A 18 5.460 -1.421 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 18 7.912 -2.989 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.921 -2.897 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.942 -1.315 -1.601 1.00 0.00 H new ATOM 0 HG CYS A 18 5.849 -0.420 -0.309 1.00 0.00 H new ATOM 230 N GLY A 19 5.018 -4.168 -2.309 1.00 0.00 N ATOM 231 CA GLY A 19 4.284 -5.400 -2.086 1.00 0.00 C ATOM 232 C GLY A 19 3.843 -5.559 -0.644 1.00 0.00 C ATOM 233 O GLY A 19 3.932 -6.647 -0.075 1.00 0.00 O ATOM 0 H GLY A 19 4.456 -3.318 -2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.408 -5.420 -2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.909 -6.248 -2.367 1.00 0.00 H new ATOM 237 N LYS A 20 3.365 -4.470 -0.050 1.00 0.00 N ATOM 238 CA LYS A 20 2.908 -4.492 1.334 1.00 0.00 C ATOM 239 C LYS A 20 1.385 -4.535 1.403 1.00 0.00 C ATOM 240 O LYS A 20 0.710 -4.638 0.379 1.00 0.00 O ATOM 241 CB LYS A 20 3.428 -3.263 2.084 1.00 0.00 C ATOM 242 CG LYS A 20 4.838 -3.432 2.623 1.00 0.00 C ATOM 243 CD LYS A 20 5.210 -2.305 3.573 1.00 0.00 C ATOM 244 CE LYS A 20 6.483 -2.622 4.342 1.00 0.00 C ATOM 245 NZ LYS A 20 7.126 -1.392 4.881 1.00 0.00 N ATOM 0 H LYS A 20 3.284 -3.561 -0.506 1.00 0.00 H new ATOM 0 HA LYS A 20 3.302 -5.392 1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.404 -2.403 1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.755 -3.042 2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.918 -4.388 3.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.545 -3.459 1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.345 -1.382 3.009 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.393 -2.134 4.274 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.252 -3.301 5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.183 -3.141 3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.990 -1.650 5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.370 -0.755 4.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.468 -0.910 5.526 1.00 0.00 H new ATOM 259 N SER A 21 0.849 -4.455 2.617 1.00 0.00 N ATOM 260 CA SER A 21 -0.594 -4.487 2.819 1.00 0.00 C ATOM 261 C SER A 21 -1.039 -3.357 3.742 1.00 0.00 C ATOM 262 O SER A 21 -0.261 -2.864 4.559 1.00 0.00 O ATOM 263 CB SER A 21 -1.018 -5.836 3.405 1.00 0.00 C ATOM 264 OG SER A 21 -0.538 -6.909 2.614 1.00 0.00 O ATOM 0 H SER A 21 1.393 -4.368 3.475 1.00 0.00 H new ATOM 0 HA SER A 21 -1.075 -4.352 1.850 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.636 -5.930 4.422 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.105 -5.884 3.467 1.00 0.00 H new ATOM 0 HG SER A 21 -0.821 -7.760 3.010 1.00 0.00 H new ATOM 270 N PHE A 22 -2.297 -2.950 3.606 1.00 0.00 N ATOM 271 CA PHE A 22 -2.847 -1.877 4.426 1.00 0.00 C ATOM 272 C PHE A 22 -4.342 -2.079 4.654 1.00 0.00 C ATOM 273 O PHE A 22 -5.031 -2.681 3.830 1.00 0.00 O ATOM 274 CB PHE A 22 -2.599 -0.521 3.762 1.00 0.00 C ATOM 275 CG PHE A 22 -1.143 -0.182 3.616 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.373 -0.786 2.635 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.545 0.739 4.460 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.967 -0.476 2.499 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.795 1.053 4.328 1.00 0.00 C ATOM 280 CZ PHE A 22 1.552 0.445 3.346 1.00 0.00 C ATOM 0 H PHE A 22 -2.955 -3.347 2.935 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.344 -1.898 5.393 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.065 -0.517 2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.088 0.257 4.349 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.825 -1.507 1.970 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.132 1.217 5.230 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.557 -0.954 1.731 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.249 1.773 4.992 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.599 0.689 3.241 1.00 0.00 H new ATOM 290 N ARG A 23 -4.837 -1.571 5.778 1.00 0.00 N ATOM 291 CA ARG A 23 -6.250 -1.696 6.116 1.00 0.00 C ATOM 292 C ARG A 23 -7.054 -0.540 5.528 1.00 0.00 C ATOM 293 O ARG A 23 -8.011 -0.753 4.783 1.00 0.00 O ATOM 294 CB ARG A 23 -6.431 -1.736 7.634 1.00 0.00 C ATOM 295 CG ARG A 23 -7.721 -2.408 8.076 1.00 0.00 C ATOM 296 CD ARG A 23 -7.711 -2.708 9.567 1.00 0.00 C ATOM 297 NE ARG A 23 -8.592 -3.821 9.907 1.00 0.00 N ATOM 298 CZ ARG A 23 -8.539 -4.474 11.063 1.00 0.00 C ATOM 299 NH1 ARG A 23 -7.652 -4.125 11.985 1.00 0.00 N ATOM 300 NH2 ARG A 23 -9.375 -5.477 11.300 1.00 0.00 N ATOM 0 H ARG A 23 -4.281 -1.069 6.470 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.619 -2.628 5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.586 -2.262 8.078 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.411 -0.717 8.021 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.568 -1.764 7.839 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.859 -3.334 7.518 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.694 -2.941 9.883 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.020 -1.820 10.118 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.286 -4.114 9.220 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.009 -3.354 11.808 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.613 -4.628 12.872 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.060 -5.748 10.594 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.333 -5.977 12.188 1.00 0.00 H new ATOM 314 N TRP A 24 -6.659 0.681 5.867 1.00 0.00 N ATOM 315 CA TRP A 24 -7.344 1.871 5.373 1.00 0.00 C ATOM 316 C TRP A 24 -6.654 2.419 4.129 1.00 0.00 C ATOM 317 O TRP A 24 -5.430 2.366 4.013 1.00 0.00 O ATOM 318 CB TRP A 24 -7.391 2.946 6.460 1.00 0.00 C ATOM 319 CG TRP A 24 -8.243 2.567 7.634 1.00 0.00 C ATOM 320 CD1 TRP A 24 -7.824 2.360 8.917 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.658 2.348 7.631 1.00 0.00 C ATOM 322 NE1 TRP A 24 -8.894 2.025 9.712 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.030 2.012 8.947 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.646 2.404 6.645 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.348 1.733 9.299 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -11.954 2.127 6.996 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.295 1.796 8.314 1.00 0.00 C ATOM 0 H TRP A 24 -5.868 0.874 6.482 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.363 1.589 5.107 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.377 3.147 6.806 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.771 3.872 6.029 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.803 2.447 9.257 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.849 1.819 10.710 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.392 2.659 5.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.613 1.476 10.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.726 2.166 6.242 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.326 1.586 8.557 1.00 0.00 H new ATOM 338 N ALA A 25 -7.447 2.945 3.201 1.00 0.00 N ATOM 339 CA ALA A 25 -6.911 3.504 1.966 1.00 0.00 C ATOM 340 C ALA A 25 -5.849 4.560 2.257 1.00 0.00 C ATOM 341 O ALA A 25 -4.703 4.437 1.824 1.00 0.00 O ATOM 342 CB ALA A 25 -8.031 4.098 1.126 1.00 0.00 C ATOM 0 H ALA A 25 -8.463 2.996 3.281 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.440 2.697 1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.616 4.512 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.753 3.320 0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.527 4.889 1.688 1.00 0.00 H new ATOM 348 N SER A 26 -6.238 5.597 2.992 1.00 0.00 N ATOM 349 CA SER A 26 -5.320 6.676 3.337 1.00 0.00 C ATOM 350 C SER A 26 -3.994 6.120 3.848 1.00 0.00 C ATOM 351 O SER A 26 -2.923 6.534 3.405 1.00 0.00 O ATOM 352 CB SER A 26 -5.945 7.587 4.395 1.00 0.00 C ATOM 353 OG SER A 26 -6.361 6.844 5.528 1.00 0.00 O ATOM 0 H SER A 26 -7.182 5.713 3.360 1.00 0.00 H new ATOM 0 HA SER A 26 -5.127 7.257 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.223 8.345 4.699 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.799 8.113 3.968 1.00 0.00 H new ATOM 0 HG SER A 26 -6.755 7.450 6.190 1.00 0.00 H new ATOM 359 N CYS A 27 -4.076 5.179 4.783 1.00 0.00 N ATOM 360 CA CYS A 27 -2.883 4.565 5.356 1.00 0.00 C ATOM 361 C CYS A 27 -1.927 4.108 4.259 1.00 0.00 C ATOM 362 O CYS A 27 -0.712 4.280 4.369 1.00 0.00 O ATOM 363 CB CYS A 27 -3.270 3.379 6.239 1.00 0.00 C ATOM 364 SG CYS A 27 -2.098 3.040 7.574 1.00 0.00 S ATOM 0 H CYS A 27 -4.955 4.825 5.160 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.376 5.313 5.966 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.253 3.567 6.672 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.361 2.490 5.615 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.513 2.021 8.267 1.00 0.00 H new ATOM 370 N LEU A 28 -2.482 3.525 3.203 1.00 0.00 N ATOM 371 CA LEU A 28 -1.678 3.041 2.086 1.00 0.00 C ATOM 372 C LEU A 28 -1.146 4.203 1.253 1.00 0.00 C ATOM 373 O LEU A 28 0.020 4.216 0.859 1.00 0.00 O ATOM 374 CB LEU A 28 -2.505 2.104 1.204 1.00 0.00 C ATOM 375 CG LEU A 28 -2.031 1.948 -0.241 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.603 1.424 -0.280 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.962 1.023 -1.011 1.00 0.00 C ATOM 0 H LEU A 28 -3.485 3.376 3.096 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.829 2.492 2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.519 1.118 1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.534 2.464 1.191 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.050 2.928 -0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.282 1.319 -1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.055 2.124 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.558 0.453 0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.609 0.924 -2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.976 0.042 -0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.969 1.439 -1.012 1.00 0.00 H new ATOM 389 N LEU A 29 -2.009 5.179 0.991 1.00 0.00 N ATOM 390 CA LEU A 29 -1.626 6.349 0.207 1.00 0.00 C ATOM 391 C LEU A 29 -0.389 7.018 0.797 1.00 0.00 C ATOM 392 O LEU A 29 0.631 7.165 0.124 1.00 0.00 O ATOM 393 CB LEU A 29 -2.782 7.348 0.149 1.00 0.00 C ATOM 394 CG LEU A 29 -2.770 8.320 -1.032 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.070 9.108 -1.088 1.00 0.00 C ATOM 396 CD2 LEU A 29 -1.578 9.260 -0.936 1.00 0.00 C ATOM 0 H LEU A 29 -2.978 5.184 1.310 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.389 6.018 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.718 6.790 0.125 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.781 7.928 1.072 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.679 7.743 -1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.043 9.794 -1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.908 8.420 -1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.192 9.675 -0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.585 9.945 -1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.638 9.830 -0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.655 8.680 -0.946 1.00 0.00 H new ATOM 408 N LYS A 30 -0.486 7.421 2.060 1.00 0.00 N ATOM 409 CA LYS A 30 0.626 8.072 2.743 1.00 0.00 C ATOM 410 C LYS A 30 1.917 7.281 2.558 1.00 0.00 C ATOM 411 O LYS A 30 2.987 7.857 2.362 1.00 0.00 O ATOM 412 CB LYS A 30 0.317 8.223 4.234 1.00 0.00 C ATOM 413 CG LYS A 30 1.319 9.087 4.979 1.00 0.00 C ATOM 414 CD LYS A 30 2.515 8.276 5.449 1.00 0.00 C ATOM 415 CE LYS A 30 3.227 8.953 6.609 1.00 0.00 C ATOM 416 NZ LYS A 30 2.371 9.012 7.827 1.00 0.00 N ATOM 0 H LYS A 30 -1.324 7.308 2.631 1.00 0.00 H new ATOM 0 HA LYS A 30 0.761 9.061 2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.678 8.654 4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.291 7.235 4.693 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.658 9.894 4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.833 9.551 5.837 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.185 7.283 5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.212 8.141 4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.146 8.412 6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.515 9.963 6.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.973 9.105 8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.734 9.831 7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.808 8.140 7.898 1.00 0.00 H new ATOM 430 N HIS A 31 1.808 5.957 2.619 1.00 0.00 N ATOM 431 CA HIS A 31 2.967 5.087 2.456 1.00 0.00 C ATOM 432 C HIS A 31 3.584 5.257 1.071 1.00 0.00 C ATOM 433 O HIS A 31 4.803 5.347 0.932 1.00 0.00 O ATOM 434 CB HIS A 31 2.570 3.627 2.675 1.00 0.00 C ATOM 435 CG HIS A 31 3.475 2.651 1.989 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.783 2.438 2.373 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.255 1.825 0.939 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.328 1.526 1.588 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.421 1.138 0.710 1.00 0.00 N ATOM 0 H HIS A 31 0.930 5.464 2.780 1.00 0.00 H new ATOM 0 HA HIS A 31 3.710 5.369 3.202 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.566 3.417 3.744 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.551 3.479 2.317 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.256 2.911 3.143 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.333 1.725 0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.342 1.160 1.653 1.00 0.00 H new ATOM 447 N GLN A 32 2.733 5.298 0.051 1.00 0.00 N ATOM 448 CA GLN A 32 3.195 5.456 -1.323 1.00 0.00 C ATOM 449 C GLN A 32 4.232 6.570 -1.424 1.00 0.00 C ATOM 450 O GLN A 32 5.091 6.553 -2.306 1.00 0.00 O ATOM 451 CB GLN A 32 2.015 5.755 -2.249 1.00 0.00 C ATOM 452 CG GLN A 32 0.991 4.633 -2.311 1.00 0.00 C ATOM 453 CD GLN A 32 -0.251 5.019 -3.091 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.326 6.108 -3.662 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.234 4.127 -3.119 1.00 0.00 N ATOM 0 H GLN A 32 1.721 5.224 0.150 1.00 0.00 H new ATOM 0 HA GLN A 32 3.662 4.521 -1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.522 6.667 -1.913 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.392 5.948 -3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.446 3.756 -2.771 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.706 4.350 -1.298 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.129 3.237 -2.632 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.094 4.332 -3.628 1.00 0.00 H new ATOM 464 N ARG A 33 4.144 7.537 -0.517 1.00 0.00 N ATOM 465 CA ARG A 33 5.074 8.660 -0.506 1.00 0.00 C ATOM 466 C ARG A 33 6.503 8.185 -0.748 1.00 0.00 C ATOM 467 O ARG A 33 7.213 8.725 -1.596 1.00 0.00 O ATOM 468 CB ARG A 33 4.991 9.404 0.828 1.00 0.00 C ATOM 469 CG ARG A 33 3.660 10.101 1.056 1.00 0.00 C ATOM 470 CD ARG A 33 3.677 11.524 0.520 1.00 0.00 C ATOM 471 NE ARG A 33 3.506 11.565 -0.930 1.00 0.00 N ATOM 472 CZ ARG A 33 3.467 12.690 -1.634 1.00 0.00 C ATOM 473 NH1 ARG A 33 3.588 13.862 -1.025 1.00 0.00 N ATOM 474 NH2 ARG A 33 3.309 12.646 -2.951 1.00 0.00 N ATOM 0 H ARG A 33 3.439 7.566 0.219 1.00 0.00 H new ATOM 0 HA ARG A 33 4.795 9.339 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.165 8.697 1.640 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.791 10.143 0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.865 9.537 0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.434 10.115 2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.883 12.100 0.995 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.620 12.001 0.787 1.00 0.00 H new ATOM 0 HE ARG A 33 3.411 10.681 -1.429 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.711 13.901 -0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.558 14.725 -1.568 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.217 11.747 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.279 13.511 -3.490 1.00 0.00 H new ATOM 488 N VAL A 34 6.920 7.171 0.005 1.00 0.00 N ATOM 489 CA VAL A 34 8.265 6.623 -0.128 1.00 0.00 C ATOM 490 C VAL A 34 8.591 6.314 -1.585 1.00 0.00 C ATOM 491 O VAL A 34 9.734 6.454 -2.020 1.00 0.00 O ATOM 492 CB VAL A 34 8.432 5.340 0.708 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.066 5.597 2.161 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.589 4.213 0.129 1.00 0.00 C ATOM 0 H VAL A 34 6.346 6.713 0.713 1.00 0.00 H new ATOM 0 HA VAL A 34 8.955 7.382 0.242 1.00 0.00 H new ATOM 0 HB VAL A 34 9.478 5.037 0.670 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.190 4.679 2.735 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.716 6.371 2.569 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.029 5.926 2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.719 3.314 0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.539 4.505 0.134 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.904 4.012 -0.895 1.00 0.00 H new ATOM 504 N HIS A 35 7.578 5.892 -2.336 1.00 0.00 N ATOM 505 CA HIS A 35 7.756 5.563 -3.745 1.00 0.00 C ATOM 506 C HIS A 35 7.735 6.825 -4.604 1.00 0.00 C ATOM 507 O HIS A 35 8.418 6.904 -5.625 1.00 0.00 O ATOM 508 CB HIS A 35 6.664 4.599 -4.208 1.00 0.00 C ATOM 509 CG HIS A 35 6.675 3.289 -3.482 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.804 2.508 -3.356 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.685 2.625 -2.840 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.508 1.419 -2.669 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.229 1.466 -2.344 1.00 0.00 N ATOM 0 H HIS A 35 6.626 5.770 -1.992 1.00 0.00 H new ATOM 0 HA HIS A 35 8.727 5.082 -3.860 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.692 5.072 -4.072 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.782 4.414 -5.276 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.724 2.735 -3.734 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.659 2.947 -2.737 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.195 0.625 -2.416 1.00 0.00 H new