USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 12 CYS SG : rot 160:sc= -3.21! USER MOD Set 1.2: A 15 CYS SG : rot -38:sc= -2.54 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -2.34 K(o=-12,f=-17!) USER MOD Set 1.4: A 29 MET CE :methyl -145:sc= -3.71! (180deg=-2.15!) USER MOD Set 2.1: A 19 THR OG1 : rot -100:sc= -0.793 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.124 K(o=-0.67,f=-3.1!) USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.0388 (180deg=-0.295) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -16:sc= 0.198 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.948 K(o=-0.95,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.836 -13.266 0.885 1.00 0.00 N ATOM 67 CA LYS A 8 -4.419 -11.929 0.859 1.00 0.00 C ATOM 68 C LYS A 8 -4.506 -11.401 -0.570 1.00 0.00 C ATOM 69 O LYS A 8 -3.771 -11.828 -1.461 1.00 0.00 O ATOM 70 CB LYS A 8 -3.589 -10.972 1.718 1.00 0.00 C ATOM 71 CG LYS A 8 -3.812 -11.145 3.210 1.00 0.00 C ATOM 72 CD LYS A 8 -3.158 -12.416 3.728 1.00 0.00 C ATOM 73 CE LYS A 8 -3.570 -12.709 5.162 1.00 0.00 C ATOM 74 NZ LYS A 8 -5.019 -13.035 5.268 1.00 0.00 N ATOM 0 HA LYS A 8 -5.428 -11.991 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.532 -11.123 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.830 -9.946 1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.407 -10.284 3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.882 -11.174 3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.435 -13.255 3.090 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.074 -12.317 3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.981 -13.542 5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.345 -11.845 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.201 -13.516 6.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.576 -12.158 5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.293 -13.659 4.482 1.00 0.00 H new ATOM 88 N PRO A 9 -5.424 -10.450 -0.795 1.00 0.00 N ATOM 89 CA PRO A 9 -5.626 -9.842 -2.114 1.00 0.00 C ATOM 90 C PRO A 9 -4.460 -8.952 -2.527 1.00 0.00 C ATOM 91 O PRO A 9 -4.027 -8.974 -3.680 1.00 0.00 O ATOM 92 CB PRO A 9 -6.896 -9.007 -1.928 1.00 0.00 C ATOM 93 CG PRO A 9 -6.939 -8.703 -0.470 1.00 0.00 C ATOM 94 CD PRO A 9 -6.334 -9.894 0.220 1.00 0.00 C ATOM 0 HA PRO A 9 -5.703 -10.592 -2.901 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.860 -8.094 -2.522 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.782 -9.558 -2.244 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.379 -7.795 -0.244 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.963 -8.537 -0.136 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.799 -9.605 1.125 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.095 -10.616 0.516 1.00 0.00 H new ATOM 102 N PHE A 10 -3.954 -8.169 -1.580 1.00 0.00 N ATOM 103 CA PHE A 10 -2.837 -7.270 -1.847 1.00 0.00 C ATOM 104 C PHE A 10 -1.655 -7.586 -0.935 1.00 0.00 C ATOM 105 O PHE A 10 -1.725 -7.397 0.280 1.00 0.00 O ATOM 106 CB PHE A 10 -3.268 -5.815 -1.656 1.00 0.00 C ATOM 107 CG PHE A 10 -4.598 -5.497 -2.277 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.691 -5.179 -3.622 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.756 -5.517 -1.516 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.913 -4.887 -4.198 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.981 -5.226 -2.086 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.060 -4.909 -3.428 1.00 0.00 C ATOM 0 H PHE A 10 -4.300 -8.139 -0.621 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.525 -7.416 -2.881 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.312 -5.595 -0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.510 -5.160 -2.086 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.797 -5.159 -4.228 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.701 -5.763 -0.466 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.971 -4.642 -5.248 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.876 -5.246 -1.482 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.016 -4.679 -3.874 1.00 0.00 H new ATOM 122 N LYS A 11 -0.569 -8.070 -1.529 1.00 0.00 N ATOM 123 CA LYS A 11 0.629 -8.412 -0.773 1.00 0.00 C ATOM 124 C LYS A 11 1.814 -7.561 -1.217 1.00 0.00 C ATOM 125 O LYS A 11 2.361 -7.757 -2.303 1.00 0.00 O ATOM 126 CB LYS A 11 0.960 -9.896 -0.947 1.00 0.00 C ATOM 127 CG LYS A 11 1.987 -10.411 0.048 1.00 0.00 C ATOM 128 CD LYS A 11 3.402 -10.264 -0.485 1.00 0.00 C ATOM 129 CE LYS A 11 4.341 -11.286 0.137 1.00 0.00 C ATOM 130 NZ LYS A 11 4.225 -12.617 -0.521 1.00 0.00 N ATOM 0 H LYS A 11 -0.495 -8.234 -2.533 1.00 0.00 H new ATOM 0 HA LYS A 11 0.434 -8.210 0.280 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.044 -10.478 -0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.332 -10.061 -1.958 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.892 -9.864 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.787 -11.460 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.398 -10.384 -1.568 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.768 -9.258 -0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.368 -10.930 0.059 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.118 -11.385 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.881 -13.286 -0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.251 -12.968 -0.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.463 -12.528 -1.530 1.00 0.00 H new ATOM 144 N CYS A 12 2.208 -6.616 -0.370 1.00 0.00 N ATOM 145 CA CYS A 12 3.329 -5.735 -0.674 1.00 0.00 C ATOM 146 C CYS A 12 4.466 -6.509 -1.334 1.00 0.00 C ATOM 147 O CYS A 12 5.026 -7.433 -0.745 1.00 0.00 O ATOM 148 CB CYS A 12 3.833 -5.057 0.602 1.00 0.00 C ATOM 149 SG CYS A 12 5.220 -3.906 0.336 1.00 0.00 S ATOM 0 H CYS A 12 1.767 -6.441 0.533 1.00 0.00 H new ATOM 0 HA CYS A 12 2.980 -4.972 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.008 -4.514 1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.143 -5.825 1.310 1.00 0.00 H new ATOM 0 HG CYS A 12 5.302 -3.085 1.341 1.00 0.00 H new ATOM 154 N SER A 13 4.802 -6.125 -2.562 1.00 0.00 N ATOM 155 CA SER A 13 5.869 -6.785 -3.304 1.00 0.00 C ATOM 156 C SER A 13 7.231 -6.466 -2.696 1.00 0.00 C ATOM 157 O SER A 13 8.225 -7.135 -2.984 1.00 0.00 O ATOM 158 CB SER A 13 5.840 -6.354 -4.772 1.00 0.00 C ATOM 159 OG SER A 13 6.908 -6.938 -5.496 1.00 0.00 O ATOM 0 H SER A 13 4.350 -5.360 -3.063 1.00 0.00 H new ATOM 0 HA SER A 13 5.707 -7.861 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.890 -6.645 -5.221 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.904 -5.268 -4.837 1.00 0.00 H new ATOM 0 HG SER A 13 7.580 -7.279 -4.870 1.00 0.00 H new ATOM 165 N LEU A 14 7.271 -5.439 -1.854 1.00 0.00 N ATOM 166 CA LEU A 14 8.511 -5.030 -1.204 1.00 0.00 C ATOM 167 C LEU A 14 8.828 -5.935 -0.018 1.00 0.00 C ATOM 168 O LEU A 14 9.902 -6.534 0.050 1.00 0.00 O ATOM 169 CB LEU A 14 8.410 -3.576 -0.738 1.00 0.00 C ATOM 170 CG LEU A 14 7.709 -2.612 -1.696 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.535 -1.248 -1.046 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.491 -2.490 -2.996 1.00 0.00 C ATOM 0 H LEU A 14 6.459 -4.874 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 14 9.319 -5.117 -1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.883 -3.557 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.418 -3.204 -0.553 1.00 0.00 H new ATOM 0 HG LEU A 14 6.721 -3.011 -1.926 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.035 -0.575 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.933 -1.349 -0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.512 -0.841 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.978 -1.800 -3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.492 -2.114 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.564 -3.469 -3.470 1.00 0.00 H new ATOM 184 N CYS A 15 7.887 -6.032 0.915 1.00 0.00 N ATOM 185 CA CYS A 15 8.064 -6.865 2.098 1.00 0.00 C ATOM 186 C CYS A 15 6.958 -7.911 2.197 1.00 0.00 C ATOM 187 O CYS A 15 6.128 -8.037 1.298 1.00 0.00 O ATOM 188 CB CYS A 15 8.077 -5.999 3.359 1.00 0.00 C ATOM 189 SG CYS A 15 6.535 -5.071 3.640 1.00 0.00 S ATOM 0 H CYS A 15 6.993 -5.543 0.874 1.00 0.00 H new ATOM 0 HA CYS A 15 9.020 -7.381 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.267 -6.636 4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.906 -5.294 3.294 1.00 0.00 H new ATOM 0 HG CYS A 15 6.064 -4.657 2.501 1.00 0.00 H new ATOM 194 N GLU A 16 6.955 -8.659 3.296 1.00 0.00 N ATOM 195 CA GLU A 16 5.952 -9.695 3.512 1.00 0.00 C ATOM 196 C GLU A 16 4.678 -9.103 4.108 1.00 0.00 C ATOM 197 O GLU A 16 3.920 -9.793 4.790 1.00 0.00 O ATOM 198 CB GLU A 16 6.502 -10.784 4.435 1.00 0.00 C ATOM 199 CG GLU A 16 5.896 -12.156 4.186 1.00 0.00 C ATOM 200 CD GLU A 16 4.591 -12.361 4.930 1.00 0.00 C ATOM 201 OE1 GLU A 16 4.581 -12.197 6.168 1.00 0.00 O ATOM 202 OE2 GLU A 16 3.580 -12.686 4.274 1.00 0.00 O ATOM 0 H GLU A 16 7.636 -8.567 4.050 1.00 0.00 H new ATOM 0 HA GLU A 16 5.709 -10.137 2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.583 -10.845 4.308 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.319 -10.498 5.471 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.725 -12.285 3.117 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.608 -12.924 4.490 1.00 0.00 H new ATOM 209 N TYR A 17 4.450 -7.821 3.847 1.00 0.00 N ATOM 210 CA TYR A 17 3.271 -7.134 4.359 1.00 0.00 C ATOM 211 C TYR A 17 2.099 -7.268 3.392 1.00 0.00 C ATOM 212 O TYR A 17 2.240 -7.034 2.192 1.00 0.00 O ATOM 213 CB TYR A 17 3.580 -5.655 4.601 1.00 0.00 C ATOM 214 CG TYR A 17 2.399 -4.866 5.116 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.351 -4.515 4.273 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.330 -4.469 6.446 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.270 -3.793 4.739 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.251 -3.748 6.921 1.00 0.00 C ATOM 219 CZ TYR A 17 0.224 -3.413 6.064 1.00 0.00 C ATOM 220 OH TYR A 17 -0.851 -2.693 6.534 1.00 0.00 O ATOM 0 H TYR A 17 5.067 -7.236 3.283 1.00 0.00 H new ATOM 0 HA TYR A 17 2.994 -7.600 5.305 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.399 -5.576 5.316 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.926 -5.208 3.669 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.383 -4.812 3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.133 -4.728 7.120 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.535 -3.527 4.070 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.212 -3.449 7.958 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.728 -2.507 7.488 1.00 0.00 H new ATOM 230 N ALA A 18 0.941 -7.646 3.924 1.00 0.00 N ATOM 231 CA ALA A 18 -0.257 -7.809 3.110 1.00 0.00 C ATOM 232 C ALA A 18 -1.510 -7.439 3.896 1.00 0.00 C ATOM 233 O ALA A 18 -1.513 -7.463 5.128 1.00 0.00 O ATOM 234 CB ALA A 18 -0.356 -9.238 2.597 1.00 0.00 C ATOM 0 H ALA A 18 0.807 -7.845 4.915 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.182 -7.133 2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.255 -9.345 1.991 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.520 -9.468 1.991 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.404 -9.925 3.442 1.00 0.00 H new ATOM 240 N THR A 19 -2.574 -7.096 3.178 1.00 0.00 N ATOM 241 CA THR A 19 -3.833 -6.718 3.808 1.00 0.00 C ATOM 242 C THR A 19 -5.012 -6.974 2.878 1.00 0.00 C ATOM 243 O THR A 19 -4.878 -6.904 1.656 1.00 0.00 O ATOM 244 CB THR A 19 -3.832 -5.234 4.221 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.080 -4.896 4.835 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.594 -4.337 3.016 1.00 0.00 C ATOM 0 H THR A 19 -2.589 -7.072 2.158 1.00 0.00 H new ATOM 0 HA THR A 19 -3.937 -7.335 4.700 1.00 0.00 H new ATOM 0 HB THR A 19 -3.023 -5.079 4.935 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.652 -4.440 4.183 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.598 -3.294 3.332 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.630 -4.577 2.569 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.384 -4.496 2.282 1.00 0.00 H new ATOM 254 N ARG A 20 -6.168 -7.271 3.463 1.00 0.00 N ATOM 255 CA ARG A 20 -7.372 -7.538 2.685 1.00 0.00 C ATOM 256 C ARG A 20 -7.948 -6.246 2.114 1.00 0.00 C ATOM 257 O ARG A 20 -8.417 -6.213 0.976 1.00 0.00 O ATOM 258 CB ARG A 20 -8.421 -8.237 3.552 1.00 0.00 C ATOM 259 CG ARG A 20 -8.270 -9.749 3.589 1.00 0.00 C ATOM 260 CD ARG A 20 -8.845 -10.397 2.339 1.00 0.00 C ATOM 261 NE ARG A 20 -10.272 -10.679 2.476 1.00 0.00 N ATOM 262 CZ ARG A 20 -10.755 -11.708 3.163 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.931 -12.548 3.774 1.00 0.00 N ATOM 264 NH2 ARG A 20 -12.066 -11.898 3.241 1.00 0.00 N ATOM 0 H ARG A 20 -6.296 -7.333 4.473 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.101 -8.192 1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.357 -7.849 4.569 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.414 -7.988 3.178 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.215 -10.008 3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.775 -10.145 4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.686 -9.740 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.310 -11.324 2.133 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.934 -10.051 2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.923 -12.405 3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.305 -13.337 4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.703 -11.254 2.773 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.436 -12.688 3.769 1.00 0.00 H new ATOM 278 N SER A 21 -7.909 -5.183 2.912 1.00 0.00 N ATOM 279 CA SER A 21 -8.431 -3.889 2.488 1.00 0.00 C ATOM 280 C SER A 21 -7.333 -3.043 1.851 1.00 0.00 C ATOM 281 O SER A 21 -6.437 -2.549 2.536 1.00 0.00 O ATOM 282 CB SER A 21 -9.038 -3.146 3.679 1.00 0.00 C ATOM 283 OG SER A 21 -9.898 -2.105 3.246 1.00 0.00 O ATOM 0 H SER A 21 -7.521 -5.193 3.855 1.00 0.00 H new ATOM 0 HA SER A 21 -9.208 -4.064 1.744 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.594 -3.846 4.303 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.242 -2.731 4.297 1.00 0.00 H new ATOM 0 HG SER A 21 -10.275 -1.646 4.026 1.00 0.00 H new ATOM 289 N LYS A 22 -7.410 -2.879 0.534 1.00 0.00 N ATOM 290 CA LYS A 22 -6.425 -2.092 -0.198 1.00 0.00 C ATOM 291 C LYS A 22 -6.074 -0.817 0.562 1.00 0.00 C ATOM 292 O LYS A 22 -4.937 -0.347 0.513 1.00 0.00 O ATOM 293 CB LYS A 22 -6.956 -1.739 -1.589 1.00 0.00 C ATOM 294 CG LYS A 22 -7.923 -0.569 -1.592 1.00 0.00 C ATOM 295 CD LYS A 22 -9.277 -0.962 -1.024 1.00 0.00 C ATOM 296 CE LYS A 22 -10.087 -1.772 -2.025 1.00 0.00 C ATOM 297 NZ LYS A 22 -11.394 -2.205 -1.458 1.00 0.00 N ATOM 0 H LYS A 22 -8.145 -3.281 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.521 -2.693 -0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.115 -1.506 -2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.454 -2.612 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.506 0.250 -1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.048 -0.202 -2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.136 -1.544 -0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.831 -0.065 -0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.259 -1.175 -2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.515 -2.648 -2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.917 -2.754 -2.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.229 -2.795 -0.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.950 -1.368 -1.190 1.00 0.00 H new ATOM 311 N SER A 23 -7.056 -0.263 1.265 1.00 0.00 N ATOM 312 CA SER A 23 -6.851 0.960 2.034 1.00 0.00 C ATOM 313 C SER A 23 -5.706 0.790 3.028 1.00 0.00 C ATOM 314 O SER A 23 -4.878 1.684 3.195 1.00 0.00 O ATOM 315 CB SER A 23 -8.133 1.342 2.776 1.00 0.00 C ATOM 316 OG SER A 23 -8.222 2.745 2.951 1.00 0.00 O ATOM 0 H SER A 23 -8.002 -0.641 1.318 1.00 0.00 H new ATOM 0 HA SER A 23 -6.591 1.758 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.999 0.986 2.218 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.155 0.849 3.748 1.00 0.00 H new ATOM 0 HG SER A 23 -9.051 2.963 3.426 1.00 0.00 H new ATOM 322 N ASN A 24 -5.668 -0.364 3.686 1.00 0.00 N ATOM 323 CA ASN A 24 -4.625 -0.652 4.664 1.00 0.00 C ATOM 324 C ASN A 24 -3.243 -0.579 4.023 1.00 0.00 C ATOM 325 O ASN A 24 -2.378 0.176 4.469 1.00 0.00 O ATOM 326 CB ASN A 24 -4.842 -2.035 5.280 1.00 0.00 C ATOM 327 CG ASN A 24 -4.320 -2.124 6.701 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.835 -1.140 7.259 1.00 0.00 O ATOM 329 ND2 ASN A 24 -4.417 -3.309 7.293 1.00 0.00 N ATOM 0 H ASN A 24 -6.347 -1.115 3.560 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.681 0.101 5.450 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.906 -2.270 5.271 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.345 -2.785 4.666 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.082 -3.431 8.249 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.826 -4.097 6.792 1.00 0.00 H new ATOM 336 N LEU A 25 -3.041 -1.369 2.974 1.00 0.00 N ATOM 337 CA LEU A 25 -1.763 -1.394 2.270 1.00 0.00 C ATOM 338 C LEU A 25 -1.360 0.007 1.823 1.00 0.00 C ATOM 339 O LEU A 25 -0.191 0.385 1.906 1.00 0.00 O ATOM 340 CB LEU A 25 -1.845 -2.324 1.058 1.00 0.00 C ATOM 341 CG LEU A 25 -0.569 -2.457 0.226 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.622 -2.763 1.121 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.733 -3.535 -0.835 1.00 0.00 C ATOM 0 H LEU A 25 -3.745 -2.000 2.592 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.005 -1.768 2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.133 -3.316 1.405 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.644 -1.970 0.407 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.385 -1.507 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.521 -2.854 0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.752 -1.956 1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.447 -3.699 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.185 -3.615 -1.417 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.942 -4.490 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.560 -3.273 -1.495 1.00 0.00 H new ATOM 355 N LYS A 26 -2.335 0.776 1.350 1.00 0.00 N ATOM 356 CA LYS A 26 -2.084 2.137 0.893 1.00 0.00 C ATOM 357 C LYS A 26 -1.311 2.930 1.942 1.00 0.00 C ATOM 358 O LYS A 26 -0.412 3.703 1.612 1.00 0.00 O ATOM 359 CB LYS A 26 -3.405 2.843 0.576 1.00 0.00 C ATOM 360 CG LYS A 26 -3.267 4.347 0.415 1.00 0.00 C ATOM 361 CD LYS A 26 -3.436 5.068 1.742 1.00 0.00 C ATOM 362 CE LYS A 26 -2.629 6.356 1.783 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.243 7.367 2.688 1.00 0.00 N ATOM 0 H LYS A 26 -3.308 0.479 1.273 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.481 2.083 -0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.820 2.424 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.119 2.635 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.289 4.581 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.012 4.708 -0.294 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.490 5.293 1.904 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.121 4.414 2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.614 6.138 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.552 6.768 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.663 8.230 2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.202 7.594 2.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.293 6.984 3.653 1.00 0.00 H new ATOM 377 N ALA A 27 -1.666 2.731 3.207 1.00 0.00 N ATOM 378 CA ALA A 27 -1.003 3.424 4.305 1.00 0.00 C ATOM 379 C ALA A 27 0.369 2.822 4.586 1.00 0.00 C ATOM 380 O ALA A 27 1.303 3.529 4.965 1.00 0.00 O ATOM 381 CB ALA A 27 -1.868 3.380 5.556 1.00 0.00 C ATOM 0 H ALA A 27 -2.409 2.095 3.497 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.860 4.464 4.012 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.361 3.901 6.368 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.823 3.865 5.355 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.041 2.343 5.843 1.00 0.00 H new ATOM 387 N HIS A 28 0.484 1.511 4.399 1.00 0.00 N ATOM 388 CA HIS A 28 1.743 0.812 4.633 1.00 0.00 C ATOM 389 C HIS A 28 2.780 1.195 3.582 1.00 0.00 C ATOM 390 O HIS A 28 3.962 1.347 3.889 1.00 0.00 O ATOM 391 CB HIS A 28 1.522 -0.700 4.621 1.00 0.00 C ATOM 392 CG HIS A 28 2.744 -1.481 4.248 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.684 -1.893 5.169 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.177 -1.928 3.046 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.643 -2.557 4.549 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.359 -2.593 3.260 1.00 0.00 N ATOM 0 H HIS A 28 -0.279 0.911 4.086 1.00 0.00 H new ATOM 0 HA HIS A 28 2.118 1.108 5.613 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.185 -1.017 5.608 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.722 -0.936 3.920 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.645 -1.713 6.172 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.684 -1.788 2.095 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.512 -2.996 5.017 1.00 0.00 H new ATOM 404 N MET A 29 2.329 1.350 2.342 1.00 0.00 N ATOM 405 CA MET A 29 3.218 1.716 1.245 1.00 0.00 C ATOM 406 C MET A 29 3.958 3.013 1.555 1.00 0.00 C ATOM 407 O MET A 29 5.139 3.155 1.242 1.00 0.00 O ATOM 408 CB MET A 29 2.425 1.866 -0.055 1.00 0.00 C ATOM 409 CG MET A 29 1.928 0.545 -0.619 1.00 0.00 C ATOM 410 SD MET A 29 3.098 -0.205 -1.767 1.00 0.00 S ATOM 411 CE MET A 29 3.702 -1.578 -0.787 1.00 0.00 C ATOM 0 H MET A 29 1.353 1.228 2.071 1.00 0.00 H new ATOM 0 HA MET A 29 3.952 0.919 1.124 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.571 2.520 0.123 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.052 2.356 -0.799 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.736 -0.147 0.201 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.978 0.707 -1.128 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.756 -1.747 -1.008 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.586 -1.348 0.272 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.132 -2.475 -1.028 1.00 0.00 H new ATOM 421 N ASN A 30 3.255 3.957 2.173 1.00 0.00 N ATOM 422 CA ASN A 30 3.846 5.243 2.525 1.00 0.00 C ATOM 423 C ASN A 30 5.103 5.052 3.368 1.00 0.00 C ATOM 424 O ASN A 30 6.125 5.698 3.133 1.00 0.00 O ATOM 425 CB ASN A 30 2.834 6.103 3.285 1.00 0.00 C ATOM 426 CG ASN A 30 2.002 6.970 2.360 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.531 7.827 1.652 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.692 6.751 2.363 1.00 0.00 N ATOM 0 H ASN A 30 2.276 3.855 2.440 1.00 0.00 H new ATOM 0 HA ASN A 30 4.123 5.752 1.602 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.174 5.457 3.864 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.362 6.738 3.996 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.081 7.304 1.762 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.297 6.030 2.966 1.00 0.00 H new ATOM 435 N ARG A 31 5.020 4.161 4.350 1.00 0.00 N ATOM 436 CA ARG A 31 6.150 3.885 5.229 1.00 0.00 C ATOM 437 C ARG A 31 7.415 3.616 4.420 1.00 0.00 C ATOM 438 O ARG A 31 8.528 3.854 4.891 1.00 0.00 O ATOM 439 CB ARG A 31 5.842 2.686 6.129 1.00 0.00 C ATOM 440 CG ARG A 31 4.621 2.885 7.012 1.00 0.00 C ATOM 441 CD ARG A 31 4.144 1.569 7.606 1.00 0.00 C ATOM 442 NE ARG A 31 4.795 1.276 8.880 1.00 0.00 N ATOM 443 CZ ARG A 31 4.778 0.078 9.455 1.00 0.00 C ATOM 444 NH1 ARG A 31 4.147 -0.932 8.873 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.395 -0.110 10.615 1.00 0.00 N ATOM 0 H ARG A 31 4.182 3.618 4.557 1.00 0.00 H new ATOM 0 HA ARG A 31 6.318 4.764 5.851 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.690 1.805 5.506 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.707 2.484 6.760 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.861 3.582 7.815 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.818 3.335 6.428 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.064 1.607 7.751 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.343 0.760 6.903 1.00 0.00 H new ATOM 0 HE ARG A 31 5.289 2.032 9.354 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.673 -0.791 7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.136 -1.850 9.317 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.882 0.665 11.065 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.382 -1.029 11.056 1.00 0.00 H new