USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 173 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 144:sc= 2.13 USER MOD Set 1.2: A 15 CYS SG : rot -49:sc= 1.36 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.0905 K(o=3.2,f=-1.6) USER MOD Set 1.4: A 29 MET CE :methyl 155:sc= -0.405 (180deg=-0.366) USER MOD Set 2.1: A 19 THR OG1 : rot 140:sc= 0.124 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.165 K(o=0.29,f=-0.25) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 1.21 (180deg=1.17) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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= 1.14 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.941 -5.998 -3.329 1.00 0.00 N ATOM 91 CA PRO A 9 -5.441 -5.519 -4.623 1.00 0.00 C ATOM 92 C PRO A 9 -4.199 -4.617 -4.538 1.00 0.00 C ATOM 93 O PRO A 9 -3.313 -4.729 -5.388 1.00 0.00 O ATOM 94 CB PRO A 9 -6.617 -4.778 -5.266 1.00 0.00 C ATOM 95 CG PRO A 9 -7.409 -4.296 -4.057 1.00 0.00 C ATOM 96 CD PRO A 9 -7.268 -5.460 -3.085 1.00 0.00 C ATOM 0 HA PRO A 9 -5.098 -6.369 -5.213 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.282 -3.948 -5.888 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.210 -5.434 -5.903 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.001 -3.373 -3.646 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.452 -4.100 -4.307 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.375 -5.127 -2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.037 -6.213 -3.258 1.00 0.00 H new ATOM 104 N PHE A 10 -4.102 -3.737 -3.530 1.00 0.00 N ATOM 105 CA PHE A 10 -3.016 -2.759 -3.397 1.00 0.00 C ATOM 106 C PHE A 10 -2.176 -3.062 -2.165 1.00 0.00 C ATOM 107 O PHE A 10 -2.444 -2.591 -1.061 1.00 0.00 O ATOM 108 CB PHE A 10 -3.577 -1.333 -3.436 1.00 0.00 C ATOM 109 CG PHE A 10 -4.428 -1.066 -4.657 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.812 -0.871 -5.907 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.831 -1.091 -4.566 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.596 -0.708 -7.060 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.618 -0.937 -5.721 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.000 -0.741 -6.969 1.00 0.00 C ATOM 0 H PHE A 10 -4.786 -3.685 -2.775 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.338 -2.838 -4.246 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.172 -1.158 -2.540 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.751 -0.623 -3.414 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.735 -0.847 -5.979 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.306 -1.229 -3.606 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.121 -0.557 -8.018 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.695 -0.969 -5.650 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.602 -0.616 -7.857 1.00 0.00 H new ATOM 124 N LYS A 11 -1.147 -3.870 -2.404 1.00 0.00 N ATOM 125 CA LYS A 11 -0.110 -4.291 -1.459 1.00 0.00 C ATOM 126 C LYS A 11 1.099 -3.353 -1.595 1.00 0.00 C ATOM 127 O LYS A 11 1.663 -3.211 -2.682 1.00 0.00 O ATOM 128 CB LYS A 11 0.195 -5.781 -1.740 1.00 0.00 C ATOM 129 CG LYS A 11 0.977 -6.560 -0.669 1.00 0.00 C ATOM 130 CD LYS A 11 2.389 -6.020 -0.423 1.00 0.00 C ATOM 131 CE LYS A 11 3.286 -7.039 0.279 1.00 0.00 C ATOM 132 NZ LYS A 11 4.635 -6.463 0.505 1.00 0.00 N ATOM 0 H LYS A 11 -1.003 -4.278 -3.328 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.424 -4.217 -0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.753 -6.293 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.754 -5.840 -2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.419 -6.533 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.045 -7.605 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.839 -5.738 -1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.329 -5.115 0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.842 -7.330 1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.365 -7.943 -0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.316 -7.230 0.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.926 -5.922 -0.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.609 -5.832 1.332 1.00 0.00 H new ATOM 146 N CYS A 12 1.472 -2.718 -0.487 1.00 0.00 N ATOM 147 CA CYS A 12 2.621 -1.825 -0.326 1.00 0.00 C ATOM 148 C CYS A 12 3.935 -2.428 -0.865 1.00 0.00 C ATOM 149 O CYS A 12 4.283 -3.584 -0.601 1.00 0.00 O ATOM 150 CB CYS A 12 2.703 -1.482 1.169 1.00 0.00 C ATOM 151 SG CYS A 12 4.079 -0.360 1.567 1.00 0.00 S ATOM 0 H CYS A 12 0.946 -2.819 0.381 1.00 0.00 H new ATOM 0 HA CYS A 12 2.482 -0.923 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.765 -1.023 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.815 -2.403 1.742 1.00 0.00 H new ATOM 0 HG CYS A 12 3.716 0.453 2.514 1.00 0.00 H new ATOM 156 N SER A 13 4.696 -1.624 -1.610 1.00 0.00 N ATOM 157 CA SER A 13 5.992 -2.014 -2.188 1.00 0.00 C ATOM 158 C SER A 13 7.124 -2.094 -1.148 1.00 0.00 C ATOM 159 O SER A 13 8.246 -2.472 -1.490 1.00 0.00 O ATOM 160 CB SER A 13 6.387 -1.030 -3.298 1.00 0.00 C ATOM 161 OG SER A 13 5.382 -0.960 -4.299 1.00 0.00 O ATOM 0 H SER A 13 4.428 -0.666 -1.835 1.00 0.00 H new ATOM 0 HA SER A 13 5.860 -3.017 -2.594 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.549 -0.040 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.330 -1.342 -3.746 1.00 0.00 H new ATOM 0 HG SER A 13 5.656 -0.326 -4.994 1.00 0.00 H new ATOM 167 N LEU A 14 6.846 -1.719 0.106 1.00 0.00 N ATOM 168 CA LEU A 14 7.840 -1.500 1.166 1.00 0.00 C ATOM 169 C LEU A 14 7.593 -2.368 2.407 1.00 0.00 C ATOM 170 O LEU A 14 8.547 -2.858 3.016 1.00 0.00 O ATOM 171 CB LEU A 14 7.797 -0.008 1.557 1.00 0.00 C ATOM 172 CG LEU A 14 7.928 0.966 0.368 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.605 2.395 0.786 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.326 0.924 -0.245 1.00 0.00 C ATOM 0 H LEU A 14 5.891 -1.554 0.423 1.00 0.00 H new ATOM 0 HA LEU A 14 8.819 -1.785 0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.859 0.193 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.600 0.193 2.266 1.00 0.00 H new ATOM 0 HG LEU A 14 7.207 0.641 -0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.706 3.057 -0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.583 2.442 1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.294 2.710 1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.379 1.623 -1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.062 1.202 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.536 -0.084 -0.603 1.00 0.00 H new ATOM 186 N CYS A 15 6.320 -2.550 2.766 1.00 0.00 N ATOM 187 CA CYS A 15 5.876 -3.310 3.940 1.00 0.00 C ATOM 188 C CYS A 15 4.721 -4.291 3.651 1.00 0.00 C ATOM 189 O CYS A 15 4.330 -4.511 2.502 1.00 0.00 O ATOM 190 CB CYS A 15 5.594 -2.322 5.083 1.00 0.00 C ATOM 191 SG CYS A 15 3.993 -1.512 4.932 1.00 0.00 S ATOM 0 H CYS A 15 5.544 -2.160 2.231 1.00 0.00 H new ATOM 0 HA CYS A 15 6.678 -3.979 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.639 -2.853 6.034 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.378 -1.565 5.103 1.00 0.00 H new ATOM 0 HG CYS A 15 3.856 -1.043 3.727 1.00 0.00 H new ATOM 196 N GLU A 16 4.200 -4.930 4.700 1.00 0.00 N ATOM 197 CA GLU A 16 3.112 -5.920 4.634 1.00 0.00 C ATOM 198 C GLU A 16 1.705 -5.292 4.656 1.00 0.00 C ATOM 199 O GLU A 16 0.695 -5.998 4.713 1.00 0.00 O ATOM 200 CB GLU A 16 3.343 -6.987 5.725 1.00 0.00 C ATOM 201 CG GLU A 16 2.711 -8.350 5.412 1.00 0.00 C ATOM 202 CD GLU A 16 3.116 -9.398 6.468 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.450 -9.491 7.529 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.101 -10.144 6.244 1.00 0.00 O ATOM 0 H GLU A 16 4.531 -4.771 5.652 1.00 0.00 H new ATOM 0 HA GLU A 16 3.143 -6.413 3.662 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.416 -7.120 5.867 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.940 -6.620 6.669 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.625 -8.255 5.386 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.026 -8.683 4.423 1.00 0.00 H new ATOM 211 N TYR A 17 1.616 -3.963 4.565 1.00 0.00 N ATOM 212 CA TYR A 17 0.345 -3.257 4.394 1.00 0.00 C ATOM 213 C TYR A 17 -0.331 -3.585 3.059 1.00 0.00 C ATOM 214 O TYR A 17 0.319 -3.627 2.009 1.00 0.00 O ATOM 215 CB TYR A 17 0.608 -1.757 4.492 1.00 0.00 C ATOM 216 CG TYR A 17 -0.613 -0.860 4.327 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.366 -0.474 5.453 1.00 0.00 C ATOM 218 CD2 TYR A 17 -0.961 -0.369 3.052 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.446 0.419 5.305 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.036 0.528 2.899 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.782 0.925 4.030 1.00 0.00 C ATOM 222 OH TYR A 17 -3.809 1.810 3.907 1.00 0.00 O ATOM 0 H TYR A 17 2.426 -3.345 4.608 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.337 -3.583 5.179 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.061 -1.549 5.461 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.341 -1.485 3.733 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.116 -0.862 6.429 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.398 -0.683 2.185 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.019 0.718 6.170 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.289 0.910 1.921 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.912 2.063 2.966 1.00 0.00 H new ATOM 232 N ALA A 18 -1.653 -3.755 3.088 1.00 0.00 N ATOM 233 CA ALA A 18 -2.466 -3.844 1.882 1.00 0.00 C ATOM 234 C ALA A 18 -3.891 -3.310 2.094 1.00 0.00 C ATOM 235 O ALA A 18 -4.437 -3.367 3.200 1.00 0.00 O ATOM 236 CB ALA A 18 -2.472 -5.286 1.366 1.00 0.00 C ATOM 0 H ALA A 18 -2.189 -3.835 3.952 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.016 -3.202 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.081 -5.347 0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.452 -5.595 1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.887 -5.944 2.130 1.00 0.00 H new ATOM 242 N THR A 19 -4.493 -2.792 1.023 1.00 0.00 N ATOM 243 CA THR A 19 -5.803 -2.123 1.035 1.00 0.00 C ATOM 244 C THR A 19 -6.594 -2.371 -0.257 1.00 0.00 C ATOM 245 O THR A 19 -6.049 -2.848 -1.259 1.00 0.00 O ATOM 246 CB THR A 19 -5.603 -0.621 1.301 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.847 0.039 1.446 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.790 0.061 0.213 1.00 0.00 C ATOM 0 H THR A 19 -4.074 -2.825 0.094 1.00 0.00 H new ATOM 0 HA THR A 19 -6.403 -2.550 1.839 1.00 0.00 H new ATOM 0 HB THR A 19 -5.042 -0.548 2.233 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.785 0.699 2.168 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.679 1.119 0.451 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.805 -0.402 0.150 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.302 -0.044 -0.744 1.00 0.00 H new ATOM 256 N ARG A 20 -7.898 -2.060 -0.235 1.00 0.00 N ATOM 257 CA ARG A 20 -8.866 -2.285 -1.325 1.00 0.00 C ATOM 258 C ARG A 20 -8.981 -1.153 -2.347 1.00 0.00 C ATOM 259 O ARG A 20 -9.607 -1.369 -3.385 1.00 0.00 O ATOM 260 CB ARG A 20 -10.238 -2.653 -0.721 1.00 0.00 C ATOM 261 CG ARG A 20 -10.339 -4.166 -0.479 1.00 0.00 C ATOM 262 CD ARG A 20 -10.552 -4.977 -1.774 1.00 0.00 C ATOM 263 NE ARG A 20 -11.948 -4.916 -2.255 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.451 -4.208 -3.255 1.00 0.00 C ATOM 265 NH1 ARG A 20 -11.773 -3.311 -3.918 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.688 -4.392 -3.616 1.00 0.00 N ATOM 0 H ARG A 20 -8.329 -1.624 0.580 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.475 -3.116 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.382 -2.119 0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.034 -2.334 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.429 -4.510 0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.164 -4.363 0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.887 -4.598 -2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.277 -6.017 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.615 -5.498 -1.748 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.800 -3.124 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.216 -2.797 -4.680 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.265 -5.079 -3.129 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.081 -3.850 -4.385 1.00 0.00 H new ATOM 280 N SER A 21 -8.369 0.002 -2.090 1.00 0.00 N ATOM 281 CA SER A 21 -8.367 1.167 -2.991 1.00 0.00 C ATOM 282 C SER A 21 -6.967 1.753 -3.188 1.00 0.00 C ATOM 283 O SER A 21 -6.211 1.924 -2.228 1.00 0.00 O ATOM 284 CB SER A 21 -9.317 2.247 -2.461 1.00 0.00 C ATOM 285 OG SER A 21 -9.287 3.384 -3.309 1.00 0.00 O ATOM 0 H SER A 21 -7.846 0.164 -1.229 1.00 0.00 H new ATOM 0 HA SER A 21 -8.712 0.819 -3.965 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.332 1.853 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.028 2.531 -1.449 1.00 0.00 H new ATOM 0 HG SER A 21 -9.898 4.067 -2.962 1.00 0.00 H new ATOM 291 N LYS A 22 -6.632 2.125 -4.429 1.00 0.00 N ATOM 292 CA LYS A 22 -5.341 2.741 -4.778 1.00 0.00 C ATOM 293 C LYS A 22 -5.112 4.073 -4.057 1.00 0.00 C ATOM 294 O LYS A 22 -3.980 4.374 -3.685 1.00 0.00 O ATOM 295 CB LYS A 22 -5.208 2.864 -6.308 1.00 0.00 C ATOM 296 CG LYS A 22 -6.210 3.825 -6.975 1.00 0.00 C ATOM 297 CD LYS A 22 -6.028 3.909 -8.499 1.00 0.00 C ATOM 298 CE LYS A 22 -6.327 2.579 -9.208 1.00 0.00 C ATOM 299 NZ LYS A 22 -6.209 2.710 -10.684 1.00 0.00 N ATOM 0 H LYS A 22 -7.254 2.007 -5.229 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.547 2.083 -4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.197 3.197 -6.544 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.329 1.874 -6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.225 3.497 -6.752 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.095 4.820 -6.544 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.684 4.683 -8.897 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.005 4.213 -8.722 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.637 1.813 -8.853 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.332 2.246 -8.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.417 1.795 -11.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.885 3.423 -11.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.242 3.004 -10.930 1.00 0.00 H new ATOM 313 N SER A 23 -6.180 4.823 -3.776 1.00 0.00 N ATOM 314 CA SER A 23 -6.132 6.092 -3.033 1.00 0.00 C ATOM 315 C SER A 23 -5.752 5.901 -1.560 1.00 0.00 C ATOM 316 O SER A 23 -5.078 6.760 -0.986 1.00 0.00 O ATOM 317 CB SER A 23 -7.487 6.802 -3.122 1.00 0.00 C ATOM 318 OG SER A 23 -7.825 7.047 -4.480 1.00 0.00 O ATOM 0 H SER A 23 -7.124 4.563 -4.063 1.00 0.00 H new ATOM 0 HA SER A 23 -5.355 6.701 -3.495 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.258 6.190 -2.653 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.449 7.743 -2.574 1.00 0.00 H new ATOM 0 HG SER A 23 -8.693 7.499 -4.525 1.00 0.00 H new ATOM 324 N ASN A 24 -6.115 4.762 -0.956 1.00 0.00 N ATOM 325 CA ASN A 24 -5.716 4.408 0.409 1.00 0.00 C ATOM 326 C ASN A 24 -4.222 4.049 0.455 1.00 0.00 C ATOM 327 O ASN A 24 -3.484 4.582 1.285 1.00 0.00 O ATOM 328 CB ASN A 24 -6.570 3.236 0.923 1.00 0.00 C ATOM 329 CG ASN A 24 -8.046 3.528 1.124 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.525 4.654 1.078 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.815 2.491 1.360 1.00 0.00 N ATOM 0 H ASN A 24 -6.698 4.056 -1.406 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.881 5.269 1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.476 2.408 0.220 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.154 2.898 1.872 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.816 2.621 1.506 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.412 1.555 1.397 1.00 0.00 H new ATOM 338 N LEU A 25 -3.748 3.192 -0.462 1.00 0.00 N ATOM 339 CA LEU A 25 -2.326 2.839 -0.523 1.00 0.00 C ATOM 340 C LEU A 25 -1.457 4.057 -0.834 1.00 0.00 C ATOM 341 O LEU A 25 -0.439 4.263 -0.187 1.00 0.00 O ATOM 342 CB LEU A 25 -2.064 1.699 -1.526 1.00 0.00 C ATOM 343 CG LEU A 25 -0.574 1.323 -1.616 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.031 0.956 -0.259 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.325 0.169 -2.578 1.00 0.00 C ATOM 0 H LEU A 25 -4.326 2.734 -1.166 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.045 2.477 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.640 0.821 -1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.420 1.998 -2.512 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.085 2.223 -1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.083 0.700 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.056 1.804 0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.502 0.101 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.741 -0.058 -2.606 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.875 -0.710 -2.242 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.663 0.448 -3.576 1.00 0.00 H new ATOM 357 N LYS A 26 -1.886 4.906 -1.763 1.00 0.00 N ATOM 358 CA LYS A 26 -1.211 6.175 -2.099 1.00 0.00 C ATOM 359 C LYS A 26 -0.975 7.044 -0.859 1.00 0.00 C ATOM 360 O LYS A 26 0.094 7.635 -0.715 1.00 0.00 O ATOM 361 CB LYS A 26 -2.037 6.891 -3.184 1.00 0.00 C ATOM 362 CG LYS A 26 -1.483 8.243 -3.677 1.00 0.00 C ATOM 363 CD LYS A 26 -1.908 9.495 -2.882 1.00 0.00 C ATOM 364 CE LYS A 26 -3.432 9.698 -2.864 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.804 10.992 -2.231 1.00 0.00 N ATOM 0 H LYS A 26 -2.725 4.737 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.215 5.971 -2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.128 6.224 -4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.043 7.053 -2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.394 8.188 -3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.788 8.378 -4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.545 9.410 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.434 10.375 -3.317 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.816 9.667 -3.884 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.903 8.878 -2.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.839 11.096 -2.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.459 11.011 -1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.375 11.775 -2.764 1.00 0.00 H new ATOM 379 N ALA A 27 -1.929 7.077 0.073 1.00 0.00 N ATOM 380 CA ALA A 27 -1.801 7.820 1.328 1.00 0.00 C ATOM 381 C ALA A 27 -0.815 7.141 2.297 1.00 0.00 C ATOM 382 O ALA A 27 0.015 7.809 2.913 1.00 0.00 O ATOM 383 CB ALA A 27 -3.196 7.972 1.945 1.00 0.00 C ATOM 0 H ALA A 27 -2.818 6.586 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.386 8.807 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.121 8.524 2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.842 8.515 1.255 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.618 6.986 2.137 1.00 0.00 H new ATOM 389 N HIS A 28 -0.834 5.808 2.365 1.00 0.00 N ATOM 390 CA HIS A 28 0.113 5.007 3.144 1.00 0.00 C ATOM 391 C HIS A 28 1.559 5.117 2.609 1.00 0.00 C ATOM 392 O HIS A 28 2.515 5.203 3.380 1.00 0.00 O ATOM 393 CB HIS A 28 -0.410 3.568 3.158 1.00 0.00 C ATOM 394 CG HIS A 28 0.571 2.599 3.744 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.694 2.266 5.069 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.534 1.920 3.054 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.709 1.401 5.187 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.269 1.156 3.977 1.00 0.00 N ATOM 0 H HIS A 28 -1.523 5.243 1.869 1.00 0.00 H new ATOM 0 HA HIS A 28 0.175 5.385 4.165 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.338 3.529 3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.650 3.264 2.139 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.114 2.616 5.831 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.701 1.962 1.988 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.036 0.960 6.117 1.00 0.00 H new ATOM 406 N MET A 29 1.736 5.192 1.288 1.00 0.00 N ATOM 407 CA MET A 29 3.031 5.409 0.629 1.00 0.00 C ATOM 408 C MET A 29 3.584 6.815 0.924 1.00 0.00 C ATOM 409 O MET A 29 4.796 6.987 1.063 1.00 0.00 O ATOM 410 CB MET A 29 2.884 5.186 -0.886 1.00 0.00 C ATOM 411 CG MET A 29 2.366 3.791 -1.282 1.00 0.00 C ATOM 412 SD MET A 29 3.523 2.663 -2.095 1.00 0.00 S ATOM 413 CE MET A 29 4.532 2.286 -0.658 1.00 0.00 C ATOM 0 H MET A 29 0.964 5.101 0.628 1.00 0.00 H new ATOM 0 HA MET A 29 3.747 4.690 1.028 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.205 5.938 -1.286 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.853 5.347 -1.359 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.998 3.301 -0.380 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.510 3.926 -1.943 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.008 1.315 -0.793 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.298 3.053 -0.540 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.903 2.261 0.232 1.00 0.00 H new ATOM 423 N ASN A 30 2.713 7.815 1.116 1.00 0.00 N ATOM 424 CA ASN A 30 3.119 9.148 1.575 1.00 0.00 C ATOM 425 C ASN A 30 3.579 9.163 3.051 1.00 0.00 C ATOM 426 O ASN A 30 4.437 9.979 3.397 1.00 0.00 O ATOM 427 CB ASN A 30 2.008 10.177 1.298 1.00 0.00 C ATOM 428 CG ASN A 30 2.069 10.733 -0.117 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.632 11.789 -0.367 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.513 10.050 -1.089 1.00 0.00 N ATOM 0 H ASN A 30 1.710 7.722 0.958 1.00 0.00 H new ATOM 0 HA ASN A 30 3.997 9.437 0.997 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.036 9.710 1.460 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.091 10.997 2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.552 10.401 -2.046 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.042 9.168 -0.888 1.00 0.00 H new