USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 194 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 165:sc= -0.676 USER MOD Set 1.2: A 16 CYS SG : rot -52:sc= -0.626 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.483 K(o=-4.5,f=-6.9) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.69! C(o=-4.5!,f=-7.8!) USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= -1.26 (180deg=-2.18) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.15 USER MOD Single : A 23 ASN : amide:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.0085) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.438 X(o=-0.44,f=-0.31) USER MOD Single : A 31 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.799) USER MOD Single : A 32 MET CE :methyl -165:sc= -0.641 (180deg=-1.31) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.727 -8.034 -4.836 1.00 0.00 N ATOM 82 CA LYS A 9 -7.347 -6.721 -4.964 1.00 0.00 C ATOM 83 C LYS A 9 -6.739 -5.943 -6.126 1.00 0.00 C ATOM 84 O LYS A 9 -5.587 -6.150 -6.508 1.00 0.00 O ATOM 85 CB LYS A 9 -7.182 -5.928 -3.665 1.00 0.00 C ATOM 86 CG LYS A 9 -7.771 -6.623 -2.450 1.00 0.00 C ATOM 87 CD LYS A 9 -9.289 -6.672 -2.516 1.00 0.00 C ATOM 88 CE LYS A 9 -9.914 -5.443 -1.873 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.109 -4.341 -2.856 1.00 0.00 N ATOM 0 HA LYS A 9 -8.409 -6.866 -5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.121 -5.748 -3.491 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.656 -4.953 -3.781 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.376 -7.637 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.462 -6.100 -1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.607 -6.741 -3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.648 -7.570 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.875 -5.712 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.277 -5.095 -1.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.807 -3.665 -2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.204 -3.853 -3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.452 -4.735 -3.755 1.00 0.00 H new ATOM 103 N PRO A 10 -7.529 -5.025 -6.703 1.00 0.00 N ATOM 104 CA PRO A 10 -7.088 -4.196 -7.829 1.00 0.00 C ATOM 105 C PRO A 10 -6.034 -3.174 -7.419 1.00 0.00 C ATOM 106 O PRO A 10 -5.523 -2.426 -8.253 1.00 0.00 O ATOM 107 CB PRO A 10 -8.372 -3.491 -8.274 1.00 0.00 C ATOM 108 CG PRO A 10 -9.232 -3.466 -7.058 1.00 0.00 C ATOM 109 CD PRO A 10 -8.913 -4.725 -6.300 1.00 0.00 C ATOM 0 HA PRO A 10 -6.618 -4.790 -8.613 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.166 -2.483 -8.634 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.856 -4.028 -9.090 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.026 -2.583 -6.453 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.288 -3.429 -7.327 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.995 -4.577 -5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.593 -5.535 -6.563 1.00 0.00 H new ATOM 117 N TYR A 11 -5.714 -3.146 -6.130 1.00 0.00 N ATOM 118 CA TYR A 11 -4.721 -2.213 -5.609 1.00 0.00 C ATOM 119 C TYR A 11 -3.558 -2.960 -4.963 1.00 0.00 C ATOM 120 O TYR A 11 -3.663 -3.437 -3.834 1.00 0.00 O ATOM 121 CB TYR A 11 -5.363 -1.269 -4.592 1.00 0.00 C ATOM 122 CG TYR A 11 -6.537 -0.491 -5.144 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.362 0.443 -6.157 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.821 -0.691 -4.652 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.431 1.157 -6.663 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.896 0.016 -5.154 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.696 0.939 -6.159 1.00 0.00 C ATOM 128 OH TYR A 11 -9.764 1.647 -6.661 1.00 0.00 O ATOM 0 H TYR A 11 -6.127 -3.758 -5.427 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.335 -1.629 -6.444 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.695 -1.848 -3.730 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.609 -0.568 -4.234 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.373 0.614 -6.556 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.981 -1.412 -3.864 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.277 1.882 -7.449 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.888 -0.153 -4.762 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.584 1.374 -6.199 1.00 0.00 H new ATOM 138 N SER A 12 -2.449 -3.056 -5.690 1.00 0.00 N ATOM 139 CA SER A 12 -1.266 -3.747 -5.190 1.00 0.00 C ATOM 140 C SER A 12 -0.031 -2.858 -5.302 1.00 0.00 C ATOM 141 O SER A 12 -0.001 -1.911 -6.088 1.00 0.00 O ATOM 142 CB SER A 12 -1.044 -5.047 -5.965 1.00 0.00 C ATOM 143 OG SER A 12 -0.065 -5.855 -5.334 1.00 0.00 O ATOM 0 H SER A 12 -2.345 -2.664 -6.626 1.00 0.00 H new ATOM 0 HA SER A 12 -1.429 -3.982 -4.138 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.983 -5.596 -6.037 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.730 -4.818 -6.983 1.00 0.00 H new ATOM 0 HG SER A 12 0.058 -6.681 -5.847 1.00 0.00 H new ATOM 149 N CYS A 13 0.989 -3.171 -4.508 1.00 0.00 N ATOM 150 CA CYS A 13 2.228 -2.402 -4.516 1.00 0.00 C ATOM 151 C CYS A 13 3.383 -3.238 -5.059 1.00 0.00 C ATOM 152 O CYS A 13 3.693 -4.305 -4.531 1.00 0.00 O ATOM 153 CB CYS A 13 2.557 -1.913 -3.104 1.00 0.00 C ATOM 154 SG CYS A 13 3.836 -0.618 -3.046 1.00 0.00 S ATOM 0 H CYS A 13 0.981 -3.952 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 13 2.088 -1.540 -5.169 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.647 -1.531 -2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.887 -2.762 -2.505 1.00 0.00 H new ATOM 0 HG CYS A 13 3.828 -0.052 -1.875 1.00 0.00 H new ATOM 159 N ALA A 14 4.016 -2.744 -6.118 1.00 0.00 N ATOM 160 CA ALA A 14 5.138 -3.443 -6.732 1.00 0.00 C ATOM 161 C ALA A 14 6.450 -3.088 -6.041 1.00 0.00 C ATOM 162 O ALA A 14 7.522 -3.188 -6.637 1.00 0.00 O ATOM 163 CB ALA A 14 5.216 -3.116 -8.216 1.00 0.00 C ATOM 0 H ALA A 14 3.771 -1.862 -6.568 1.00 0.00 H new ATOM 0 HA ALA A 14 4.974 -4.514 -6.615 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.059 -3.645 -8.661 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.293 -3.426 -8.706 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.352 -2.042 -8.345 1.00 0.00 H new ATOM 169 N GLU A 15 6.357 -2.674 -4.781 1.00 0.00 N ATOM 170 CA GLU A 15 7.538 -2.303 -4.011 1.00 0.00 C ATOM 171 C GLU A 15 7.674 -3.178 -2.768 1.00 0.00 C ATOM 172 O GLU A 15 8.776 -3.584 -2.398 1.00 0.00 O ATOM 173 CB GLU A 15 7.468 -0.829 -3.605 1.00 0.00 C ATOM 174 CG GLU A 15 8.555 -0.414 -2.628 1.00 0.00 C ATOM 175 CD GLU A 15 9.809 0.078 -3.325 1.00 0.00 C ATOM 176 OE1 GLU A 15 10.518 -0.755 -3.927 1.00 0.00 O ATOM 177 OE2 GLU A 15 10.080 1.296 -3.269 1.00 0.00 O ATOM 0 H GLU A 15 5.477 -2.587 -4.273 1.00 0.00 H new ATOM 0 HA GLU A 15 8.414 -2.458 -4.641 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.540 -0.211 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.494 -0.630 -3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.173 0.373 -1.978 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.807 -1.261 -1.990 1.00 0.00 H new ATOM 184 N CYS A 16 6.546 -3.464 -2.127 1.00 0.00 N ATOM 185 CA CYS A 16 6.536 -4.290 -0.926 1.00 0.00 C ATOM 186 C CYS A 16 5.528 -5.428 -1.056 1.00 0.00 C ATOM 187 O CYS A 16 5.424 -6.284 -0.176 1.00 0.00 O ATOM 188 CB CYS A 16 6.205 -3.438 0.301 1.00 0.00 C ATOM 189 SG CYS A 16 4.549 -2.681 0.255 1.00 0.00 S ATOM 0 H CYS A 16 5.626 -3.135 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 16 7.530 -4.721 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.284 -4.059 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.951 -2.649 0.394 1.00 0.00 H new ATOM 0 HG CYS A 16 4.395 -2.043 -0.867 1.00 0.00 H new ATOM 194 N LYS A 17 4.788 -5.432 -2.159 1.00 0.00 N ATOM 195 CA LYS A 17 3.789 -6.465 -2.407 1.00 0.00 C ATOM 196 C LYS A 17 2.676 -6.406 -1.366 1.00 0.00 C ATOM 197 O LYS A 17 2.371 -7.404 -0.713 1.00 0.00 O ATOM 198 CB LYS A 17 4.442 -7.849 -2.393 1.00 0.00 C ATOM 199 CG LYS A 17 5.532 -8.018 -3.437 1.00 0.00 C ATOM 200 CD LYS A 17 4.951 -8.122 -4.837 1.00 0.00 C ATOM 201 CE LYS A 17 4.301 -9.477 -5.072 1.00 0.00 C ATOM 202 NZ LYS A 17 5.275 -10.478 -5.589 1.00 0.00 N ATOM 0 H LYS A 17 4.861 -4.731 -2.896 1.00 0.00 H new ATOM 0 HA LYS A 17 3.353 -6.286 -3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.865 -8.032 -1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.674 -8.605 -2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.218 -7.172 -3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.113 -8.913 -3.216 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.214 -7.333 -4.986 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.740 -7.963 -5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.869 -9.839 -4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.481 -9.368 -5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.793 -11.388 -5.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.669 -10.145 -6.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.045 -10.601 -4.900 1.00 0.00 H new ATOM 216 N GLU A 18 2.072 -5.231 -1.217 1.00 0.00 N ATOM 217 CA GLU A 18 0.992 -5.044 -0.256 1.00 0.00 C ATOM 218 C GLU A 18 -0.314 -4.695 -0.965 1.00 0.00 C ATOM 219 O GLU A 18 -0.368 -3.764 -1.769 1.00 0.00 O ATOM 220 CB GLU A 18 1.353 -3.942 0.742 1.00 0.00 C ATOM 221 CG GLU A 18 0.519 -3.973 2.012 1.00 0.00 C ATOM 222 CD GLU A 18 1.147 -3.182 3.143 1.00 0.00 C ATOM 223 OE1 GLU A 18 2.379 -3.278 3.321 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.406 -2.466 3.848 1.00 0.00 O ATOM 0 H GLU A 18 2.312 -4.395 -1.749 1.00 0.00 H new ATOM 0 HA GLU A 18 0.853 -5.981 0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.406 -4.034 1.007 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.229 -2.972 0.260 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.473 -3.573 1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.384 -5.007 2.328 1.00 0.00 H new ATOM 231 N THR A 19 -1.365 -5.449 -0.661 1.00 0.00 N ATOM 232 CA THR A 19 -2.670 -5.222 -1.269 1.00 0.00 C ATOM 233 C THR A 19 -3.490 -4.226 -0.457 1.00 0.00 C ATOM 234 O THR A 19 -3.323 -4.114 0.758 1.00 0.00 O ATOM 235 CB THR A 19 -3.464 -6.535 -1.402 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.681 -7.110 -0.109 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.724 -7.528 -2.286 1.00 0.00 C ATOM 0 H THR A 19 -1.338 -6.223 0.003 1.00 0.00 H new ATOM 0 HA THR A 19 -2.488 -4.813 -2.263 1.00 0.00 H new ATOM 0 HB THR A 19 -4.425 -6.307 -1.864 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.188 -7.943 -0.203 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.304 -8.447 -2.365 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.586 -7.099 -3.279 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.751 -7.750 -1.848 1.00 0.00 H new ATOM 245 N PHE A 20 -4.376 -3.504 -1.135 1.00 0.00 N ATOM 246 CA PHE A 20 -5.222 -2.516 -0.475 1.00 0.00 C ATOM 247 C PHE A 20 -6.657 -2.602 -0.985 1.00 0.00 C ATOM 248 O PHE A 20 -6.911 -3.118 -2.074 1.00 0.00 O ATOM 249 CB PHE A 20 -4.671 -1.107 -0.705 1.00 0.00 C ATOM 250 CG PHE A 20 -3.279 -0.914 -0.174 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.178 -1.285 -0.928 1.00 0.00 C ATOM 252 CD2 PHE A 20 -3.072 -0.360 1.079 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.897 -1.109 -0.442 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.793 -0.181 1.571 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.704 -0.555 0.809 1.00 0.00 C ATOM 0 H PHE A 20 -4.527 -3.584 -2.141 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.221 -2.729 0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.677 -0.893 -1.774 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.335 -0.384 -0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.323 -1.717 -1.907 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.920 -0.064 1.678 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.047 -1.404 -1.039 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.646 0.251 2.550 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.297 -0.415 1.190 1.00 0.00 H new ATOM 265 N SER A 21 -7.593 -2.094 -0.190 1.00 0.00 N ATOM 266 CA SER A 21 -9.004 -2.117 -0.558 1.00 0.00 C ATOM 267 C SER A 21 -9.348 -0.941 -1.466 1.00 0.00 C ATOM 268 O SER A 21 -9.944 -1.116 -2.529 1.00 0.00 O ATOM 269 CB SER A 21 -9.880 -2.081 0.696 1.00 0.00 C ATOM 270 OG SER A 21 -9.686 -0.878 1.420 1.00 0.00 O ATOM 0 H SER A 21 -7.400 -1.661 0.713 1.00 0.00 H new ATOM 0 HA SER A 21 -9.197 -3.042 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.929 -2.174 0.414 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.645 -2.934 1.332 1.00 0.00 H new ATOM 0 HG SER A 21 -10.258 -0.879 2.216 1.00 0.00 H new ATOM 276 N ASP A 22 -8.968 0.259 -1.039 1.00 0.00 N ATOM 277 CA ASP A 22 -9.234 1.465 -1.814 1.00 0.00 C ATOM 278 C ASP A 22 -7.952 2.001 -2.443 1.00 0.00 C ATOM 279 O ASP A 22 -6.853 1.567 -2.101 1.00 0.00 O ATOM 280 CB ASP A 22 -9.868 2.538 -0.925 1.00 0.00 C ATOM 281 CG ASP A 22 -10.362 3.730 -1.720 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.345 3.575 -2.474 1.00 0.00 O ATOM 283 OD2 ASP A 22 -9.765 4.819 -1.588 1.00 0.00 O ATOM 0 H ASP A 22 -8.475 0.422 -0.161 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.929 1.208 -2.613 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.701 2.103 -0.373 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.138 2.873 -0.188 1.00 0.00 H new ATOM 288 N ASN A 23 -8.102 2.946 -3.366 1.00 0.00 N ATOM 289 CA ASN A 23 -6.957 3.540 -4.045 1.00 0.00 C ATOM 290 C ASN A 23 -6.253 4.549 -3.143 1.00 0.00 C ATOM 291 O ASN A 23 -5.028 4.544 -3.026 1.00 0.00 O ATOM 292 CB ASN A 23 -7.402 4.220 -5.341 1.00 0.00 C ATOM 293 CG ASN A 23 -6.304 5.066 -5.957 1.00 0.00 C ATOM 294 OD1 ASN A 23 -5.373 4.544 -6.570 1.00 0.00 O ATOM 295 ND2 ASN A 23 -6.408 6.380 -5.796 1.00 0.00 N ATOM 0 H ASN A 23 -9.006 3.316 -3.660 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.254 2.742 -4.285 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.717 3.461 -6.057 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.270 4.847 -5.139 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.699 7.000 -6.188 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.197 6.770 -5.280 1.00 0.00 H new ATOM 302 N ASN A 24 -7.037 5.414 -2.508 1.00 0.00 N ATOM 303 CA ASN A 24 -6.489 6.430 -1.616 1.00 0.00 C ATOM 304 C ASN A 24 -5.374 5.851 -0.752 1.00 0.00 C ATOM 305 O ASN A 24 -4.279 6.409 -0.678 1.00 0.00 O ATOM 306 CB ASN A 24 -7.593 7.005 -0.726 1.00 0.00 C ATOM 307 CG ASN A 24 -8.303 8.179 -1.372 1.00 0.00 C ATOM 308 OD1 ASN A 24 -9.520 8.156 -1.560 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.545 9.214 -1.714 1.00 0.00 N ATOM 0 H ASN A 24 -8.053 5.432 -2.594 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.072 7.229 -2.229 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.319 6.224 -0.502 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.162 7.322 0.224 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.967 10.033 -2.151 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.540 9.190 -1.539 1.00 0.00 H new ATOM 316 N ARG A 25 -5.659 4.729 -0.100 1.00 0.00 N ATOM 317 CA ARG A 25 -4.681 4.074 0.759 1.00 0.00 C ATOM 318 C ARG A 25 -3.414 3.733 -0.020 1.00 0.00 C ATOM 319 O ARG A 25 -2.301 4.000 0.435 1.00 0.00 O ATOM 320 CB ARG A 25 -5.275 2.802 1.368 1.00 0.00 C ATOM 321 CG ARG A 25 -6.596 3.030 2.084 1.00 0.00 C ATOM 322 CD ARG A 25 -7.440 1.765 2.111 1.00 0.00 C ATOM 323 NE ARG A 25 -7.094 0.901 3.236 1.00 0.00 N ATOM 324 CZ ARG A 25 -7.562 1.075 4.468 1.00 0.00 C ATOM 325 NH1 ARG A 25 -8.390 2.076 4.730 1.00 0.00 N ATOM 326 NH2 ARG A 25 -7.201 0.246 5.439 1.00 0.00 N ATOM 0 H ARG A 25 -6.560 4.254 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.420 4.765 1.560 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.422 2.065 0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.559 2.377 2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.405 3.364 3.104 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.148 3.827 1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.495 2.034 2.171 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.303 1.218 1.178 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.458 0.121 3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.669 2.715 3.986 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.748 2.208 5.676 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.564 -0.525 5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.560 0.380 6.384 1.00 0.00 H new ATOM 340 N LEU A 26 -3.591 3.142 -1.197 1.00 0.00 N ATOM 341 CA LEU A 26 -2.462 2.764 -2.040 1.00 0.00 C ATOM 342 C LEU A 26 -1.613 3.982 -2.391 1.00 0.00 C ATOM 343 O LEU A 26 -0.395 3.976 -2.209 1.00 0.00 O ATOM 344 CB LEU A 26 -2.960 2.089 -3.320 1.00 0.00 C ATOM 345 CG LEU A 26 -1.879 1.607 -4.288 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.224 0.338 -3.767 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.468 1.376 -5.672 1.00 0.00 C ATOM 0 H LEU A 26 -4.505 2.914 -1.589 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.843 2.061 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.576 1.235 -3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.607 2.789 -3.848 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.115 2.381 -4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.457 0.010 -4.469 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.767 0.536 -2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.977 -0.443 -3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.685 1.033 -6.348 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.252 0.621 -5.612 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.890 2.308 -6.048 1.00 0.00 H new ATOM 359 N VAL A 27 -2.263 5.026 -2.894 1.00 0.00 N ATOM 360 CA VAL A 27 -1.569 6.252 -3.267 1.00 0.00 C ATOM 361 C VAL A 27 -0.735 6.786 -2.107 1.00 0.00 C ATOM 362 O VAL A 27 0.482 6.928 -2.220 1.00 0.00 O ATOM 363 CB VAL A 27 -2.558 7.343 -3.719 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.822 8.636 -4.033 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.359 6.869 -4.922 1.00 0.00 C ATOM 0 H VAL A 27 -3.270 5.047 -3.053 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.911 6.002 -4.099 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.253 7.540 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.538 9.394 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.298 8.982 -3.142 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.102 8.460 -4.832 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.053 7.652 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.681 6.643 -5.745 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.918 5.972 -4.656 1.00 0.00 H new ATOM 375 N GLN A 28 -1.400 7.080 -0.995 1.00 0.00 N ATOM 376 CA GLN A 28 -0.719 7.599 0.186 1.00 0.00 C ATOM 377 C GLN A 28 0.376 6.644 0.647 1.00 0.00 C ATOM 378 O GLN A 28 1.414 7.071 1.154 1.00 0.00 O ATOM 379 CB GLN A 28 -1.722 7.829 1.319 1.00 0.00 C ATOM 380 CG GLN A 28 -2.627 9.029 1.095 1.00 0.00 C ATOM 381 CD GLN A 28 -3.530 9.308 2.281 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.234 8.420 2.762 1.00 0.00 O ATOM 383 NE2 GLN A 28 -3.514 10.547 2.760 1.00 0.00 N ATOM 0 H GLN A 28 -2.408 6.968 -0.886 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.258 8.550 -0.080 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.337 6.937 1.435 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.177 7.964 2.253 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.015 9.908 0.894 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.239 8.858 0.209 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.915 11.252 2.331 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.101 10.793 3.557 1.00 0.00 H new ATOM 392 N HIS A 29 0.139 5.348 0.468 1.00 0.00 N ATOM 393 CA HIS A 29 1.106 4.331 0.865 1.00 0.00 C ATOM 394 C HIS A 29 2.355 4.399 -0.008 1.00 0.00 C ATOM 395 O HIS A 29 3.478 4.351 0.494 1.00 0.00 O ATOM 396 CB HIS A 29 0.481 2.939 0.774 1.00 0.00 C ATOM 397 CG HIS A 29 1.488 1.831 0.743 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.043 1.286 1.881 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.039 1.165 -0.299 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.893 0.333 1.541 1.00 0.00 C ATOM 401 NE2 HIS A 29 2.909 0.240 0.224 1.00 0.00 N ATOM 0 H HIS A 29 -0.715 4.978 0.050 1.00 0.00 H new ATOM 0 HA HIS A 29 1.395 4.524 1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.183 2.792 1.626 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.135 2.884 -0.124 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.831 1.573 2.836 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.833 1.330 -1.346 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.475 -0.268 2.224 1.00 0.00 H new ATOM 409 N GLN A 30 2.151 4.510 -1.317 1.00 0.00 N ATOM 410 CA GLN A 30 3.262 4.583 -2.259 1.00 0.00 C ATOM 411 C GLN A 30 4.172 5.764 -1.939 1.00 0.00 C ATOM 412 O GLN A 30 5.350 5.768 -2.294 1.00 0.00 O ATOM 413 CB GLN A 30 2.736 4.703 -3.691 1.00 0.00 C ATOM 414 CG GLN A 30 2.045 3.445 -4.193 1.00 0.00 C ATOM 415 CD GLN A 30 2.101 3.311 -5.701 1.00 0.00 C ATOM 416 OE1 GLN A 30 3.161 3.457 -6.310 1.00 0.00 O ATOM 417 NE2 GLN A 30 0.956 3.031 -6.314 1.00 0.00 N ATOM 0 H GLN A 30 1.228 4.551 -1.749 1.00 0.00 H new ATOM 0 HA GLN A 30 3.843 3.666 -2.168 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.036 5.537 -3.744 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.567 4.941 -4.356 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.512 2.572 -3.737 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.004 3.454 -3.871 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.101 2.918 -5.770 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.932 2.929 -7.329 1.00 0.00 H new ATOM 426 N LYS A 31 3.617 6.766 -1.265 1.00 0.00 N ATOM 427 CA LYS A 31 4.378 7.953 -0.895 1.00 0.00 C ATOM 428 C LYS A 31 5.392 7.631 0.198 1.00 0.00 C ATOM 429 O LYS A 31 6.551 8.037 0.122 1.00 0.00 O ATOM 430 CB LYS A 31 3.435 9.061 -0.419 1.00 0.00 C ATOM 431 CG LYS A 31 2.658 9.722 -1.545 1.00 0.00 C ATOM 432 CD LYS A 31 1.494 10.541 -1.012 1.00 0.00 C ATOM 433 CE LYS A 31 1.935 11.938 -0.605 1.00 0.00 C ATOM 434 NZ LYS A 31 2.458 11.971 0.789 1.00 0.00 N ATOM 0 H LYS A 31 2.643 6.779 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 31 4.918 8.297 -1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.731 8.643 0.301 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.015 9.820 0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.324 10.366 -2.119 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.285 8.959 -2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.718 10.611 -1.774 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.053 10.033 -0.154 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.706 12.289 -1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.093 12.625 -0.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.244 12.894 1.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.008 11.217 1.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.488 11.825 0.777 1.00 0.00 H new ATOM 448 N MET A 32 4.948 6.897 1.213 1.00 0.00 N ATOM 449 CA MET A 32 5.818 6.518 2.320 1.00 0.00 C ATOM 450 C MET A 32 7.080 5.830 1.809 1.00 0.00 C ATOM 451 O MET A 32 8.138 5.909 2.433 1.00 0.00 O ATOM 452 CB MET A 32 5.076 5.595 3.288 1.00 0.00 C ATOM 453 CG MET A 32 3.831 6.223 3.893 1.00 0.00 C ATOM 454 SD MET A 32 3.173 5.269 5.275 1.00 0.00 S ATOM 455 CE MET A 32 1.700 4.570 4.532 1.00 0.00 C ATOM 0 H MET A 32 3.991 6.553 1.292 1.00 0.00 H new ATOM 0 HA MET A 32 6.109 7.426 2.847 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.794 4.682 2.763 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.753 5.304 4.091 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.066 7.232 4.232 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.065 6.316 3.123 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.048 4.179 5.314 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.173 5.343 3.973 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.981 3.762 3.857 1.00 0.00 H new ATOM 465 N HIS A 33 6.960 5.155 0.670 1.00 0.00 N ATOM 466 CA HIS A 33 8.092 4.453 0.075 1.00 0.00 C ATOM 467 C HIS A 33 9.147 5.440 -0.414 1.00 0.00 C ATOM 468 O HIS A 33 10.334 5.117 -0.476 1.00 0.00 O ATOM 469 CB HIS A 33 7.621 3.576 -1.086 1.00 0.00 C ATOM 470 CG HIS A 33 7.187 2.206 -0.663 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.882 1.446 0.254 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.120 1.461 -1.037 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.262 0.291 0.425 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.190 0.275 -0.347 1.00 0.00 N ATOM 0 H HIS A 33 6.091 5.079 0.141 1.00 0.00 H new ATOM 0 HA HIS A 33 8.539 3.820 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.792 4.071 -1.592 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.428 3.484 -1.812 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.356 1.746 -1.746 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.578 -0.504 1.084 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.523 -0.493 -0.419 1.00 0.00 H new