USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 Single : A 10 THR OG1 : rot 30:sc= 0.0868 USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0195) USER MOD Single : A 16 SER OG : rot 67:sc= 0.0274 USER MOD Single : A 17 ASN : amide:sc= -0.467 K(o=-0.47,f=-3.6) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0958 (180deg=-0.565) USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -0.0844 (180deg=-0.456) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.447 X(o=-0.45,f=-0.041) USER MOD Single : A 28 LYS NZ :NH3+ 146:sc= -1.95! (180deg=-3.62!) USER MOD Single : A 31 GLN : amide:sc=-0.000579 K(o=-0.00058,f=-0.82) USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= -0.0349 (180deg=-0.318) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N THR A 10 -8.813 2.472 -2.154 1.00 0.00 N ATOM 126 CA THR A 10 -9.097 3.877 -1.893 1.00 0.00 C ATOM 127 C THR A 10 -8.683 4.263 -0.478 1.00 0.00 C ATOM 128 O THR A 10 -8.082 5.315 -0.259 1.00 0.00 O ATOM 129 CB THR A 10 -10.594 4.193 -2.083 1.00 0.00 C ATOM 130 OG1 THR A 10 -11.009 3.824 -3.403 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.870 5.673 -1.856 1.00 0.00 C ATOM 0 HA THR A 10 -8.518 4.458 -2.611 1.00 0.00 H new ATOM 0 HB THR A 10 -11.159 3.618 -1.349 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.471 3.067 -3.715 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.933 5.871 -1.996 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.581 5.946 -0.841 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.294 6.264 -2.568 1.00 0.00 H new ATOM 139 N ALA A 11 -9.012 3.400 0.478 1.00 0.00 N ATOM 140 CA ALA A 11 -8.680 3.638 1.875 1.00 0.00 C ATOM 141 C ALA A 11 -7.181 3.532 2.090 1.00 0.00 C ATOM 142 O ALA A 11 -6.641 4.065 3.058 1.00 0.00 O ATOM 143 CB ALA A 11 -9.418 2.657 2.769 1.00 0.00 C ATOM 0 H ALA A 11 -9.510 2.526 0.308 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.994 4.648 2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.159 2.848 3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.493 2.779 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.133 1.639 2.505 1.00 0.00 H new ATOM 149 N GLY A 12 -6.518 2.827 1.184 1.00 0.00 N ATOM 150 CA GLY A 12 -5.084 2.678 1.275 1.00 0.00 C ATOM 151 C GLY A 12 -4.382 3.529 0.247 1.00 0.00 C ATOM 152 O GLY A 12 -3.160 3.668 0.272 1.00 0.00 O ATOM 0 H GLY A 12 -6.950 2.357 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.749 2.959 2.274 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.814 1.632 1.131 1.00 0.00 H new ATOM 156 N LYS A 13 -5.165 4.093 -0.670 1.00 0.00 N ATOM 157 CA LYS A 13 -4.628 4.955 -1.701 1.00 0.00 C ATOM 158 C LYS A 13 -3.895 6.105 -1.037 1.00 0.00 C ATOM 159 O LYS A 13 -2.806 6.497 -1.451 1.00 0.00 O ATOM 160 CB LYS A 13 -5.760 5.485 -2.584 1.00 0.00 C ATOM 161 CG LYS A 13 -5.402 5.558 -4.059 1.00 0.00 C ATOM 162 CD LYS A 13 -4.031 6.175 -4.267 1.00 0.00 C ATOM 163 CE LYS A 13 -3.792 6.539 -5.724 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.894 5.352 -6.617 1.00 0.00 N ATOM 0 H LYS A 13 -6.176 3.963 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.938 4.395 -2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.634 4.845 -2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.043 6.479 -2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.421 4.557 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.151 6.147 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.936 7.068 -3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.263 5.475 -3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.518 7.290 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.804 6.988 -5.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.642 5.626 -7.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.243 4.611 -6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.868 4.989 -6.602 1.00 0.00 H new ATOM 178 N ILE A 14 -4.520 6.630 0.008 1.00 0.00 N ATOM 179 CA ILE A 14 -3.955 7.711 0.785 1.00 0.00 C ATOM 180 C ILE A 14 -2.591 7.311 1.320 1.00 0.00 C ATOM 181 O ILE A 14 -1.660 8.114 1.355 1.00 0.00 O ATOM 182 CB ILE A 14 -4.863 8.049 1.974 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.366 6.755 2.621 1.00 0.00 C ATOM 184 CG2 ILE A 14 -6.027 8.923 1.528 1.00 0.00 C ATOM 185 CD1 ILE A 14 -5.973 6.950 3.991 1.00 0.00 C ATOM 0 H ILE A 14 -5.433 6.315 0.336 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.862 8.581 0.135 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.290 8.610 2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.109 6.299 1.967 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.536 6.053 2.699 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.660 9.152 2.386 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.644 9.850 1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.612 8.393 0.776 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.305 5.988 4.382 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.227 7.377 4.662 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.825 7.626 3.919 1.00 0.00 H new ATOM 197 N ALA A 15 -2.488 6.054 1.738 1.00 0.00 N ATOM 198 CA ALA A 15 -1.242 5.531 2.279 1.00 0.00 C ATOM 199 C ALA A 15 -0.198 5.384 1.186 1.00 0.00 C ATOM 200 O ALA A 15 0.972 5.696 1.390 1.00 0.00 O ATOM 201 CB ALA A 15 -1.481 4.202 2.974 1.00 0.00 C ATOM 0 H ALA A 15 -3.253 5.380 1.712 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.864 6.242 3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.539 3.825 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.191 4.340 3.790 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.885 3.485 2.259 1.00 0.00 H new ATOM 207 N SER A 16 -0.624 4.892 0.031 1.00 0.00 N ATOM 208 CA SER A 16 0.279 4.733 -1.096 1.00 0.00 C ATOM 209 C SER A 16 0.813 6.095 -1.510 1.00 0.00 C ATOM 210 O SER A 16 1.878 6.205 -2.118 1.00 0.00 O ATOM 211 CB SER A 16 -0.440 4.065 -2.269 1.00 0.00 C ATOM 212 OG SER A 16 -0.908 2.775 -1.915 1.00 0.00 O ATOM 0 H SER A 16 -1.584 4.598 -0.148 1.00 0.00 H new ATOM 0 HA SER A 16 1.111 4.094 -0.800 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.279 4.685 -2.586 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.238 3.988 -3.119 1.00 0.00 H new ATOM 0 HG SER A 16 -1.614 2.857 -1.240 1.00 0.00 H new ATOM 218 N ASN A 17 0.053 7.135 -1.171 1.00 0.00 N ATOM 219 CA ASN A 17 0.437 8.504 -1.489 1.00 0.00 C ATOM 220 C ASN A 17 1.552 8.974 -0.565 1.00 0.00 C ATOM 221 O ASN A 17 2.519 9.596 -1.006 1.00 0.00 O ATOM 222 CB ASN A 17 -0.767 9.442 -1.384 1.00 0.00 C ATOM 223 CG ASN A 17 -1.719 9.298 -2.557 1.00 0.00 C ATOM 224 OD1 ASN A 17 -1.832 8.226 -3.152 1.00 0.00 O ATOM 225 ND2 ASN A 17 -2.407 10.382 -2.898 1.00 0.00 N ATOM 0 H ASN A 17 -0.834 7.052 -0.675 1.00 0.00 H new ATOM 0 HA ASN A 17 0.803 8.524 -2.516 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.303 9.237 -0.457 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.417 10.473 -1.329 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.060 10.346 -3.681 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.282 11.250 -2.377 1.00 0.00 H new ATOM 232 N VAL A 18 1.409 8.674 0.726 1.00 0.00 N ATOM 233 CA VAL A 18 2.406 9.065 1.713 1.00 0.00 C ATOM 234 C VAL A 18 3.637 8.171 1.618 1.00 0.00 C ATOM 235 O VAL A 18 4.750 8.595 1.928 1.00 0.00 O ATOM 236 CB VAL A 18 1.842 9.010 3.154 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.463 9.646 3.215 1.00 0.00 C ATOM 238 CG2 VAL A 18 1.792 7.579 3.674 1.00 0.00 C ATOM 0 H VAL A 18 0.613 8.163 1.108 1.00 0.00 H new ATOM 0 HA VAL A 18 2.685 10.095 1.492 1.00 0.00 H new ATOM 0 HB VAL A 18 2.515 9.578 3.796 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.085 9.597 4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.529 10.688 2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.215 9.110 2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.392 7.574 4.688 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.151 6.979 3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.798 7.158 3.679 1.00 0.00 H new ATOM 248 N GLN A 19 3.427 6.930 1.188 1.00 0.00 N ATOM 249 CA GLN A 19 4.519 5.978 1.057 1.00 0.00 C ATOM 250 C GLN A 19 5.458 6.389 -0.069 1.00 0.00 C ATOM 251 O GLN A 19 6.658 6.124 -0.019 1.00 0.00 O ATOM 252 CB GLN A 19 3.982 4.575 0.793 1.00 0.00 C ATOM 253 CG GLN A 19 4.990 3.485 1.092 1.00 0.00 C ATOM 254 CD GLN A 19 4.789 2.251 0.233 1.00 0.00 C ATOM 255 OE1 GLN A 19 5.372 2.130 -0.845 1.00 0.00 O ATOM 256 NE2 GLN A 19 3.956 1.330 0.703 1.00 0.00 N ATOM 0 H GLN A 19 2.512 6.563 0.926 1.00 0.00 H new ATOM 0 HA GLN A 19 5.074 5.973 1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.091 4.414 1.400 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.675 4.501 -0.250 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.996 3.873 0.934 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.917 3.207 2.143 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.494 1.471 1.601 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.778 0.481 0.166 1.00 0.00 H new ATOM 265 N LYS A 20 4.900 7.038 -1.086 1.00 0.00 N ATOM 266 CA LYS A 20 5.686 7.491 -2.221 1.00 0.00 C ATOM 267 C LYS A 20 6.689 8.548 -1.772 1.00 0.00 C ATOM 268 O LYS A 20 7.817 8.597 -2.261 1.00 0.00 O ATOM 269 CB LYS A 20 4.758 8.034 -3.317 1.00 0.00 C ATOM 270 CG LYS A 20 5.384 9.102 -4.198 1.00 0.00 C ATOM 271 CD LYS A 20 5.097 10.493 -3.661 1.00 0.00 C ATOM 272 CE LYS A 20 5.862 11.558 -4.432 1.00 0.00 C ATOM 273 NZ LYS A 20 7.333 11.326 -4.385 1.00 0.00 N ATOM 0 H LYS A 20 3.906 7.261 -1.144 1.00 0.00 H new ATOM 0 HA LYS A 20 6.243 6.651 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.435 7.205 -3.946 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.864 8.445 -2.848 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.461 8.946 -4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.996 9.014 -5.213 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.028 10.695 -3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.369 10.540 -2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.528 11.566 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.636 12.540 -4.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.831 12.206 -4.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.607 11.025 -3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.589 10.584 -5.067 1.00 0.00 H new ATOM 287 N LYS A 21 6.264 9.390 -0.836 1.00 0.00 N ATOM 288 CA LYS A 21 7.124 10.437 -0.303 1.00 0.00 C ATOM 289 C LYS A 21 8.209 9.826 0.581 1.00 0.00 C ATOM 290 O LYS A 21 9.219 10.465 0.878 1.00 0.00 O ATOM 291 CB LYS A 21 6.289 11.458 0.485 1.00 0.00 C ATOM 292 CG LYS A 21 6.366 11.301 1.999 1.00 0.00 C ATOM 293 CD LYS A 21 5.532 12.352 2.716 1.00 0.00 C ATOM 294 CE LYS A 21 6.078 13.754 2.489 1.00 0.00 C ATOM 295 NZ LYS A 21 7.503 13.871 2.906 1.00 0.00 N ATOM 0 H LYS A 21 5.328 9.367 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 21 7.607 10.956 -1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.620 12.462 0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.247 11.373 0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.019 10.307 2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.405 11.379 2.321 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.502 12.301 2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.515 12.137 3.784 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.986 14.013 1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.477 14.472 3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.758 14.876 2.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.636 13.398 3.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.112 13.421 2.193 1.00 0.00 H new ATOM 309 N LEU A 22 7.986 8.581 0.997 1.00 0.00 N ATOM 310 CA LEU A 22 8.931 7.870 1.847 1.00 0.00 C ATOM 311 C LEU A 22 9.995 7.161 1.018 1.00 0.00 C ATOM 312 O LEU A 22 11.163 7.125 1.397 1.00 0.00 O ATOM 313 CB LEU A 22 8.194 6.862 2.726 1.00 0.00 C ATOM 314 CG LEU A 22 7.496 7.455 3.952 1.00 0.00 C ATOM 315 CD1 LEU A 22 6.731 6.375 4.701 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.509 8.125 4.871 1.00 0.00 C ATOM 0 H LEU A 22 7.153 8.044 0.756 1.00 0.00 H new ATOM 0 HA LEU A 22 9.429 8.603 2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.450 6.349 2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.906 6.108 3.062 1.00 0.00 H new ATOM 0 HG LEU A 22 6.786 8.210 3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.240 6.813 5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.980 5.938 4.043 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.423 5.599 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.995 8.541 5.737 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.242 7.389 5.203 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.016 8.925 4.332 1.00 0.00 H new ATOM 328 N THR A 23 9.578 6.594 -0.110 1.00 0.00 N ATOM 329 CA THR A 23 10.489 5.885 -1.002 1.00 0.00 C ATOM 330 C THR A 23 11.710 6.737 -1.331 1.00 0.00 C ATOM 331 O THR A 23 12.839 6.247 -1.311 1.00 0.00 O ATOM 332 CB THR A 23 9.789 5.500 -2.315 1.00 0.00 C ATOM 333 OG1 THR A 23 8.556 4.828 -2.034 1.00 0.00 O ATOM 334 CG2 THR A 23 10.678 4.601 -3.161 1.00 0.00 C ATOM 0 H THR A 23 8.609 6.612 -0.429 1.00 0.00 H new ATOM 0 HA THR A 23 10.806 4.982 -0.481 1.00 0.00 H new ATOM 0 HB THR A 23 9.587 6.414 -2.873 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.115 4.588 -2.876 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.160 4.342 -4.085 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.604 5.125 -3.398 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.908 3.691 -2.607 1.00 0.00 H new ATOM 342 N ARG A 24 11.474 8.010 -1.642 1.00 0.00 N ATOM 343 CA ARG A 24 12.560 8.929 -1.967 1.00 0.00 C ATOM 344 C ARG A 24 13.607 8.906 -0.866 1.00 0.00 C ATOM 345 O ARG A 24 14.809 8.945 -1.127 1.00 0.00 O ATOM 346 CB ARG A 24 12.022 10.349 -2.153 1.00 0.00 C ATOM 347 CG ARG A 24 10.988 10.470 -3.260 1.00 0.00 C ATOM 348 CD ARG A 24 11.579 10.126 -4.618 1.00 0.00 C ATOM 349 NE ARG A 24 12.618 11.070 -5.019 1.00 0.00 N ATOM 350 CZ ARG A 24 13.332 10.951 -6.135 1.00 0.00 C ATOM 351 NH1 ARG A 24 13.124 9.929 -6.954 1.00 0.00 N ATOM 352 NH2 ARG A 24 14.256 11.855 -6.431 1.00 0.00 N ATOM 0 H ARG A 24 10.543 8.426 -1.675 1.00 0.00 H new ATOM 0 HA ARG A 24 13.020 8.608 -2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.579 10.686 -1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.855 11.018 -2.371 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.149 9.807 -3.049 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.594 11.486 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.996 9.120 -4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.787 10.120 -5.367 1.00 0.00 H new ATOM 0 HE ARG A 24 12.807 11.865 -4.409 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.415 9.231 -6.729 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.673 9.841 -7.809 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.419 12.642 -5.803 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.803 11.763 -7.287 1.00 0.00 H new ATOM 366 N ALA A 25 13.129 8.841 0.367 1.00 0.00 N ATOM 367 CA ALA A 25 14.002 8.791 1.531 1.00 0.00 C ATOM 368 C ALA A 25 14.584 7.392 1.688 1.00 0.00 C ATOM 369 O ALA A 25 15.721 7.219 2.130 1.00 0.00 O ATOM 370 CB ALA A 25 13.242 9.195 2.785 1.00 0.00 C ATOM 0 H ALA A 25 12.134 8.822 0.589 1.00 0.00 H new ATOM 0 HA ALA A 25 14.820 9.496 1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 25 13.910 9.152 3.645 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.864 10.211 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.407 8.512 2.940 1.00 0.00 H new ATOM 376 N GLN A 26 13.782 6.399 1.319 1.00 0.00 N ATOM 377 CA GLN A 26 14.175 5.003 1.406 1.00 0.00 C ATOM 378 C GLN A 26 15.349 4.708 0.475 1.00 0.00 C ATOM 379 O GLN A 26 16.165 3.828 0.748 1.00 0.00 O ATOM 380 CB GLN A 26 12.971 4.115 1.065 1.00 0.00 C ATOM 381 CG GLN A 26 13.345 2.709 0.637 1.00 0.00 C ATOM 382 CD GLN A 26 12.145 1.888 0.206 1.00 0.00 C ATOM 383 OE1 GLN A 26 11.510 1.220 1.022 1.00 0.00 O ATOM 384 NE2 GLN A 26 11.831 1.933 -1.083 1.00 0.00 N ATOM 0 H GLN A 26 12.841 6.543 0.951 1.00 0.00 H new ATOM 0 HA GLN A 26 14.502 4.787 2.423 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.317 4.057 1.935 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.399 4.587 0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 26 14.058 2.762 -0.186 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.848 2.204 1.462 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.386 2.501 -1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.035 1.400 -1.433 1.00 0.00 H new ATOM 393 N GLU A 27 15.428 5.449 -0.626 1.00 0.00 N ATOM 394 CA GLU A 27 16.504 5.267 -1.593 1.00 0.00 C ATOM 395 C GLU A 27 17.812 5.828 -1.053 1.00 0.00 C ATOM 396 O GLU A 27 18.886 5.280 -1.300 1.00 0.00 O ATOM 397 CB GLU A 27 16.150 5.946 -2.915 1.00 0.00 C ATOM 398 CG GLU A 27 16.096 4.990 -4.096 1.00 0.00 C ATOM 399 CD GLU A 27 15.830 5.701 -5.408 1.00 0.00 C ATOM 400 OE1 GLU A 27 16.804 6.158 -6.044 1.00 0.00 O ATOM 401 OE2 GLU A 27 14.649 5.802 -5.800 1.00 0.00 O ATOM 0 H GLU A 27 14.760 6.180 -0.870 1.00 0.00 H new ATOM 0 HA GLU A 27 16.630 4.198 -1.767 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.183 6.439 -2.813 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.884 6.724 -3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 27 17.040 4.449 -4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.316 4.249 -3.924 1.00 0.00 H new ATOM 408 N LYS A 28 17.709 6.926 -0.316 1.00 0.00 N ATOM 409 CA LYS A 28 18.866 7.578 0.267 1.00 0.00 C ATOM 410 C LYS A 28 19.615 6.637 1.205 1.00 0.00 C ATOM 411 O LYS A 28 20.837 6.506 1.128 1.00 0.00 O ATOM 412 CB LYS A 28 18.408 8.815 1.032 1.00 0.00 C ATOM 413 CG LYS A 28 17.991 9.974 0.139 1.00 0.00 C ATOM 414 CD LYS A 28 19.172 10.559 -0.623 1.00 0.00 C ATOM 415 CE LYS A 28 19.972 11.532 0.232 1.00 0.00 C ATOM 416 NZ LYS A 28 20.659 10.853 1.365 1.00 0.00 N ATOM 0 H LYS A 28 16.823 7.386 -0.108 1.00 0.00 H new ATOM 0 HA LYS A 28 19.547 7.864 -0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.569 8.544 1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.215 9.145 1.686 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.236 9.633 -0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.530 10.753 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 28 19.823 9.752 -0.960 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.811 11.071 -1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 28 20.712 12.036 -0.390 1.00 0.00 H new ATOM 0 HE3 LYS A 28 19.306 12.302 0.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 21.567 11.324 1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 20.061 10.903 2.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 20.830 9.857 1.120 1.00 0.00 H new ATOM 430 N VAL A 29 18.870 5.985 2.090 1.00 0.00 N ATOM 431 CA VAL A 29 19.448 5.063 3.055 1.00 0.00 C ATOM 432 C VAL A 29 19.921 3.769 2.397 1.00 0.00 C ATOM 433 O VAL A 29 20.997 3.262 2.709 1.00 0.00 O ATOM 434 CB VAL A 29 18.434 4.723 4.163 1.00 0.00 C ATOM 435 CG1 VAL A 29 18.111 5.960 4.985 1.00 0.00 C ATOM 436 CG2 VAL A 29 17.164 4.124 3.574 1.00 0.00 C ATOM 0 H VAL A 29 17.857 6.080 2.157 1.00 0.00 H new ATOM 0 HA VAL A 29 20.312 5.566 3.489 1.00 0.00 H new ATOM 0 HB VAL A 29 18.885 3.979 4.819 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.393 5.702 5.764 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.023 6.340 5.444 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.685 6.726 4.337 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.464 3.893 4.377 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.708 4.839 2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.410 3.210 3.033 1.00 0.00 H new ATOM 446 N LEU A 30 19.109 3.248 1.489 1.00 0.00 N ATOM 447 CA LEU A 30 19.420 2.007 0.786 1.00 0.00 C ATOM 448 C LEU A 30 20.788 2.048 0.105 1.00 0.00 C ATOM 449 O LEU A 30 21.428 1.011 -0.072 1.00 0.00 O ATOM 450 CB LEU A 30 18.336 1.720 -0.252 1.00 0.00 C ATOM 451 CG LEU A 30 17.189 0.826 0.229 1.00 0.00 C ATOM 452 CD1 LEU A 30 16.109 0.731 -0.837 1.00 0.00 C ATOM 453 CD2 LEU A 30 17.706 -0.559 0.589 1.00 0.00 C ATOM 0 H LEU A 30 18.220 3.669 1.218 1.00 0.00 H new ATOM 0 HA LEU A 30 19.452 1.211 1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.918 2.669 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.801 1.251 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 30 16.754 1.273 1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 30 15.301 0.092 -0.480 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.718 1.726 -1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.532 0.306 -1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.877 -1.180 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.166 -1.015 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.446 -0.476 1.385 1.00 0.00 H new ATOM 465 N GLN A 31 21.234 3.240 -0.277 1.00 0.00 N ATOM 466 CA GLN A 31 22.519 3.388 -0.955 1.00 0.00 C ATOM 467 C GLN A 31 23.682 3.517 0.024 1.00 0.00 C ATOM 468 O GLN A 31 24.824 3.205 -0.315 1.00 0.00 O ATOM 469 CB GLN A 31 22.485 4.597 -1.891 1.00 0.00 C ATOM 470 CG GLN A 31 21.447 4.475 -2.993 1.00 0.00 C ATOM 471 CD GLN A 31 21.517 5.613 -3.993 1.00 0.00 C ATOM 472 OE1 GLN A 31 22.581 6.189 -4.222 1.00 0.00 O ATOM 473 NE2 GLN A 31 20.380 5.942 -4.595 1.00 0.00 N ATOM 0 H GLN A 31 20.729 4.114 -0.130 1.00 0.00 H new ATOM 0 HA GLN A 31 22.683 2.480 -1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.281 5.494 -1.307 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.469 4.727 -2.341 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.588 3.529 -3.515 1.00 0.00 H new ATOM 0 HG3 GLN A 31 20.452 4.449 -2.548 1.00 0.00 H new ATOM 0 HE21 GLN A 31 19.522 5.437 -4.374 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.365 6.699 -5.278 1.00 0.00 H new ATOM 482 N LYS A 32 23.394 3.977 1.231 1.00 0.00 N ATOM 483 CA LYS A 32 24.430 4.153 2.244 1.00 0.00 C ATOM 484 C LYS A 32 24.427 3.014 3.260 1.00 0.00 C ATOM 485 O LYS A 32 25.342 2.897 4.076 1.00 0.00 O ATOM 486 CB LYS A 32 24.253 5.496 2.954 1.00 0.00 C ATOM 487 CG LYS A 32 22.853 5.733 3.501 1.00 0.00 C ATOM 488 CD LYS A 32 22.658 5.101 4.872 1.00 0.00 C ATOM 489 CE LYS A 32 23.519 5.776 5.929 1.00 0.00 C ATOM 490 NZ LYS A 32 23.208 7.226 6.058 1.00 0.00 N ATOM 0 H LYS A 32 22.455 4.235 1.535 1.00 0.00 H new ATOM 0 HA LYS A 32 25.394 4.140 1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.967 5.557 3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.499 6.298 2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.667 6.805 3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.119 5.324 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.609 5.170 5.159 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.906 4.041 4.823 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.365 5.285 6.890 1.00 0.00 H new ATOM 0 HE3 LYS A 32 24.571 5.652 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.619 7.592 6.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.611 7.741 5.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.177 7.360 6.074 1.00 0.00 H new ATOM 504 N LEU A 33 23.397 2.178 3.207 1.00 0.00 N ATOM 505 CA LEU A 33 23.279 1.053 4.123 1.00 0.00 C ATOM 506 C LEU A 33 23.679 -0.242 3.430 1.00 0.00 C ATOM 507 O LEU A 33 24.231 -1.150 4.051 1.00 0.00 O ATOM 508 CB LEU A 33 21.843 0.943 4.639 1.00 0.00 C ATOM 509 CG LEU A 33 21.705 0.673 6.139 1.00 0.00 C ATOM 510 CD1 LEU A 33 22.416 -0.617 6.515 1.00 0.00 C ATOM 511 CD2 LEU A 33 22.252 1.841 6.947 1.00 0.00 C ATOM 0 H LEU A 33 22.631 2.259 2.538 1.00 0.00 H new ATOM 0 HA LEU A 33 23.950 1.222 4.966 1.00 0.00 H new ATOM 0 HB2 LEU A 33 21.318 1.869 4.404 1.00 0.00 H new ATOM 0 HB3 LEU A 33 21.339 0.144 4.095 1.00 0.00 H new ATOM 0 HG LEU A 33 20.646 0.563 6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 33 22.308 -0.794 7.585 1.00 0.00 H new ATOM 0 HD12 LEU A 33 21.977 -1.448 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 33 23.474 -0.535 6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 33 22.145 1.629 8.011 1.00 0.00 H new ATOM 0 HD22 LEU A 33 23.306 1.985 6.710 1.00 0.00 H new ATOM 0 HD23 LEU A 33 21.697 2.746 6.699 1.00 0.00 H new ATOM 523 N TYR A 34 23.394 -0.313 2.135 1.00 0.00 N ATOM 524 CA TYR A 34 23.717 -1.493 1.341 1.00 0.00 C ATOM 525 C TYR A 34 24.798 -1.177 0.311 1.00 0.00 C ATOM 526 O TYR A 34 24.444 -0.735 -0.802 1.00 0.00 O ATOM 527 CB TYR A 34 22.463 -2.021 0.640 1.00 0.00 C ATOM 528 CG TYR A 34 21.449 -2.627 1.584 1.00 0.00 C ATOM 529 CD1 TYR A 34 20.627 -1.823 2.365 1.00 0.00 C ATOM 530 CD2 TYR A 34 21.314 -4.007 1.696 1.00 0.00 C ATOM 531 CE1 TYR A 34 19.700 -2.376 3.229 1.00 0.00 C ATOM 532 CE2 TYR A 34 20.389 -4.566 2.557 1.00 0.00 C ATOM 533 CZ TYR A 34 19.586 -3.746 3.322 1.00 0.00 C ATOM 534 OH TYR A 34 18.664 -4.301 4.181 1.00 0.00 O ATOM 535 OXT TYR A 34 25.990 -1.376 0.627 1.00 0.00 O ATOM 0 H TYR A 34 22.939 0.435 1.611 1.00 0.00 H new ATOM 0 HA TYR A 34 24.097 -2.261 2.014 1.00 0.00 H new ATOM 0 HB2 TYR A 34 21.993 -1.205 0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 34 22.757 -2.771 -0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.714 -0.749 2.296 1.00 0.00 H new ATOM 0 HD2 TYR A 34 21.943 -4.652 1.100 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.068 -1.737 3.828 1.00 0.00 H new ATOM 0 HE2 TYR A 34 20.295 -5.639 2.631 1.00 0.00 H new ATOM 0 HH TYR A 34 18.711 -5.278 4.125 1.00 0.00 H new