USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 171:sc= -1.27 USER MOD Set 1.2: A 9 CYS SG : rot 170:sc= -0.0363 USER MOD Set 1.3: A 22 HIS :FLIP no HE2:sc= -8.04! C(o=-20!,f=-16!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -6.87! C(o=-16!,f=-22!) USER MOD Single : A 3 GLN : amide:sc= -0.0508 K(o=-0.051,f=-0.83) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 15:sc= 0.708 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.0114) USER MOD Single : A 21 THR OG1 : rot 102:sc= 0.264 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 23.777 -5.440 0.762 1.00 0.00 N ATOM 22 CA GLN A 3 22.420 -5.819 1.252 1.00 0.00 C ATOM 23 C GLN A 3 21.893 -4.735 2.198 1.00 0.00 C ATOM 24 O GLN A 3 22.657 -4.055 2.854 1.00 0.00 O ATOM 25 CB GLN A 3 22.621 -7.137 2.001 1.00 0.00 C ATOM 26 CG GLN A 3 21.308 -7.550 2.668 1.00 0.00 C ATOM 27 CD GLN A 3 21.403 -9.007 3.124 1.00 0.00 C ATOM 28 OE1 GLN A 3 21.909 -9.848 2.408 1.00 0.00 O ATOM 29 NE2 GLN A 3 20.934 -9.344 4.294 1.00 0.00 N ATOM 0 HA GLN A 3 21.696 -5.922 0.444 1.00 0.00 H new ATOM 0 HB2 GLN A 3 22.950 -7.913 1.310 1.00 0.00 H new ATOM 0 HB3 GLN A 3 23.403 -7.025 2.752 1.00 0.00 H new ATOM 0 HG2 GLN A 3 21.102 -6.904 3.521 1.00 0.00 H new ATOM 0 HG3 GLN A 3 20.480 -7.430 1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 3 20.509 -8.638 4.896 1.00 0.00 H new ATOM 0 HE22 GLN A 3 20.992 -10.313 4.607 1.00 0.00 H new ATOM 38 N CYS A 4 20.602 -4.571 2.289 1.00 0.00 N ATOM 39 CA CYS A 4 20.058 -3.533 3.213 1.00 0.00 C ATOM 40 C CYS A 4 19.694 -4.164 4.558 1.00 0.00 C ATOM 41 O CYS A 4 19.513 -5.360 4.667 1.00 0.00 O ATOM 42 CB CYS A 4 18.803 -2.993 2.532 1.00 0.00 C ATOM 43 SG CYS A 4 18.062 -1.719 3.583 1.00 0.00 S ATOM 0 H CYS A 4 19.905 -5.105 1.769 1.00 0.00 H new ATOM 0 HA CYS A 4 20.785 -2.745 3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.054 -2.577 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.091 -3.800 2.361 1.00 0.00 H new ATOM 0 HG CYS A 4 17.112 -1.117 2.931 1.00 0.00 H new ATOM 48 N THR A 5 19.577 -3.364 5.579 1.00 0.00 N ATOM 49 CA THR A 5 19.214 -3.906 6.918 1.00 0.00 C ATOM 50 C THR A 5 18.641 -2.786 7.782 1.00 0.00 C ATOM 51 O THR A 5 18.865 -2.723 8.975 1.00 0.00 O ATOM 52 CB THR A 5 20.521 -4.436 7.509 1.00 0.00 C ATOM 53 OG1 THR A 5 21.619 -3.869 6.807 1.00 0.00 O ATOM 54 CG2 THR A 5 20.562 -5.959 7.379 1.00 0.00 C ATOM 0 H THR A 5 19.717 -2.354 5.545 1.00 0.00 H new ATOM 0 HA THR A 5 18.459 -4.690 6.862 1.00 0.00 H new ATOM 0 HB THR A 5 20.581 -4.163 8.562 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.458 -4.206 7.185 1.00 0.00 H new ATOM 0 HG21 THR A 5 21.494 -6.335 7.801 1.00 0.00 H new ATOM 0 HG22 THR A 5 19.719 -6.393 7.917 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.502 -6.236 6.327 1.00 0.00 H new ATOM 62 N PHE A 6 17.911 -1.897 7.175 1.00 0.00 N ATOM 63 CA PHE A 6 17.322 -0.763 7.933 1.00 0.00 C ATOM 64 C PHE A 6 15.815 -0.673 7.693 1.00 0.00 C ATOM 65 O PHE A 6 15.339 -0.869 6.592 1.00 0.00 O ATOM 66 CB PHE A 6 18.008 0.471 7.362 1.00 0.00 C ATOM 67 CG PHE A 6 17.336 1.712 7.900 1.00 0.00 C ATOM 68 CD1 PHE A 6 16.171 2.198 7.290 1.00 0.00 C ATOM 69 CD2 PHE A 6 17.875 2.377 9.007 1.00 0.00 C ATOM 70 CE1 PHE A 6 15.548 3.348 7.789 1.00 0.00 C ATOM 71 CE2 PHE A 6 17.252 3.527 9.505 1.00 0.00 C ATOM 72 CZ PHE A 6 16.089 4.013 8.896 1.00 0.00 C ATOM 0 H PHE A 6 17.695 -1.907 6.178 1.00 0.00 H new ATOM 0 HA PHE A 6 17.465 -0.872 9.008 1.00 0.00 H new ATOM 0 HB2 PHE A 6 19.064 0.471 7.631 1.00 0.00 H new ATOM 0 HB3 PHE A 6 17.956 0.459 6.273 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.754 1.685 6.436 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.772 2.003 9.477 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.650 3.722 7.320 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.669 4.040 10.359 1.00 0.00 H new ATOM 0 HZ PHE A 6 15.609 4.901 9.280 1.00 0.00 H new ATOM 96 N CYS A 8 11.862 -1.293 7.251 1.00 0.00 N ATOM 97 CA CYS A 8 11.229 -2.439 6.545 1.00 0.00 C ATOM 98 C CYS A 8 11.740 -2.472 5.105 1.00 0.00 C ATOM 99 O CYS A 8 11.549 -3.431 4.384 1.00 0.00 O ATOM 100 CB CYS A 8 9.725 -2.161 6.581 1.00 0.00 C ATOM 101 SG CYS A 8 9.405 -0.705 7.605 1.00 0.00 S ATOM 0 HA CYS A 8 11.460 -3.400 7.004 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.350 -1.998 5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.194 -3.025 6.982 1.00 0.00 H new ATOM 0 HG CYS A 8 10.517 -0.062 7.805 1.00 0.00 H new ATOM 105 N CYS A 9 12.406 -1.425 4.689 1.00 0.00 N ATOM 106 CA CYS A 9 12.951 -1.384 3.306 1.00 0.00 C ATOM 107 C CYS A 9 13.775 -2.643 3.058 1.00 0.00 C ATOM 108 O CYS A 9 13.493 -3.420 2.169 1.00 0.00 O ATOM 109 CB CYS A 9 13.845 -0.139 3.276 1.00 0.00 C ATOM 110 SG CYS A 9 14.982 -0.229 1.866 1.00 0.00 S ATOM 0 H CYS A 9 12.594 -0.596 5.252 1.00 0.00 H new ATOM 0 HA CYS A 9 12.176 -1.342 2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.231 0.759 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.410 -0.064 4.205 1.00 0.00 H new ATOM 0 HG CYS A 9 15.584 0.914 1.721 1.00 0.00 H new ATOM 115 N GLY A 10 14.789 -2.842 3.854 1.00 0.00 N ATOM 116 CA GLY A 10 15.650 -4.051 3.689 1.00 0.00 C ATOM 117 C GLY A 10 15.851 -4.356 2.200 1.00 0.00 C ATOM 118 O GLY A 10 15.685 -5.476 1.759 1.00 0.00 O ATOM 0 H GLY A 10 15.061 -2.219 4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 10 16.615 -3.888 4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 10 15.189 -4.906 4.184 1.00 0.00 H new ATOM 122 N LYS A 11 16.211 -3.369 1.422 1.00 0.00 N ATOM 123 CA LYS A 11 16.425 -3.607 -0.036 1.00 0.00 C ATOM 124 C LYS A 11 17.700 -4.425 -0.261 1.00 0.00 C ATOM 125 O LYS A 11 18.313 -4.912 0.666 1.00 0.00 O ATOM 126 CB LYS A 11 16.570 -2.212 -0.646 1.00 0.00 C ATOM 127 CG LYS A 11 15.206 -1.727 -1.141 1.00 0.00 C ATOM 128 CD LYS A 11 14.834 -2.471 -2.426 1.00 0.00 C ATOM 129 CE LYS A 11 15.367 -1.700 -3.636 1.00 0.00 C ATOM 130 NZ LYS A 11 15.409 -2.699 -4.740 1.00 0.00 N ATOM 0 H LYS A 11 16.366 -2.410 1.733 1.00 0.00 H new ATOM 0 HA LYS A 11 15.606 -4.168 -0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.967 -1.519 0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.281 -2.237 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.448 -1.899 -0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.235 -0.653 -1.326 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.252 -3.477 -2.410 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.751 -2.577 -2.497 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.718 -0.861 -3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.357 -1.289 -3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.765 -2.245 -5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.040 -3.482 -4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.452 -3.068 -4.911 1.00 0.00 H new ATOM 144 N ARG A 12 18.099 -4.581 -1.490 1.00 0.00 N ATOM 145 CA ARG A 12 19.333 -5.368 -1.779 1.00 0.00 C ATOM 146 C ARG A 12 20.396 -4.472 -2.423 1.00 0.00 C ATOM 147 O ARG A 12 20.105 -3.679 -3.296 1.00 0.00 O ATOM 148 CB ARG A 12 18.888 -6.458 -2.755 1.00 0.00 C ATOM 149 CG ARG A 12 20.006 -7.492 -2.911 1.00 0.00 C ATOM 150 CD ARG A 12 19.394 -8.885 -3.073 1.00 0.00 C ATOM 151 NE ARG A 12 20.478 -9.828 -2.682 1.00 0.00 N ATOM 152 CZ ARG A 12 20.256 -10.735 -1.770 1.00 0.00 C ATOM 153 NH1 ARG A 12 19.292 -11.599 -1.929 1.00 0.00 N ATOM 154 NH2 ARG A 12 21.000 -10.777 -0.698 1.00 0.00 N ATOM 0 H ARG A 12 17.626 -4.199 -2.309 1.00 0.00 H new ATOM 0 HA ARG A 12 19.777 -5.786 -0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.981 -6.940 -2.390 1.00 0.00 H new ATOM 0 HB3 ARG A 12 18.647 -6.018 -3.723 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.621 -7.250 -3.778 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.661 -7.470 -2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 12 18.516 -9.007 -2.438 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.071 -9.058 -4.100 1.00 0.00 H new ATOM 0 HE ARG A 12 21.394 -9.765 -3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.711 -11.566 -2.767 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.119 -12.307 -1.216 1.00 0.00 H new ATOM 0 HH21 ARG A 12 21.754 -10.101 -0.574 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.827 -11.485 0.015 1.00 0.00 H new ATOM 168 N PHE A 13 21.627 -4.595 -2.002 1.00 0.00 N ATOM 169 CA PHE A 13 22.702 -3.753 -2.595 1.00 0.00 C ATOM 170 C PHE A 13 23.569 -4.595 -3.532 1.00 0.00 C ATOM 171 O PHE A 13 23.721 -5.787 -3.350 1.00 0.00 O ATOM 172 CB PHE A 13 23.523 -3.250 -1.408 1.00 0.00 C ATOM 173 CG PHE A 13 22.619 -2.546 -0.422 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.372 -2.060 -0.834 1.00 0.00 C ATOM 175 CD2 PHE A 13 23.030 -2.377 0.905 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.539 -1.405 0.078 1.00 0.00 C ATOM 177 CE2 PHE A 13 22.197 -1.721 1.818 1.00 0.00 C ATOM 178 CZ PHE A 13 20.952 -1.235 1.405 1.00 0.00 C ATOM 0 H PHE A 13 21.932 -5.241 -1.274 1.00 0.00 H new ATOM 0 HA PHE A 13 22.302 -2.928 -3.184 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.026 -4.086 -0.922 1.00 0.00 H new ATOM 0 HB3 PHE A 13 24.300 -2.568 -1.754 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.053 -2.191 -1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 13 23.991 -2.753 1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 13 19.578 -1.030 -0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 13 22.515 -1.590 2.842 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.309 -0.729 2.110 1.00 0.00 H new ATOM 188 N SER A 14 24.132 -3.987 -4.535 1.00 0.00 N ATOM 189 CA SER A 14 24.985 -4.753 -5.489 1.00 0.00 C ATOM 190 C SER A 14 26.457 -4.363 -5.325 1.00 0.00 C ATOM 191 O SER A 14 27.337 -5.200 -5.366 1.00 0.00 O ATOM 192 CB SER A 14 24.479 -4.358 -6.876 1.00 0.00 C ATOM 193 OG SER A 14 25.270 -5.002 -7.865 1.00 0.00 O ATOM 0 H SER A 14 24.040 -2.992 -4.738 1.00 0.00 H new ATOM 0 HA SER A 14 24.924 -5.828 -5.321 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.433 -4.642 -6.989 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.531 -3.276 -7.000 1.00 0.00 H new ATOM 0 HG SER A 14 24.947 -4.752 -8.756 1.00 0.00 H new ATOM 199 N LEU A 15 26.733 -3.101 -5.144 1.00 0.00 N ATOM 200 CA LEU A 15 28.151 -2.667 -4.984 1.00 0.00 C ATOM 201 C LEU A 15 28.230 -1.412 -4.111 1.00 0.00 C ATOM 202 O LEU A 15 27.228 -0.815 -3.771 1.00 0.00 O ATOM 203 CB LEU A 15 28.630 -2.364 -6.405 1.00 0.00 C ATOM 204 CG LEU A 15 30.151 -2.506 -6.478 1.00 0.00 C ATOM 205 CD1 LEU A 15 30.509 -3.752 -7.291 1.00 0.00 C ATOM 206 CD2 LEU A 15 30.745 -1.269 -7.156 1.00 0.00 C ATOM 0 H LEU A 15 26.041 -2.353 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 15 28.763 -3.426 -4.497 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.157 -3.046 -7.112 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.335 -1.354 -6.691 1.00 0.00 H new ATOM 0 HG LEU A 15 30.556 -2.600 -5.470 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.593 -3.853 -7.343 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.085 -4.634 -6.811 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.105 -3.657 -8.299 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.829 -1.368 -7.209 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.339 -1.176 -8.164 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.490 -0.380 -6.579 1.00 0.00 H new ATOM 218 N ASP A 16 29.417 -1.011 -3.744 1.00 0.00 N ATOM 219 CA ASP A 16 29.565 0.202 -2.890 1.00 0.00 C ATOM 220 C ASP A 16 28.790 1.371 -3.497 1.00 0.00 C ATOM 221 O ASP A 16 28.014 2.025 -2.830 1.00 0.00 O ATOM 222 CB ASP A 16 31.066 0.489 -2.876 1.00 0.00 C ATOM 223 CG ASP A 16 31.312 1.923 -2.402 1.00 0.00 C ATOM 224 OD1 ASP A 16 30.585 2.371 -1.531 1.00 0.00 O ATOM 225 OD2 ASP A 16 32.224 2.549 -2.918 1.00 0.00 O ATOM 0 H ASP A 16 30.291 -1.471 -3.999 1.00 0.00 H new ATOM 0 HA ASP A 16 29.172 0.056 -1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 16 31.574 -0.215 -2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 16 31.482 0.349 -3.874 1.00 0.00 H new ATOM 230 N PHE A 17 28.983 1.638 -4.758 1.00 0.00 N ATOM 231 CA PHE A 17 28.238 2.763 -5.388 1.00 0.00 C ATOM 232 C PHE A 17 26.749 2.621 -5.074 1.00 0.00 C ATOM 233 O PHE A 17 26.132 3.511 -4.523 1.00 0.00 O ATOM 234 CB PHE A 17 28.493 2.629 -6.886 1.00 0.00 C ATOM 235 CG PHE A 17 28.462 3.996 -7.527 1.00 0.00 C ATOM 236 CD1 PHE A 17 27.294 4.767 -7.475 1.00 0.00 C ATOM 237 CD2 PHE A 17 29.600 4.494 -8.172 1.00 0.00 C ATOM 238 CE1 PHE A 17 27.264 6.034 -8.069 1.00 0.00 C ATOM 239 CE2 PHE A 17 29.571 5.761 -8.766 1.00 0.00 C ATOM 240 CZ PHE A 17 28.403 6.531 -8.715 1.00 0.00 C ATOM 0 H PHE A 17 29.618 1.132 -5.375 1.00 0.00 H new ATOM 0 HA PHE A 17 28.557 3.738 -5.020 1.00 0.00 H new ATOM 0 HB2 PHE A 17 29.459 2.156 -7.060 1.00 0.00 H new ATOM 0 HB3 PHE A 17 27.737 1.986 -7.338 1.00 0.00 H new ATOM 0 HD1 PHE A 17 26.416 4.384 -6.976 1.00 0.00 H new ATOM 0 HD2 PHE A 17 30.501 3.900 -8.211 1.00 0.00 H new ATOM 0 HE1 PHE A 17 26.363 6.628 -8.029 1.00 0.00 H new ATOM 0 HE2 PHE A 17 30.449 6.145 -9.264 1.00 0.00 H new ATOM 0 HZ PHE A 17 28.380 7.508 -9.174 1.00 0.00 H new ATOM 250 N ASN A 18 26.171 1.499 -5.404 1.00 0.00 N ATOM 251 CA ASN A 18 24.728 1.294 -5.102 1.00 0.00 C ATOM 252 C ASN A 18 24.553 1.105 -3.595 1.00 0.00 C ATOM 253 O ASN A 18 23.466 1.215 -3.062 1.00 0.00 O ATOM 254 CB ASN A 18 24.337 0.023 -5.856 1.00 0.00 C ATOM 255 CG ASN A 18 23.994 0.374 -7.305 1.00 0.00 C ATOM 256 OD1 ASN A 18 24.431 1.385 -7.818 1.00 0.00 O ATOM 257 ND2 ASN A 18 23.223 -0.425 -7.992 1.00 0.00 N ATOM 0 H ASN A 18 26.634 0.718 -5.868 1.00 0.00 H new ATOM 0 HA ASN A 18 24.108 2.139 -5.401 1.00 0.00 H new ATOM 0 HB2 ASN A 18 25.156 -0.695 -5.829 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.482 -0.450 -5.373 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.988 -0.200 -8.959 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.856 -1.274 -7.562 1.00 0.00 H new ATOM 264 N LEU A 19 25.626 0.827 -2.904 1.00 0.00 N ATOM 265 CA LEU A 19 25.544 0.636 -1.429 1.00 0.00 C ATOM 266 C LEU A 19 25.234 1.969 -0.748 1.00 0.00 C ATOM 267 O LEU A 19 24.282 2.091 -0.003 1.00 0.00 O ATOM 268 CB LEU A 19 26.931 0.144 -1.016 1.00 0.00 C ATOM 269 CG LEU A 19 26.885 -0.371 0.424 1.00 0.00 C ATOM 270 CD1 LEU A 19 26.747 0.816 1.382 1.00 0.00 C ATOM 271 CD2 LEU A 19 25.681 -1.298 0.598 1.00 0.00 C ATOM 0 H LEU A 19 26.560 0.724 -3.301 1.00 0.00 H new ATOM 0 HA LEU A 19 24.759 -0.065 -1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.261 -0.650 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.655 0.954 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 19 27.802 -0.918 0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.714 0.453 2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.601 1.483 1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.828 1.358 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.649 -1.664 1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.765 -0.749 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.770 -2.142 -0.086 1.00 0.00 H new ATOM 283 N LYS A 20 26.031 2.972 -1.002 1.00 0.00 N ATOM 284 CA LYS A 20 25.778 4.297 -0.371 1.00 0.00 C ATOM 285 C LYS A 20 24.654 5.014 -1.115 1.00 0.00 C ATOM 286 O LYS A 20 23.876 5.743 -0.533 1.00 0.00 O ATOM 287 CB LYS A 20 27.094 5.064 -0.509 1.00 0.00 C ATOM 288 CG LYS A 20 27.512 5.611 0.858 1.00 0.00 C ATOM 289 CD LYS A 20 28.327 6.891 0.668 1.00 0.00 C ATOM 290 CE LYS A 20 27.494 8.097 1.108 1.00 0.00 C ATOM 291 NZ LYS A 20 27.592 8.110 2.594 1.00 0.00 N ATOM 0 H LYS A 20 26.843 2.930 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 20 25.472 4.212 0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.870 4.408 -0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.978 5.882 -1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.630 5.816 1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.102 4.868 1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.247 6.839 1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.617 6.998 -0.377 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.880 9.021 0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.458 8.002 0.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.667 8.357 3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.878 7.169 2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.299 8.813 2.889 1.00 0.00 H new ATOM 305 N THR A 21 24.553 4.799 -2.397 1.00 0.00 N ATOM 306 CA THR A 21 23.473 5.452 -3.175 1.00 0.00 C ATOM 307 C THR A 21 22.117 5.021 -2.609 1.00 0.00 C ATOM 308 O THR A 21 21.104 5.649 -2.845 1.00 0.00 O ATOM 309 CB THR A 21 23.675 4.942 -4.606 1.00 0.00 C ATOM 310 OG1 THR A 21 24.594 5.790 -5.281 1.00 0.00 O ATOM 311 CG2 THR A 21 22.345 4.935 -5.356 1.00 0.00 C ATOM 0 H THR A 21 25.175 4.197 -2.937 1.00 0.00 H new ATOM 0 HA THR A 21 23.499 6.541 -3.134 1.00 0.00 H new ATOM 0 HB THR A 21 24.066 3.925 -4.570 1.00 0.00 H new ATOM 0 HG1 THR A 21 25.474 5.361 -5.310 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.502 4.571 -6.371 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.640 4.282 -4.841 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.942 5.947 -5.392 1.00 0.00 H new ATOM 319 N HIS A 22 22.096 3.952 -1.860 1.00 0.00 N ATOM 320 CA HIS A 22 20.810 3.480 -1.275 1.00 0.00 C ATOM 321 C HIS A 22 20.720 3.861 0.202 1.00 0.00 C ATOM 322 O HIS A 22 19.934 4.700 0.588 1.00 0.00 O ATOM 323 CB HIS A 22 20.822 1.962 -1.416 1.00 0.00 C ATOM 324 CG HIS A 22 19.642 1.408 -0.677 1.00 0.00 C ATOM 325 ND1 HIS A 22 19.442 1.112 0.649 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 18.444 1.136 -1.311 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 18.138 0.671 0.833 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 17.578 0.706 -0.375 1.00 0.00 N flip ATOM 0 H HIS A 22 22.913 3.386 -1.629 1.00 0.00 H new ATOM 0 HA HIS A 22 19.956 3.931 -1.781 1.00 0.00 H new ATOM 0 HB2 HIS A 22 20.778 1.679 -2.468 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.748 1.551 -1.014 1.00 0.00 H new ATOM 0 HD1 HIS A 22 20.143 1.202 1.385 1.00 0.00 H new ATOM 0 HD2 HIS A 22 18.240 1.248 -2.366 1.00 0.00 H new ATOM 0 HE1 HIS A 22 17.676 0.364 1.760 1.00 0.00 H new ATOM 336 N VAL A 23 21.516 3.248 1.037 1.00 0.00 N ATOM 337 CA VAL A 23 21.456 3.583 2.492 1.00 0.00 C ATOM 338 C VAL A 23 21.357 5.102 2.687 1.00 0.00 C ATOM 339 O VAL A 23 20.875 5.575 3.697 1.00 0.00 O ATOM 340 CB VAL A 23 22.756 3.044 3.083 1.00 0.00 C ATOM 341 CG1 VAL A 23 22.862 1.545 2.799 1.00 0.00 C ATOM 342 CG2 VAL A 23 23.944 3.769 2.449 1.00 0.00 C ATOM 0 H VAL A 23 22.200 2.536 0.779 1.00 0.00 H new ATOM 0 HA VAL A 23 20.582 3.147 2.977 1.00 0.00 H new ATOM 0 HB VAL A 23 22.762 3.211 4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 23 23.790 1.160 3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 23 22.016 1.028 3.251 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.856 1.377 1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 23 24.872 3.384 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 23 23.939 3.603 1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 23 23.869 4.837 2.652 1.00 0.00 H new ATOM 352 N LYS A 24 21.809 5.868 1.730 1.00 0.00 N ATOM 353 CA LYS A 24 21.740 7.353 1.862 1.00 0.00 C ATOM 354 C LYS A 24 20.377 7.790 2.407 1.00 0.00 C ATOM 355 O LYS A 24 20.249 8.852 2.978 1.00 0.00 O ATOM 356 CB LYS A 24 21.951 7.888 0.445 1.00 0.00 C ATOM 357 CG LYS A 24 23.027 8.975 0.464 1.00 0.00 C ATOM 358 CD LYS A 24 23.017 9.728 -0.868 1.00 0.00 C ATOM 359 CE LYS A 24 24.036 9.097 -1.819 1.00 0.00 C ATOM 360 NZ LYS A 24 25.254 9.946 -1.695 1.00 0.00 N ATOM 0 H LYS A 24 22.223 5.529 0.862 1.00 0.00 H new ATOM 0 HA LYS A 24 22.486 7.734 2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 24 22.250 7.078 -0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.017 8.293 0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.845 9.667 1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 24 24.007 8.529 0.634 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.021 9.693 -1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.257 10.779 -0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 24 24.245 8.063 -1.544 1.00 0.00 H new ATOM 0 HE3 LYS A 24 23.665 9.085 -2.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 26.000 9.576 -2.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 25.026 10.923 -1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 25.588 9.932 -0.710 1.00 0.00 H new ATOM 374 N ILE A 25 19.358 6.988 2.248 1.00 0.00 N ATOM 375 CA ILE A 25 18.023 7.384 2.785 1.00 0.00 C ATOM 376 C ILE A 25 17.978 7.091 4.280 1.00 0.00 C ATOM 377 O ILE A 25 17.743 7.965 5.091 1.00 0.00 O ATOM 378 CB ILE A 25 17.007 6.518 2.055 1.00 0.00 C ATOM 379 CG1 ILE A 25 17.310 6.513 0.558 1.00 0.00 C ATOM 380 CG2 ILE A 25 15.603 7.077 2.290 1.00 0.00 C ATOM 381 CD1 ILE A 25 17.464 5.070 0.085 1.00 0.00 C ATOM 0 H ILE A 25 19.390 6.085 1.775 1.00 0.00 H new ATOM 0 HA ILE A 25 17.819 8.445 2.639 1.00 0.00 H new ATOM 0 HB ILE A 25 17.064 5.498 2.435 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.506 7.005 0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 25 18.223 7.074 0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.873 6.458 1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 25 15.384 7.074 3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 25 15.550 8.098 1.912 1.00 0.00 H new ATOM 0 HD11 ILE A 25 17.681 5.058 -0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 25 18.282 4.595 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.539 4.525 0.274 1.00 0.00 H new ATOM 393 N HIS A 26 18.225 5.866 4.654 1.00 0.00 N ATOM 394 CA HIS A 26 18.220 5.524 6.102 1.00 0.00 C ATOM 395 C HIS A 26 19.166 6.476 6.826 1.00 0.00 C ATOM 396 O HIS A 26 19.051 6.710 8.012 1.00 0.00 O ATOM 397 CB HIS A 26 18.731 4.084 6.180 1.00 0.00 C ATOM 398 CG HIS A 26 18.012 3.243 5.162 1.00 0.00 C ATOM 399 ND1 HIS A 26 16.776 3.604 4.645 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.344 2.060 4.548 1.00 0.00 C ATOM 401 CE1 HIS A 26 16.413 2.655 3.763 1.00 0.00 C ATOM 402 NE2 HIS A 26 17.329 1.693 3.670 1.00 0.00 N ATOM 0 H HIS A 26 18.429 5.091 4.023 1.00 0.00 H new ATOM 0 HA HIS A 26 17.236 5.613 6.562 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.805 4.057 5.997 1.00 0.00 H new ATOM 0 HB3 HIS A 26 18.568 3.682 7.180 1.00 0.00 H new ATOM 0 HD1 HIS A 26 16.240 4.437 4.889 1.00 0.00 H new ATOM 0 HD2 HIS A 26 19.252 1.501 4.720 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.492 2.671 3.200 1.00 0.00 H new ATOM 410 N THR A 27 20.092 7.042 6.101 1.00 0.00 N ATOM 411 CA THR A 27 21.044 8.000 6.719 1.00 0.00 C ATOM 412 C THR A 27 20.719 9.418 6.244 1.00 0.00 C ATOM 413 O THR A 27 21.213 10.392 6.777 1.00 0.00 O ATOM 414 CB THR A 27 22.432 7.560 6.240 1.00 0.00 C ATOM 415 OG1 THR A 27 23.422 8.127 7.086 1.00 0.00 O ATOM 416 CG2 THR A 27 22.661 8.029 4.803 1.00 0.00 C ATOM 0 H THR A 27 20.228 6.880 5.103 1.00 0.00 H new ATOM 0 HA THR A 27 20.989 8.006 7.808 1.00 0.00 H new ATOM 0 HB THR A 27 22.496 6.472 6.275 1.00 0.00 H new ATOM 0 HG1 THR A 27 24.311 7.846 6.783 1.00 0.00 H new ATOM 0 HG21 THR A 27 23.649 7.712 4.470 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.902 7.593 4.153 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.595 9.116 4.760 1.00 0.00 H new ATOM 424 N GLY A 28 19.887 9.541 5.241 1.00 0.00 N ATOM 425 CA GLY A 28 19.530 10.896 4.734 1.00 0.00 C ATOM 426 C GLY A 28 18.142 11.285 5.246 1.00 0.00 C ATOM 427 O GLY A 28 17.415 11.922 4.502 1.00 0.00 O ATOM 428 OXT GLY A 28 17.831 10.940 6.374 1.00 0.00 O ATOM 0 H GLY A 28 19.442 8.763 4.754 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.269 11.626 5.065 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.542 10.903 3.644 1.00 0.00 H new