USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 21 SER OG : rot -95:sc= 0.692 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0.614 USER MOD Set 2.1: A 19 THR OG1 : rot 140:sc= 0 USER MOD Set 2.2: A 24 ASN : amide:sc= -0.0122 K(o=-0.012,f=-1) USER MOD Set 3.1: A 12 CYS SG : rot 94:sc= 1.36 USER MOD Set 3.2: A 15 CYS SG : rot 170:sc= -3.5! USER MOD Set 3.3: A 28 HIS : no HD1:sc= -5.75 K(o=-8.9,f=-10) USER MOD Set 3.4: A 29 MET CE :methyl -165:sc= -0.985 (180deg=-1.16) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc=-0.00746 (180deg=-0.129) 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.017 X(o=-0.017,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.382 -13.272 0.748 1.00 0.00 N ATOM 67 CA LYS A 8 -4.158 -12.038 0.735 1.00 0.00 C ATOM 68 C LYS A 8 -4.285 -11.490 -0.683 1.00 0.00 C ATOM 69 O LYS A 8 -3.527 -11.849 -1.583 1.00 0.00 O ATOM 70 CB LYS A 8 -3.505 -10.991 1.641 1.00 0.00 C ATOM 71 CG LYS A 8 -4.007 -11.029 3.074 1.00 0.00 C ATOM 72 CD LYS A 8 -2.935 -10.578 4.052 1.00 0.00 C ATOM 73 CE LYS A 8 -2.096 -11.750 4.538 1.00 0.00 C ATOM 74 NZ LYS A 8 -1.514 -11.496 5.885 1.00 0.00 N ATOM 0 HA LYS A 8 -5.157 -12.262 1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.426 -11.143 1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.688 -9.999 1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.883 -10.387 3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.325 -12.042 3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.290 -9.841 3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.403 -10.085 4.905 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.713 -12.648 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.293 -11.942 3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.950 -12.318 6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.905 -10.654 5.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.280 -11.338 6.570 1.00 0.00 H new ATOM 88 N PRO A 9 -5.266 -10.598 -0.887 1.00 0.00 N ATOM 89 CA PRO A 9 -5.514 -9.980 -2.194 1.00 0.00 C ATOM 90 C PRO A 9 -4.411 -9.006 -2.593 1.00 0.00 C ATOM 91 O PRO A 9 -4.023 -8.936 -3.759 1.00 0.00 O ATOM 92 CB PRO A 9 -6.836 -9.236 -1.989 1.00 0.00 C ATOM 93 CG PRO A 9 -6.894 -8.963 -0.525 1.00 0.00 C ATOM 94 CD PRO A 9 -6.208 -10.123 0.140 1.00 0.00 C ATOM 0 HA PRO A 9 -5.544 -10.718 -2.995 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.863 -8.311 -2.566 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.684 -9.839 -2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.396 -8.024 -0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.926 -8.873 -0.185 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.690 -9.816 1.049 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.918 -10.900 0.424 1.00 0.00 H new ATOM 102 N PHE A 10 -3.908 -8.256 -1.617 1.00 0.00 N ATOM 103 CA PHE A 10 -2.849 -7.285 -1.868 1.00 0.00 C ATOM 104 C PHE A 10 -1.606 -7.612 -1.045 1.00 0.00 C ATOM 105 O PHE A 10 -1.622 -7.533 0.183 1.00 0.00 O ATOM 106 CB PHE A 10 -3.336 -5.872 -1.538 1.00 0.00 C ATOM 107 CG PHE A 10 -4.691 -5.558 -2.104 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.822 -5.070 -3.394 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.834 -5.749 -1.345 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.068 -4.780 -3.918 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.083 -5.461 -1.863 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.200 -4.975 -3.151 1.00 0.00 C ATOM 0 H PHE A 10 -4.217 -8.302 -0.646 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.587 -7.334 -2.925 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.366 -5.750 -0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.615 -5.149 -1.920 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.940 -4.914 -3.998 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.748 -6.127 -0.337 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.156 -4.402 -4.926 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.966 -5.616 -1.261 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.175 -4.748 -3.557 1.00 0.00 H new ATOM 122 N LYS A 11 -0.530 -7.980 -1.732 1.00 0.00 N ATOM 123 CA LYS A 11 0.723 -8.319 -1.067 1.00 0.00 C ATOM 124 C LYS A 11 1.843 -7.383 -1.509 1.00 0.00 C ATOM 125 O LYS A 11 2.356 -7.495 -2.623 1.00 0.00 O ATOM 126 CB LYS A 11 1.107 -9.769 -1.368 1.00 0.00 C ATOM 127 CG LYS A 11 2.224 -10.298 -0.484 1.00 0.00 C ATOM 128 CD LYS A 11 3.545 -9.608 -0.781 1.00 0.00 C ATOM 129 CE LYS A 11 4.716 -10.361 -0.169 1.00 0.00 C ATOM 130 NZ LYS A 11 5.002 -11.628 -0.897 1.00 0.00 N ATOM 0 H LYS A 11 -0.500 -8.051 -2.749 1.00 0.00 H new ATOM 0 HA LYS A 11 0.579 -8.203 0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.228 -10.402 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.413 -9.846 -2.411 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.962 -10.149 0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.331 -11.372 -0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.683 -9.533 -1.860 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.521 -8.591 -0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.602 -9.727 -0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.499 -10.584 0.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.934 -11.990 -0.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.272 -12.332 -0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.000 -11.448 -1.921 1.00 0.00 H new ATOM 144 N CYS A 12 2.220 -6.461 -0.629 1.00 0.00 N ATOM 145 CA CYS A 12 3.280 -5.506 -0.928 1.00 0.00 C ATOM 146 C CYS A 12 4.372 -6.153 -1.774 1.00 0.00 C ATOM 147 O CYS A 12 4.857 -7.239 -1.457 1.00 0.00 O ATOM 148 CB CYS A 12 3.881 -4.958 0.368 1.00 0.00 C ATOM 149 SG CYS A 12 5.070 -3.601 0.121 1.00 0.00 S ATOM 0 H CYS A 12 1.807 -6.355 0.297 1.00 0.00 H new ATOM 0 HA CYS A 12 2.845 -4.683 -1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.073 -4.607 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.378 -5.771 0.897 1.00 0.00 H new ATOM 0 HG CYS A 12 4.455 -2.461 0.226 1.00 0.00 H new ATOM 154 N SER A 13 4.755 -5.477 -2.853 1.00 0.00 N ATOM 155 CA SER A 13 5.788 -5.987 -3.748 1.00 0.00 C ATOM 156 C SER A 13 7.179 -5.630 -3.232 1.00 0.00 C ATOM 157 O SER A 13 8.182 -5.852 -3.912 1.00 0.00 O ATOM 158 CB SER A 13 5.594 -5.425 -5.157 1.00 0.00 C ATOM 159 OG SER A 13 4.577 -6.126 -5.851 1.00 0.00 O ATOM 0 H SER A 13 4.366 -4.575 -3.129 1.00 0.00 H new ATOM 0 HA SER A 13 5.701 -7.073 -3.783 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.335 -4.368 -5.098 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.530 -5.494 -5.711 1.00 0.00 H new ATOM 0 HG SER A 13 4.472 -5.746 -6.748 1.00 0.00 H new ATOM 165 N LEU A 14 7.231 -5.076 -2.026 1.00 0.00 N ATOM 166 CA LEU A 14 8.498 -4.687 -1.417 1.00 0.00 C ATOM 167 C LEU A 14 8.851 -5.612 -0.256 1.00 0.00 C ATOM 168 O LEU A 14 9.958 -6.147 -0.188 1.00 0.00 O ATOM 169 CB LEU A 14 8.428 -3.240 -0.927 1.00 0.00 C ATOM 170 CG LEU A 14 7.683 -2.260 -1.834 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.433 -0.946 -1.109 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.463 -2.023 -3.119 1.00 0.00 C ATOM 0 H LEU A 14 6.411 -4.886 -1.450 1.00 0.00 H new ATOM 0 HA LEU A 14 9.277 -4.771 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.951 -3.232 0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.446 -2.875 -0.789 1.00 0.00 H new ATOM 0 HG LEU A 14 6.719 -2.697 -2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.902 -0.261 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.832 -1.130 -0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.386 -0.504 -0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.917 -1.323 -3.752 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.442 -1.608 -2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.589 -2.968 -3.648 1.00 0.00 H new ATOM 184 N CYS A 15 7.901 -5.798 0.655 1.00 0.00 N ATOM 185 CA CYS A 15 8.110 -6.659 1.813 1.00 0.00 C ATOM 186 C CYS A 15 7.022 -7.725 1.900 1.00 0.00 C ATOM 187 O CYS A 15 6.177 -7.838 1.013 1.00 0.00 O ATOM 188 CB CYS A 15 8.129 -5.827 3.097 1.00 0.00 C ATOM 189 SG CYS A 15 6.532 -5.050 3.503 1.00 0.00 S ATOM 0 H CYS A 15 6.979 -5.364 0.613 1.00 0.00 H new ATOM 0 HA CYS A 15 9.073 -7.156 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.431 -6.466 3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.886 -5.048 3.002 1.00 0.00 H new ATOM 0 HG CYS A 15 6.585 -4.550 4.702 1.00 0.00 H new ATOM 194 N GLU A 16 7.050 -8.505 2.977 1.00 0.00 N ATOM 195 CA GLU A 16 6.066 -9.562 3.180 1.00 0.00 C ATOM 196 C GLU A 16 4.796 -9.008 3.819 1.00 0.00 C ATOM 197 O GLU A 16 4.058 -9.732 4.488 1.00 0.00 O ATOM 198 CB GLU A 16 6.650 -10.672 4.057 1.00 0.00 C ATOM 199 CG GLU A 16 5.927 -12.001 3.919 1.00 0.00 C ATOM 200 CD GLU A 16 6.823 -13.186 4.219 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.498 -13.671 3.286 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.850 -13.629 5.386 1.00 0.00 O ATOM 0 H GLU A 16 7.743 -8.425 3.721 1.00 0.00 H new ATOM 0 HA GLU A 16 5.810 -9.977 2.205 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.700 -10.811 3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.615 -10.356 5.100 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.072 -12.017 4.594 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.535 -12.094 2.906 1.00 0.00 H new ATOM 209 N TYR A 17 4.549 -7.720 3.610 1.00 0.00 N ATOM 210 CA TYR A 17 3.371 -7.067 4.169 1.00 0.00 C ATOM 211 C TYR A 17 2.172 -7.217 3.236 1.00 0.00 C ATOM 212 O TYR A 17 2.270 -6.961 2.037 1.00 0.00 O ATOM 213 CB TYR A 17 3.654 -5.585 4.420 1.00 0.00 C ATOM 214 CG TYR A 17 2.500 -4.848 5.060 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.474 -4.318 4.287 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.434 -4.682 6.438 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.418 -3.643 4.868 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.381 -4.010 7.027 1.00 0.00 C ATOM 219 CZ TYR A 17 0.375 -3.492 6.238 1.00 0.00 C ATOM 220 OH TYR A 17 -0.675 -2.821 6.821 1.00 0.00 O ATOM 0 H TYR A 17 5.149 -7.107 3.058 1.00 0.00 H new ATOM 0 HA TYR A 17 3.134 -7.550 5.117 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.532 -5.495 5.060 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.900 -5.105 3.473 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.503 -4.436 3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.220 -5.086 7.059 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.370 -3.236 4.252 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.345 -3.891 8.100 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.553 -2.805 7.793 1.00 0.00 H new ATOM 230 N ALA A 18 1.042 -7.632 3.798 1.00 0.00 N ATOM 231 CA ALA A 18 -0.177 -7.813 3.020 1.00 0.00 C ATOM 232 C ALA A 18 -1.414 -7.506 3.857 1.00 0.00 C ATOM 233 O ALA A 18 -1.391 -7.621 5.083 1.00 0.00 O ATOM 234 CB ALA A 18 -0.247 -9.231 2.471 1.00 0.00 C ATOM 0 H ALA A 18 0.945 -7.849 4.790 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.153 -7.112 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.163 -9.352 1.892 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.615 -9.416 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.244 -9.942 3.297 1.00 0.00 H new ATOM 240 N THR A 19 -2.493 -7.115 3.188 1.00 0.00 N ATOM 241 CA THR A 19 -3.739 -6.789 3.870 1.00 0.00 C ATOM 242 C THR A 19 -4.936 -6.966 2.943 1.00 0.00 C ATOM 243 O THR A 19 -4.865 -6.651 1.755 1.00 0.00 O ATOM 244 CB THR A 19 -3.727 -5.344 4.404 1.00 0.00 C ATOM 245 OG1 THR A 19 -4.938 -5.075 5.118 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.571 -4.348 3.265 1.00 0.00 C ATOM 0 H THR A 19 -2.529 -7.016 2.173 1.00 0.00 H new ATOM 0 HA THR A 19 -3.828 -7.478 4.710 1.00 0.00 H new ATOM 0 HB THR A 19 -2.878 -5.236 5.079 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.736 -4.545 5.917 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.565 -3.335 3.666 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.633 -4.537 2.742 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.403 -4.458 2.569 1.00 0.00 H new ATOM 254 N ARG A 20 -6.036 -7.471 3.493 1.00 0.00 N ATOM 255 CA ARG A 20 -7.249 -7.689 2.715 1.00 0.00 C ATOM 256 C ARG A 20 -7.842 -6.363 2.248 1.00 0.00 C ATOM 257 O ARG A 20 -8.279 -6.235 1.105 1.00 0.00 O ATOM 258 CB ARG A 20 -8.280 -8.458 3.542 1.00 0.00 C ATOM 259 CG ARG A 20 -7.900 -9.908 3.794 1.00 0.00 C ATOM 260 CD ARG A 20 -8.406 -10.817 2.685 1.00 0.00 C ATOM 261 NE ARG A 20 -7.682 -12.085 2.644 1.00 0.00 N ATOM 262 CZ ARG A 20 -8.118 -13.159 1.995 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.267 -13.119 1.336 1.00 0.00 N ATOM 264 NH2 ARG A 20 -7.402 -14.277 2.004 1.00 0.00 N ATOM 0 H ARG A 20 -6.112 -7.737 4.475 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.985 -8.278 1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.414 -7.955 4.500 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.241 -8.427 3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.816 -9.993 3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.313 -10.233 4.749 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.469 -11.011 2.832 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.304 -10.310 1.726 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.793 -12.149 3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.820 -12.262 1.326 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.599 -13.945 0.839 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.517 -14.312 2.509 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.737 -15.101 1.506 1.00 0.00 H new ATOM 278 N SER A 21 -7.854 -5.379 3.142 1.00 0.00 N ATOM 279 CA SER A 21 -8.397 -4.064 2.823 1.00 0.00 C ATOM 280 C SER A 21 -7.326 -3.168 2.207 1.00 0.00 C ATOM 281 O SER A 21 -6.485 -2.610 2.913 1.00 0.00 O ATOM 282 CB SER A 21 -8.966 -3.406 4.082 1.00 0.00 C ATOM 283 OG SER A 21 -9.963 -2.454 3.753 1.00 0.00 O ATOM 0 H SER A 21 -7.494 -5.468 4.092 1.00 0.00 H new ATOM 0 HA SER A 21 -9.198 -4.195 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.389 -4.169 4.736 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.163 -2.920 4.637 1.00 0.00 H new ATOM 0 HG SER A 21 -9.561 -1.562 3.707 1.00 0.00 H new ATOM 289 N LYS A 22 -7.364 -3.036 0.886 1.00 0.00 N ATOM 290 CA LYS A 22 -6.399 -2.208 0.172 1.00 0.00 C ATOM 291 C LYS A 22 -6.127 -0.912 0.930 1.00 0.00 C ATOM 292 O LYS A 22 -4.975 -0.531 1.134 1.00 0.00 O ATOM 293 CB LYS A 22 -6.910 -1.890 -1.235 1.00 0.00 C ATOM 294 CG LYS A 22 -5.992 -0.972 -2.023 1.00 0.00 C ATOM 295 CD LYS A 22 -6.747 -0.232 -3.115 1.00 0.00 C ATOM 296 CE LYS A 22 -6.947 -1.104 -4.344 1.00 0.00 C ATOM 297 NZ LYS A 22 -5.790 -1.022 -5.277 1.00 0.00 N ATOM 0 H LYS A 22 -8.053 -3.492 0.288 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.466 -2.767 0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.037 -2.822 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.894 -1.428 -1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.529 -0.252 -1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.186 -1.556 -2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.716 0.090 -2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.198 0.668 -3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.092 -2.139 -4.035 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.855 -0.797 -4.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.965 -1.631 -6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.667 -0.039 -5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.928 -1.339 -4.790 1.00 0.00 H new ATOM 311 N SER A 23 -7.196 -0.240 1.347 1.00 0.00 N ATOM 312 CA SER A 23 -7.072 1.014 2.080 1.00 0.00 C ATOM 313 C SER A 23 -5.915 0.951 3.072 1.00 0.00 C ATOM 314 O SER A 23 -5.173 1.918 3.238 1.00 0.00 O ATOM 315 CB SER A 23 -8.375 1.328 2.819 1.00 0.00 C ATOM 316 OG SER A 23 -8.796 0.224 3.601 1.00 0.00 O ATOM 0 H SER A 23 -8.157 -0.543 1.190 1.00 0.00 H new ATOM 0 HA SER A 23 -6.869 1.808 1.361 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.233 2.198 3.460 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.152 1.585 2.099 1.00 0.00 H new ATOM 0 HG SER A 23 -9.629 0.450 4.064 1.00 0.00 H new ATOM 322 N ASN A 24 -5.768 -0.195 3.729 1.00 0.00 N ATOM 323 CA ASN A 24 -4.702 -0.386 4.706 1.00 0.00 C ATOM 324 C ASN A 24 -3.333 -0.336 4.033 1.00 0.00 C ATOM 325 O ASN A 24 -2.516 0.538 4.327 1.00 0.00 O ATOM 326 CB ASN A 24 -4.878 -1.721 5.430 1.00 0.00 C ATOM 327 CG ASN A 24 -4.329 -1.689 6.844 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.522 -0.826 7.188 1.00 0.00 O ATOM 329 ND2 ASN A 24 -4.766 -2.633 7.670 1.00 0.00 N ATOM 0 H ASN A 24 -6.374 -1.006 3.602 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.760 0.424 5.433 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.937 -1.978 5.460 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.375 -2.506 4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.432 -2.662 8.633 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.436 -3.329 7.341 1.00 0.00 H new ATOM 336 N LEU A 25 -3.090 -1.278 3.129 1.00 0.00 N ATOM 337 CA LEU A 25 -1.820 -1.342 2.413 1.00 0.00 C ATOM 338 C LEU A 25 -1.393 0.043 1.938 1.00 0.00 C ATOM 339 O LEU A 25 -0.277 0.487 2.209 1.00 0.00 O ATOM 340 CB LEU A 25 -1.933 -2.292 1.219 1.00 0.00 C ATOM 341 CG LEU A 25 -0.663 -2.480 0.389 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.510 -2.850 1.284 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.877 -3.542 -0.680 1.00 0.00 C ATOM 0 H LEU A 25 -3.755 -2.008 2.874 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.062 -1.720 3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.251 -3.268 1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.722 -1.925 0.562 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.432 -1.537 -0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.405 -2.980 0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.678 -2.056 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.289 -3.780 1.807 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.037 -3.663 -1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.133 -4.489 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.689 -3.236 -1.340 1.00 0.00 H new ATOM 355 N LYS A 26 -2.288 0.721 1.228 1.00 0.00 N ATOM 356 CA LYS A 26 -2.006 2.058 0.718 1.00 0.00 C ATOM 357 C LYS A 26 -1.235 2.881 1.744 1.00 0.00 C ATOM 358 O LYS A 26 -0.296 3.599 1.399 1.00 0.00 O ATOM 359 CB LYS A 26 -3.309 2.771 0.351 1.00 0.00 C ATOM 360 CG LYS A 26 -3.110 4.208 -0.101 1.00 0.00 C ATOM 361 CD LYS A 26 -4.357 5.044 0.135 1.00 0.00 C ATOM 362 CE LYS A 26 -4.347 5.682 1.516 1.00 0.00 C ATOM 363 NZ LYS A 26 -5.648 6.334 1.834 1.00 0.00 N ATOM 0 H LYS A 26 -3.215 0.367 0.992 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.390 1.956 -0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.806 2.215 -0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.975 2.759 1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.270 4.647 0.437 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.854 4.225 -1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.424 5.822 -0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.242 4.417 0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.129 4.922 2.266 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.548 6.421 1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.602 6.757 2.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.845 7.077 1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.408 5.624 1.808 1.00 0.00 H new ATOM 377 N ALA A 27 -1.636 2.771 3.006 1.00 0.00 N ATOM 378 CA ALA A 27 -0.979 3.502 4.083 1.00 0.00 C ATOM 379 C ALA A 27 0.383 2.898 4.407 1.00 0.00 C ATOM 380 O ALA A 27 1.340 3.617 4.695 1.00 0.00 O ATOM 381 CB ALA A 27 -1.860 3.519 5.323 1.00 0.00 C ATOM 0 H ALA A 27 -2.413 2.183 3.308 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.821 4.527 3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.357 4.068 6.119 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.807 4.005 5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.048 2.496 5.650 1.00 0.00 H new ATOM 387 N HIS A 28 0.463 1.572 4.358 1.00 0.00 N ATOM 388 CA HIS A 28 1.709 0.871 4.647 1.00 0.00 C ATOM 389 C HIS A 28 2.776 1.210 3.610 1.00 0.00 C ATOM 390 O HIS A 28 3.930 1.465 3.954 1.00 0.00 O ATOM 391 CB HIS A 28 1.474 -0.640 4.678 1.00 0.00 C ATOM 392 CG HIS A 28 2.688 -1.443 4.328 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.640 -1.811 5.256 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.104 -1.950 3.144 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.588 -2.509 4.657 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.287 -2.608 3.375 1.00 0.00 N ATOM 0 H HIS A 28 -0.319 0.962 4.121 1.00 0.00 H new ATOM 0 HA HIS A 28 2.061 1.197 5.626 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.134 -0.926 5.673 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.672 -0.889 3.984 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.599 -1.855 2.194 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.461 -2.928 5.135 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.843 -3.094 2.671 1.00 0.00 H new ATOM 404 N MET A 29 2.382 1.209 2.341 1.00 0.00 N ATOM 405 CA MET A 29 3.305 1.517 1.255 1.00 0.00 C ATOM 406 C MET A 29 4.011 2.847 1.501 1.00 0.00 C ATOM 407 O MET A 29 5.213 2.974 1.273 1.00 0.00 O ATOM 408 CB MET A 29 2.559 1.563 -0.080 1.00 0.00 C ATOM 409 CG MET A 29 1.921 0.238 -0.465 1.00 0.00 C ATOM 410 SD MET A 29 3.070 -1.146 -0.346 1.00 0.00 S ATOM 411 CE MET A 29 4.189 -0.776 -1.695 1.00 0.00 C ATOM 0 H MET A 29 1.431 0.999 2.039 1.00 0.00 H new ATOM 0 HA MET A 29 4.056 0.728 1.217 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.785 2.328 -0.028 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.253 1.864 -0.865 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.064 0.050 0.182 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.542 0.304 -1.485 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.788 -1.658 -1.923 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.615 -0.489 -2.576 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.847 0.045 -1.408 1.00 0.00 H new ATOM 421 N ASN A 30 3.255 3.835 1.969 1.00 0.00 N ATOM 422 CA ASN A 30 3.809 5.156 2.246 1.00 0.00 C ATOM 423 C ASN A 30 5.021 5.055 3.167 1.00 0.00 C ATOM 424 O ASN A 30 6.055 5.675 2.918 1.00 0.00 O ATOM 425 CB ASN A 30 2.746 6.055 2.880 1.00 0.00 C ATOM 426 CG ASN A 30 1.910 6.782 1.844 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.443 7.389 0.916 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.593 6.722 1.999 1.00 0.00 N ATOM 0 H ASN A 30 2.258 3.746 2.164 1.00 0.00 H new ATOM 0 HA ASN A 30 4.129 5.594 1.301 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.093 5.452 3.511 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.231 6.785 3.528 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.021 7.191 1.333 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.195 6.207 2.784 1.00 0.00 H new ATOM 435 N ARG A 31 4.886 4.269 4.230 1.00 0.00 N ATOM 436 CA ARG A 31 5.970 4.088 5.188 1.00 0.00 C ATOM 437 C ARG A 31 7.289 3.814 4.472 1.00 0.00 C ATOM 438 O ARG A 31 8.316 4.413 4.790 1.00 0.00 O ATOM 439 CB ARG A 31 5.647 2.937 6.143 1.00 0.00 C ATOM 440 CG ARG A 31 4.493 3.233 7.086 1.00 0.00 C ATOM 441 CD ARG A 31 4.265 2.091 8.064 1.00 0.00 C ATOM 442 NE ARG A 31 5.195 2.140 9.189 1.00 0.00 N ATOM 443 CZ ARG A 31 4.965 1.555 10.359 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.841 0.880 10.557 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.860 1.645 11.334 1.00 0.00 N ATOM 0 H ARG A 31 4.037 3.748 4.450 1.00 0.00 H new ATOM 0 HA ARG A 31 6.073 5.010 5.761 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.409 2.048 5.559 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.535 2.704 6.731 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.699 4.150 7.638 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.585 3.405 6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.242 2.132 8.437 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.376 1.140 7.543 1.00 0.00 H new ATOM 0 HE ARG A 31 6.069 2.652 9.070 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.150 0.809 9.810 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.667 0.432 11.457 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.726 2.164 11.185 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.683 1.195 12.232 1.00 0.00 H new