USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0583 (180deg=-0.496) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -162:sc= -0.0302 (180deg=-0.466) USER MOD Single : A 30 HIS :FLIP no HD1:sc= -1.81 F(o=-2.6!,f=-1.8) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.746 2.191 4.757 1.00 0.00 N ATOM 13 CA CYS A 2 -7.710 2.107 3.733 1.00 0.00 C ATOM 14 C CYS A 2 -6.422 1.549 4.324 1.00 0.00 C ATOM 15 O CYS A 2 -6.258 1.503 5.543 1.00 0.00 O ATOM 16 CB CYS A 2 -7.427 3.494 3.155 1.00 0.00 C ATOM 17 SG CYS A 2 -6.663 4.535 4.422 1.00 0.00 S ATOM 0 HA CYS A 2 -8.065 1.444 2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.767 3.411 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.354 3.950 2.806 1.00 0.00 H new ATOM 22 N ALA A 3 -5.508 1.133 3.452 1.00 0.00 N ATOM 23 CA ALA A 3 -4.238 0.591 3.908 1.00 0.00 C ATOM 24 C ALA A 3 -3.192 1.701 4.023 1.00 0.00 C ATOM 25 O ALA A 3 -2.820 2.323 3.030 1.00 0.00 O ATOM 26 CB ALA A 3 -3.749 -0.479 2.930 1.00 0.00 C ATOM 0 H ALA A 3 -5.623 1.161 2.439 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.384 0.144 4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.797 -0.881 3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.483 -1.282 2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.618 -0.037 1.943 1.00 0.00 H new ATOM 32 N LYS A 4 -2.727 1.940 5.246 1.00 0.00 N ATOM 33 CA LYS A 4 -1.724 2.974 5.488 1.00 0.00 C ATOM 34 C LYS A 4 -0.358 2.497 5.019 1.00 0.00 C ATOM 35 O LYS A 4 -0.251 1.469 4.362 1.00 0.00 O ATOM 36 CB LYS A 4 -1.652 3.299 6.983 1.00 0.00 C ATOM 37 CG LYS A 4 -1.467 4.805 7.191 1.00 0.00 C ATOM 38 CD LYS A 4 -2.830 5.506 7.124 1.00 0.00 C ATOM 39 CE LYS A 4 -2.641 7.010 7.308 1.00 0.00 C ATOM 40 NZ LYS A 4 -3.974 7.677 7.314 1.00 0.00 N ATOM 0 H LYS A 4 -3.026 1.436 6.081 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.009 3.868 4.933 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.564 2.966 7.479 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.824 2.757 7.440 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.997 4.994 8.156 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.801 5.209 6.428 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.308 5.304 6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.490 5.115 7.898 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.117 7.211 8.242 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.024 7.412 6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.849 8.702 7.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.457 7.495 6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.547 7.300 8.096 1.00 0.00 H new ATOM 54 N GLU A 5 0.681 3.244 5.367 1.00 0.00 N ATOM 55 CA GLU A 5 2.038 2.875 4.979 1.00 0.00 C ATOM 56 C GLU A 5 2.468 1.569 5.639 1.00 0.00 C ATOM 57 O GLU A 5 2.375 1.412 6.856 1.00 0.00 O ATOM 58 CB GLU A 5 3.013 3.991 5.356 1.00 0.00 C ATOM 59 CG GLU A 5 4.452 3.487 5.220 1.00 0.00 C ATOM 60 CD GLU A 5 5.418 4.667 5.198 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.040 5.725 5.671 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.523 4.494 4.711 1.00 0.00 O ATOM 0 H GLU A 5 0.613 4.103 5.913 1.00 0.00 H new ATOM 0 HA GLU A 5 2.050 2.730 3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.858 4.856 4.711 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.827 4.319 6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.694 2.824 6.051 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.557 2.903 4.305 1.00 0.00 H new ATOM 69 N GLY A 6 2.948 0.641 4.818 1.00 0.00 N ATOM 70 CA GLY A 6 3.403 -0.651 5.310 1.00 0.00 C ATOM 71 C GLY A 6 2.227 -1.582 5.564 1.00 0.00 C ATOM 72 O GLY A 6 2.407 -2.712 6.018 1.00 0.00 O ATOM 0 H GLY A 6 3.031 0.761 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.079 -1.103 4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.969 -0.515 6.231 1.00 0.00 H new ATOM 76 N GLU A 7 1.022 -1.105 5.270 1.00 0.00 N ATOM 77 CA GLU A 7 -0.168 -1.918 5.476 1.00 0.00 C ATOM 78 C GLU A 7 -0.403 -2.819 4.273 1.00 0.00 C ATOM 79 O GLU A 7 0.007 -2.500 3.158 1.00 0.00 O ATOM 80 CB GLU A 7 -1.390 -1.030 5.714 1.00 0.00 C ATOM 81 CG GLU A 7 -1.149 -0.165 6.955 1.00 0.00 C ATOM 82 CD GLU A 7 -1.115 -1.047 8.199 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.590 -2.166 8.120 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.613 -0.588 9.212 1.00 0.00 O ATOM 0 H GLU A 7 0.846 -0.173 4.894 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.013 -2.539 6.358 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.570 -0.398 4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.280 -1.644 5.851 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.208 0.376 6.856 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.938 0.581 7.048 1.00 0.00 H new ATOM 91 N VAL A 8 -1.059 -3.947 4.510 1.00 0.00 N ATOM 92 CA VAL A 8 -1.332 -4.890 3.438 1.00 0.00 C ATOM 93 C VAL A 8 -2.224 -4.254 2.379 1.00 0.00 C ATOM 94 O VAL A 8 -3.215 -3.602 2.703 1.00 0.00 O ATOM 95 CB VAL A 8 -2.017 -6.136 4.002 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.484 -7.030 2.852 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.029 -6.914 4.876 1.00 0.00 C ATOM 0 H VAL A 8 -1.408 -4.228 5.426 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.385 -5.172 2.977 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.876 -5.833 4.601 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.972 -7.917 3.256 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.189 -6.481 2.227 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.625 -7.330 2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.519 -7.801 5.277 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.170 -7.214 4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.694 -6.281 5.698 1.00 0.00 H new ATOM 107 N CYS A 9 -1.869 -4.446 1.108 1.00 0.00 N ATOM 108 CA CYS A 9 -2.660 -3.876 0.022 1.00 0.00 C ATOM 109 C CYS A 9 -2.783 -4.881 -1.120 1.00 0.00 C ATOM 110 O CYS A 9 -2.050 -5.868 -1.172 1.00 0.00 O ATOM 111 CB CYS A 9 -2.001 -2.592 -0.496 1.00 0.00 C ATOM 112 SG CYS A 9 -0.448 -2.999 -1.334 1.00 0.00 S ATOM 0 H CYS A 9 -1.054 -4.982 0.810 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.654 -3.640 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.673 -2.079 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.811 -1.910 0.332 1.00 0.00 H new ATOM 117 N SER A 10 -3.718 -4.629 -2.031 1.00 0.00 N ATOM 118 CA SER A 10 -3.931 -5.524 -3.168 1.00 0.00 C ATOM 119 C SER A 10 -4.679 -6.777 -2.734 1.00 0.00 C ATOM 120 O SER A 10 -5.451 -7.347 -3.503 1.00 0.00 O ATOM 121 CB SER A 10 -2.595 -5.928 -3.777 1.00 0.00 C ATOM 122 OG SER A 10 -2.716 -5.977 -5.190 1.00 0.00 O ATOM 0 H SER A 10 -4.337 -3.819 -2.007 1.00 0.00 H new ATOM 0 HA SER A 10 -4.526 -4.991 -3.910 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.822 -5.214 -3.492 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.287 -6.901 -3.393 1.00 0.00 H new ATOM 0 HG SER A 10 -1.856 -6.235 -5.583 1.00 0.00 H new ATOM 128 N TRP A 11 -4.456 -7.196 -1.493 1.00 0.00 N ATOM 129 CA TRP A 11 -5.131 -8.379 -0.970 1.00 0.00 C ATOM 130 C TRP A 11 -6.621 -8.100 -0.778 1.00 0.00 C ATOM 131 O TRP A 11 -7.280 -8.706 0.068 1.00 0.00 O ATOM 132 CB TRP A 11 -4.496 -8.795 0.363 1.00 0.00 C ATOM 133 CG TRP A 11 -3.928 -10.172 0.240 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.646 -10.516 0.506 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.600 -11.393 -0.173 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.494 -11.875 0.285 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.671 -12.459 -0.135 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.916 -11.674 -0.570 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.039 -13.761 -0.482 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.292 -12.982 -0.922 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.354 -14.024 -0.876 1.00 0.00 C ATOM 0 H TRP A 11 -3.821 -6.741 -0.837 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.020 -9.193 -1.687 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.711 -8.090 0.639 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.242 -8.768 1.157 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.870 -9.842 0.836 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.619 -12.382 0.417 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.646 -10.879 -0.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.312 -14.559 -0.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.307 -13.185 -1.229 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.647 -15.028 -1.145 1.00 0.00 H new ATOM 152 N GLY A 12 -7.148 -7.177 -1.579 1.00 0.00 N ATOM 153 CA GLY A 12 -8.561 -6.820 -1.493 1.00 0.00 C ATOM 154 C GLY A 12 -8.740 -5.466 -0.814 1.00 0.00 C ATOM 155 O GLY A 12 -9.865 -5.005 -0.620 1.00 0.00 O ATOM 0 H GLY A 12 -6.623 -6.667 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.994 -6.790 -2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.100 -7.585 -0.935 1.00 0.00 H new ATOM 159 N LYS A 13 -7.623 -4.834 -0.467 1.00 0.00 N ATOM 160 CA LYS A 13 -7.659 -3.528 0.184 1.00 0.00 C ATOM 161 C LYS A 13 -6.899 -2.500 -0.648 1.00 0.00 C ATOM 162 O LYS A 13 -5.890 -2.819 -1.279 1.00 0.00 O ATOM 163 CB LYS A 13 -7.036 -3.619 1.579 1.00 0.00 C ATOM 164 CG LYS A 13 -7.875 -4.558 2.452 1.00 0.00 C ATOM 165 CD LYS A 13 -7.145 -4.866 3.768 1.00 0.00 C ATOM 166 CE LYS A 13 -7.099 -3.621 4.663 1.00 0.00 C ATOM 167 NZ LYS A 13 -6.573 -3.998 6.004 1.00 0.00 N ATOM 0 H LYS A 13 -6.685 -5.203 -0.625 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.699 -3.215 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.013 -3.988 1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.988 -2.629 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.841 -4.100 2.664 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.073 -5.485 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.652 -5.678 4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.131 -5.207 3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.464 -2.858 4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.096 -3.191 4.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.541 -3.156 6.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.196 -4.712 6.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.615 -4.390 5.904 1.00 0.00 H new ATOM 181 N LYS A 14 -7.391 -1.269 -0.646 1.00 0.00 N ATOM 182 CA LYS A 14 -6.753 -0.197 -1.403 1.00 0.00 C ATOM 183 C LYS A 14 -5.939 0.689 -0.475 1.00 0.00 C ATOM 184 O LYS A 14 -6.401 1.081 0.596 1.00 0.00 O ATOM 185 CB LYS A 14 -7.814 0.639 -2.116 1.00 0.00 C ATOM 186 CG LYS A 14 -8.505 -0.214 -3.181 1.00 0.00 C ATOM 187 CD LYS A 14 -9.585 0.615 -3.879 1.00 0.00 C ATOM 188 CE LYS A 14 -10.230 -0.216 -4.991 1.00 0.00 C ATOM 189 NZ LYS A 14 -10.876 -1.423 -4.401 1.00 0.00 N ATOM 0 H LYS A 14 -8.226 -0.987 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.087 -0.639 -2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.547 1.006 -1.397 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.354 1.513 -2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.775 -0.566 -3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.950 -1.097 -2.722 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.341 0.927 -3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.149 1.523 -4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.970 0.382 -5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.477 -0.514 -5.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.570 -1.808 -5.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.151 -2.142 -4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.358 -1.162 -3.517 1.00 0.00 H new ATOM 203 N CYS A 15 -4.722 0.998 -0.897 1.00 0.00 N ATOM 204 CA CYS A 15 -3.839 1.831 -0.103 1.00 0.00 C ATOM 205 C CYS A 15 -4.349 3.270 -0.115 1.00 0.00 C ATOM 206 O CYS A 15 -4.630 3.829 -1.174 1.00 0.00 O ATOM 207 CB CYS A 15 -2.428 1.758 -0.685 1.00 0.00 C ATOM 208 SG CYS A 15 -1.217 2.246 0.567 1.00 0.00 S ATOM 0 H CYS A 15 -4.326 0.684 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.818 1.478 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.220 0.745 -1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.349 2.412 -1.553 1.00 0.00 H new ATOM 213 N CYS A 16 -4.487 3.858 1.069 1.00 0.00 N ATOM 214 CA CYS A 16 -4.989 5.225 1.183 1.00 0.00 C ATOM 215 C CYS A 16 -4.417 6.113 0.085 1.00 0.00 C ATOM 216 O CYS A 16 -5.107 6.986 -0.442 1.00 0.00 O ATOM 217 CB CYS A 16 -4.631 5.800 2.553 1.00 0.00 C ATOM 218 SG CYS A 16 -6.152 6.227 3.442 1.00 0.00 S ATOM 0 H CYS A 16 -4.260 3.414 1.959 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.073 5.199 1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.054 5.074 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.004 6.684 2.436 1.00 0.00 H new ATOM 223 N ASP A 17 -3.157 5.884 -0.256 1.00 0.00 N ATOM 224 CA ASP A 17 -2.502 6.670 -1.300 1.00 0.00 C ATOM 225 C ASP A 17 -1.731 5.763 -2.255 1.00 0.00 C ATOM 226 O ASP A 17 -0.534 5.543 -2.090 1.00 0.00 O ATOM 227 CB ASP A 17 -1.548 7.685 -0.666 1.00 0.00 C ATOM 228 CG ASP A 17 -2.333 8.846 -0.062 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.522 8.932 -0.321 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.731 9.633 0.648 1.00 0.00 O ATOM 0 H ASP A 17 -2.569 5.167 0.169 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.269 7.198 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.951 7.200 0.107 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.853 8.059 -1.418 1.00 0.00 H new ATOM 235 N LEU A 18 -2.425 5.252 -3.267 1.00 0.00 N ATOM 236 CA LEU A 18 -1.798 4.379 -4.255 1.00 0.00 C ATOM 237 C LEU A 18 -0.833 5.170 -5.136 1.00 0.00 C ATOM 238 O LEU A 18 0.062 4.596 -5.762 1.00 0.00 O ATOM 239 CB LEU A 18 -2.876 3.720 -5.126 1.00 0.00 C ATOM 240 CG LEU A 18 -3.609 2.642 -4.318 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.950 2.335 -4.987 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.775 1.353 -4.285 1.00 0.00 C ATOM 0 H LEU A 18 -3.418 5.426 -3.425 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.236 3.607 -3.729 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.585 4.471 -5.474 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.420 3.277 -6.012 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.765 3.005 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.475 1.569 -4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.555 3.241 -5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.777 1.976 -6.002 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.303 0.593 -3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.619 0.994 -5.302 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.810 1.556 -3.820 1.00 0.00 H new ATOM 254 N ASP A 19 -1.024 6.482 -5.189 1.00 0.00 N ATOM 255 CA ASP A 19 -0.172 7.339 -6.004 1.00 0.00 C ATOM 256 C ASP A 19 1.191 7.524 -5.349 1.00 0.00 C ATOM 257 O ASP A 19 2.215 7.596 -6.030 1.00 0.00 O ATOM 258 CB ASP A 19 -0.838 8.704 -6.184 1.00 0.00 C ATOM 259 CG ASP A 19 -2.074 8.566 -7.064 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.181 7.562 -7.748 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.903 9.462 -7.033 1.00 0.00 O ATOM 0 H ASP A 19 -1.758 6.974 -4.680 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.032 6.864 -6.975 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.116 9.113 -5.213 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.136 9.404 -6.636 1.00 0.00 H new ATOM 266 N ASN A 20 1.202 7.604 -4.023 1.00 0.00 N ATOM 267 CA ASN A 20 2.451 7.787 -3.291 1.00 0.00 C ATOM 268 C ASN A 20 3.010 6.454 -2.831 1.00 0.00 C ATOM 269 O ASN A 20 4.209 6.345 -2.584 1.00 0.00 O ATOM 270 CB ASN A 20 2.219 8.684 -2.078 1.00 0.00 C ATOM 271 CG ASN A 20 1.745 10.055 -2.522 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.302 10.638 -3.451 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.728 10.596 -1.912 1.00 0.00 N ATOM 0 H ASN A 20 0.369 7.546 -3.437 1.00 0.00 H new ATOM 0 HA ASN A 20 3.171 8.256 -3.962 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.479 8.231 -1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.141 8.778 -1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.386 11.512 -2.204 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.274 10.104 -1.143 1.00 0.00 H new ATOM 280 N PHE A 21 2.140 5.455 -2.725 1.00 0.00 N ATOM 281 CA PHE A 21 2.551 4.124 -2.293 1.00 0.00 C ATOM 282 C PHE A 21 2.242 3.096 -3.369 1.00 0.00 C ATOM 283 O PHE A 21 1.369 3.309 -4.211 1.00 0.00 O ATOM 284 CB PHE A 21 1.821 3.740 -1.004 1.00 0.00 C ATOM 285 CG PHE A 21 2.262 4.644 0.121 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.740 5.936 0.222 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.175 4.185 1.075 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.133 6.771 1.272 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.569 5.021 2.123 1.00 0.00 C ATOM 290 CZ PHE A 21 3.049 6.312 2.222 1.00 0.00 C ATOM 0 H PHE A 21 1.145 5.542 -2.933 1.00 0.00 H new ATOM 0 HA PHE A 21 3.626 4.140 -2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.744 3.821 -1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.031 2.701 -0.752 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.032 6.290 -0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.576 3.185 1.002 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.729 7.770 1.349 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.277 4.667 2.858 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.355 6.956 3.033 1.00 0.00 H new ATOM 300 N TYR A 22 2.964 1.980 -3.336 1.00 0.00 N ATOM 301 CA TYR A 22 2.762 0.924 -4.317 1.00 0.00 C ATOM 302 C TYR A 22 2.646 -0.431 -3.622 1.00 0.00 C ATOM 303 O TYR A 22 3.036 -0.573 -2.460 1.00 0.00 O ATOM 304 CB TYR A 22 3.935 0.882 -5.290 1.00 0.00 C ATOM 305 CG TYR A 22 5.162 0.338 -4.615 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.352 -1.039 -4.487 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.146 1.215 -4.180 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.519 -1.525 -3.926 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.310 0.731 -3.605 1.00 0.00 C ATOM 310 CZ TYR A 22 7.505 -0.644 -3.476 1.00 0.00 C ATOM 311 OH TYR A 22 8.672 -1.127 -2.915 1.00 0.00 O ATOM 0 H TYR A 22 3.689 1.786 -2.645 1.00 0.00 H new ATOM 0 HA TYR A 22 1.841 1.133 -4.860 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.680 0.261 -6.149 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.136 1.884 -5.669 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.589 -1.724 -4.826 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.004 2.280 -4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.669 -2.591 -3.835 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.066 1.419 -3.257 1.00 0.00 H new ATOM 0 HH TYR A 22 9.247 -0.376 -2.658 1.00 0.00 H new ATOM 321 N CYS A 23 2.098 -1.414 -4.345 1.00 0.00 N ATOM 322 CA CYS A 23 1.921 -2.753 -3.803 1.00 0.00 C ATOM 323 C CYS A 23 2.992 -3.718 -4.335 1.00 0.00 C ATOM 324 O CYS A 23 2.947 -4.112 -5.500 1.00 0.00 O ATOM 325 CB CYS A 23 0.535 -3.282 -4.177 1.00 0.00 C ATOM 326 SG CYS A 23 -0.724 -2.380 -3.240 1.00 0.00 S ATOM 0 H CYS A 23 1.772 -1.301 -5.305 1.00 0.00 H new ATOM 0 HA CYS A 23 2.019 -2.693 -2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.364 -3.162 -5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.470 -4.349 -3.962 1.00 0.00 H new ATOM 331 N PRO A 24 3.944 -4.116 -3.515 1.00 0.00 N ATOM 332 CA PRO A 24 5.026 -5.062 -3.926 1.00 0.00 C ATOM 333 C PRO A 24 4.477 -6.352 -4.521 1.00 0.00 C ATOM 334 O PRO A 24 3.367 -6.778 -4.202 1.00 0.00 O ATOM 335 CB PRO A 24 5.754 -5.376 -2.621 1.00 0.00 C ATOM 336 CG PRO A 24 5.477 -4.231 -1.723 1.00 0.00 C ATOM 337 CD PRO A 24 4.118 -3.689 -2.120 1.00 0.00 C ATOM 0 HA PRO A 24 5.660 -4.624 -4.697 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.395 -6.310 -2.187 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.825 -5.493 -2.788 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.478 -4.547 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.245 -3.464 -1.825 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.330 -4.088 -1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.082 -2.603 -2.030 1.00 0.00 H new ATOM 345 N MET A 25 5.269 -6.969 -5.384 1.00 0.00 N ATOM 346 CA MET A 25 4.865 -8.218 -6.019 1.00 0.00 C ATOM 347 C MET A 25 5.245 -9.407 -5.138 1.00 0.00 C ATOM 348 O MET A 25 6.283 -10.037 -5.340 1.00 0.00 O ATOM 349 CB MET A 25 5.542 -8.357 -7.386 1.00 0.00 C ATOM 350 CG MET A 25 4.976 -7.309 -8.344 1.00 0.00 C ATOM 351 SD MET A 25 5.576 -7.631 -10.022 1.00 0.00 S ATOM 352 CE MET A 25 7.295 -7.124 -9.766 1.00 0.00 C ATOM 0 H MET A 25 6.190 -6.630 -5.661 1.00 0.00 H new ATOM 0 HA MET A 25 3.783 -8.204 -6.153 1.00 0.00 H new ATOM 0 HB2 MET A 25 6.620 -8.228 -7.285 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.377 -9.358 -7.786 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.886 -7.336 -8.325 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.276 -6.311 -8.025 1.00 0.00 H new ATOM 0 HE1 MET A 25 7.767 -6.937 -10.731 1.00 0.00 H new ATOM 0 HE2 MET A 25 7.320 -6.213 -9.167 1.00 0.00 H new ATOM 0 HE3 MET A 25 7.834 -7.916 -9.246 1.00 0.00 H new ATOM 362 N GLU A 26 4.396 -9.705 -4.156 1.00 0.00 N ATOM 363 CA GLU A 26 4.650 -10.809 -3.245 1.00 0.00 C ATOM 364 C GLU A 26 3.337 -11.364 -2.706 1.00 0.00 C ATOM 365 O GLU A 26 2.256 -10.889 -3.054 1.00 0.00 O ATOM 366 CB GLU A 26 5.531 -10.343 -2.085 1.00 0.00 C ATOM 367 CG GLU A 26 4.809 -9.239 -1.308 1.00 0.00 C ATOM 368 CD GLU A 26 5.726 -8.683 -0.224 1.00 0.00 C ATOM 369 OE1 GLU A 26 6.813 -9.211 -0.064 1.00 0.00 O ATOM 370 OE2 GLU A 26 5.328 -7.732 0.429 1.00 0.00 O ATOM 0 H GLU A 26 3.530 -9.197 -3.975 1.00 0.00 H new ATOM 0 HA GLU A 26 5.168 -11.597 -3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.754 -11.181 -1.425 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.484 -9.973 -2.464 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.509 -8.441 -1.987 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.898 -9.635 -0.858 1.00 0.00 H new ATOM 377 N PHE A 27 3.443 -12.371 -1.854 1.00 0.00 N ATOM 378 CA PHE A 27 2.263 -12.996 -1.266 1.00 0.00 C ATOM 379 C PHE A 27 1.449 -11.968 -0.483 1.00 0.00 C ATOM 380 O PHE A 27 0.227 -11.901 -0.617 1.00 0.00 O ATOM 381 CB PHE A 27 2.680 -14.140 -0.337 1.00 0.00 C ATOM 382 CG PHE A 27 1.447 -14.780 0.255 1.00 0.00 C ATOM 383 CD1 PHE A 27 0.631 -15.583 -0.550 1.00 0.00 C ATOM 384 CD2 PHE A 27 1.122 -14.575 1.599 1.00 0.00 C ATOM 385 CE1 PHE A 27 -0.514 -16.179 -0.009 1.00 0.00 C ATOM 386 CE2 PHE A 27 -0.024 -15.172 2.140 1.00 0.00 C ATOM 387 CZ PHE A 27 -0.842 -15.974 1.336 1.00 0.00 C ATOM 0 H PHE A 27 4.330 -12.774 -1.553 1.00 0.00 H new ATOM 0 HA PHE A 27 1.647 -13.395 -2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.257 -14.880 -0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.324 -13.762 0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.885 -15.743 -1.588 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.754 -13.957 2.220 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.145 -16.798 -0.630 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.276 -15.013 3.178 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.726 -16.434 1.753 1.00 0.00 H new ATOM 397 N ILE A 28 2.137 -11.174 0.334 1.00 0.00 N ATOM 398 CA ILE A 28 1.477 -10.152 1.141 1.00 0.00 C ATOM 399 C ILE A 28 2.095 -8.772 0.900 1.00 0.00 C ATOM 400 O ILE A 28 2.916 -8.307 1.691 1.00 0.00 O ATOM 401 CB ILE A 28 1.581 -10.514 2.625 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.992 -11.024 2.934 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.558 -11.601 2.964 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.183 -11.123 4.450 1.00 0.00 C ATOM 0 H ILE A 28 3.149 -11.219 0.454 1.00 0.00 H new ATOM 0 HA ILE A 28 0.428 -10.112 0.847 1.00 0.00 H new ATOM 0 HB ILE A 28 1.378 -9.627 3.225 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.146 -12.000 2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.735 -10.350 2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.635 -11.856 4.021 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.446 -11.235 2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.756 -12.488 2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.188 -11.486 4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.048 -10.139 4.899 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.450 -11.815 4.865 1.00 0.00 H new ATOM 416 N PRO A 29 1.719 -8.115 -0.172 1.00 0.00 N ATOM 417 CA PRO A 29 2.244 -6.758 -0.515 1.00 0.00 C ATOM 418 C PRO A 29 1.965 -5.744 0.574 1.00 0.00 C ATOM 419 O PRO A 29 0.938 -5.818 1.241 1.00 0.00 O ATOM 420 CB PRO A 29 1.461 -6.363 -1.764 1.00 0.00 C ATOM 421 CG PRO A 29 0.991 -7.645 -2.355 1.00 0.00 C ATOM 422 CD PRO A 29 0.754 -8.587 -1.177 1.00 0.00 C ATOM 0 HA PRO A 29 3.325 -6.780 -0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.622 -5.715 -1.513 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.090 -5.814 -2.465 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.076 -7.498 -2.928 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.734 -8.055 -3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.271 -8.525 -0.812 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.933 -9.627 -1.450 1.00 0.00 H new ATOM 430 N HIS A 30 2.865 -4.785 0.728 1.00 0.00 N ATOM 431 CA HIS A 30 2.678 -3.741 1.726 1.00 0.00 C ATOM 432 C HIS A 30 2.842 -2.368 1.093 1.00 0.00 C ATOM 433 O HIS A 30 3.590 -2.207 0.137 1.00 0.00 O ATOM 434 CB HIS A 30 3.684 -3.897 2.863 1.00 0.00 C ATOM 435 CG HIS A 30 3.466 -5.218 3.539 1.00 0.00 C ATOM 436 ND1 HIS A 30 2.607 -5.601 4.536 1.00 0.00 N flip ATOM 437 CD2 HIS A 30 4.185 -6.353 3.199 1.00 0.00 C flip ATOM 438 CE1 HIS A 30 2.787 -6.952 4.818 1.00 0.00 C flip ATOM 439 NE2 HIS A 30 3.749 -7.357 3.983 1.00 0.00 N flip ATOM 0 H HIS A 30 3.723 -4.707 0.182 1.00 0.00 H new ATOM 0 HA HIS A 30 1.669 -3.835 2.128 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.701 -3.837 2.475 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.568 -3.085 3.581 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.954 -6.420 2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.263 -7.545 5.553 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.109 -8.311 3.944 1.00 0.00 H new ATOM 447 N CYS A 31 2.132 -1.384 1.626 1.00 0.00 N ATOM 448 CA CYS A 31 2.215 -0.026 1.091 1.00 0.00 C ATOM 449 C CYS A 31 3.609 0.552 1.311 1.00 0.00 C ATOM 450 O CYS A 31 4.033 0.737 2.450 1.00 0.00 O ATOM 451 CB CYS A 31 1.194 0.870 1.794 1.00 0.00 C ATOM 452 SG CYS A 31 -0.477 0.479 1.221 1.00 0.00 S ATOM 0 H CYS A 31 1.499 -1.494 2.418 1.00 0.00 H new ATOM 0 HA CYS A 31 2.006 -0.066 0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.259 0.730 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.419 1.918 1.594 1.00 0.00 H new ATOM 457 N LYS A 32 4.307 0.853 0.217 1.00 0.00 N ATOM 458 CA LYS A 32 5.653 1.431 0.317 1.00 0.00 C ATOM 459 C LYS A 32 5.734 2.748 -0.448 1.00 0.00 C ATOM 460 O LYS A 32 5.402 2.804 -1.629 1.00 0.00 O ATOM 461 CB LYS A 32 6.690 0.468 -0.262 1.00 0.00 C ATOM 462 CG LYS A 32 6.675 -0.872 0.471 1.00 0.00 C ATOM 463 CD LYS A 32 7.049 -0.665 1.944 1.00 0.00 C ATOM 464 CE LYS A 32 7.502 -1.991 2.552 1.00 0.00 C ATOM 465 NZ LYS A 32 7.879 -1.779 3.979 1.00 0.00 N ATOM 0 H LYS A 32 3.973 0.711 -0.736 1.00 0.00 H new ATOM 0 HA LYS A 32 5.859 1.609 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.489 0.308 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.682 0.913 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.686 -1.325 0.398 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.377 -1.561 0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.845 0.075 2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.193 -0.275 2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.702 -2.728 2.481 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.351 -2.388 1.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.188 -2.681 4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.655 -1.089 4.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.057 -1.419 4.505 1.00 0.00 H new ATOM 479 N LYS A 33 6.184 3.802 0.231 1.00 0.00 N ATOM 480 CA LYS A 33 6.303 5.113 -0.400 1.00 0.00 C ATOM 481 C LYS A 33 7.409 5.140 -1.450 1.00 0.00 C ATOM 482 O LYS A 33 8.541 4.728 -1.195 1.00 0.00 O ATOM 483 CB LYS A 33 6.572 6.182 0.662 1.00 0.00 C ATOM 484 CG LYS A 33 6.544 7.566 0.011 1.00 0.00 C ATOM 485 CD LYS A 33 6.536 8.639 1.100 1.00 0.00 C ATOM 486 CE LYS A 33 5.114 9.177 1.273 1.00 0.00 C ATOM 487 NZ LYS A 33 5.066 10.101 2.440 1.00 0.00 N ATOM 0 H LYS A 33 6.470 3.774 1.210 1.00 0.00 H new ATOM 0 HA LYS A 33 5.360 5.323 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.821 6.124 1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.541 6.008 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.413 7.694 -0.635 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.661 7.666 -0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.895 8.221 2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.213 9.450 0.832 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.800 9.700 0.370 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.418 8.351 1.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.099 10.465 2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.348 9.589 3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.718 10.895 2.281 1.00 0.00 H new