USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 70:sc= -0.2 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 120:sc= -0.964 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.160 -11.355 -10.104 1.00 2.03 N ATOM 2 CA ALA A 1 -1.358 -10.516 -9.174 1.00 1.49 C ATOM 3 C ALA A 1 -2.058 -10.365 -7.825 1.00 1.02 C ATOM 4 O ALA A 1 -3.160 -9.819 -7.745 1.00 1.24 O ATOM 5 CB ALA A 1 -1.094 -9.148 -9.788 1.00 2.09 C ATOM 0 H1 ALA A 1 -1.661 -11.441 -11.012 1.00 2.03 H new ATOM 0 H2 ALA A 1 -2.293 -12.300 -9.692 1.00 2.03 H new ATOM 0 H3 ALA A 1 -3.088 -10.911 -10.259 1.00 2.03 H new ATOM 0 HA ALA A 1 -0.405 -11.017 -9.006 1.00 1.49 H new ATOM 0 HB1 ALA A 1 -0.506 -8.546 -9.095 1.00 2.09 H new ATOM 0 HB2 ALA A 1 -0.544 -9.268 -10.721 1.00 2.09 H new ATOM 0 HB3 ALA A 1 -2.043 -8.649 -9.987 1.00 2.09 H new ATOM 13 N ALA A 2 -1.408 -10.852 -6.766 1.00 0.62 N ATOM 14 CA ALA A 2 -1.964 -10.772 -5.418 1.00 0.40 C ATOM 15 C ALA A 2 -1.544 -9.477 -4.727 1.00 0.36 C ATOM 16 O ALA A 2 -0.352 -9.207 -4.567 1.00 0.51 O ATOM 17 CB ALA A 2 -1.534 -11.978 -4.595 1.00 0.77 C ATOM 0 H ALA A 2 -0.496 -11.306 -6.818 1.00 0.62 H new ATOM 0 HA ALA A 2 -3.051 -10.773 -5.499 1.00 0.40 H new ATOM 0 HB1 ALA A 2 -1.956 -11.904 -3.593 1.00 0.77 H new ATOM 0 HB2 ALA A 2 -1.891 -12.890 -5.073 1.00 0.77 H new ATOM 0 HB3 ALA A 2 -0.446 -12.005 -4.529 1.00 0.77 H new ATOM 23 N CYS A 3 -2.533 -8.681 -4.318 1.00 0.30 N ATOM 24 CA CYS A 3 -2.269 -7.413 -3.641 1.00 0.29 C ATOM 25 C CYS A 3 -2.061 -7.630 -2.144 1.00 0.31 C ATOM 26 O CYS A 3 -2.945 -8.145 -1.454 1.00 0.44 O ATOM 27 CB CYS A 3 -3.425 -6.432 -3.875 1.00 0.31 C ATOM 28 SG CYS A 3 -2.952 -4.677 -3.737 1.00 0.47 S ATOM 0 H CYS A 3 -3.523 -8.893 -4.444 1.00 0.30 H new ATOM 0 HA CYS A 3 -1.356 -6.989 -4.058 1.00 0.29 H new ATOM 0 HB2 CYS A 3 -3.841 -6.608 -4.867 1.00 0.31 H new ATOM 0 HB3 CYS A 3 -4.216 -6.642 -3.155 1.00 0.31 H new ATOM 33 N TYR A 4 -0.889 -7.233 -1.646 1.00 0.24 N ATOM 34 CA TYR A 4 -0.564 -7.381 -0.231 1.00 0.27 C ATOM 35 C TYR A 4 -0.392 -6.020 0.433 1.00 0.23 C ATOM 36 O TYR A 4 0.327 -5.160 -0.077 1.00 0.34 O ATOM 37 CB TYR A 4 0.716 -8.201 -0.055 1.00 0.31 C ATOM 38 CG TYR A 4 0.467 -9.660 0.257 1.00 0.41 C ATOM 39 CD1 TYR A 4 -0.030 -10.523 -0.712 1.00 1.29 C ATOM 40 CD2 TYR A 4 0.729 -10.170 1.521 1.00 1.22 C ATOM 41 CE1 TYR A 4 -0.259 -11.855 -0.428 1.00 1.34 C ATOM 42 CE2 TYR A 4 0.503 -11.502 1.813 1.00 1.26 C ATOM 43 CZ TYR A 4 0.009 -12.340 0.835 1.00 0.63 C ATOM 44 OH TYR A 4 -0.217 -13.666 1.122 1.00 0.74 O ATOM 0 H TYR A 4 -0.150 -6.806 -2.204 1.00 0.24 H new ATOM 0 HA TYR A 4 -1.393 -7.904 0.247 1.00 0.27 H new ATOM 0 HB2 TYR A 4 1.310 -8.130 -0.966 1.00 0.31 H new ATOM 0 HB3 TYR A 4 1.310 -7.763 0.748 1.00 0.31 H new ATOM 0 HD1 TYR A 4 -0.240 -10.146 -1.702 1.00 1.29 H new ATOM 0 HD2 TYR A 4 1.116 -9.516 2.288 1.00 1.22 H new ATOM 0 HE1 TYR A 4 -0.646 -12.514 -1.191 1.00 1.34 H new ATOM 0 HE2 TYR A 4 0.712 -11.884 2.801 1.00 1.26 H new ATOM 0 HH TYR A 4 0.025 -13.845 2.055 1.00 0.74 H new ATOM 54 N SER A 5 -1.047 -5.837 1.577 1.00 0.25 N ATOM 55 CA SER A 5 -0.955 -4.581 2.317 1.00 0.26 C ATOM 56 C SER A 5 0.448 -4.386 2.893 1.00 0.21 C ATOM 57 O SER A 5 0.891 -3.253 3.087 1.00 0.20 O ATOM 58 CB SER A 5 -1.996 -4.540 3.441 1.00 0.40 C ATOM 59 OG SER A 5 -1.836 -5.632 4.332 1.00 1.20 O ATOM 0 H SER A 5 -1.645 -6.540 2.011 1.00 0.25 H new ATOM 0 HA SER A 5 -1.157 -3.767 1.621 1.00 0.26 H new ATOM 0 HB2 SER A 5 -1.904 -3.603 3.991 1.00 0.40 H new ATOM 0 HB3 SER A 5 -2.998 -4.561 3.012 1.00 0.40 H new ATOM 0 HG SER A 5 -2.512 -5.579 5.039 1.00 1.20 H new ATOM 65 N SER A 6 1.149 -5.495 3.149 1.00 0.23 N ATOM 66 CA SER A 6 2.505 -5.437 3.686 1.00 0.25 C ATOM 67 C SER A 6 3.483 -4.981 2.608 1.00 0.23 C ATOM 68 O SER A 6 4.366 -4.163 2.868 1.00 0.24 O ATOM 69 CB SER A 6 2.925 -6.802 4.241 1.00 0.35 C ATOM 70 OG SER A 6 2.421 -6.996 5.551 1.00 1.00 O ATOM 0 H SER A 6 0.798 -6.440 2.992 1.00 0.23 H new ATOM 0 HA SER A 6 2.521 -4.714 4.502 1.00 0.25 H new ATOM 0 HB2 SER A 6 2.559 -7.593 3.586 1.00 0.35 H new ATOM 0 HB3 SER A 6 4.013 -6.875 4.252 1.00 0.35 H new ATOM 0 HG SER A 6 2.701 -7.875 5.882 1.00 1.00 H new ATOM 76 N ASP A 7 3.299 -5.493 1.390 1.00 0.23 N ATOM 77 CA ASP A 7 4.144 -5.114 0.266 1.00 0.29 C ATOM 78 C ASP A 7 3.832 -3.682 -0.132 1.00 0.26 C ATOM 79 O ASP A 7 4.735 -2.868 -0.327 1.00 0.29 O ATOM 80 CB ASP A 7 3.909 -6.052 -0.919 1.00 0.39 C ATOM 81 CG ASP A 7 5.200 -6.471 -1.596 1.00 0.51 C ATOM 82 OD1 ASP A 7 5.717 -5.691 -2.423 1.00 1.15 O ATOM 83 OD2 ASP A 7 5.695 -7.579 -1.298 1.00 1.27 O ATOM 0 H ASP A 7 2.572 -6.170 1.161 1.00 0.23 H new ATOM 0 HA ASP A 7 5.190 -5.191 0.561 1.00 0.29 H new ATOM 0 HB2 ASP A 7 3.379 -6.940 -0.575 1.00 0.39 H new ATOM 0 HB3 ASP A 7 3.265 -5.558 -1.647 1.00 0.39 H new ATOM 88 N CYS A 8 2.536 -3.385 -0.217 1.00 0.26 N ATOM 89 CA CYS A 8 2.069 -2.046 -0.550 1.00 0.34 C ATOM 90 C CYS A 8 2.716 -1.027 0.366 1.00 0.25 C ATOM 91 O CYS A 8 3.290 -0.036 -0.087 1.00 0.23 O ATOM 92 CB CYS A 8 0.557 -1.956 -0.381 1.00 0.52 C ATOM 93 SG CYS A 8 -0.114 -0.288 -0.671 1.00 1.09 S ATOM 0 H CYS A 8 1.789 -4.061 -0.058 1.00 0.26 H new ATOM 0 HA CYS A 8 2.337 -1.840 -1.586 1.00 0.34 H new ATOM 0 HB2 CYS A 8 0.081 -2.654 -1.070 1.00 0.52 H new ATOM 0 HB3 CYS A 8 0.293 -2.274 0.628 1.00 0.52 H new ATOM 98 N ARG A 9 2.608 -1.289 1.665 1.00 0.24 N ATOM 99 CA ARG A 9 3.171 -0.412 2.676 1.00 0.26 C ATOM 100 C ARG A 9 4.663 -0.187 2.447 1.00 0.21 C ATOM 101 O ARG A 9 5.133 0.947 2.508 1.00 0.24 O ATOM 102 CB ARG A 9 2.947 -0.983 4.073 1.00 0.29 C ATOM 103 CG ARG A 9 3.857 -0.352 5.104 1.00 0.32 C ATOM 104 CD ARG A 9 3.287 -0.459 6.509 1.00 0.82 C ATOM 105 NE ARG A 9 3.933 -1.515 7.288 1.00 1.46 N ATOM 106 CZ ARG A 9 3.811 -1.650 8.612 1.00 1.96 C ATOM 107 NH1 ARG A 9 3.063 -0.801 9.312 1.00 2.15 N ATOM 108 NH2 ARG A 9 4.438 -2.641 9.236 1.00 2.90 N ATOM 0 H ARG A 9 2.131 -2.109 2.040 1.00 0.24 H new ATOM 0 HA ARG A 9 2.659 0.547 2.596 1.00 0.26 H new ATOM 0 HB2 ARG A 9 1.908 -0.827 4.365 1.00 0.29 H new ATOM 0 HB3 ARG A 9 3.115 -2.060 4.054 1.00 0.29 H new ATOM 0 HG2 ARG A 9 4.833 -0.836 5.071 1.00 0.32 H new ATOM 0 HG3 ARG A 9 4.014 0.698 4.855 1.00 0.32 H new ATOM 0 HD2 ARG A 9 3.409 0.495 7.022 1.00 0.82 H new ATOM 0 HD3 ARG A 9 2.216 -0.656 6.451 1.00 0.82 H new ATOM 0 HE ARG A 9 4.513 -2.190 6.790 1.00 1.46 H new ATOM 0 HH11 ARG A 9 2.577 -0.040 8.838 1.00 2.15 H new ATOM 0 HH12 ARG A 9 2.976 -0.912 10.322 1.00 2.15 H new ATOM 0 HH21 ARG A 9 5.011 -3.297 8.705 1.00 2.90 H new ATOM 0 HH22 ARG A 9 4.347 -2.746 10.246 1.00 2.90 H new ATOM 122 N VAL A 10 5.407 -1.267 2.183 1.00 0.17 N ATOM 123 CA VAL A 10 6.845 -1.154 1.945 1.00 0.20 C ATOM 124 C VAL A 10 7.119 -0.223 0.768 1.00 0.17 C ATOM 125 O VAL A 10 8.036 0.599 0.816 1.00 0.19 O ATOM 126 CB VAL A 10 7.494 -2.533 1.682 1.00 0.24 C ATOM 127 CG1 VAL A 10 8.968 -2.382 1.330 1.00 0.34 C ATOM 128 CG2 VAL A 10 7.321 -3.446 2.889 1.00 0.28 C ATOM 0 H VAL A 10 5.040 -2.217 2.130 1.00 0.17 H new ATOM 0 HA VAL A 10 7.291 -0.738 2.848 1.00 0.20 H new ATOM 0 HB VAL A 10 6.988 -2.989 0.831 1.00 0.24 H new ATOM 0 HG11 VAL A 10 9.402 -3.366 1.150 1.00 0.34 H new ATOM 0 HG12 VAL A 10 9.067 -1.772 0.432 1.00 0.34 H new ATOM 0 HG13 VAL A 10 9.492 -1.900 2.156 1.00 0.34 H new ATOM 0 HG21 VAL A 10 7.784 -4.411 2.684 1.00 0.28 H new ATOM 0 HG22 VAL A 10 7.796 -2.993 3.759 1.00 0.28 H new ATOM 0 HG23 VAL A 10 6.259 -3.588 3.088 1.00 0.28 H new ATOM 138 N LYS A 11 6.297 -0.341 -0.274 1.00 0.16 N ATOM 139 CA LYS A 11 6.424 0.506 -1.455 1.00 0.16 C ATOM 140 C LYS A 11 6.087 1.952 -1.111 1.00 0.15 C ATOM 141 O LYS A 11 6.617 2.882 -1.719 1.00 0.16 O ATOM 142 CB LYS A 11 5.504 0.010 -2.570 1.00 0.19 C ATOM 143 CG LYS A 11 5.891 -1.354 -3.121 1.00 0.38 C ATOM 144 CD LYS A 11 4.711 -2.044 -3.785 1.00 0.91 C ATOM 145 CE LYS A 11 5.164 -3.199 -4.666 1.00 1.46 C ATOM 146 NZ LYS A 11 4.032 -4.089 -5.049 1.00 2.51 N ATOM 0 H LYS A 11 5.535 -1.017 -0.322 1.00 0.16 H new ATOM 0 HA LYS A 11 7.456 0.457 -1.802 1.00 0.16 H new ATOM 0 HB2 LYS A 11 4.483 -0.037 -2.192 1.00 0.19 H new ATOM 0 HB3 LYS A 11 5.510 0.736 -3.383 1.00 0.19 H new ATOM 0 HG2 LYS A 11 6.700 -1.239 -3.843 1.00 0.38 H new ATOM 0 HG3 LYS A 11 6.271 -1.979 -2.313 1.00 0.38 H new ATOM 0 HD2 LYS A 11 4.028 -2.414 -3.021 1.00 0.91 H new ATOM 0 HD3 LYS A 11 4.157 -1.322 -4.386 1.00 0.91 H new ATOM 0 HE2 LYS A 11 5.635 -2.805 -5.566 1.00 1.46 H new ATOM 0 HE3 LYS A 11 5.920 -3.781 -4.139 1.00 1.46 H new ATOM 0 HZ1 LYS A 11 4.385 -4.862 -5.649 1.00 2.51 H new ATOM 0 HZ2 LYS A 11 3.598 -4.487 -4.192 1.00 2.51 H new ATOM 0 HZ3 LYS A 11 3.322 -3.541 -5.574 1.00 2.51 H new ATOM 160 N CYS A 12 5.213 2.132 -0.122 1.00 0.16 N ATOM 161 CA CYS A 12 4.817 3.463 0.315 1.00 0.18 C ATOM 162 C CYS A 12 5.881 4.058 1.238 1.00 0.19 C ATOM 163 O CYS A 12 6.223 5.233 1.121 1.00 0.22 O ATOM 164 CB CYS A 12 3.454 3.416 1.015 1.00 0.18 C ATOM 165 SG CYS A 12 2.082 2.904 -0.072 1.00 0.22 S ATOM 0 H CYS A 12 4.767 1.370 0.390 1.00 0.16 H new ATOM 0 HA CYS A 12 4.726 4.104 -0.562 1.00 0.18 H new ATOM 0 HB2 CYS A 12 3.513 2.727 1.858 1.00 0.18 H new ATOM 0 HB3 CYS A 12 3.232 4.402 1.424 1.00 0.18 H new ATOM 170 N VAL A 13 6.426 3.233 2.138 1.00 0.22 N ATOM 171 CA VAL A 13 7.472 3.685 3.053 1.00 0.26 C ATOM 172 C VAL A 13 8.698 4.158 2.270 1.00 0.25 C ATOM 173 O VAL A 13 9.354 5.128 2.651 1.00 0.27 O ATOM 174 CB VAL A 13 7.881 2.565 4.036 1.00 0.31 C ATOM 175 CG1 VAL A 13 9.104 2.970 4.849 1.00 0.36 C ATOM 176 CG2 VAL A 13 6.720 2.210 4.956 1.00 0.36 C ATOM 0 H VAL A 13 6.160 2.255 2.250 1.00 0.22 H new ATOM 0 HA VAL A 13 7.069 4.518 3.630 1.00 0.26 H new ATOM 0 HB VAL A 13 8.142 1.683 3.452 1.00 0.31 H new ATOM 0 HG11 VAL A 13 9.370 2.164 5.532 1.00 0.36 H new ATOM 0 HG12 VAL A 13 9.939 3.166 4.177 1.00 0.36 H new ATOM 0 HG13 VAL A 13 8.879 3.871 5.420 1.00 0.36 H new ATOM 0 HG21 VAL A 13 7.027 1.420 5.641 1.00 0.36 H new ATOM 0 HG22 VAL A 13 6.426 3.091 5.527 1.00 0.36 H new ATOM 0 HG23 VAL A 13 5.875 1.865 4.359 1.00 0.36 H new ATOM 186 N ALA A 14 8.986 3.468 1.164 1.00 0.24 N ATOM 187 CA ALA A 14 10.118 3.811 0.307 1.00 0.27 C ATOM 188 C ALA A 14 9.793 4.994 -0.606 1.00 0.26 C ATOM 189 O ALA A 14 10.690 5.736 -1.008 1.00 0.30 O ATOM 190 CB ALA A 14 10.526 2.611 -0.527 1.00 0.32 C ATOM 0 H ALA A 14 8.446 2.665 0.842 1.00 0.24 H new ATOM 0 HA ALA A 14 10.947 4.102 0.953 1.00 0.27 H new ATOM 0 HB1 ALA A 14 11.371 2.879 -1.162 1.00 0.32 H new ATOM 0 HB2 ALA A 14 10.813 1.791 0.131 1.00 0.32 H new ATOM 0 HB3 ALA A 14 9.688 2.300 -1.151 1.00 0.32 H new ATOM 196 N MET A 15 8.508 5.165 -0.931 1.00 0.23 N ATOM 197 CA MET A 15 8.076 6.262 -1.797 1.00 0.26 C ATOM 198 C MET A 15 7.662 7.493 -0.979 1.00 0.25 C ATOM 199 O MET A 15 7.054 8.423 -1.515 1.00 0.32 O ATOM 200 CB MET A 15 6.913 5.811 -2.686 1.00 0.27 C ATOM 201 CG MET A 15 7.339 4.908 -3.832 1.00 0.55 C ATOM 202 SD MET A 15 5.935 4.210 -4.724 1.00 1.43 S ATOM 203 CE MET A 15 6.773 3.346 -6.050 1.00 1.93 C ATOM 0 H MET A 15 7.753 4.560 -0.608 1.00 0.23 H new ATOM 0 HA MET A 15 8.922 6.541 -2.425 1.00 0.26 H new ATOM 0 HB2 MET A 15 6.181 5.286 -2.073 1.00 0.27 H new ATOM 0 HB3 MET A 15 6.415 6.691 -3.093 1.00 0.27 H new ATOM 0 HG2 MET A 15 7.960 5.476 -4.526 1.00 0.55 H new ATOM 0 HG3 MET A 15 7.956 4.098 -3.442 1.00 0.55 H new ATOM 0 HE1 MET A 15 6.037 2.861 -6.691 1.00 1.93 H new ATOM 0 HE2 MET A 15 7.353 4.057 -6.638 1.00 1.93 H new ATOM 0 HE3 MET A 15 7.440 2.593 -5.629 1.00 1.93 H new ATOM 213 N GLY A 16 8.012 7.501 0.311 1.00 0.22 N ATOM 214 CA GLY A 16 7.684 8.631 1.169 1.00 0.24 C ATOM 215 C GLY A 16 6.252 8.610 1.675 1.00 0.17 C ATOM 216 O GLY A 16 5.461 9.496 1.347 1.00 0.15 O ATOM 0 H GLY A 16 8.516 6.745 0.775 1.00 0.22 H new ATOM 0 HA2 GLY A 16 8.363 8.639 2.022 1.00 0.24 H new ATOM 0 HA3 GLY A 16 7.853 9.556 0.619 1.00 0.24 H new ATOM 220 N PHE A 17 5.924 7.603 2.484 1.00 0.18 N ATOM 221 CA PHE A 17 4.582 7.468 3.054 1.00 0.16 C ATOM 222 C PHE A 17 4.655 6.879 4.463 1.00 0.25 C ATOM 223 O PHE A 17 5.694 6.352 4.869 1.00 0.32 O ATOM 224 CB PHE A 17 3.702 6.592 2.159 1.00 0.12 C ATOM 225 CG PHE A 17 3.375 7.217 0.834 1.00 0.14 C ATOM 226 CD1 PHE A 17 2.320 8.102 0.717 1.00 1.18 C ATOM 227 CD2 PHE A 17 4.124 6.920 -0.290 1.00 1.22 C ATOM 228 CE1 PHE A 17 2.017 8.682 -0.501 1.00 1.19 C ATOM 229 CE2 PHE A 17 3.828 7.495 -1.510 1.00 1.24 C ATOM 230 CZ PHE A 17 2.773 8.378 -1.615 1.00 0.28 C ATOM 0 H PHE A 17 6.572 6.865 2.761 1.00 0.18 H new ATOM 0 HA PHE A 17 4.135 8.461 3.114 1.00 0.16 H new ATOM 0 HB2 PHE A 17 4.207 5.641 1.987 1.00 0.12 H new ATOM 0 HB3 PHE A 17 2.773 6.369 2.684 1.00 0.12 H new ATOM 0 HD1 PHE A 17 1.726 8.343 1.586 1.00 1.18 H new ATOM 0 HD2 PHE A 17 4.951 6.230 -0.213 1.00 1.22 H new ATOM 0 HE1 PHE A 17 1.190 9.372 -0.581 1.00 1.19 H new ATOM 0 HE2 PHE A 17 4.421 7.254 -2.380 1.00 1.24 H new ATOM 0 HZ PHE A 17 2.539 8.831 -2.567 1.00 0.28 H new ATOM 240 N SER A 18 3.553 6.976 5.209 1.00 0.28 N ATOM 241 CA SER A 18 3.513 6.456 6.578 1.00 0.38 C ATOM 242 C SER A 18 3.007 5.010 6.649 1.00 0.36 C ATOM 243 O SER A 18 2.970 4.423 7.732 1.00 0.43 O ATOM 244 CB SER A 18 2.645 7.356 7.463 1.00 0.47 C ATOM 245 OG SER A 18 3.178 7.451 8.772 1.00 1.13 O ATOM 0 H SER A 18 2.684 7.406 4.893 1.00 0.28 H new ATOM 0 HA SER A 18 4.539 6.456 6.945 1.00 0.38 H new ATOM 0 HB2 SER A 18 2.578 8.350 7.021 1.00 0.47 H new ATOM 0 HB3 SER A 18 1.631 6.958 7.508 1.00 0.47 H new ATOM 0 HG SER A 18 2.607 8.032 9.316 1.00 1.13 H new ATOM 251 N SER A 19 2.632 4.441 5.499 1.00 0.29 N ATOM 252 CA SER A 19 2.132 3.060 5.427 1.00 0.33 C ATOM 253 C SER A 19 1.454 2.787 4.083 1.00 0.19 C ATOM 254 O SER A 19 1.475 3.627 3.185 1.00 0.15 O ATOM 255 CB SER A 19 1.145 2.777 6.568 1.00 0.49 C ATOM 256 OG SER A 19 1.740 1.978 7.577 1.00 0.65 O ATOM 0 H SER A 19 2.665 4.918 4.598 1.00 0.29 H new ATOM 0 HA SER A 19 2.991 2.396 5.526 1.00 0.33 H new ATOM 0 HB2 SER A 19 0.805 3.718 7.000 1.00 0.49 H new ATOM 0 HB3 SER A 19 0.264 2.271 6.173 1.00 0.49 H new ATOM 0 HG SER A 19 2.420 2.502 8.050 1.00 0.65 H new ATOM 262 N GLY A 20 0.855 1.604 3.960 1.00 0.16 N ATOM 263 CA GLY A 20 0.168 1.225 2.731 1.00 0.15 C ATOM 264 C GLY A 20 -0.679 -0.022 2.907 1.00 0.22 C ATOM 265 O GLY A 20 -0.434 -0.820 3.815 1.00 0.33 O ATOM 0 H GLY A 20 0.832 0.896 4.694 1.00 0.16 H new ATOM 0 HA2 GLY A 20 -0.466 2.049 2.403 1.00 0.15 H new ATOM 0 HA3 GLY A 20 0.903 1.055 1.944 1.00 0.15 H new ATOM 269 N LYS A 21 -1.680 -0.195 2.041 1.00 0.20 N ATOM 270 CA LYS A 21 -2.557 -1.353 2.112 1.00 0.28 C ATOM 271 C LYS A 21 -3.004 -1.790 0.731 1.00 0.17 C ATOM 272 O LYS A 21 -2.552 -1.273 -0.285 1.00 0.20 O ATOM 273 CB LYS A 21 -3.792 -1.050 2.959 1.00 0.44 C ATOM 274 CG LYS A 21 -4.726 -0.023 2.334 1.00 0.97 C ATOM 275 CD LYS A 21 -6.000 0.149 3.145 1.00 1.26 C ATOM 276 CE LYS A 21 -7.188 0.480 2.254 1.00 2.09 C ATOM 277 NZ LYS A 21 -8.486 0.183 2.921 1.00 2.88 N ATOM 0 H LYS A 21 -1.899 0.454 1.285 1.00 0.20 H new ATOM 0 HA LYS A 21 -1.987 -2.159 2.574 1.00 0.28 H new ATOM 0 HB2 LYS A 21 -4.343 -1.975 3.126 1.00 0.44 H new ATOM 0 HB3 LYS A 21 -3.472 -0.689 3.936 1.00 0.44 H new ATOM 0 HG2 LYS A 21 -4.213 0.935 2.256 1.00 0.97 H new ATOM 0 HG3 LYS A 21 -4.980 -0.332 1.320 1.00 0.97 H new ATOM 0 HD2 LYS A 21 -6.205 -0.766 3.701 1.00 1.26 H new ATOM 0 HD3 LYS A 21 -5.861 0.944 3.878 1.00 1.26 H new ATOM 0 HE2 LYS A 21 -7.154 1.535 1.981 1.00 2.09 H new ATOM 0 HE3 LYS A 21 -7.117 -0.091 1.328 1.00 2.09 H new ATOM 0 HZ1 LYS A 21 -9.269 0.423 2.280 1.00 2.88 H new ATOM 0 HZ2 LYS A 21 -8.531 -0.828 3.159 1.00 2.88 H new ATOM 0 HZ3 LYS A 21 -8.566 0.747 3.791 1.00 2.88 H new ATOM 291 N CYS A 22 -3.912 -2.742 0.718 1.00 0.19 N ATOM 292 CA CYS A 22 -4.455 -3.270 -0.521 1.00 0.18 C ATOM 293 C CYS A 22 -5.968 -3.412 -0.438 1.00 0.24 C ATOM 294 O CYS A 22 -6.499 -4.024 0.490 1.00 0.36 O ATOM 295 CB CYS A 22 -3.818 -4.615 -0.829 1.00 0.40 C ATOM 296 SG CYS A 22 -2.297 -4.499 -1.825 1.00 0.58 S ATOM 0 H CYS A 22 -4.295 -3.172 1.560 1.00 0.19 H new ATOM 0 HA CYS A 22 -4.226 -2.570 -1.324 1.00 0.18 H new ATOM 0 HB2 CYS A 22 -3.589 -5.121 0.109 1.00 0.40 H new ATOM 0 HB3 CYS A 22 -4.541 -5.236 -1.358 1.00 0.40 H new ATOM 301 N ILE A 23 -6.652 -2.848 -1.426 1.00 0.33 N ATOM 302 CA ILE A 23 -8.099 -2.906 -1.498 1.00 0.52 C ATOM 303 C ILE A 23 -8.511 -4.058 -2.429 1.00 0.54 C ATOM 304 O ILE A 23 -7.818 -5.077 -2.467 1.00 0.55 O ATOM 305 CB ILE A 23 -8.658 -1.536 -1.967 1.00 0.65 C ATOM 306 CG1 ILE A 23 -10.120 -1.380 -1.549 1.00 1.39 C ATOM 307 CG2 ILE A 23 -8.487 -1.342 -3.470 1.00 0.70 C ATOM 308 CD1 ILE A 23 -10.318 -0.430 -0.388 1.00 1.83 C ATOM 0 H ILE A 23 -6.217 -2.340 -2.196 1.00 0.33 H new ATOM 0 HA ILE A 23 -8.523 -3.105 -0.514 1.00 0.52 H new ATOM 0 HB ILE A 23 -8.078 -0.754 -1.476 1.00 0.65 H new ATOM 0 HG12 ILE A 23 -10.697 -1.024 -2.402 1.00 1.39 H new ATOM 0 HG13 ILE A 23 -10.519 -2.358 -1.280 1.00 1.39 H new ATOM 0 HG21 ILE A 23 -8.890 -0.372 -3.760 1.00 0.70 H new ATOM 0 HG22 ILE A 23 -7.428 -1.385 -3.724 1.00 0.70 H new ATOM 0 HG23 ILE A 23 -9.020 -2.130 -4.002 1.00 0.70 H new ATOM 0 HD11 ILE A 23 -11.379 -0.368 -0.146 1.00 1.83 H new ATOM 0 HD12 ILE A 23 -9.768 -0.796 0.479 1.00 1.83 H new ATOM 0 HD13 ILE A 23 -9.950 0.559 -0.660 1.00 1.83 H new ATOM 320 N ASN A 24 -9.617 -3.915 -3.173 1.00 0.61 N ATOM 321 CA ASN A 24 -10.072 -4.954 -4.088 1.00 0.64 C ATOM 322 C ASN A 24 -8.889 -5.601 -4.811 1.00 0.54 C ATOM 323 O ASN A 24 -8.804 -6.825 -4.920 1.00 0.67 O ATOM 324 CB ASN A 24 -11.042 -4.365 -5.114 1.00 0.68 C ATOM 325 CG ASN A 24 -12.428 -4.976 -5.023 1.00 0.85 C ATOM 326 OD1 ASN A 24 -12.765 -5.891 -5.775 1.00 0.91 O ATOM 327 ND2 ASN A 24 -13.241 -4.473 -4.099 1.00 1.18 N ATOM 0 H ASN A 24 -10.210 -3.085 -3.154 1.00 0.61 H new ATOM 0 HA ASN A 24 -10.584 -5.719 -3.504 1.00 0.64 H new ATOM 0 HB2 ASN A 24 -11.113 -3.288 -4.965 1.00 0.68 H new ATOM 0 HB3 ASN A 24 -10.645 -4.522 -6.117 1.00 0.68 H new ATOM 0 HD21 ASN A 24 -14.185 -4.845 -3.993 1.00 1.18 H new ATOM 0 HD22 ASN A 24 -12.921 -3.715 -3.496 1.00 1.18 H new ATOM 334 N SER A 25 -7.976 -4.753 -5.281 1.00 0.44 N ATOM 335 CA SER A 25 -6.773 -5.191 -5.978 1.00 0.51 C ATOM 336 C SER A 25 -5.893 -3.988 -6.329 1.00 0.53 C ATOM 337 O SER A 25 -5.253 -3.960 -7.383 1.00 0.71 O ATOM 338 CB SER A 25 -7.137 -5.972 -7.248 1.00 0.62 C ATOM 339 OG SER A 25 -6.154 -6.947 -7.545 1.00 1.13 O ATOM 0 H SER A 25 -8.052 -3.740 -5.188 1.00 0.44 H new ATOM 0 HA SER A 25 -6.214 -5.852 -5.315 1.00 0.51 H new ATOM 0 HB2 SER A 25 -8.105 -6.455 -7.117 1.00 0.62 H new ATOM 0 HB3 SER A 25 -7.236 -5.283 -8.087 1.00 0.62 H new ATOM 0 HG SER A 25 -6.409 -7.432 -8.357 1.00 1.13 H new ATOM 345 N LYS A 26 -5.876 -2.987 -5.440 1.00 0.44 N ATOM 346 CA LYS A 26 -5.088 -1.774 -5.664 1.00 0.57 C ATOM 347 C LYS A 26 -4.439 -1.267 -4.373 1.00 0.45 C ATOM 348 O LYS A 26 -5.122 -0.994 -3.385 1.00 0.48 O ATOM 349 CB LYS A 26 -5.972 -0.675 -6.262 1.00 0.75 C ATOM 350 CG LYS A 26 -6.395 -0.946 -7.697 1.00 1.37 C ATOM 351 CD LYS A 26 -7.456 0.041 -8.164 1.00 1.54 C ATOM 352 CE LYS A 26 -8.549 -0.650 -8.966 1.00 2.08 C ATOM 353 NZ LYS A 26 -8.154 -0.854 -10.387 1.00 2.61 N ATOM 0 H LYS A 26 -6.397 -2.995 -4.563 1.00 0.44 H new ATOM 0 HA LYS A 26 -4.291 -2.027 -6.363 1.00 0.57 H new ATOM 0 HB2 LYS A 26 -6.863 -0.562 -5.645 1.00 0.75 H new ATOM 0 HB3 LYS A 26 -5.435 0.273 -6.223 1.00 0.75 H new ATOM 0 HG2 LYS A 26 -5.526 -0.883 -8.351 1.00 1.37 H new ATOM 0 HG3 LYS A 26 -6.782 -1.962 -7.777 1.00 1.37 H new ATOM 0 HD2 LYS A 26 -7.897 0.538 -7.300 1.00 1.54 H new ATOM 0 HD3 LYS A 26 -6.990 0.815 -8.774 1.00 1.54 H new ATOM 0 HE2 LYS A 26 -8.778 -1.614 -8.511 1.00 2.08 H new ATOM 0 HE3 LYS A 26 -9.461 -0.054 -8.925 1.00 2.08 H new ATOM 0 HZ1 LYS A 26 -8.927 -1.327 -10.898 1.00 2.61 H new ATOM 0 HZ2 LYS A 26 -7.960 0.067 -10.829 1.00 2.61 H new ATOM 0 HZ3 LYS A 26 -7.299 -1.444 -10.428 1.00 2.61 H new ATOM 367 N CYS A 27 -3.112 -1.138 -4.406 1.00 0.64 N ATOM 368 CA CYS A 27 -2.336 -0.664 -3.281 1.00 0.55 C ATOM 369 C CYS A 27 -2.548 0.824 -3.051 1.00 0.52 C ATOM 370 O CYS A 27 -2.482 1.635 -3.978 1.00 0.62 O ATOM 371 CB CYS A 27 -0.862 -0.949 -3.545 1.00 0.59 C ATOM 372 SG CYS A 27 0.315 0.090 -2.614 1.00 0.48 S ATOM 0 H CYS A 27 -2.549 -1.364 -5.226 1.00 0.64 H new ATOM 0 HA CYS A 27 -2.663 -1.186 -2.382 1.00 0.55 H new ATOM 0 HB2 CYS A 27 -0.663 -1.994 -3.309 1.00 0.59 H new ATOM 0 HB3 CYS A 27 -0.670 -0.821 -4.610 1.00 0.59 H new ATOM 377 N LYS A 28 -2.782 1.155 -1.799 1.00 0.43 N ATOM 378 CA LYS A 28 -2.990 2.534 -1.374 1.00 0.44 C ATOM 379 C LYS A 28 -1.946 2.910 -0.332 1.00 0.35 C ATOM 380 O LYS A 28 -1.512 2.065 0.451 1.00 0.34 O ATOM 381 CB LYS A 28 -4.396 2.716 -0.802 1.00 0.49 C ATOM 382 CG LYS A 28 -4.660 4.109 -0.251 1.00 1.33 C ATOM 383 CD LYS A 28 -6.124 4.296 0.118 1.00 2.00 C ATOM 384 CE LYS A 28 -6.356 5.618 0.834 1.00 2.38 C ATOM 385 NZ LYS A 28 -7.177 6.558 0.019 1.00 2.66 N ATOM 0 H LYS A 28 -2.835 0.476 -1.039 1.00 0.43 H new ATOM 0 HA LYS A 28 -2.887 3.188 -2.240 1.00 0.44 H new ATOM 0 HB2 LYS A 28 -5.126 2.500 -1.582 1.00 0.49 H new ATOM 0 HB3 LYS A 28 -4.552 1.986 -0.008 1.00 0.49 H new ATOM 0 HG2 LYS A 28 -4.038 4.277 0.628 1.00 1.33 H new ATOM 0 HG3 LYS A 28 -4.373 4.855 -0.992 1.00 1.33 H new ATOM 0 HD2 LYS A 28 -6.735 4.258 -0.784 1.00 2.00 H new ATOM 0 HD3 LYS A 28 -6.447 3.474 0.757 1.00 2.00 H new ATOM 0 HE2 LYS A 28 -6.855 5.432 1.785 1.00 2.38 H new ATOM 0 HE3 LYS A 28 -5.396 6.080 1.062 1.00 2.38 H new ATOM 0 HZ1 LYS A 28 -7.311 7.446 0.543 1.00 2.66 H new ATOM 0 HZ2 LYS A 28 -6.690 6.756 -0.878 1.00 2.66 H new ATOM 0 HZ3 LYS A 28 -8.104 6.129 -0.178 1.00 2.66 H new ATOM 399 N CYS A 29 -1.541 4.173 -0.326 1.00 0.34 N ATOM 400 CA CYS A 29 -0.537 4.637 0.625 1.00 0.30 C ATOM 401 C CYS A 29 -1.170 5.394 1.787 1.00 0.38 C ATOM 402 O CYS A 29 -2.204 6.049 1.639 1.00 0.49 O ATOM 403 CB CYS A 29 0.510 5.507 -0.072 1.00 0.33 C ATOM 404 SG CYS A 29 1.655 4.577 -1.144 1.00 0.30 S ATOM 0 H CYS A 29 -1.888 4.890 -0.963 1.00 0.34 H new ATOM 0 HA CYS A 29 -0.043 3.755 1.033 1.00 0.30 H new ATOM 0 HB2 CYS A 29 -0.000 6.261 -0.671 1.00 0.33 H new ATOM 0 HB3 CYS A 29 1.088 6.038 0.685 1.00 0.33 H new ATOM 409 N TYR A 30 -0.528 5.285 2.946 1.00 0.34 N ATOM 410 CA TYR A 30 -0.987 5.937 4.168 1.00 0.44 C ATOM 411 C TYR A 30 -0.229 7.243 4.390 1.00 0.39 C ATOM 412 O TYR A 30 0.513 7.383 5.364 1.00 0.43 O ATOM 413 CB TYR A 30 -0.779 5.010 5.371 1.00 0.58 C ATOM 414 CG TYR A 30 -1.712 3.816 5.432 1.00 0.90 C ATOM 415 CD1 TYR A 30 -2.436 3.393 4.321 1.00 1.60 C ATOM 416 CD2 TYR A 30 -1.864 3.110 6.618 1.00 1.59 C ATOM 417 CE1 TYR A 30 -3.284 2.306 4.396 1.00 1.85 C ATOM 418 CE2 TYR A 30 -2.709 2.022 6.699 1.00 1.83 C ATOM 419 CZ TYR A 30 -3.417 1.624 5.588 1.00 1.57 C ATOM 420 OH TYR A 30 -4.262 0.541 5.667 1.00 1.91 O ATOM 0 H TYR A 30 0.327 4.741 3.065 1.00 0.34 H new ATOM 0 HA TYR A 30 -2.050 6.157 4.064 1.00 0.44 H new ATOM 0 HB2 TYR A 30 0.249 4.648 5.357 1.00 0.58 H new ATOM 0 HB3 TYR A 30 -0.900 5.593 6.284 1.00 0.58 H new ATOM 0 HD1 TYR A 30 -2.333 3.923 3.386 1.00 1.60 H new ATOM 0 HD2 TYR A 30 -1.311 3.418 7.493 1.00 1.59 H new ATOM 0 HE1 TYR A 30 -3.841 1.991 3.526 1.00 1.85 H new ATOM 0 HE2 TYR A 30 -2.814 1.485 7.630 1.00 1.83 H new ATOM 0 HH TYR A 30 -3.750 -0.256 5.920 1.00 1.91 H new ATOM 430 N LYS A 31 -0.418 8.187 3.470 1.00 0.53 N ATOM 431 CA LYS A 31 0.248 9.495 3.540 1.00 0.69 C ATOM 432 C LYS A 31 0.277 10.036 4.972 1.00 0.86 C ATOM 433 O LYS A 31 1.389 10.279 5.487 1.00 1.55 O ATOM 434 CB LYS A 31 -0.455 10.505 2.625 1.00 0.90 C ATOM 435 CG LYS A 31 -0.629 10.027 1.190 1.00 1.27 C ATOM 436 CD LYS A 31 -0.423 11.160 0.195 1.00 1.86 C ATOM 437 CE LYS A 31 -1.697 11.968 -0.003 1.00 2.54 C ATOM 438 NZ LYS A 31 -1.408 13.384 -0.364 1.00 3.38 N ATOM 439 OXT LYS A 31 -0.809 10.210 5.567 1.00 1.32 O ATOM 0 H LYS A 31 -1.029 8.073 2.662 1.00 0.53 H new ATOM 0 HA LYS A 31 1.276 9.355 3.205 1.00 0.69 H new ATOM 0 HB2 LYS A 31 -1.436 10.735 3.041 1.00 0.90 H new ATOM 0 HB3 LYS A 31 0.116 11.434 2.621 1.00 0.90 H new ATOM 0 HG2 LYS A 31 0.081 9.227 0.984 1.00 1.27 H new ATOM 0 HG3 LYS A 31 -1.627 9.608 1.064 1.00 1.27 H new ATOM 0 HD2 LYS A 31 0.373 11.815 0.548 1.00 1.86 H new ATOM 0 HD3 LYS A 31 -0.098 10.751 -0.762 1.00 1.86 H new ATOM 0 HE2 LYS A 31 -2.299 11.509 -0.787 1.00 2.54 H new ATOM 0 HE3 LYS A 31 -2.290 11.940 0.911 1.00 2.54 H new ATOM 0 HZ1 LYS A 31 -2.302 13.900 -0.490 1.00 3.38 H new ATOM 0 HZ2 LYS A 31 -0.855 13.830 0.396 1.00 3.38 H new ATOM 0 HZ3 LYS A 31 -0.864 13.412 -1.250 1.00 3.38 H new TER 453 LYS A 31