USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=6 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 Single : A 9 GLN : amide:sc= -8.49! C(o=-8.5!,f=-23!) USER MOD Single : A 10 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0189) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.364 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 25 ASN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.22) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.104 3.932 0.952 1.00 1.40 N ATOM 16 CA PRO A 2 2.933 2.983 -0.152 1.00 33.25 C ATOM 17 C PRO A 2 4.170 2.895 -1.038 1.00 50.24 C ATOM 18 O PRO A 2 4.810 3.906 -1.330 1.00 42.22 O ATOM 19 CB PRO A 2 1.752 3.560 -0.936 1.00 41.42 C ATOM 20 CG PRO A 2 1.768 5.018 -0.627 1.00 23.40 C ATOM 21 CD PRO A 2 2.272 5.136 0.785 1.00 71.31 C ATOM 0 HA PRO A 2 2.768 1.967 0.206 1.00 33.25 H new ATOM 0 HB2 PRO A 2 1.861 3.381 -2.006 1.00 41.42 H new ATOM 0 HB3 PRO A 2 0.812 3.101 -0.630 1.00 41.42 H new ATOM 0 HG2 PRO A 2 2.416 5.557 -1.319 1.00 23.40 H new ATOM 0 HG3 PRO A 2 0.771 5.448 -0.723 1.00 23.40 H new ATOM 0 HD2 PRO A 2 2.851 6.048 0.930 1.00 71.31 H new ATOM 0 HD3 PRO A 2 1.453 5.161 1.503 1.00 71.31 H new ATOM 29 N LEU A 3 4.502 1.682 -1.465 1.00 34.42 N ATOM 30 CA LEU A 3 5.663 1.462 -2.320 1.00 30.12 C ATOM 31 C LEU A 3 5.416 2.003 -3.724 1.00 54.41 C ATOM 32 O LEU A 3 4.289 2.324 -4.103 1.00 32.21 O ATOM 33 CB LEU A 3 5.996 -0.029 -2.387 1.00 64.54 C ATOM 34 CG LEU A 3 5.754 -0.711 -3.735 1.00 21.04 C ATOM 35 CD1 LEU A 3 6.380 -2.097 -3.752 1.00 11.01 C ATOM 36 CD2 LEU A 3 4.264 -0.793 -4.030 1.00 73.15 C ATOM 0 H LEU A 3 3.983 0.835 -1.233 1.00 34.42 H new ATOM 0 HA LEU A 3 6.508 1.998 -1.888 1.00 30.12 H new ATOM 0 HB2 LEU A 3 7.045 -0.159 -2.120 1.00 64.54 H new ATOM 0 HB3 LEU A 3 5.407 -0.547 -1.630 1.00 64.54 H new ATOM 0 HG LEU A 3 6.226 -0.112 -4.514 1.00 21.04 H new ATOM 0 HD11 LEU A 3 6.198 -2.567 -4.719 1.00 11.01 H new ATOM 0 HD12 LEU A 3 7.454 -2.013 -3.586 1.00 11.01 H new ATOM 0 HD13 LEU A 3 5.938 -2.706 -2.964 1.00 11.01 H new ATOM 0 HD21 LEU A 3 4.110 -1.281 -4.993 1.00 73.15 H new ATOM 0 HD22 LEU A 3 3.769 -1.369 -3.248 1.00 73.15 H new ATOM 0 HD23 LEU A 3 3.843 0.212 -4.061 1.00 73.15 H new ATOM 48 N PRO A 4 6.492 2.107 -4.517 1.00 65.10 N ATOM 49 CA PRO A 4 6.417 2.607 -5.893 1.00 63.30 C ATOM 50 C PRO A 4 5.703 1.634 -6.825 1.00 21.20 C ATOM 51 O PRO A 4 5.665 0.430 -6.570 1.00 33.00 O ATOM 52 CB PRO A 4 7.886 2.754 -6.298 1.00 3.04 C ATOM 53 CG PRO A 4 8.616 1.784 -5.434 1.00 61.22 C ATOM 54 CD PRO A 4 7.866 1.743 -4.131 1.00 44.44 C ATOM 0 HA PRO A 4 5.848 3.534 -5.959 1.00 63.30 H new ATOM 0 HB2 PRO A 4 8.030 2.529 -7.355 1.00 3.04 H new ATOM 0 HB3 PRO A 4 8.241 3.772 -6.138 1.00 3.04 H new ATOM 0 HG2 PRO A 4 8.649 0.798 -5.896 1.00 61.22 H new ATOM 0 HG3 PRO A 4 9.648 2.098 -5.280 1.00 61.22 H new ATOM 0 HD2 PRO A 4 7.907 0.754 -3.675 1.00 44.44 H new ATOM 0 HD3 PRO A 4 8.279 2.445 -3.407 1.00 44.44 H new ATOM 62 N ASP A 5 5.139 2.163 -7.905 1.00 62.32 N ATOM 63 CA ASP A 5 4.427 1.340 -8.877 1.00 3.35 C ATOM 64 C ASP A 5 5.359 0.898 -10.001 1.00 12.12 C ATOM 65 O ASP A 5 5.380 -0.274 -10.379 1.00 3.40 O ATOM 66 CB ASP A 5 3.239 2.110 -9.455 1.00 40.10 C ATOM 67 CG ASP A 5 3.545 3.581 -9.657 1.00 42.12 C ATOM 68 OD1 ASP A 5 4.146 3.925 -10.697 1.00 53.10 O ATOM 69 OD2 ASP A 5 3.184 4.388 -8.776 1.00 13.50 O ATOM 0 H ASP A 5 5.161 3.158 -8.130 1.00 62.32 H new ATOM 0 HA ASP A 5 4.059 0.451 -8.364 1.00 3.35 H new ATOM 0 HB2 ASP A 5 2.952 1.667 -10.409 1.00 40.10 H new ATOM 0 HB3 ASP A 5 2.384 2.008 -8.787 1.00 40.10 H new ATOM 74 N CYS A 6 6.127 1.843 -10.532 1.00 52.41 N ATOM 75 CA CYS A 6 7.060 1.553 -11.614 1.00 74.12 C ATOM 76 C CYS A 6 8.067 0.487 -11.193 1.00 10.14 C ATOM 77 O CYS A 6 8.759 -0.095 -12.029 1.00 13.21 O ATOM 78 CB CYS A 6 7.795 2.826 -12.037 1.00 53.25 C ATOM 79 SG CYS A 6 9.505 2.938 -11.419 1.00 55.00 S ATOM 0 H CYS A 6 6.122 2.817 -10.230 1.00 52.41 H new ATOM 0 HA CYS A 6 6.488 1.173 -12.461 1.00 74.12 H new ATOM 0 HB2 CYS A 6 7.809 2.880 -13.126 1.00 53.25 H new ATOM 0 HB3 CYS A 6 7.235 3.691 -11.682 1.00 53.25 H new ATOM 84 N CYS A 7 8.144 0.236 -9.890 1.00 0.10 N ATOM 85 CA CYS A 7 9.066 -0.759 -9.356 1.00 11.24 C ATOM 86 C CYS A 7 8.442 -2.151 -9.386 1.00 54.14 C ATOM 87 O CYS A 7 9.147 -3.158 -9.445 1.00 5.14 O ATOM 88 CB CYS A 7 9.464 -0.398 -7.923 1.00 63.12 C ATOM 89 SG CYS A 7 10.964 -1.248 -7.332 1.00 54.41 S ATOM 0 H CYS A 7 7.579 0.708 -9.185 1.00 0.10 H new ATOM 0 HA CYS A 7 9.957 -0.766 -9.984 1.00 11.24 H new ATOM 0 HB2 CYS A 7 9.621 0.679 -7.861 1.00 63.12 H new ATOM 0 HB3 CYS A 7 8.636 -0.638 -7.256 1.00 63.12 H new ATOM 94 N ARG A 8 7.114 -2.199 -9.347 1.00 40.11 N ATOM 95 CA ARG A 8 6.394 -3.467 -9.370 1.00 3.45 C ATOM 96 C ARG A 8 6.298 -4.012 -10.791 1.00 51.14 C ATOM 97 O ARG A 8 6.327 -5.224 -11.004 1.00 42.32 O ATOM 98 CB ARG A 8 4.992 -3.292 -8.783 1.00 24.04 C ATOM 99 CG ARG A 8 4.036 -4.417 -9.145 1.00 1.51 C ATOM 100 CD ARG A 8 3.372 -5.003 -7.909 1.00 1.00 C ATOM 101 NE ARG A 8 2.696 -6.265 -8.198 1.00 13.33 N ATOM 102 CZ ARG A 8 2.159 -7.042 -7.263 1.00 44.42 C ATOM 103 NH1 ARG A 8 2.220 -6.687 -5.987 1.00 30.51 N ATOM 104 NH2 ARG A 8 1.560 -8.175 -7.605 1.00 24.43 N ATOM 0 H ARG A 8 6.515 -1.375 -9.299 1.00 40.11 H new ATOM 0 HA ARG A 8 6.948 -4.182 -8.762 1.00 3.45 H new ATOM 0 HB2 ARG A 8 5.067 -3.226 -7.698 1.00 24.04 H new ATOM 0 HB3 ARG A 8 4.576 -2.347 -9.132 1.00 24.04 H new ATOM 0 HG2 ARG A 8 3.272 -4.042 -9.826 1.00 1.51 H new ATOM 0 HG3 ARG A 8 4.578 -5.201 -9.674 1.00 1.51 H new ATOM 0 HD2 ARG A 8 4.123 -5.163 -7.135 1.00 1.00 H new ATOM 0 HD3 ARG A 8 2.651 -4.288 -7.511 1.00 1.00 H new ATOM 0 HE ARG A 8 2.633 -6.566 -9.170 1.00 13.33 H new ATOM 0 HH11 ARG A 8 2.680 -5.816 -5.721 1.00 30.51 H new ATOM 0 HH12 ARG A 8 1.807 -7.285 -5.271 1.00 30.51 H new ATOM 0 HH21 ARG A 8 1.511 -8.450 -8.586 1.00 24.43 H new ATOM 0 HH22 ARG A 8 1.148 -8.771 -6.887 1.00 24.43 H new ATOM 118 N GLN A 9 6.182 -3.109 -11.760 1.00 4.35 N ATOM 119 CA GLN A 9 6.080 -3.500 -13.160 1.00 63.04 C ATOM 120 C GLN A 9 7.435 -3.401 -13.853 1.00 64.33 C ATOM 121 O GLN A 9 7.584 -3.796 -15.010 1.00 33.51 O ATOM 122 CB GLN A 9 5.059 -2.621 -13.884 1.00 51.03 C ATOM 123 CG GLN A 9 3.683 -2.628 -13.237 1.00 43.12 C ATOM 124 CD GLN A 9 3.314 -3.983 -12.666 1.00 11.40 C ATOM 125 OE1 GLN A 9 4.018 -4.522 -11.812 1.00 20.11 O ATOM 126 NE2 GLN A 9 2.204 -4.541 -13.135 1.00 41.33 N ATOM 0 H GLN A 9 6.156 -2.102 -11.600 1.00 4.35 H new ATOM 0 HA GLN A 9 5.748 -4.537 -13.198 1.00 63.04 H new ATOM 0 HB2 GLN A 9 5.431 -1.597 -13.916 1.00 51.03 H new ATOM 0 HB3 GLN A 9 4.968 -2.959 -14.916 1.00 51.03 H new ATOM 0 HG2 GLN A 9 3.656 -1.883 -12.442 1.00 43.12 H new ATOM 0 HG3 GLN A 9 2.937 -2.334 -13.975 1.00 43.12 H new ATOM 0 HE21 GLN A 9 1.650 -4.059 -13.843 1.00 41.33 H new ATOM 0 HE22 GLN A 9 1.905 -5.452 -12.787 1.00 41.33 H new ATOM 135 N LYS A 10 8.422 -2.871 -13.139 1.00 23.21 N ATOM 136 CA LYS A 10 9.766 -2.721 -13.684 1.00 4.34 C ATOM 137 C LYS A 10 9.764 -1.783 -14.887 1.00 22.13 C ATOM 138 O LYS A 10 10.399 -2.061 -15.905 1.00 55.31 O ATOM 139 CB LYS A 10 10.331 -4.085 -14.088 1.00 11.44 C ATOM 140 CG LYS A 10 9.646 -5.254 -13.401 1.00 51.24 C ATOM 141 CD LYS A 10 10.561 -6.464 -13.316 1.00 33.00 C ATOM 142 CE LYS A 10 10.801 -7.079 -14.686 1.00 73.22 C ATOM 143 NZ LYS A 10 12.090 -6.628 -15.279 1.00 0.42 N ATOM 0 H LYS A 10 8.316 -2.538 -12.181 1.00 23.21 H new ATOM 0 HA LYS A 10 10.399 -2.288 -12.909 1.00 4.34 H new ATOM 0 HB2 LYS A 10 10.237 -4.203 -15.168 1.00 11.44 H new ATOM 0 HB3 LYS A 10 11.396 -4.111 -13.856 1.00 11.44 H new ATOM 0 HG2 LYS A 10 9.338 -4.958 -12.398 1.00 51.24 H new ATOM 0 HG3 LYS A 10 8.741 -5.519 -13.947 1.00 51.24 H new ATOM 0 HD2 LYS A 10 11.514 -6.171 -12.876 1.00 33.00 H new ATOM 0 HD3 LYS A 10 10.120 -7.209 -12.654 1.00 33.00 H new ATOM 0 HE2 LYS A 10 10.801 -8.166 -14.601 1.00 73.22 H new ATOM 0 HE3 LYS A 10 9.981 -6.811 -15.353 1.00 73.22 H new ATOM 0 HZ1 LYS A 10 12.290 -7.181 -16.137 1.00 0.42 H new ATOM 0 HZ2 LYS A 10 12.025 -5.620 -15.525 1.00 0.42 H new ATOM 0 HZ3 LYS A 10 12.857 -6.768 -14.590 1.00 0.42 H new ATOM 157 N THR A 11 9.048 -0.670 -14.763 1.00 34.13 N ATOM 158 CA THR A 11 8.963 0.309 -15.839 1.00 63.54 C ATOM 159 C THR A 11 9.953 1.448 -15.626 1.00 22.14 C ATOM 160 O THR A 11 10.187 2.258 -16.523 1.00 71.33 O ATOM 161 CB THR A 11 7.543 0.893 -15.957 1.00 60.15 C ATOM 162 OG1 THR A 11 7.500 2.199 -15.372 1.00 45.12 O ATOM 163 CG2 THR A 11 6.528 -0.009 -15.272 1.00 20.05 C ATOM 0 H THR A 11 8.518 -0.424 -13.927 1.00 34.13 H new ATOM 0 HA THR A 11 9.210 -0.215 -16.762 1.00 63.54 H new ATOM 0 HB THR A 11 7.289 0.961 -17.015 1.00 60.15 H new ATOM 0 HG1 THR A 11 6.594 2.564 -15.453 1.00 45.12 H new ATOM 0 HG21 THR A 11 5.533 0.424 -15.369 1.00 20.05 H new ATOM 0 HG22 THR A 11 6.542 -0.994 -15.740 1.00 20.05 H new ATOM 0 HG23 THR A 11 6.781 -0.105 -14.216 1.00 20.05 H new ATOM 171 N CYS A 12 10.533 1.505 -14.432 1.00 4.15 N ATOM 172 CA CYS A 12 11.499 2.545 -14.099 1.00 41.40 C ATOM 173 C CYS A 12 12.120 2.293 -12.728 1.00 65.23 C ATOM 174 O CYS A 12 11.730 1.365 -12.020 1.00 65.30 O ATOM 175 CB CYS A 12 10.828 3.920 -14.121 1.00 75.23 C ATOM 176 SG CYS A 12 10.216 4.475 -12.497 1.00 43.15 S ATOM 0 H CYS A 12 10.351 0.842 -13.678 1.00 4.15 H new ATOM 0 HA CYS A 12 12.291 2.522 -14.847 1.00 41.40 H new ATOM 0 HB2 CYS A 12 11.540 4.654 -14.499 1.00 75.23 H new ATOM 0 HB3 CYS A 12 9.994 3.894 -14.822 1.00 75.23 H new ATOM 181 N SER A 13 13.089 3.126 -12.361 1.00 62.34 N ATOM 182 CA SER A 13 13.767 2.991 -11.077 1.00 44.15 C ATOM 183 C SER A 13 12.815 3.297 -9.925 1.00 70.34 C ATOM 184 O SER A 13 11.895 4.104 -10.062 1.00 71.52 O ATOM 185 CB SER A 13 14.977 3.925 -11.015 1.00 42.44 C ATOM 186 OG SER A 13 15.880 3.662 -12.075 1.00 62.42 O ATOM 0 H SER A 13 13.422 3.901 -12.934 1.00 62.34 H new ATOM 0 HA SER A 13 14.107 1.960 -10.980 1.00 44.15 H new ATOM 0 HB2 SER A 13 14.643 4.961 -11.066 1.00 42.44 H new ATOM 0 HB3 SER A 13 15.487 3.801 -10.060 1.00 42.44 H new ATOM 0 HG SER A 13 16.643 4.273 -12.014 1.00 62.42 H new ATOM 192 N CYS A 14 13.043 2.646 -8.790 1.00 34.25 N ATOM 193 CA CYS A 14 12.206 2.846 -7.612 1.00 62.43 C ATOM 194 C CYS A 14 12.834 3.864 -6.665 1.00 43.24 C ATOM 195 O CYS A 14 12.572 3.853 -5.462 1.00 64.35 O ATOM 196 CB CYS A 14 11.992 1.518 -6.882 1.00 12.41 C ATOM 197 SG CYS A 14 12.415 0.048 -7.871 1.00 51.53 S ATOM 0 H CYS A 14 13.800 1.975 -8.660 1.00 34.25 H new ATOM 0 HA CYS A 14 11.242 3.231 -7.943 1.00 62.43 H new ATOM 0 HB2 CYS A 14 12.592 1.515 -5.972 1.00 12.41 H new ATOM 0 HB3 CYS A 14 10.948 1.448 -6.576 1.00 12.41 H new ATOM 202 N ARG A 15 13.664 4.744 -7.217 1.00 72.31 N ATOM 203 CA ARG A 15 14.330 5.768 -6.422 1.00 50.53 C ATOM 204 C ARG A 15 13.802 7.157 -6.773 1.00 24.33 C ATOM 205 O ARG A 15 14.012 8.118 -6.031 1.00 60.33 O ATOM 206 CB ARG A 15 15.842 5.714 -6.646 1.00 4.51 C ATOM 207 CG ARG A 15 16.568 6.976 -6.208 1.00 42.10 C ATOM 208 CD ARG A 15 17.973 6.668 -5.715 1.00 22.32 C ATOM 209 NE ARG A 15 18.978 7.503 -6.368 1.00 20.45 N ATOM 210 CZ ARG A 15 20.287 7.314 -6.239 1.00 14.04 C ATOM 211 NH1 ARG A 15 20.746 6.324 -5.485 1.00 41.35 N ATOM 212 NH2 ARG A 15 21.139 8.116 -6.864 1.00 54.14 N ATOM 0 H ARG A 15 13.891 4.768 -8.211 1.00 72.31 H new ATOM 0 HA ARG A 15 14.118 5.572 -5.371 1.00 50.53 H new ATOM 0 HB2 ARG A 15 16.251 4.862 -6.102 1.00 4.51 H new ATOM 0 HB3 ARG A 15 16.038 5.541 -7.704 1.00 4.51 H new ATOM 0 HG2 ARG A 15 16.619 7.676 -7.042 1.00 42.10 H new ATOM 0 HG3 ARG A 15 16.002 7.466 -5.415 1.00 42.10 H new ATOM 0 HD2 ARG A 15 18.020 6.820 -4.637 1.00 22.32 H new ATOM 0 HD3 ARG A 15 18.199 5.618 -5.899 1.00 22.32 H new ATOM 0 HE ARG A 15 18.658 8.273 -6.955 1.00 20.45 H new ATOM 0 HH11 ARG A 15 20.094 5.706 -5.003 1.00 41.35 H new ATOM 0 HH12 ARG A 15 21.751 6.181 -5.388 1.00 41.35 H new ATOM 0 HH21 ARG A 15 20.790 8.879 -7.444 1.00 54.14 H new ATOM 0 HH22 ARG A 15 22.144 7.970 -6.764 1.00 54.14 H new ATOM 226 N LEU A 16 13.118 7.255 -7.907 1.00 31.31 N ATOM 227 CA LEU A 16 12.560 8.526 -8.357 1.00 22.53 C ATOM 228 C LEU A 16 11.329 8.900 -7.538 1.00 51.10 C ATOM 229 O LEU A 16 11.075 10.078 -7.284 1.00 34.42 O ATOM 230 CB LEU A 16 12.196 8.449 -9.840 1.00 62.34 C ATOM 231 CG LEU A 16 11.906 7.051 -10.389 1.00 11.22 C ATOM 232 CD1 LEU A 16 10.804 6.380 -9.584 1.00 1.14 C ATOM 233 CD2 LEU A 16 11.525 7.124 -11.860 1.00 52.22 C ATOM 0 H LEU A 16 12.936 6.470 -8.532 1.00 31.31 H new ATOM 0 HA LEU A 16 13.317 9.298 -8.215 1.00 22.53 H new ATOM 0 HB2 LEU A 16 11.319 9.074 -10.011 1.00 62.34 H new ATOM 0 HB3 LEU A 16 13.013 8.882 -10.417 1.00 62.34 H new ATOM 0 HG LEU A 16 12.811 6.451 -10.298 1.00 11.22 H new ATOM 0 HD11 LEU A 16 10.611 5.387 -9.989 1.00 1.14 H new ATOM 0 HD12 LEU A 16 11.115 6.294 -8.543 1.00 1.14 H new ATOM 0 HD13 LEU A 16 9.895 6.978 -9.642 1.00 1.14 H new ATOM 0 HD21 LEU A 16 11.322 6.120 -12.234 1.00 52.22 H new ATOM 0 HD22 LEU A 16 10.634 7.741 -11.975 1.00 52.22 H new ATOM 0 HD23 LEU A 16 12.346 7.563 -12.427 1.00 52.22 H new ATOM 245 N TYR A 17 10.569 7.891 -7.126 1.00 44.04 N ATOM 246 CA TYR A 17 9.364 8.114 -6.336 1.00 45.23 C ATOM 247 C TYR A 17 9.715 8.612 -4.937 1.00 73.13 C ATOM 248 O TYR A 17 9.008 9.443 -4.368 1.00 31.52 O ATOM 249 CB TYR A 17 8.546 6.826 -6.241 1.00 72.42 C ATOM 250 CG TYR A 17 8.894 5.974 -5.041 1.00 14.40 C ATOM 251 CD1 TYR A 17 10.186 5.500 -4.853 1.00 31.25 C ATOM 252 CD2 TYR A 17 7.930 5.644 -4.096 1.00 62.00 C ATOM 253 CE1 TYR A 17 10.508 4.721 -3.758 1.00 4.22 C ATOM 254 CE2 TYR A 17 8.244 4.867 -2.998 1.00 10.24 C ATOM 255 CZ TYR A 17 9.534 4.408 -2.833 1.00 42.10 C ATOM 256 OH TYR A 17 9.850 3.633 -1.741 1.00 23.11 O ATOM 0 H TYR A 17 10.766 6.911 -7.326 1.00 44.04 H new ATOM 0 HA TYR A 17 8.768 8.878 -6.835 1.00 45.23 H new ATOM 0 HB2 TYR A 17 7.487 7.080 -6.200 1.00 72.42 H new ATOM 0 HB3 TYR A 17 8.699 6.241 -7.148 1.00 72.42 H new ATOM 0 HD1 TYR A 17 10.952 5.744 -5.575 1.00 31.25 H new ATOM 0 HD2 TYR A 17 6.919 6.001 -4.222 1.00 62.00 H new ATOM 0 HE1 TYR A 17 11.517 4.359 -3.627 1.00 4.22 H new ATOM 0 HE2 TYR A 17 7.483 4.620 -2.272 1.00 10.24 H new ATOM 0 HH TYR A 17 9.051 3.507 -1.187 1.00 23.11 H new ATOM 266 N GLU A 18 10.812 8.097 -4.391 1.00 12.24 N ATOM 267 CA GLU A 18 11.256 8.489 -3.058 1.00 64.13 C ATOM 268 C GLU A 18 11.517 9.991 -2.991 1.00 54.13 C ATOM 269 O GLU A 18 11.301 10.625 -1.957 1.00 74.33 O ATOM 270 CB GLU A 18 12.524 7.723 -2.674 1.00 0.02 C ATOM 271 CG GLU A 18 13.805 8.394 -3.139 1.00 64.03 C ATOM 272 CD GLU A 18 14.386 9.330 -2.097 1.00 31.31 C ATOM 273 OE1 GLU A 18 13.637 9.744 -1.188 1.00 11.30 O ATOM 274 OE2 GLU A 18 15.590 9.647 -2.190 1.00 43.15 O ATOM 0 H GLU A 18 11.409 7.409 -4.850 1.00 12.24 H new ATOM 0 HA GLU A 18 10.463 8.244 -2.352 1.00 64.13 H new ATOM 0 HB2 GLU A 18 12.556 7.610 -1.590 1.00 0.02 H new ATOM 0 HB3 GLU A 18 12.475 6.720 -3.098 1.00 0.02 H new ATOM 0 HG2 GLU A 18 14.542 7.630 -3.386 1.00 64.03 H new ATOM 0 HG3 GLU A 18 13.606 8.953 -4.053 1.00 64.03 H new ATOM 360 N ASN A 25 5.306 14.173 0.167 1.00 23.45 N ATOM 361 CA ASN A 25 4.381 13.070 -0.070 1.00 4.22 C ATOM 362 C ASN A 25 2.939 13.567 -0.098 1.00 61.24 C ATOM 363 O ASN A 25 2.113 13.065 -0.862 1.00 3.11 O ATOM 364 CB ASN A 25 4.543 12.000 1.012 1.00 73.03 C ATOM 365 CG ASN A 25 3.493 10.911 0.908 1.00 32.41 C ATOM 366 OD1 ASN A 25 3.171 10.514 -0.318 1.00 0.25 O flip ATOM 367 ND2 ASN A 25 2.978 10.431 1.918 1.00 14.24 N flip ATOM 0 HA ASN A 25 4.615 12.634 -1.041 1.00 4.22 H new ATOM 0 HB2 ASN A 25 5.534 11.554 0.933 1.00 73.03 H new ATOM 0 HB3 ASN A 25 4.481 12.468 1.994 1.00 73.03 H new ATOM 0 HD21 ASN A 25 3.256 10.766 2.840 1.00 14.24 H new ATOM 0 HD22 ASN A 25 2.274 9.698 1.832 1.00 14.24 H new ATOM 374 N HIS A 26 2.643 14.556 0.738 1.00 11.33 N ATOM 375 CA HIS A 26 1.300 15.122 0.808 1.00 4.34 C ATOM 376 C HIS A 26 0.914 15.770 -0.518 1.00 21.01 C ATOM 377 O HIS A 26 -0.263 15.827 -0.872 1.00 51.20 O ATOM 378 CB HIS A 26 1.216 16.152 1.936 1.00 63.23 C ATOM 379 CG HIS A 26 1.979 15.760 3.163 1.00 24.52 C ATOM 380 ND1 HIS A 26 2.670 16.665 3.942 1.00 74.44 N ATOM 381 CD2 HIS A 26 2.157 14.551 3.747 1.00 44.24 C ATOM 382 CE1 HIS A 26 3.240 16.030 4.950 1.00 64.33 C ATOM 383 NE2 HIS A 26 2.945 14.746 4.855 1.00 74.02 N ATOM 0 H HIS A 26 3.314 14.983 1.377 1.00 11.33 H new ATOM 0 HA HIS A 26 0.601 14.311 1.013 1.00 4.34 H new ATOM 0 HB2 HIS A 26 1.594 17.108 1.573 1.00 63.23 H new ATOM 0 HB3 HIS A 26 0.170 16.303 2.202 1.00 63.23 H new ATOM 0 HD2 HIS A 26 1.754 13.609 3.405 1.00 44.24 H new ATOM 0 HE1 HIS A 26 3.845 16.484 5.721 1.00 64.33 H new ATOM 0 HE2 HIS A 26 3.252 14.018 5.500 1.00 74.02 H new ATOM 391 N ALA A 27 1.913 16.257 -1.246 1.00 43.13 N ATOM 392 CA ALA A 27 1.678 16.899 -2.533 1.00 51.44 C ATOM 393 C ALA A 27 0.942 15.964 -3.487 1.00 42.32 C ATOM 394 O ALA A 27 0.104 16.401 -4.276 1.00 23.51 O ATOM 395 CB ALA A 27 2.995 17.352 -3.146 1.00 61.12 C ATOM 0 H ALA A 27 2.893 16.219 -0.966 1.00 43.13 H new ATOM 0 HA ALA A 27 1.049 17.773 -2.365 1.00 51.44 H new ATOM 0 HB1 ALA A 27 2.804 17.830 -4.107 1.00 61.12 H new ATOM 0 HB2 ALA A 27 3.482 18.063 -2.478 1.00 61.12 H new ATOM 0 HB3 ALA A 27 3.644 16.489 -3.293 1.00 61.12 H new ATOM 401 N ALA A 28 1.262 14.677 -3.410 1.00 33.41 N ATOM 402 CA ALA A 28 0.630 13.680 -4.266 1.00 12.05 C ATOM 403 C ALA A 28 -0.675 13.179 -3.654 1.00 44.55 C ATOM 404 O ALA A 28 -1.611 12.826 -4.370 1.00 12.33 O ATOM 405 CB ALA A 28 1.580 12.517 -4.512 1.00 52.40 C ATOM 0 H ALA A 28 1.955 14.300 -2.764 1.00 33.41 H new ATOM 0 HA ALA A 28 0.396 14.152 -5.220 1.00 12.05 H new ATOM 0 HB1 ALA A 28 1.095 11.780 -5.152 1.00 52.40 H new ATOM 0 HB2 ALA A 28 2.484 12.882 -4.999 1.00 52.40 H new ATOM 0 HB3 ALA A 28 1.842 12.054 -3.561 1.00 52.40 H new ATOM 411 N GLY A 29 -0.728 13.151 -2.326 1.00 52.12 N ATOM 412 CA GLY A 29 -1.922 12.691 -1.642 1.00 12.14 C ATOM 413 C GLY A 29 -3.112 13.601 -1.875 1.00 44.35 C ATOM 414 O GLY A 29 -4.243 13.134 -2.006 1.00 32.53 O ATOM 0 H GLY A 29 0.034 13.438 -1.712 1.00 52.12 H new ATOM 0 HA2 GLY A 29 -2.166 11.685 -1.982 1.00 12.14 H new ATOM 0 HA3 GLY A 29 -1.722 12.627 -0.572 1.00 12.14 H new ATOM 418 N ILE A 30 -2.856 14.904 -1.927 1.00 53.23 N ATOM 419 CA ILE A 30 -3.915 15.881 -2.146 1.00 53.54 C ATOM 420 C ILE A 30 -4.119 16.147 -3.634 1.00 75.31 C ATOM 421 O ILE A 30 -5.249 16.310 -4.098 1.00 20.33 O ATOM 422 CB ILE A 30 -3.608 17.213 -1.436 1.00 51.24 C ATOM 423 CG1 ILE A 30 -3.415 16.984 0.064 1.00 71.30 C ATOM 424 CG2 ILE A 30 -4.725 18.216 -1.685 1.00 60.10 C ATOM 425 CD1 ILE A 30 -4.706 16.716 0.805 1.00 31.33 C ATOM 0 H ILE A 30 -1.925 15.307 -1.821 1.00 53.23 H new ATOM 0 HA ILE A 30 -4.827 15.456 -1.727 1.00 53.54 H new ATOM 0 HB ILE A 30 -2.683 17.620 -1.844 1.00 51.24 H new ATOM 0 HG12 ILE A 30 -2.740 16.141 0.211 1.00 71.30 H new ATOM 0 HG13 ILE A 30 -2.931 17.859 0.498 1.00 71.30 H new ATOM 0 HG21 ILE A 30 -4.493 19.152 -1.177 1.00 60.10 H new ATOM 0 HG22 ILE A 30 -4.819 18.398 -2.756 1.00 60.10 H new ATOM 0 HG23 ILE A 30 -5.664 17.817 -1.301 1.00 60.10 H new ATOM 0 HD11 ILE A 30 -4.493 16.563 1.863 1.00 31.33 H new ATOM 0 HD12 ILE A 30 -5.376 17.568 0.689 1.00 31.33 H new ATOM 0 HD13 ILE A 30 -5.181 15.823 0.398 1.00 31.33 H new ATOM 437 N LEU A 31 -3.020 16.187 -4.378 1.00 41.14 N ATOM 438 CA LEU A 31 -3.077 16.431 -5.816 1.00 34.54 C ATOM 439 C LEU A 31 -3.998 15.427 -6.502 1.00 32.54 C ATOM 440 O LEU A 31 -4.711 15.766 -7.447 1.00 34.34 O ATOM 441 CB LEU A 31 -1.676 16.352 -6.423 1.00 25.43 C ATOM 442 CG LEU A 31 -0.844 17.633 -6.361 1.00 11.42 C ATOM 443 CD1 LEU A 31 0.618 17.336 -6.656 1.00 11.23 C ATOM 444 CD2 LEU A 31 -1.387 18.669 -7.335 1.00 61.31 C ATOM 0 H LEU A 31 -2.078 16.054 -4.010 1.00 41.14 H new ATOM 0 HA LEU A 31 -3.478 17.432 -5.974 1.00 34.54 H new ATOM 0 HB2 LEU A 31 -1.126 15.560 -5.914 1.00 25.43 H new ATOM 0 HB3 LEU A 31 -1.771 16.054 -7.467 1.00 25.43 H new ATOM 0 HG LEU A 31 -0.914 18.040 -5.352 1.00 11.42 H new ATOM 0 HD11 LEU A 31 1.194 18.260 -6.607 1.00 11.23 H new ATOM 0 HD12 LEU A 31 1.002 16.630 -5.920 1.00 11.23 H new ATOM 0 HD13 LEU A 31 0.708 16.905 -7.653 1.00 11.23 H new ATOM 0 HD21 LEU A 31 -0.783 19.574 -7.277 1.00 61.31 H new ATOM 0 HD22 LEU A 31 -1.348 18.271 -8.349 1.00 61.31 H new ATOM 0 HD23 LEU A 31 -2.419 18.905 -7.077 1.00 61.31 H new ATOM 456 N THR A 32 -3.980 14.188 -6.018 1.00 41.14 N ATOM 457 CA THR A 32 -4.813 13.135 -6.584 1.00 34.34 C ATOM 458 C THR A 32 -6.118 12.990 -5.808 1.00 62.02 C ATOM 459 O THR A 32 -7.169 12.713 -6.387 1.00 51.45 O ATOM 460 CB THR A 32 -4.080 11.780 -6.589 1.00 41.25 C ATOM 461 OG1 THR A 32 -4.934 10.763 -7.125 1.00 45.14 O ATOM 462 CG2 THR A 32 -3.644 11.395 -5.184 1.00 31.21 C ATOM 0 H THR A 32 -3.397 13.890 -5.235 1.00 41.14 H new ATOM 0 HA THR A 32 -5.034 13.425 -7.611 1.00 34.34 H new ATOM 0 HB THR A 32 -3.192 11.875 -7.214 1.00 41.25 H new ATOM 0 HG1 THR A 32 -4.460 9.905 -7.126 1.00 45.14 H new ATOM 0 HG21 THR A 32 -3.129 10.435 -5.213 1.00 31.21 H new ATOM 0 HG22 THR A 32 -2.971 12.156 -4.791 1.00 31.21 H new ATOM 0 HG23 THR A 32 -4.520 11.317 -4.540 1.00 31.21 H new ATOM 470 N LEU A 33 -6.044 13.179 -4.495 1.00 71.04 N ATOM 471 CA LEU A 33 -7.220 13.070 -3.639 1.00 55.35 C ATOM 472 C LEU A 33 -7.264 14.209 -2.626 1.00 4.40 C ATOM 473 O LEU A 33 -7.429 15.373 -2.987 1.00 14.42 O ATOM 474 CB LEU A 33 -7.224 11.725 -2.912 1.00 25.31 C ATOM 475 CG LEU A 33 -7.326 10.483 -3.798 1.00 60.21 C ATOM 476 CD1 LEU A 33 -7.328 9.220 -2.950 1.00 14.52 C ATOM 477 CD2 LEU A 33 -8.575 10.548 -4.665 1.00 31.53 C ATOM 0 H LEU A 33 -5.182 13.408 -4.000 1.00 71.04 H new ATOM 0 HA LEU A 33 -8.106 13.136 -4.271 1.00 55.35 H new ATOM 0 HB2 LEU A 33 -6.311 11.651 -2.321 1.00 25.31 H new ATOM 0 HB3 LEU A 33 -8.059 11.716 -2.211 1.00 25.31 H new ATOM 0 HG LEU A 33 -6.455 10.454 -4.452 1.00 60.21 H new ATOM 0 HD11 LEU A 33 -7.401 8.347 -3.598 1.00 14.52 H new ATOM 0 HD12 LEU A 33 -6.405 9.167 -2.373 1.00 14.52 H new ATOM 0 HD13 LEU A 33 -8.180 9.240 -2.270 1.00 14.52 H new ATOM 0 HD21 LEU A 33 -8.632 9.656 -5.289 1.00 31.53 H new ATOM 0 HD22 LEU A 33 -9.458 10.602 -4.028 1.00 31.53 H new ATOM 0 HD23 LEU A 33 -8.532 11.433 -5.300 1.00 31.53 H new