USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 25 ASN : amide:sc= -0.608 K(o=-0.78,f=-3!) USER MOD Set 1.2: A 26 HIS :FLIP no HD1:sc= -0.172 F(o=-2.1,f=-0.78) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.825 (180deg=-0.825) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 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 21 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.479 3.722 2.824 1.00 60.51 N HETATM 2 CA PCA A 1 3.845 3.675 2.317 1.00 63.42 C HETATM 3 CB PCA A 1 4.637 3.602 3.633 1.00 61.25 C HETATM 4 CG PCA A 1 3.790 4.562 4.503 1.00 32.33 C HETATM 5 CD PCA A 1 2.388 4.203 4.019 1.00 64.02 C HETATM 6 OE PCA A 1 1.373 4.342 4.664 1.00 73.10 O HETATM 7 C PCA A 1 3.913 2.506 1.351 1.00 40.21 C HETATM 8 O PCA A 1 4.522 1.458 1.564 1.00 62.20 O HETATM 0 H2 PCA A 1 2.384 4.512 3.494 1.00 60.51 H new HETATM 0 HA PCA A 1 4.240 4.498 1.722 1.00 63.42 H new HETATM 0 HB2 PCA A 1 4.676 2.592 4.042 1.00 61.25 H new HETATM 0 HB3 PCA A 1 5.667 3.940 3.520 1.00 61.25 H new HETATM 0 HG2 PCA A 1 3.920 4.380 5.570 1.00 32.33 H new HETATM 0 HG3 PCA A 1 4.035 5.609 4.326 1.00 32.33 H new ATOM 15 N PRO A 2 3.235 2.720 0.214 1.00 54.42 N ATOM 16 CA PRO A 2 3.163 1.729 -0.864 1.00 2.31 C ATOM 17 C PRO A 2 4.499 1.553 -1.579 1.00 35.23 C ATOM 18 O PRO A 2 5.296 2.487 -1.665 1.00 5.21 O ATOM 19 CB PRO A 2 2.120 2.317 -1.817 1.00 72.25 C ATOM 20 CG PRO A 2 2.162 3.785 -1.567 1.00 73.31 C ATOM 21 CD PRO A 2 2.486 3.947 -0.108 1.00 35.34 C ATOM 0 HA PRO A 2 2.908 0.737 -0.490 1.00 2.31 H new ATOM 0 HB2 PRO A 2 2.358 2.085 -2.855 1.00 72.25 H new ATOM 0 HB3 PRO A 2 1.129 1.910 -1.618 1.00 72.25 H new ATOM 0 HG2 PRO A 2 2.916 4.266 -2.190 1.00 73.31 H new ATOM 0 HG3 PRO A 2 1.206 4.250 -1.808 1.00 73.31 H new ATOM 0 HD2 PRO A 2 3.082 4.841 0.074 1.00 35.34 H new ATOM 0 HD3 PRO A 2 1.583 4.037 0.496 1.00 35.34 H new ATOM 29 N LEU A 3 4.736 0.350 -2.090 1.00 51.24 N ATOM 30 CA LEU A 3 5.976 0.051 -2.799 1.00 55.20 C ATOM 31 C LEU A 3 5.980 0.694 -4.182 1.00 65.24 C ATOM 32 O LEU A 3 4.952 1.145 -4.688 1.00 65.41 O ATOM 33 CB LEU A 3 6.161 -1.462 -2.926 1.00 42.23 C ATOM 34 CG LEU A 3 6.018 -2.039 -4.335 1.00 22.52 C ATOM 35 CD1 LEU A 3 6.609 -3.439 -4.400 1.00 74.50 C ATOM 36 CD2 LEU A 3 4.557 -2.055 -4.759 1.00 51.42 C ATOM 0 H LEU A 3 4.087 -0.434 -2.027 1.00 51.24 H new ATOM 0 HA LEU A 3 6.804 0.465 -2.224 1.00 55.20 H new ATOM 0 HB2 LEU A 3 7.150 -1.720 -2.548 1.00 42.23 H new ATOM 0 HB3 LEU A 3 5.434 -1.953 -2.278 1.00 42.23 H new ATOM 0 HG LEU A 3 6.569 -1.401 -5.026 1.00 22.52 H new ATOM 0 HD11 LEU A 3 6.498 -3.834 -5.410 1.00 74.50 H new ATOM 0 HD12 LEU A 3 7.667 -3.400 -4.139 1.00 74.50 H new ATOM 0 HD13 LEU A 3 6.086 -4.088 -3.697 1.00 74.50 H new ATOM 0 HD21 LEU A 3 4.474 -2.469 -5.764 1.00 51.42 H new ATOM 0 HD22 LEU A 3 3.984 -2.670 -4.065 1.00 51.42 H new ATOM 0 HD23 LEU A 3 4.165 -1.038 -4.752 1.00 51.42 H new ATOM 48 N PRO A 4 7.164 0.736 -4.811 1.00 64.34 N ATOM 49 CA PRO A 4 7.331 1.318 -6.146 1.00 44.23 C ATOM 50 C PRO A 4 6.673 0.475 -7.233 1.00 42.11 C ATOM 51 O PRO A 4 6.783 -0.751 -7.232 1.00 72.15 O ATOM 52 CB PRO A 4 8.850 1.343 -6.335 1.00 22.10 C ATOM 53 CG PRO A 4 9.360 0.258 -5.450 1.00 74.14 C ATOM 54 CD PRO A 4 8.431 0.217 -4.268 1.00 41.23 C ATOM 0 HA PRO A 4 6.862 2.299 -6.224 1.00 44.23 H new ATOM 0 HB2 PRO A 4 9.122 1.166 -7.375 1.00 22.10 H new ATOM 0 HB3 PRO A 4 9.268 2.310 -6.056 1.00 22.10 H new ATOM 0 HG2 PRO A 4 9.370 -0.699 -5.972 1.00 74.14 H new ATOM 0 HG3 PRO A 4 10.384 0.460 -5.135 1.00 74.14 H new ATOM 0 HD2 PRO A 4 8.317 -0.796 -3.881 1.00 41.23 H new ATOM 0 HD3 PRO A 4 8.798 0.833 -3.447 1.00 41.23 H new ATOM 62 N ASP A 5 5.990 1.140 -8.159 1.00 22.25 N ATOM 63 CA ASP A 5 5.315 0.451 -9.253 1.00 4.34 C ATOM 64 C ASP A 5 6.308 0.061 -10.343 1.00 71.14 C ATOM 65 O ASP A 5 6.296 -1.069 -10.833 1.00 50.11 O ATOM 66 CB ASP A 5 4.216 1.337 -9.840 1.00 14.11 C ATOM 67 CG ASP A 5 3.732 2.387 -8.859 1.00 4.11 C ATOM 68 OD1 ASP A 5 4.539 3.262 -8.482 1.00 42.41 O ATOM 69 OD2 ASP A 5 2.548 2.333 -8.467 1.00 55.12 O ATOM 0 H ASP A 5 5.889 2.155 -8.174 1.00 22.25 H new ATOM 0 HA ASP A 5 4.864 -0.458 -8.855 1.00 4.34 H new ATOM 0 HB2 ASP A 5 4.591 1.828 -10.738 1.00 14.11 H new ATOM 0 HB3 ASP A 5 3.375 0.714 -10.145 1.00 14.11 H new ATOM 74 N CYS A 6 7.166 1.003 -10.720 1.00 53.14 N ATOM 75 CA CYS A 6 8.164 0.759 -11.754 1.00 43.42 C ATOM 76 C CYS A 6 9.059 -0.418 -11.379 1.00 62.43 C ATOM 77 O CYS A 6 9.559 -1.134 -12.248 1.00 4.31 O ATOM 78 CB CYS A 6 9.016 2.011 -11.975 1.00 51.02 C ATOM 79 SG CYS A 6 8.056 3.557 -12.064 1.00 5.00 S ATOM 0 H CYS A 6 7.190 1.943 -10.324 1.00 53.14 H new ATOM 0 HA CYS A 6 7.641 0.515 -12.679 1.00 43.42 H new ATOM 0 HB2 CYS A 6 9.741 2.092 -11.165 1.00 51.02 H new ATOM 0 HB3 CYS A 6 9.582 1.894 -12.899 1.00 51.02 H new ATOM 84 N CYS A 7 9.256 -0.614 -10.080 1.00 24.22 N ATOM 85 CA CYS A 7 10.090 -1.704 -9.588 1.00 64.11 C ATOM 86 C CYS A 7 9.409 -3.052 -9.807 1.00 41.13 C ATOM 87 O CYS A 7 10.073 -4.079 -9.949 1.00 1.11 O ATOM 88 CB CYS A 7 10.395 -1.510 -8.101 1.00 62.24 C ATOM 89 SG CYS A 7 12.152 -1.722 -7.669 1.00 20.42 S ATOM 0 H CYS A 7 8.849 -0.032 -9.348 1.00 24.22 H new ATOM 0 HA CYS A 7 11.025 -1.694 -10.148 1.00 64.11 H new ATOM 0 HB2 CYS A 7 10.077 -0.511 -7.803 1.00 62.24 H new ATOM 0 HB3 CYS A 7 9.802 -2.219 -7.524 1.00 62.24 H new ATOM 94 N ARG A 8 8.080 -3.040 -9.834 1.00 45.53 N ATOM 95 CA ARG A 8 7.309 -4.260 -10.035 1.00 70.22 C ATOM 96 C ARG A 8 7.267 -4.640 -11.513 1.00 13.44 C ATOM 97 O ARG A 8 7.371 -5.814 -11.864 1.00 75.31 O ATOM 98 CB ARG A 8 5.886 -4.083 -9.502 1.00 60.02 C ATOM 99 CG ARG A 8 4.914 -5.142 -9.997 1.00 23.15 C ATOM 100 CD ARG A 8 3.954 -5.573 -8.899 1.00 24.33 C ATOM 101 NE ARG A 8 2.696 -6.079 -9.440 1.00 14.23 N ATOM 102 CZ ARG A 8 1.857 -6.848 -8.754 1.00 64.33 C ATOM 103 NH1 ARG A 8 2.143 -7.199 -7.508 1.00 15.53 N ATOM 104 NH2 ARG A 8 0.731 -7.269 -9.316 1.00 11.44 N ATOM 0 H ARG A 8 7.515 -2.198 -9.719 1.00 45.53 H new ATOM 0 HA ARG A 8 7.798 -5.064 -9.485 1.00 70.22 H new ATOM 0 HB2 ARG A 8 5.910 -4.105 -8.412 1.00 60.02 H new ATOM 0 HB3 ARG A 8 5.518 -3.099 -9.793 1.00 60.02 H new ATOM 0 HG2 ARG A 8 4.349 -4.752 -10.843 1.00 23.15 H new ATOM 0 HG3 ARG A 8 5.470 -6.008 -10.357 1.00 23.15 H new ATOM 0 HD2 ARG A 8 4.423 -6.345 -8.290 1.00 24.33 H new ATOM 0 HD3 ARG A 8 3.752 -4.727 -8.242 1.00 24.33 H new ATOM 0 HE ARG A 8 2.447 -5.829 -10.397 1.00 14.23 H new ATOM 0 HH11 ARG A 8 3.009 -6.879 -7.074 1.00 15.53 H new ATOM 0 HH12 ARG A 8 1.497 -7.789 -6.983 1.00 15.53 H new ATOM 0 HH21 ARG A 8 0.509 -7.002 -10.275 1.00 11.44 H new ATOM 0 HH22 ARG A 8 0.088 -7.859 -8.789 1.00 11.44 H new ATOM 118 N GLN A 9 7.113 -3.637 -12.372 1.00 20.05 N ATOM 119 CA GLN A 9 7.056 -3.866 -13.810 1.00 73.43 C ATOM 120 C GLN A 9 8.409 -3.594 -14.459 1.00 53.03 C ATOM 121 O GLN A 9 8.591 -3.814 -15.657 1.00 33.21 O ATOM 122 CB GLN A 9 5.984 -2.980 -14.447 1.00 73.41 C ATOM 123 CG GLN A 9 4.641 -3.043 -13.736 1.00 64.43 C ATOM 124 CD GLN A 9 3.475 -3.139 -14.700 1.00 12.03 C ATOM 125 OE1 GLN A 9 3.198 -4.203 -15.253 1.00 74.34 O ATOM 126 NE2 GLN A 9 2.783 -2.024 -14.905 1.00 64.11 N ATOM 0 H GLN A 9 7.026 -2.659 -12.097 1.00 20.05 H new ATOM 0 HA GLN A 9 6.798 -4.912 -13.976 1.00 73.43 H new ATOM 0 HB2 GLN A 9 6.334 -1.948 -14.453 1.00 73.41 H new ATOM 0 HB3 GLN A 9 5.849 -3.277 -15.487 1.00 73.41 H new ATOM 0 HG2 GLN A 9 4.628 -3.905 -13.068 1.00 64.43 H new ATOM 0 HG3 GLN A 9 4.521 -2.156 -13.114 1.00 64.43 H new ATOM 0 HE21 GLN A 9 3.048 -1.164 -14.425 1.00 64.11 H new ATOM 0 HE22 GLN A 9 1.987 -2.028 -15.542 1.00 64.11 H new ATOM 135 N LYS A 10 9.356 -3.113 -13.661 1.00 71.03 N ATOM 136 CA LYS A 10 10.694 -2.811 -14.157 1.00 14.34 C ATOM 137 C LYS A 10 10.627 -1.925 -15.396 1.00 44.35 C ATOM 138 O LYS A 10 11.341 -2.152 -16.374 1.00 72.32 O ATOM 139 CB LYS A 10 11.444 -4.104 -14.481 1.00 23.34 C ATOM 140 CG LYS A 10 11.067 -5.268 -13.581 1.00 34.31 C ATOM 141 CD LYS A 10 12.281 -6.101 -13.207 1.00 24.01 C ATOM 142 CE LYS A 10 11.916 -7.216 -12.239 1.00 4.12 C ATOM 143 NZ LYS A 10 12.534 -8.514 -12.629 1.00 11.40 N ATOM 0 H LYS A 10 9.222 -2.924 -12.668 1.00 71.03 H new ATOM 0 HA LYS A 10 11.231 -2.273 -13.376 1.00 14.34 H new ATOM 0 HB2 LYS A 10 11.247 -4.378 -15.517 1.00 23.34 H new ATOM 0 HB3 LYS A 10 12.516 -3.923 -14.397 1.00 23.34 H new ATOM 0 HG2 LYS A 10 10.592 -4.890 -12.676 1.00 34.31 H new ATOM 0 HG3 LYS A 10 10.335 -5.897 -14.087 1.00 34.31 H new ATOM 0 HD2 LYS A 10 12.721 -6.529 -14.108 1.00 24.01 H new ATOM 0 HD3 LYS A 10 13.038 -5.460 -12.756 1.00 24.01 H new ATOM 0 HE2 LYS A 10 12.242 -6.946 -11.235 1.00 4.12 H new ATOM 0 HE3 LYS A 10 10.832 -7.326 -12.204 1.00 4.12 H new ATOM 0 HZ1 LYS A 10 12.261 -9.248 -11.945 1.00 11.40 H new ATOM 0 HZ2 LYS A 10 12.204 -8.785 -13.577 1.00 11.40 H new ATOM 0 HZ3 LYS A 10 13.569 -8.417 -12.638 1.00 11.40 H new ATOM 157 N THR A 11 9.767 -0.912 -15.350 1.00 21.13 N ATOM 158 CA THR A 11 9.608 0.008 -16.469 1.00 3.15 C ATOM 159 C THR A 11 10.213 1.371 -16.150 1.00 32.31 C ATOM 160 O THR A 11 10.361 2.217 -17.032 1.00 3.12 O ATOM 161 CB THR A 11 8.124 0.191 -16.839 1.00 3.52 C ATOM 162 OG1 THR A 11 7.534 1.201 -16.012 1.00 44.24 O ATOM 163 CG2 THR A 11 7.361 -1.114 -16.676 1.00 73.11 C ATOM 0 H THR A 11 9.170 -0.708 -14.549 1.00 21.13 H new ATOM 0 HA THR A 11 10.134 -0.431 -17.317 1.00 3.15 H new ATOM 0 HB THR A 11 8.068 0.498 -17.883 1.00 3.52 H new ATOM 0 HG1 THR A 11 6.591 1.313 -16.254 1.00 44.24 H new ATOM 0 HG21 THR A 11 6.315 -0.960 -16.943 1.00 73.11 H new ATOM 0 HG22 THR A 11 7.794 -1.873 -17.328 1.00 73.11 H new ATOM 0 HG23 THR A 11 7.426 -1.446 -15.640 1.00 73.11 H new ATOM 171 N CYS A 12 10.561 1.577 -14.884 1.00 61.12 N ATOM 172 CA CYS A 12 11.150 2.837 -14.448 1.00 44.13 C ATOM 173 C CYS A 12 11.801 2.687 -13.076 1.00 44.33 C ATOM 174 O CYS A 12 11.667 1.652 -12.424 1.00 3.23 O ATOM 175 CB CYS A 12 10.084 3.934 -14.402 1.00 65.32 C ATOM 176 SG CYS A 12 9.829 4.654 -12.748 1.00 65.34 S ATOM 0 H CYS A 12 10.445 0.887 -14.142 1.00 61.12 H new ATOM 0 HA CYS A 12 11.919 3.118 -15.167 1.00 44.13 H new ATOM 0 HB2 CYS A 12 10.366 4.729 -15.093 1.00 65.32 H new ATOM 0 HB3 CYS A 12 9.139 3.523 -14.757 1.00 65.32 H new ATOM 181 N SER A 13 12.507 3.728 -12.645 1.00 55.32 N ATOM 182 CA SER A 13 13.182 3.712 -11.353 1.00 35.03 C ATOM 183 C SER A 13 12.175 3.564 -10.216 1.00 32.40 C ATOM 184 O SER A 13 11.059 4.080 -10.287 1.00 43.14 O ATOM 185 CB SER A 13 13.997 4.993 -11.163 1.00 71.51 C ATOM 186 OG SER A 13 15.115 4.766 -10.322 1.00 75.40 O ATOM 0 H SER A 13 12.626 4.593 -13.172 1.00 55.32 H new ATOM 0 HA SER A 13 13.855 2.855 -11.334 1.00 35.03 H new ATOM 0 HB2 SER A 13 14.335 5.360 -12.132 1.00 71.51 H new ATOM 0 HB3 SER A 13 13.365 5.769 -10.732 1.00 71.51 H new ATOM 0 HG SER A 13 15.620 5.599 -10.218 1.00 75.40 H new ATOM 192 N CYS A 14 12.577 2.854 -9.167 1.00 72.20 N ATOM 193 CA CYS A 14 11.712 2.635 -8.014 1.00 11.40 C ATOM 194 C CYS A 14 11.797 3.808 -7.041 1.00 32.54 C ATOM 195 O CYS A 14 10.812 4.163 -6.394 1.00 15.13 O ATOM 196 CB CYS A 14 12.096 1.337 -7.301 1.00 14.31 C ATOM 197 SG CYS A 14 12.905 0.110 -8.376 1.00 62.41 S ATOM 0 H CYS A 14 13.497 2.420 -9.092 1.00 72.20 H new ATOM 0 HA CYS A 14 10.685 2.555 -8.371 1.00 11.40 H new ATOM 0 HB2 CYS A 14 12.763 1.574 -6.472 1.00 14.31 H new ATOM 0 HB3 CYS A 14 11.199 0.892 -6.871 1.00 14.31 H new ATOM 202 N ARG A 15 12.981 4.404 -6.943 1.00 34.44 N ATOM 203 CA ARG A 15 13.195 5.535 -6.048 1.00 72.31 C ATOM 204 C ARG A 15 12.458 6.773 -6.551 1.00 61.31 C ATOM 205 O ARG A 15 12.502 7.832 -5.924 1.00 34.13 O ATOM 206 CB ARG A 15 14.689 5.835 -5.919 1.00 64.44 C ATOM 207 CG ARG A 15 15.024 6.788 -4.784 1.00 33.45 C ATOM 208 CD ARG A 15 16.441 6.574 -4.276 1.00 63.02 C ATOM 209 NE ARG A 15 16.806 7.543 -3.246 1.00 51.13 N ATOM 210 CZ ARG A 15 17.125 8.806 -3.506 1.00 15.42 C ATOM 211 NH1 ARG A 15 17.123 9.251 -4.755 1.00 31.21 N ATOM 212 NH2 ARG A 15 17.445 9.628 -2.514 1.00 42.04 N ATOM 0 H ARG A 15 13.806 4.123 -7.472 1.00 34.44 H new ATOM 0 HA ARG A 15 12.799 5.271 -5.068 1.00 72.31 H new ATOM 0 HB2 ARG A 15 15.227 4.899 -5.767 1.00 64.44 H new ATOM 0 HB3 ARG A 15 15.048 6.260 -6.856 1.00 64.44 H new ATOM 0 HG2 ARG A 15 14.911 7.817 -5.126 1.00 33.45 H new ATOM 0 HG3 ARG A 15 14.318 6.644 -3.966 1.00 33.45 H new ATOM 0 HD2 ARG A 15 16.533 5.565 -3.873 1.00 63.02 H new ATOM 0 HD3 ARG A 15 17.140 6.650 -5.109 1.00 63.02 H new ATOM 0 HE ARG A 15 16.817 7.233 -2.274 1.00 51.13 H new ATOM 0 HH11 ARG A 15 16.876 8.623 -5.520 1.00 31.21 H new ATOM 0 HH12 ARG A 15 17.368 10.221 -4.951 1.00 31.21 H new ATOM 0 HH21 ARG A 15 17.446 9.290 -1.552 1.00 42.04 H new ATOM 0 HH22 ARG A 15 17.690 10.598 -2.714 1.00 42.04 H new ATOM 226 N LEU A 16 11.783 6.632 -7.686 1.00 52.33 N ATOM 227 CA LEU A 16 11.036 7.739 -8.275 1.00 5.24 C ATOM 228 C LEU A 16 10.026 8.304 -7.281 1.00 61.40 C ATOM 229 O LEU A 16 9.772 9.508 -7.255 1.00 51.12 O ATOM 230 CB LEU A 16 10.318 7.278 -9.544 1.00 11.12 C ATOM 231 CG LEU A 16 8.841 6.915 -9.385 1.00 1.13 C ATOM 232 CD1 LEU A 16 8.160 6.844 -10.742 1.00 73.25 C ATOM 233 CD2 LEU A 16 8.693 5.595 -8.642 1.00 3.32 C ATOM 0 H LEU A 16 11.737 5.762 -8.217 1.00 52.33 H new ATOM 0 HA LEU A 16 11.744 8.527 -8.532 1.00 5.24 H new ATOM 0 HB2 LEU A 16 10.399 8.068 -10.291 1.00 11.12 H new ATOM 0 HB3 LEU A 16 10.844 6.410 -9.940 1.00 11.12 H new ATOM 0 HG LEU A 16 8.356 7.695 -8.798 1.00 1.13 H new ATOM 0 HD11 LEU A 16 7.110 6.585 -10.609 1.00 73.25 H new ATOM 0 HD12 LEU A 16 8.235 7.812 -11.238 1.00 73.25 H new ATOM 0 HD13 LEU A 16 8.647 6.085 -11.354 1.00 73.25 H new ATOM 0 HD21 LEU A 16 7.635 5.353 -8.538 1.00 3.32 H new ATOM 0 HD22 LEU A 16 9.193 4.804 -9.201 1.00 3.32 H new ATOM 0 HD23 LEU A 16 9.144 5.681 -7.654 1.00 3.32 H new ATOM 245 N TYR A 17 9.455 7.426 -6.464 1.00 12.34 N ATOM 246 CA TYR A 17 8.472 7.837 -5.468 1.00 30.02 C ATOM 247 C TYR A 17 9.122 8.683 -4.377 1.00 61.03 C ATOM 248 O TYR A 17 8.531 9.646 -3.889 1.00 65.15 O ATOM 249 CB TYR A 17 7.802 6.611 -4.846 1.00 71.40 C ATOM 250 CG TYR A 17 8.741 5.760 -4.021 1.00 4.40 C ATOM 251 CD1 TYR A 17 9.197 6.196 -2.783 1.00 21.24 C ATOM 252 CD2 TYR A 17 9.174 4.522 -4.480 1.00 1.51 C ATOM 253 CE1 TYR A 17 10.056 5.423 -2.025 1.00 61.25 C ATOM 254 CE2 TYR A 17 10.032 3.742 -3.729 1.00 13.20 C ATOM 255 CZ TYR A 17 10.470 4.197 -2.503 1.00 21.33 C ATOM 256 OH TYR A 17 11.326 3.423 -1.752 1.00 74.03 O ATOM 0 H TYR A 17 9.656 6.426 -6.472 1.00 12.34 H new ATOM 0 HA TYR A 17 7.716 8.441 -5.969 1.00 30.02 H new ATOM 0 HB2 TYR A 17 6.975 6.940 -4.216 1.00 71.40 H new ATOM 0 HB3 TYR A 17 7.374 5.999 -5.640 1.00 71.40 H new ATOM 0 HD1 TYR A 17 8.875 7.156 -2.407 1.00 21.24 H new ATOM 0 HD2 TYR A 17 8.834 4.163 -5.440 1.00 1.51 H new ATOM 0 HE1 TYR A 17 10.401 5.777 -1.065 1.00 61.25 H new ATOM 0 HE2 TYR A 17 10.358 2.781 -4.100 1.00 13.20 H new ATOM 0 HH TYR A 17 11.519 2.590 -2.231 1.00 74.03 H new ATOM 266 N GLU A 18 10.343 8.315 -4.001 1.00 11.21 N ATOM 267 CA GLU A 18 11.074 9.040 -2.968 1.00 71.21 C ATOM 268 C GLU A 18 11.280 10.498 -3.369 1.00 30.23 C ATOM 269 O GLU A 18 11.289 11.391 -2.521 1.00 4.23 O ATOM 270 CB GLU A 18 12.427 8.375 -2.708 1.00 22.20 C ATOM 271 CG GLU A 18 12.535 7.730 -1.336 1.00 71.24 C ATOM 272 CD GLU A 18 13.779 8.162 -0.585 1.00 32.14 C ATOM 273 OE1 GLU A 18 13.749 9.241 0.043 1.00 52.24 O ATOM 274 OE2 GLU A 18 14.783 7.420 -0.624 1.00 34.24 O ATOM 0 H GLU A 18 10.846 7.520 -4.396 1.00 11.21 H new ATOM 0 HA GLU A 18 10.482 9.013 -2.053 1.00 71.21 H new ATOM 0 HB2 GLU A 18 12.602 7.617 -3.471 1.00 22.20 H new ATOM 0 HB3 GLU A 18 13.215 9.121 -2.813 1.00 22.20 H new ATOM 0 HG2 GLU A 18 11.653 7.985 -0.748 1.00 71.24 H new ATOM 0 HG3 GLU A 18 12.541 6.646 -1.448 1.00 71.24 H new ATOM 281 N LEU A 19 11.445 10.731 -4.666 1.00 23.20 N ATOM 282 CA LEU A 19 11.652 12.080 -5.181 1.00 10.13 C ATOM 283 C LEU A 19 10.546 13.018 -4.709 1.00 11.34 C ATOM 284 O LEU A 19 10.815 14.069 -4.125 1.00 44.44 O ATOM 285 CB LEU A 19 11.703 12.062 -6.709 1.00 71.34 C ATOM 286 CG LEU A 19 13.059 11.729 -7.332 1.00 4.41 C ATOM 287 CD1 LEU A 19 14.157 12.573 -6.702 1.00 32.11 C ATOM 288 CD2 LEU A 19 13.368 10.247 -7.178 1.00 3.44 C ATOM 0 H LEU A 19 11.440 10.003 -5.381 1.00 23.20 H new ATOM 0 HA LEU A 19 12.604 12.447 -4.797 1.00 10.13 H new ATOM 0 HB2 LEU A 19 10.973 11.337 -7.068 1.00 71.34 H new ATOM 0 HB3 LEU A 19 11.388 13.039 -7.075 1.00 71.34 H new ATOM 0 HG LEU A 19 13.015 11.961 -8.396 1.00 4.41 H new ATOM 0 HD11 LEU A 19 15.115 12.323 -7.158 1.00 32.11 H new ATOM 0 HD12 LEU A 19 13.943 13.629 -6.865 1.00 32.11 H new ATOM 0 HD13 LEU A 19 14.201 12.373 -5.631 1.00 32.11 H new ATOM 0 HD21 LEU A 19 14.337 10.029 -7.627 1.00 3.44 H new ATOM 0 HD22 LEU A 19 13.392 9.989 -6.119 1.00 3.44 H new ATOM 0 HD23 LEU A 19 12.596 9.661 -7.677 1.00 3.44 H new ATOM 300 N LEU A 20 9.301 12.631 -4.962 1.00 53.32 N ATOM 301 CA LEU A 20 8.152 13.437 -4.561 1.00 64.31 C ATOM 302 C LEU A 20 7.852 13.255 -3.077 1.00 10.33 C ATOM 303 O LEU A 20 7.406 14.186 -2.404 1.00 65.04 O ATOM 304 CB LEU A 20 6.925 13.059 -5.391 1.00 74.15 C ATOM 305 CG LEU A 20 7.136 12.979 -6.904 1.00 32.12 C ATOM 306 CD1 LEU A 20 8.242 13.928 -7.339 1.00 72.52 C ATOM 307 CD2 LEU A 20 7.459 11.552 -7.322 1.00 60.03 C ATOM 0 H LEU A 20 9.061 11.764 -5.443 1.00 53.32 H new ATOM 0 HA LEU A 20 8.394 14.485 -4.738 1.00 64.31 H new ATOM 0 HB2 LEU A 20 6.560 12.092 -5.044 1.00 74.15 H new ATOM 0 HB3 LEU A 20 6.138 13.787 -5.192 1.00 74.15 H new ATOM 0 HG LEU A 20 6.212 13.280 -7.398 1.00 32.12 H new ATOM 0 HD11 LEU A 20 8.378 13.858 -8.418 1.00 72.52 H new ATOM 0 HD12 LEU A 20 7.970 14.950 -7.073 1.00 72.52 H new ATOM 0 HD13 LEU A 20 9.171 13.658 -6.838 1.00 72.52 H new ATOM 0 HD21 LEU A 20 7.606 11.513 -8.401 1.00 60.03 H new ATOM 0 HD22 LEU A 20 8.369 11.223 -6.820 1.00 60.03 H new ATOM 0 HD23 LEU A 20 6.634 10.896 -7.045 1.00 60.03 H new ATOM 319 N HIS A 21 8.101 12.052 -2.570 1.00 73.45 N ATOM 320 CA HIS A 21 7.859 11.749 -1.164 1.00 64.22 C ATOM 321 C HIS A 21 8.776 12.574 -0.266 1.00 23.41 C ATOM 322 O HIS A 21 8.523 12.720 0.929 1.00 10.30 O ATOM 323 CB HIS A 21 8.071 10.258 -0.898 1.00 5.31 C ATOM 324 CG HIS A 21 6.803 9.463 -0.903 1.00 74.50 C ATOM 325 ND1 HIS A 21 6.425 8.641 0.138 1.00 3.13 N ATOM 326 CD2 HIS A 21 5.821 9.367 -1.830 1.00 42.12 C ATOM 327 CE1 HIS A 21 5.267 8.073 -0.149 1.00 5.40 C ATOM 328 NE2 HIS A 21 4.879 8.498 -1.338 1.00 20.30 N ATOM 0 H HIS A 21 8.470 11.271 -3.112 1.00 73.45 H new ATOM 0 HA HIS A 21 6.825 12.008 -0.934 1.00 64.22 H new ATOM 0 HB2 HIS A 21 8.746 9.855 -1.653 1.00 5.31 H new ATOM 0 HB3 HIS A 21 8.563 10.136 0.067 1.00 5.31 H new ATOM 0 HD2 HIS A 21 5.785 9.879 -2.780 1.00 42.12 H new ATOM 0 HE1 HIS A 21 4.730 7.380 0.481 1.00 5.40 H new ATOM 0 HE2 HIS A 21 4.019 8.225 -1.813 1.00 20.30 H new ATOM 336 N GLY A 22 9.844 13.110 -0.850 1.00 73.31 N ATOM 337 CA GLY A 22 10.782 13.912 -0.088 1.00 22.05 C ATOM 338 C GLY A 22 10.741 15.377 -0.474 1.00 55.12 C ATOM 339 O GLY A 22 10.868 16.255 0.379 1.00 62.22 O ATOM 0 H GLY A 22 10.076 13.003 -1.838 1.00 73.31 H new ATOM 0 HA2 GLY A 22 10.560 13.813 0.975 1.00 22.05 H new ATOM 0 HA3 GLY A 22 11.791 13.528 -0.240 1.00 22.05 H new ATOM 343 N ALA A 23 10.563 15.642 -1.764 1.00 50.13 N ATOM 344 CA ALA A 23 10.505 17.011 -2.262 1.00 33.10 C ATOM 345 C ALA A 23 9.080 17.553 -2.212 1.00 3.13 C ATOM 346 O ALA A 23 8.809 18.657 -2.683 1.00 32.32 O ATOM 347 CB ALA A 23 11.048 17.080 -3.682 1.00 30.15 C ATOM 0 H ALA A 23 10.456 14.927 -2.483 1.00 50.13 H new ATOM 0 HA ALA A 23 11.126 17.633 -1.617 1.00 33.10 H new ATOM 0 HB1 ALA A 23 10.999 18.108 -4.041 1.00 30.15 H new ATOM 0 HB2 ALA A 23 12.084 16.742 -3.692 1.00 30.15 H new ATOM 0 HB3 ALA A 23 10.451 16.440 -4.331 1.00 30.15 H new ATOM 353 N GLY A 24 8.173 16.769 -1.638 1.00 21.34 N ATOM 354 CA GLY A 24 6.787 17.187 -1.538 1.00 2.45 C ATOM 355 C GLY A 24 5.824 16.017 -1.568 1.00 43.11 C ATOM 356 O GLY A 24 5.258 15.698 -2.613 1.00 22.34 O ATOM 0 H GLY A 24 8.373 15.851 -1.240 1.00 21.34 H new ATOM 0 HA2 GLY A 24 6.645 17.746 -0.613 1.00 2.45 H new ATOM 0 HA3 GLY A 24 6.555 17.865 -2.359 1.00 2.45 H new ATOM 360 N ASN A 25 5.639 15.375 -0.419 1.00 63.23 N ATOM 361 CA ASN A 25 4.740 14.231 -0.319 1.00 53.22 C ATOM 362 C ASN A 25 3.282 14.681 -0.358 1.00 63.55 C ATOM 363 O ASN A 25 2.437 14.030 -0.974 1.00 20.33 O ATOM 364 CB ASN A 25 5.011 13.454 0.970 1.00 31.14 C ATOM 365 CG ASN A 25 4.566 14.211 2.206 1.00 14.35 C ATOM 366 OD1 ASN A 25 3.407 14.128 2.616 1.00 65.34 O ATOM 367 ND2 ASN A 25 5.486 14.956 2.808 1.00 42.05 N ATOM 0 H ASN A 25 6.099 15.627 0.455 1.00 63.23 H new ATOM 0 HA ASN A 25 4.924 13.579 -1.173 1.00 53.22 H new ATOM 0 HB2 ASN A 25 4.494 12.495 0.929 1.00 31.14 H new ATOM 0 HB3 ASN A 25 6.077 13.238 1.044 1.00 31.14 H new ATOM 0 HD21 ASN A 25 5.244 15.488 3.644 1.00 42.05 H new ATOM 0 HD22 ASN A 25 6.434 14.996 2.434 1.00 42.05 H new ATOM 374 N HIS A 26 2.995 15.798 0.302 1.00 61.11 N ATOM 375 CA HIS A 26 1.640 16.336 0.342 1.00 72.44 C ATOM 376 C HIS A 26 1.168 16.723 -1.056 1.00 51.35 C ATOM 377 O HIS A 26 -0.026 16.688 -1.351 1.00 34.11 O ATOM 378 CB HIS A 26 1.577 17.550 1.269 1.00 62.23 C ATOM 379 CG HIS A 26 2.044 17.264 2.663 1.00 74.41 C ATOM 380 ND1 HIS A 26 1.752 16.242 3.502 1.00 13.54 N flip ATOM 381 CD2 HIS A 26 2.917 18.082 3.347 1.00 40.12 C flip ATOM 382 CE1 HIS A 26 2.448 16.460 4.665 1.00 3.34 C flip ATOM 383 NE2 HIS A 26 3.143 17.576 4.546 1.00 30.45 N flip ATOM 0 H HIS A 26 3.683 16.348 0.817 1.00 61.11 H new ATOM 0 HA HIS A 26 0.979 15.560 0.728 1.00 72.44 H new ATOM 0 HB2 HIS A 26 2.185 18.350 0.848 1.00 62.23 H new ATOM 0 HB3 HIS A 26 0.551 17.916 1.306 1.00 62.23 H new ATOM 0 HD2 HIS A 26 3.349 18.994 2.963 1.00 40.12 H new ATOM 0 HE1 HIS A 26 2.430 15.822 5.536 1.00 3.34 H new ATOM 0 HE2 HIS A 26 3.751 17.979 5.259 1.00 30.45 H new ATOM 391 N ALA A 27 2.114 17.094 -1.913 1.00 73.14 N ATOM 392 CA ALA A 27 1.795 17.487 -3.280 1.00 73.03 C ATOM 393 C ALA A 27 1.044 16.378 -4.009 1.00 70.15 C ATOM 394 O ALA A 27 0.151 16.644 -4.813 1.00 12.41 O ATOM 395 CB ALA A 27 3.065 17.852 -4.035 1.00 33.43 C ATOM 0 H ALA A 27 3.107 17.131 -1.685 1.00 73.14 H new ATOM 0 HA ALA A 27 1.147 18.362 -3.238 1.00 73.03 H new ATOM 0 HB1 ALA A 27 2.811 18.143 -5.054 1.00 33.43 H new ATOM 0 HB2 ALA A 27 3.561 18.683 -3.533 1.00 33.43 H new ATOM 0 HB3 ALA A 27 3.734 16.992 -4.059 1.00 33.43 H new ATOM 401 N ALA A 28 1.413 15.133 -3.724 1.00 40.43 N ATOM 402 CA ALA A 28 0.773 13.984 -4.352 1.00 63.02 C ATOM 403 C ALA A 28 -0.482 13.571 -3.591 1.00 70.24 C ATOM 404 O ALA A 28 -1.439 13.068 -4.179 1.00 42.42 O ATOM 405 CB ALA A 28 1.748 12.819 -4.438 1.00 62.01 C ATOM 0 H ALA A 28 2.152 14.895 -3.062 1.00 40.43 H new ATOM 0 HA ALA A 28 0.476 14.271 -5.361 1.00 63.02 H new ATOM 0 HB1 ALA A 28 1.257 11.968 -4.909 1.00 62.01 H new ATOM 0 HB2 ALA A 28 2.614 13.112 -5.031 1.00 62.01 H new ATOM 0 HB3 ALA A 28 2.073 12.541 -3.435 1.00 62.01 H new ATOM 411 N GLY A 29 -0.471 13.785 -2.279 1.00 41.41 N ATOM 412 CA GLY A 29 -1.614 13.428 -1.459 1.00 41.44 C ATOM 413 C GLY A 29 -2.842 14.254 -1.786 1.00 53.23 C ATOM 414 O GLY A 29 -3.966 13.752 -1.743 1.00 24.42 O ATOM 0 H GLY A 29 0.309 14.199 -1.769 1.00 41.41 H new ATOM 0 HA2 GLY A 29 -1.842 12.372 -1.600 1.00 41.44 H new ATOM 0 HA3 GLY A 29 -1.359 13.562 -0.408 1.00 41.44 H new ATOM 418 N ILE A 30 -2.630 15.524 -2.113 1.00 4.52 N ATOM 419 CA ILE A 30 -3.729 16.421 -2.447 1.00 50.05 C ATOM 420 C ILE A 30 -4.032 16.385 -3.941 1.00 52.35 C ATOM 421 O ILE A 30 -5.193 16.419 -4.352 1.00 32.34 O ATOM 422 CB ILE A 30 -3.419 17.871 -2.033 1.00 1.44 C ATOM 423 CG1 ILE A 30 -3.108 17.941 -0.536 1.00 43.52 C ATOM 424 CG2 ILE A 30 -4.587 18.783 -2.379 1.00 63.25 C ATOM 425 CD1 ILE A 30 -4.147 17.264 0.329 1.00 1.15 C ATOM 0 H ILE A 30 -1.707 15.955 -2.154 1.00 4.52 H new ATOM 0 HA ILE A 30 -4.600 16.072 -1.892 1.00 50.05 H new ATOM 0 HB ILE A 30 -2.542 18.211 -2.585 1.00 1.44 H new ATOM 0 HG12 ILE A 30 -2.138 17.479 -0.353 1.00 43.52 H new ATOM 0 HG13 ILE A 30 -3.025 18.986 -0.239 1.00 43.52 H new ATOM 0 HG21 ILE A 30 -4.352 19.804 -2.080 1.00 63.25 H new ATOM 0 HG22 ILE A 30 -4.767 18.752 -3.454 1.00 63.25 H new ATOM 0 HG23 ILE A 30 -5.480 18.447 -1.852 1.00 63.25 H new ATOM 0 HD11 ILE A 30 -3.862 17.353 1.377 1.00 1.15 H new ATOM 0 HD12 ILE A 30 -5.115 17.740 0.175 1.00 1.15 H new ATOM 0 HD13 ILE A 30 -4.214 16.210 0.059 1.00 1.15 H new ATOM 437 N LEU A 31 -2.981 16.315 -4.751 1.00 54.31 N ATOM 438 CA LEU A 31 -3.134 16.273 -6.201 1.00 74.33 C ATOM 439 C LEU A 31 -4.051 15.127 -6.619 1.00 1.13 C ATOM 440 O LEU A 31 -4.832 15.254 -7.563 1.00 25.22 O ATOM 441 CB LEU A 31 -1.769 16.119 -6.874 1.00 0.44 C ATOM 442 CG LEU A 31 -1.035 17.419 -7.206 1.00 23.13 C ATOM 443 CD1 LEU A 31 -1.306 18.472 -6.142 1.00 62.14 C ATOM 444 CD2 LEU A 31 0.460 17.167 -7.341 1.00 0.31 C ATOM 0 H LEU A 31 -2.014 16.286 -4.428 1.00 54.31 H new ATOM 0 HA LEU A 31 -3.586 17.212 -6.521 1.00 74.33 H new ATOM 0 HB2 LEU A 31 -1.131 15.521 -6.224 1.00 0.44 H new ATOM 0 HB3 LEU A 31 -1.903 15.555 -7.797 1.00 0.44 H new ATOM 0 HG LEU A 31 -1.408 17.792 -8.160 1.00 23.13 H new ATOM 0 HD11 LEU A 31 -0.776 19.390 -6.395 1.00 62.14 H new ATOM 0 HD12 LEU A 31 -2.376 18.673 -6.093 1.00 62.14 H new ATOM 0 HD13 LEU A 31 -0.961 18.109 -5.174 1.00 62.14 H new ATOM 0 HD21 LEU A 31 0.967 18.103 -7.577 1.00 0.31 H new ATOM 0 HD22 LEU A 31 0.848 16.771 -6.403 1.00 0.31 H new ATOM 0 HD23 LEU A 31 0.637 16.447 -8.140 1.00 0.31 H new ATOM 456 N THR A 32 -3.953 14.008 -5.908 1.00 3.14 N ATOM 457 CA THR A 32 -4.773 12.840 -6.203 1.00 50.30 C ATOM 458 C THR A 32 -6.022 12.810 -5.329 1.00 41.45 C ATOM 459 O THR A 32 -7.093 12.394 -5.773 1.00 63.33 O ATOM 460 CB THR A 32 -3.985 11.533 -5.997 1.00 4.23 C ATOM 461 OG1 THR A 32 -4.825 10.406 -6.269 1.00 42.10 O ATOM 462 CG2 THR A 32 -3.450 11.442 -4.575 1.00 53.12 C ATOM 0 H THR A 32 -3.313 13.886 -5.123 1.00 3.14 H new ATOM 0 HA THR A 32 -5.067 12.917 -7.250 1.00 50.30 H new ATOM 0 HB THR A 32 -3.141 11.531 -6.687 1.00 4.23 H new ATOM 0 HG1 THR A 32 -4.316 9.579 -6.137 1.00 42.10 H new ATOM 0 HG21 THR A 32 -2.897 10.511 -4.453 1.00 53.12 H new ATOM 0 HG22 THR A 32 -2.787 12.285 -4.381 1.00 53.12 H new ATOM 0 HG23 THR A 32 -4.282 11.465 -3.871 1.00 53.12 H new ATOM 470 N LEU A 33 -5.879 13.255 -4.086 1.00 21.01 N ATOM 471 CA LEU A 33 -6.997 13.280 -3.149 1.00 41.00 C ATOM 472 C LEU A 33 -7.618 14.671 -3.080 1.00 15.20 C ATOM 473 O LEU A 33 -8.700 14.910 -3.614 1.00 34.31 O ATOM 474 CB LEU A 33 -6.532 12.847 -1.758 1.00 3.14 C ATOM 475 CG LEU A 33 -7.560 12.099 -0.908 1.00 53.35 C ATOM 476 CD1 LEU A 33 -7.487 10.604 -1.175 1.00 63.12 C ATOM 477 CD2 LEU A 33 -7.345 12.390 0.569 1.00 2.55 C ATOM 0 H LEU A 33 -5.000 13.603 -3.703 1.00 21.01 H new ATOM 0 HA LEU A 33 -7.754 12.582 -3.506 1.00 41.00 H new ATOM 0 HB2 LEU A 33 -5.654 12.212 -1.872 1.00 3.14 H new ATOM 0 HB3 LEU A 33 -6.215 13.734 -1.211 1.00 3.14 H new ATOM 0 HG LEU A 33 -8.555 12.449 -1.185 1.00 53.35 H new ATOM 0 HD11 LEU A 33 -8.226 10.088 -0.561 1.00 63.12 H new ATOM 0 HD12 LEU A 33 -7.692 10.412 -2.228 1.00 63.12 H new ATOM 0 HD13 LEU A 33 -6.490 10.238 -0.927 1.00 63.12 H new ATOM 0 HD21 LEU A 33 -8.086 11.849 1.158 1.00 2.55 H new ATOM 0 HD22 LEU A 33 -6.345 12.070 0.861 1.00 2.55 H new ATOM 0 HD23 LEU A 33 -7.450 13.460 0.748 1.00 2.55 H new HETATM 489 N NH2 A 34 -6.925 15.591 -2.419 1.00 30.11 N TER 492 NH2 A 34