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 Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) 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= -0.946 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -151:sc= 1.22 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.00035) USER MOD Single : A 25 ASN : amide:sc= -0.245 K(o=-0.25,f=-2.1!) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -2.69! F(o=-3.4,f=-2.7!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.337 -0.471 4.614 1.00 72.12 N HETATM 2 CA PCA A 1 6.444 0.361 3.815 1.00 23.15 C HETATM 3 CB PCA A 1 7.145 1.724 3.929 1.00 2.43 C HETATM 4 CG PCA A 1 7.607 1.661 5.406 1.00 65.43 C HETATM 5 CD PCA A 1 7.998 0.189 5.505 1.00 2.20 C HETATM 6 OE PCA A 1 8.804 -0.265 6.287 1.00 63.02 O HETATM 7 C PCA A 1 6.334 -0.299 2.453 1.00 14.15 C HETATM 8 O PCA A 1 7.131 -1.126 2.011 1.00 40.34 O HETATM 0 H2 PCA A 1 7.443 -0.056 5.561 1.00 72.12 H new HETATM 0 HA PCA A 1 5.400 0.485 4.104 1.00 23.15 H new HETATM 0 HB2 PCA A 1 7.979 1.824 3.235 1.00 2.43 H new HETATM 0 HB3 PCA A 1 6.470 2.558 3.738 1.00 2.43 H new HETATM 0 HG2 PCA A 1 8.445 2.328 5.608 1.00 65.43 H new HETATM 0 HG3 PCA A 1 6.812 1.928 6.102 1.00 65.43 H new ATOM 15 N PRO A 2 5.264 0.108 1.754 1.00 12.23 N ATOM 16 CA PRO A 2 4.957 -0.395 0.412 1.00 44.52 C ATOM 17 C PRO A 2 5.951 0.100 -0.633 1.00 43.54 C ATOM 18 O PRO A 2 6.425 1.235 -0.566 1.00 4.33 O ATOM 19 CB PRO A 2 3.562 0.169 0.132 1.00 70.01 C ATOM 20 CG PRO A 2 3.467 1.387 0.984 1.00 4.14 C ATOM 21 CD PRO A 2 4.271 1.091 2.220 1.00 2.12 C ATOM 0 HA PRO A 2 5.010 -1.483 0.362 1.00 44.52 H new ATOM 0 HB2 PRO A 2 3.438 0.413 -0.923 1.00 70.01 H new ATOM 0 HB3 PRO A 2 2.785 -0.553 0.385 1.00 70.01 H new ATOM 0 HG2 PRO A 2 3.860 2.260 0.462 1.00 4.14 H new ATOM 0 HG3 PRO A 2 2.430 1.607 1.236 1.00 4.14 H new ATOM 0 HD2 PRO A 2 4.748 1.989 2.613 1.00 2.12 H new ATOM 0 HD3 PRO A 2 3.648 0.686 3.017 1.00 2.12 H new ATOM 29 N LEU A 3 6.263 -0.757 -1.599 1.00 54.54 N ATOM 30 CA LEU A 3 7.200 -0.406 -2.660 1.00 45.24 C ATOM 31 C LEU A 3 6.484 0.295 -3.811 1.00 24.15 C ATOM 32 O LEU A 3 5.257 0.297 -3.901 1.00 35.43 O ATOM 33 CB LEU A 3 7.911 -1.659 -3.175 1.00 0.02 C ATOM 34 CG LEU A 3 7.555 -2.097 -4.596 1.00 43.41 C ATOM 35 CD1 LEU A 3 8.520 -3.166 -5.083 1.00 24.55 C ATOM 36 CD2 LEU A 3 6.121 -2.603 -4.655 1.00 43.51 C ATOM 0 H LEU A 3 5.881 -1.700 -1.669 1.00 54.54 H new ATOM 0 HA LEU A 3 7.939 0.280 -2.245 1.00 45.24 H new ATOM 0 HB2 LEU A 3 8.986 -1.487 -3.128 1.00 0.02 H new ATOM 0 HB3 LEU A 3 7.690 -2.483 -2.496 1.00 0.02 H new ATOM 0 HG LEU A 3 7.641 -1.232 -5.254 1.00 43.41 H new ATOM 0 HD11 LEU A 3 8.251 -3.465 -6.096 1.00 24.55 H new ATOM 0 HD12 LEU A 3 9.535 -2.769 -5.080 1.00 24.55 H new ATOM 0 HD13 LEU A 3 8.467 -4.032 -4.423 1.00 24.55 H new ATOM 0 HD21 LEU A 3 5.885 -2.910 -5.674 1.00 43.51 H new ATOM 0 HD22 LEU A 3 6.008 -3.454 -3.984 1.00 43.51 H new ATOM 0 HD23 LEU A 3 5.442 -1.807 -4.350 1.00 43.51 H new ATOM 48 N PRO A 4 7.268 0.903 -4.713 1.00 43.20 N ATOM 49 CA PRO A 4 6.731 1.616 -5.876 1.00 11.34 C ATOM 50 C PRO A 4 6.116 0.671 -6.902 1.00 12.00 C ATOM 51 O PRO A 4 6.475 -0.505 -6.971 1.00 10.51 O ATOM 52 CB PRO A 4 7.960 2.316 -6.462 1.00 33.21 C ATOM 53 CG PRO A 4 9.115 1.487 -6.018 1.00 62.45 C ATOM 54 CD PRO A 4 8.740 0.941 -4.668 1.00 53.43 C ATOM 0 HA PRO A 4 5.927 2.298 -5.600 1.00 11.34 H new ATOM 0 HB2 PRO A 4 7.905 2.368 -7.549 1.00 33.21 H new ATOM 0 HB3 PRO A 4 8.044 3.340 -6.097 1.00 33.21 H new ATOM 0 HG2 PRO A 4 9.310 0.680 -6.724 1.00 62.45 H new ATOM 0 HG3 PRO A 4 10.024 2.085 -5.958 1.00 62.45 H new ATOM 0 HD2 PRO A 4 9.163 -0.050 -4.504 1.00 53.43 H new ATOM 0 HD3 PRO A 4 9.101 1.579 -3.862 1.00 53.43 H new ATOM 62 N ASP A 5 5.188 1.192 -7.698 1.00 21.24 N ATOM 63 CA ASP A 5 4.524 0.394 -8.722 1.00 0.10 C ATOM 64 C ASP A 5 5.279 0.472 -10.046 1.00 14.25 C ATOM 65 O ASP A 5 5.520 -0.545 -10.696 1.00 33.20 O ATOM 66 CB ASP A 5 3.083 0.869 -8.914 1.00 32.25 C ATOM 67 CG ASP A 5 2.950 2.375 -8.805 1.00 1.13 C ATOM 68 OD1 ASP A 5 2.778 2.876 -7.673 1.00 74.25 O ATOM 69 OD2 ASP A 5 3.020 3.054 -9.851 1.00 34.53 O ATOM 0 H ASP A 5 4.879 2.163 -7.654 1.00 21.24 H new ATOM 0 HA ASP A 5 4.515 -0.644 -8.390 1.00 0.10 H new ATOM 0 HB2 ASP A 5 2.724 0.545 -9.891 1.00 32.25 H new ATOM 0 HB3 ASP A 5 2.445 0.396 -8.167 1.00 32.25 H new ATOM 74 N CYS A 6 5.648 1.686 -10.439 1.00 42.43 N ATOM 75 CA CYS A 6 6.374 1.899 -11.686 1.00 32.33 C ATOM 76 C CYS A 6 7.673 1.099 -11.702 1.00 4.04 C ATOM 77 O CYS A 6 8.319 0.962 -12.741 1.00 54.24 O ATOM 78 CB CYS A 6 6.675 3.386 -11.878 1.00 2.33 C ATOM 79 SG CYS A 6 8.382 3.860 -11.451 1.00 53.32 S ATOM 0 H CYS A 6 5.456 2.538 -9.912 1.00 42.43 H new ATOM 0 HA CYS A 6 5.745 1.554 -12.507 1.00 32.33 H new ATOM 0 HB2 CYS A 6 6.484 3.653 -12.917 1.00 2.33 H new ATOM 0 HB3 CYS A 6 5.984 3.967 -11.267 1.00 2.33 H new ATOM 84 N CYS A 7 8.052 0.572 -10.542 1.00 14.33 N ATOM 85 CA CYS A 7 9.273 -0.214 -10.420 1.00 44.34 C ATOM 86 C CYS A 7 9.007 -1.684 -10.730 1.00 63.11 C ATOM 87 O CYS A 7 9.906 -2.413 -11.149 1.00 62.32 O ATOM 88 CB CYS A 7 9.856 -0.075 -9.013 1.00 22.24 C ATOM 89 SG CYS A 7 11.474 -0.883 -8.795 1.00 4.21 S ATOM 0 H CYS A 7 7.530 0.676 -9.672 1.00 14.33 H new ATOM 0 HA CYS A 7 9.994 0.167 -11.143 1.00 44.34 H new ATOM 0 HB2 CYS A 7 9.956 0.984 -8.776 1.00 22.24 H new ATOM 0 HB3 CYS A 7 9.152 -0.497 -8.296 1.00 22.24 H new ATOM 94 N ARG A 8 7.766 -2.112 -10.521 1.00 45.10 N ATOM 95 CA ARG A 8 7.382 -3.495 -10.777 1.00 12.32 C ATOM 96 C ARG A 8 7.128 -3.722 -12.264 1.00 60.12 C ATOM 97 O ARG A 8 7.448 -4.781 -12.803 1.00 23.34 O ATOM 98 CB ARG A 8 6.130 -3.855 -9.974 1.00 65.10 C ATOM 99 CG ARG A 8 6.432 -4.528 -8.645 1.00 4.32 C ATOM 100 CD ARG A 8 5.294 -4.340 -7.654 1.00 41.22 C ATOM 101 NE ARG A 8 4.033 -4.873 -8.162 1.00 30.41 N ATOM 102 CZ ARG A 8 3.775 -6.172 -8.271 1.00 44.14 C ATOM 103 NH1 ARG A 8 4.687 -7.065 -7.910 1.00 53.32 N ATOM 104 NH2 ARG A 8 2.604 -6.580 -8.742 1.00 51.35 N ATOM 0 H ARG A 8 7.010 -1.521 -10.175 1.00 45.10 H new ATOM 0 HA ARG A 8 8.204 -4.139 -10.464 1.00 12.32 H new ATOM 0 HB2 ARG A 8 5.554 -2.948 -9.790 1.00 65.10 H new ATOM 0 HB3 ARG A 8 5.503 -4.516 -10.572 1.00 65.10 H new ATOM 0 HG2 ARG A 8 6.604 -5.592 -8.806 1.00 4.32 H new ATOM 0 HG3 ARG A 8 7.351 -4.116 -8.228 1.00 4.32 H new ATOM 0 HD2 ARG A 8 5.545 -4.835 -6.716 1.00 41.22 H new ATOM 0 HD3 ARG A 8 5.177 -3.279 -7.434 1.00 41.22 H new ATOM 0 HE ARG A 8 3.311 -4.212 -8.449 1.00 30.41 H new ATOM 0 HH11 ARG A 8 5.589 -6.755 -7.548 1.00 53.32 H new ATOM 0 HH12 ARG A 8 4.487 -8.062 -7.995 1.00 53.32 H new ATOM 0 HH21 ARG A 8 1.900 -5.896 -9.021 1.00 51.35 H new ATOM 0 HH22 ARG A 8 2.407 -7.577 -8.825 1.00 51.35 H new ATOM 118 N GLN A 9 6.551 -2.721 -12.921 1.00 34.04 N ATOM 119 CA GLN A 9 6.253 -2.813 -14.345 1.00 31.20 C ATOM 120 C GLN A 9 7.390 -2.230 -15.178 1.00 12.35 C ATOM 121 O GLN A 9 7.393 -2.336 -16.404 1.00 44.22 O ATOM 122 CB GLN A 9 4.946 -2.084 -14.663 1.00 22.23 C ATOM 123 CG GLN A 9 3.759 -2.585 -13.857 1.00 33.15 C ATOM 124 CD GLN A 9 2.549 -2.881 -14.721 1.00 42.44 C ATOM 125 OE1 GLN A 9 2.443 -3.955 -15.314 1.00 41.54 O ATOM 126 NE2 GLN A 9 1.628 -1.927 -14.798 1.00 5.22 N ATOM 0 H GLN A 9 6.281 -1.837 -12.490 1.00 34.04 H new ATOM 0 HA GLN A 9 6.144 -3.867 -14.600 1.00 31.20 H new ATOM 0 HB2 GLN A 9 5.079 -1.019 -14.475 1.00 22.23 H new ATOM 0 HB3 GLN A 9 4.727 -2.195 -15.725 1.00 22.23 H new ATOM 0 HG2 GLN A 9 4.046 -3.488 -13.319 1.00 33.15 H new ATOM 0 HG3 GLN A 9 3.492 -1.839 -13.108 1.00 33.15 H new ATOM 0 HE21 GLN A 9 1.756 -1.052 -14.290 1.00 5.22 H new ATOM 0 HE22 GLN A 9 0.792 -2.069 -15.365 1.00 5.22 H new ATOM 135 N LYS A 10 8.354 -1.613 -14.503 1.00 41.31 N ATOM 136 CA LYS A 10 9.498 -1.012 -15.179 1.00 71.43 C ATOM 137 C LYS A 10 9.059 0.151 -16.062 1.00 52.23 C ATOM 138 O LYS A 10 9.515 0.289 -17.198 1.00 13.50 O ATOM 139 CB LYS A 10 10.225 -2.061 -16.024 1.00 23.22 C ATOM 140 CG LYS A 10 10.509 -3.353 -15.277 1.00 72.22 C ATOM 141 CD LYS A 10 11.729 -4.065 -15.837 1.00 41.44 C ATOM 142 CE LYS A 10 11.808 -5.503 -15.350 1.00 60.31 C ATOM 143 NZ LYS A 10 13.155 -5.832 -14.807 1.00 43.15 N ATOM 0 H LYS A 10 8.366 -1.516 -13.488 1.00 41.31 H new ATOM 0 HA LYS A 10 10.179 -0.631 -14.418 1.00 71.43 H new ATOM 0 HB2 LYS A 10 9.624 -2.285 -16.906 1.00 23.22 H new ATOM 0 HB3 LYS A 10 11.167 -1.641 -16.378 1.00 23.22 H new ATOM 0 HG2 LYS A 10 10.666 -3.136 -14.220 1.00 72.22 H new ATOM 0 HG3 LYS A 10 9.642 -4.010 -15.342 1.00 72.22 H new ATOM 0 HD2 LYS A 10 11.692 -4.050 -16.926 1.00 41.44 H new ATOM 0 HD3 LYS A 10 12.631 -3.530 -15.542 1.00 41.44 H new ATOM 0 HE2 LYS A 10 11.056 -5.667 -14.579 1.00 60.31 H new ATOM 0 HE3 LYS A 10 11.573 -6.178 -16.173 1.00 60.31 H new ATOM 0 HZ1 LYS A 10 13.168 -6.821 -14.486 1.00 43.15 H new ATOM 0 HZ2 LYS A 10 13.871 -5.700 -15.550 1.00 43.15 H new ATOM 0 HZ3 LYS A 10 13.369 -5.205 -14.005 1.00 43.15 H new ATOM 157 N THR A 11 8.171 0.988 -15.533 1.00 62.23 N ATOM 158 CA THR A 11 7.671 2.140 -16.273 1.00 60.40 C ATOM 159 C THR A 11 8.425 3.408 -15.891 1.00 13.24 C ATOM 160 O THR A 11 8.302 4.439 -16.553 1.00 1.11 O ATOM 161 CB THR A 11 6.166 2.356 -16.026 1.00 21.24 C ATOM 162 OG1 THR A 11 5.972 3.418 -15.085 1.00 71.01 O ATOM 163 CG2 THR A 11 5.515 1.084 -15.503 1.00 64.23 C ATOM 0 H THR A 11 7.784 0.889 -14.595 1.00 62.23 H new ATOM 0 HA THR A 11 7.831 1.931 -17.331 1.00 60.40 H new ATOM 0 HB THR A 11 5.699 2.621 -16.975 1.00 21.24 H new ATOM 0 HG1 THR A 11 5.013 3.551 -14.934 1.00 71.01 H new ATOM 0 HG21 THR A 11 4.453 1.261 -15.336 1.00 64.23 H new ATOM 0 HG22 THR A 11 5.639 0.285 -16.234 1.00 64.23 H new ATOM 0 HG23 THR A 11 5.986 0.794 -14.564 1.00 64.23 H new ATOM 171 N CYS A 12 9.206 3.326 -14.818 1.00 55.55 N ATOM 172 CA CYS A 12 9.980 4.468 -14.347 1.00 42.12 C ATOM 173 C CYS A 12 10.831 4.087 -13.139 1.00 35.12 C ATOM 174 O CYS A 12 10.740 2.969 -12.631 1.00 45.11 O ATOM 175 CB CYS A 12 9.050 5.628 -13.985 1.00 22.41 C ATOM 176 SG CYS A 12 8.568 5.673 -12.229 1.00 11.12 S ATOM 0 H CYS A 12 9.319 2.480 -14.259 1.00 55.55 H new ATOM 0 HA CYS A 12 10.644 4.782 -15.152 1.00 42.12 H new ATOM 0 HB2 CYS A 12 9.541 6.567 -14.240 1.00 22.41 H new ATOM 0 HB3 CYS A 12 8.150 5.563 -14.596 1.00 22.41 H new ATOM 181 N SER A 13 11.656 5.024 -12.683 1.00 55.23 N ATOM 182 CA SER A 13 12.525 4.786 -11.537 1.00 13.10 C ATOM 183 C SER A 13 11.706 4.443 -10.296 1.00 52.13 C ATOM 184 O SER A 13 10.580 4.914 -10.131 1.00 41.21 O ATOM 185 CB SER A 13 13.393 6.016 -11.265 1.00 24.33 C ATOM 186 OG SER A 13 14.757 5.748 -11.543 1.00 10.54 O ATOM 0 H SER A 13 11.741 5.955 -13.090 1.00 55.23 H new ATOM 0 HA SER A 13 13.170 3.939 -11.771 1.00 13.10 H new ATOM 0 HB2 SER A 13 13.050 6.850 -11.878 1.00 24.33 H new ATOM 0 HB3 SER A 13 13.283 6.320 -10.224 1.00 24.33 H new ATOM 0 HG SER A 13 15.291 6.550 -11.363 1.00 10.54 H new ATOM 192 N CYS A 14 12.279 3.619 -9.426 1.00 22.11 N ATOM 193 CA CYS A 14 11.605 3.211 -8.200 1.00 34.33 C ATOM 194 C CYS A 14 11.849 4.221 -7.082 1.00 72.13 C ATOM 195 O CYS A 14 10.933 4.925 -6.657 1.00 32.44 O ATOM 196 CB CYS A 14 12.087 1.826 -7.764 1.00 71.43 C ATOM 197 SG CYS A 14 12.719 0.796 -9.128 1.00 20.14 S ATOM 0 H CYS A 14 13.210 3.220 -9.548 1.00 22.11 H new ATOM 0 HA CYS A 14 10.535 3.169 -8.401 1.00 34.33 H new ATOM 0 HB2 CYS A 14 12.873 1.945 -7.018 1.00 71.43 H new ATOM 0 HB3 CYS A 14 11.263 1.302 -7.279 1.00 71.43 H new ATOM 202 N ARG A 15 13.090 4.286 -6.612 1.00 43.44 N ATOM 203 CA ARG A 15 13.455 5.209 -5.544 1.00 42.23 C ATOM 204 C ARG A 15 12.783 6.565 -5.744 1.00 22.43 C ATOM 205 O ARG A 15 12.625 7.337 -4.797 1.00 22.41 O ATOM 206 CB ARG A 15 14.974 5.384 -5.489 1.00 51.12 C ATOM 207 CG ARG A 15 15.412 6.761 -5.019 1.00 13.55 C ATOM 208 CD ARG A 15 16.867 6.763 -4.576 1.00 35.51 C ATOM 209 NE ARG A 15 17.564 7.977 -4.991 1.00 30.32 N ATOM 210 CZ ARG A 15 17.983 8.196 -6.232 1.00 73.23 C ATOM 211 NH1 ARG A 15 17.775 7.288 -7.176 1.00 21.55 N ATOM 212 NH2 ARG A 15 18.610 9.326 -6.532 1.00 61.14 N ATOM 0 H ARG A 15 13.860 3.711 -6.954 1.00 43.44 H new ATOM 0 HA ARG A 15 13.110 4.787 -4.600 1.00 42.23 H new ATOM 0 HB2 ARG A 15 15.394 4.631 -4.822 1.00 51.12 H new ATOM 0 HB3 ARG A 15 15.389 5.199 -6.480 1.00 51.12 H new ATOM 0 HG2 ARG A 15 15.275 7.482 -5.825 1.00 13.55 H new ATOM 0 HG3 ARG A 15 14.779 7.083 -4.192 1.00 13.55 H new ATOM 0 HD2 ARG A 15 16.916 6.670 -3.491 1.00 35.51 H new ATOM 0 HD3 ARG A 15 17.374 5.893 -4.993 1.00 35.51 H new ATOM 0 HE ARG A 15 17.739 8.696 -4.289 1.00 30.32 H new ATOM 0 HH11 ARG A 15 17.292 6.419 -6.950 1.00 21.55 H new ATOM 0 HH12 ARG A 15 18.098 7.459 -8.128 1.00 21.55 H new ATOM 0 HH21 ARG A 15 18.771 10.028 -5.809 1.00 61.14 H new ATOM 0 HH22 ARG A 15 18.931 9.493 -7.485 1.00 61.14 H new ATOM 226 N LEU A 16 12.390 6.848 -6.981 1.00 20.25 N ATOM 227 CA LEU A 16 11.735 8.110 -7.305 1.00 42.40 C ATOM 228 C LEU A 16 10.522 8.340 -6.410 1.00 11.43 C ATOM 229 O LEU A 16 10.263 9.463 -5.975 1.00 34.45 O ATOM 230 CB LEU A 16 11.309 8.124 -8.774 1.00 61.21 C ATOM 231 CG LEU A 16 9.806 8.035 -9.038 1.00 14.13 C ATOM 232 CD1 LEU A 16 9.496 8.381 -10.486 1.00 62.20 C ATOM 233 CD2 LEU A 16 9.285 6.647 -8.696 1.00 62.50 C ATOM 0 H LEU A 16 12.514 6.221 -7.776 1.00 20.25 H new ATOM 0 HA LEU A 16 12.449 8.916 -7.132 1.00 42.40 H new ATOM 0 HB2 LEU A 16 11.684 9.039 -9.232 1.00 61.21 H new ATOM 0 HB3 LEU A 16 11.797 7.291 -9.281 1.00 61.21 H new ATOM 0 HG LEU A 16 9.301 8.758 -8.398 1.00 14.13 H new ATOM 0 HD11 LEU A 16 8.421 8.312 -10.655 1.00 62.20 H new ATOM 0 HD12 LEU A 16 9.832 9.396 -10.698 1.00 62.20 H new ATOM 0 HD13 LEU A 16 10.012 7.683 -11.145 1.00 62.20 H new ATOM 0 HD21 LEU A 16 8.213 6.603 -8.890 1.00 62.50 H new ATOM 0 HD22 LEU A 16 9.796 5.905 -9.310 1.00 62.50 H new ATOM 0 HD23 LEU A 16 9.472 6.438 -7.643 1.00 62.50 H new ATOM 245 N TYR A 17 9.783 7.271 -6.137 1.00 24.41 N ATOM 246 CA TYR A 17 8.597 7.356 -5.293 1.00 62.43 C ATOM 247 C TYR A 17 8.978 7.647 -3.845 1.00 64.30 C ATOM 248 O TYR A 17 8.281 8.379 -3.144 1.00 41.21 O ATOM 249 CB TYR A 17 7.797 6.054 -5.370 1.00 53.51 C ATOM 250 CG TYR A 17 8.072 5.106 -4.226 1.00 24.54 C ATOM 251 CD1 TYR A 17 9.339 4.568 -4.033 1.00 61.45 C ATOM 252 CD2 TYR A 17 7.067 4.746 -3.337 1.00 55.13 C ATOM 253 CE1 TYR A 17 9.596 3.700 -2.990 1.00 33.43 C ATOM 254 CE2 TYR A 17 7.314 3.880 -2.290 1.00 3.21 C ATOM 255 CZ TYR A 17 8.580 3.359 -2.120 1.00 42.44 C ATOM 256 OH TYR A 17 8.831 2.495 -1.079 1.00 52.32 O ATOM 0 H TYR A 17 9.984 6.335 -6.488 1.00 24.41 H new ATOM 0 HA TYR A 17 7.980 8.177 -5.659 1.00 62.43 H new ATOM 0 HB2 TYR A 17 6.733 6.291 -5.386 1.00 53.51 H new ATOM 0 HB3 TYR A 17 8.026 5.552 -6.310 1.00 53.51 H new ATOM 0 HD1 TYR A 17 10.137 4.834 -4.711 1.00 61.45 H new ATOM 0 HD2 TYR A 17 6.074 5.151 -3.467 1.00 55.13 H new ATOM 0 HE1 TYR A 17 10.586 3.290 -2.856 1.00 33.43 H new ATOM 0 HE2 TYR A 17 6.520 3.612 -1.608 1.00 3.21 H new ATOM 0 HH TYR A 17 8.013 2.004 -0.857 1.00 52.32 H new ATOM 266 N GLU A 18 10.091 7.067 -3.405 1.00 11.21 N ATOM 267 CA GLU A 18 10.565 7.264 -2.040 1.00 64.12 C ATOM 268 C GLU A 18 10.828 8.741 -1.763 1.00 42.42 C ATOM 269 O GLU A 18 10.639 9.218 -0.643 1.00 45.12 O ATOM 270 CB GLU A 18 11.841 6.454 -1.798 1.00 74.31 C ATOM 271 CG GLU A 18 11.707 5.425 -0.688 1.00 75.21 C ATOM 272 CD GLU A 18 11.563 6.060 0.682 1.00 63.45 C ATOM 273 OE1 GLU A 18 12.252 7.068 0.942 1.00 2.22 O ATOM 274 OE2 GLU A 18 10.763 5.548 1.492 1.00 2.23 O ATOM 0 H GLU A 18 10.680 6.458 -3.973 1.00 11.21 H new ATOM 0 HA GLU A 18 9.788 6.917 -1.359 1.00 64.12 H new ATOM 0 HB2 GLU A 18 12.119 5.946 -2.721 1.00 74.31 H new ATOM 0 HB3 GLU A 18 12.654 7.137 -1.552 1.00 74.31 H new ATOM 0 HG2 GLU A 18 10.840 4.794 -0.885 1.00 75.21 H new ATOM 0 HG3 GLU A 18 12.582 4.775 -0.693 1.00 75.21 H new ATOM 281 N LEU A 19 11.265 9.461 -2.791 1.00 24.03 N ATOM 282 CA LEU A 19 11.555 10.885 -2.659 1.00 63.35 C ATOM 283 C LEU A 19 10.327 11.648 -2.176 1.00 55.31 C ATOM 284 O LEU A 19 10.402 12.430 -1.227 1.00 53.12 O ATOM 285 CB LEU A 19 12.030 11.454 -3.998 1.00 11.15 C ATOM 286 CG LEU A 19 13.510 11.254 -4.325 1.00 60.31 C ATOM 287 CD1 LEU A 19 13.718 9.949 -5.078 1.00 61.13 C ATOM 288 CD2 LEU A 19 14.041 12.429 -5.133 1.00 62.42 C ATOM 0 H LEU A 19 11.426 9.082 -3.724 1.00 24.03 H new ATOM 0 HA LEU A 19 12.347 11.003 -1.919 1.00 63.35 H new ATOM 0 HB2 LEU A 19 11.438 11.000 -4.793 1.00 11.15 H new ATOM 0 HB3 LEU A 19 11.817 12.523 -4.012 1.00 11.15 H new ATOM 0 HG LEU A 19 14.066 11.202 -3.389 1.00 60.31 H new ATOM 0 HD11 LEU A 19 14.777 9.823 -5.302 1.00 61.13 H new ATOM 0 HD12 LEU A 19 13.376 9.116 -4.464 1.00 61.13 H new ATOM 0 HD13 LEU A 19 13.150 9.971 -6.008 1.00 61.13 H new ATOM 0 HD21 LEU A 19 15.096 12.270 -5.357 1.00 62.42 H new ATOM 0 HD22 LEU A 19 13.481 12.513 -6.064 1.00 62.42 H new ATOM 0 HD23 LEU A 19 13.927 13.348 -4.557 1.00 62.42 H new ATOM 300 N LEU A 20 9.196 11.415 -2.833 1.00 14.32 N ATOM 301 CA LEU A 20 7.949 12.080 -2.469 1.00 32.52 C ATOM 302 C LEU A 20 7.315 11.417 -1.250 1.00 14.11 C ATOM 303 O LEU A 20 6.872 12.095 -0.322 1.00 75.21 O ATOM 304 CB LEU A 20 6.971 12.052 -3.645 1.00 20.11 C ATOM 305 CG LEU A 20 7.586 12.234 -5.033 1.00 73.22 C ATOM 306 CD1 LEU A 20 7.042 11.192 -5.998 1.00 62.23 C ATOM 307 CD2 LEU A 20 7.318 13.638 -5.555 1.00 70.01 C ATOM 0 H LEU A 20 9.116 10.771 -3.620 1.00 14.32 H new ATOM 0 HA LEU A 20 8.178 13.116 -2.219 1.00 32.52 H new ATOM 0 HB2 LEU A 20 6.439 11.101 -3.627 1.00 20.11 H new ATOM 0 HB3 LEU A 20 6.228 12.835 -3.493 1.00 20.11 H new ATOM 0 HG LEU A 20 8.664 12.097 -4.953 1.00 73.22 H new ATOM 0 HD11 LEU A 20 7.491 11.337 -6.981 1.00 62.23 H new ATOM 0 HD12 LEU A 20 7.285 10.195 -5.632 1.00 62.23 H new ATOM 0 HD13 LEU A 20 5.960 11.297 -6.074 1.00 62.23 H new ATOM 0 HD21 LEU A 20 7.763 13.750 -6.544 1.00 70.01 H new ATOM 0 HD22 LEU A 20 6.243 13.803 -5.620 1.00 70.01 H new ATOM 0 HD23 LEU A 20 7.756 14.369 -4.875 1.00 70.01 H new ATOM 319 N HIS A 21 7.276 10.088 -1.258 1.00 3.42 N ATOM 320 CA HIS A 21 6.699 9.334 -0.151 1.00 70.31 C ATOM 321 C HIS A 21 7.498 9.551 1.130 1.00 24.11 C ATOM 322 O HIS A 21 7.088 9.125 2.209 1.00 2.31 O ATOM 323 CB HIS A 21 6.653 7.844 -0.491 1.00 63.32 C ATOM 324 CG HIS A 21 5.287 7.356 -0.865 1.00 44.34 C ATOM 325 ND1 HIS A 21 4.414 6.795 0.042 1.00 60.32 N ATOM 326 CD2 HIS A 21 4.645 7.351 -2.057 1.00 22.41 C ATOM 327 CE1 HIS A 21 3.294 6.463 -0.576 1.00 23.13 C ATOM 328 NE2 HIS A 21 3.409 6.790 -1.850 1.00 54.22 N ATOM 0 H HIS A 21 7.637 9.512 -2.018 1.00 3.42 H new ATOM 0 HA HIS A 21 5.683 9.694 0.011 1.00 70.31 H new ATOM 0 HB2 HIS A 21 7.338 7.647 -1.315 1.00 63.32 H new ATOM 0 HB3 HIS A 21 7.012 7.273 0.366 1.00 63.32 H new ATOM 0 HD2 HIS A 21 5.033 7.719 -2.995 1.00 22.41 H new ATOM 0 HE1 HIS A 21 2.432 6.003 -0.117 1.00 23.13 H new ATOM 0 HE2 HIS A 21 2.695 6.649 -2.565 1.00 54.22 H new ATOM 336 N GLY A 22 8.643 10.216 1.003 1.00 72.23 N ATOM 337 CA GLY A 22 9.482 10.477 2.158 1.00 73.23 C ATOM 338 C GLY A 22 9.558 11.952 2.497 1.00 2.13 C ATOM 339 O GLY A 22 9.672 12.322 3.665 1.00 25.24 O ATOM 0 H GLY A 22 9.004 10.578 0.121 1.00 72.23 H new ATOM 0 HA2 GLY A 22 9.094 9.929 3.017 1.00 73.23 H new ATOM 0 HA3 GLY A 22 10.486 10.099 1.967 1.00 73.23 H new ATOM 343 N ALA A 23 9.497 12.797 1.474 1.00 54.25 N ATOM 344 CA ALA A 23 9.559 14.240 1.669 1.00 3.34 C ATOM 345 C ALA A 23 8.162 14.839 1.788 1.00 40.41 C ATOM 346 O ALA A 23 8.004 16.055 1.886 1.00 13.45 O ATOM 347 CB ALA A 23 10.321 14.895 0.527 1.00 43.31 C ATOM 0 H ALA A 23 9.405 12.507 0.500 1.00 54.25 H new ATOM 0 HA ALA A 23 10.089 14.433 2.602 1.00 3.34 H new ATOM 0 HB1 ALA A 23 10.359 15.973 0.686 1.00 43.31 H new ATOM 0 HB2 ALA A 23 11.335 14.497 0.491 1.00 43.31 H new ATOM 0 HB3 ALA A 23 9.815 14.685 -0.415 1.00 43.31 H new ATOM 353 N GLY A 24 7.150 13.977 1.777 1.00 61.21 N ATOM 354 CA GLY A 24 5.779 14.440 1.883 1.00 0.31 C ATOM 355 C GLY A 24 4.885 13.858 0.807 1.00 60.54 C ATOM 356 O GLY A 24 4.696 14.463 -0.247 1.00 62.15 O ATOM 0 H GLY A 24 7.255 12.966 1.697 1.00 61.21 H new ATOM 0 HA2 GLY A 24 5.384 14.173 2.863 1.00 0.31 H new ATOM 0 HA3 GLY A 24 5.760 15.528 1.817 1.00 0.31 H new ATOM 360 N ASN A 25 4.334 12.677 1.072 1.00 45.22 N ATOM 361 CA ASN A 25 3.457 12.011 0.116 1.00 1.11 C ATOM 362 C ASN A 25 2.217 12.855 -0.164 1.00 45.13 C ATOM 363 O ASN A 25 1.701 12.866 -1.282 1.00 14.40 O ATOM 364 CB ASN A 25 3.043 10.636 0.645 1.00 51.33 C ATOM 365 CG ASN A 25 2.125 10.732 1.848 1.00 5.14 C ATOM 366 OD1 ASN A 25 2.487 11.310 2.874 1.00 72.22 O ATOM 367 ND2 ASN A 25 0.931 10.164 1.729 1.00 42.04 N ATOM 0 H ASN A 25 4.480 12.162 1.940 1.00 45.22 H new ATOM 0 HA ASN A 25 4.007 11.884 -0.817 1.00 1.11 H new ATOM 0 HB2 ASN A 25 2.542 10.081 -0.148 1.00 51.33 H new ATOM 0 HB3 ASN A 25 3.935 10.070 0.916 1.00 51.33 H new ATOM 0 HD21 ASN A 25 0.271 10.196 2.506 1.00 42.04 H new ATOM 0 HD22 ASN A 25 0.673 9.696 0.860 1.00 42.04 H new ATOM 374 N HIS A 26 1.746 13.562 0.858 1.00 35.41 N ATOM 375 CA HIS A 26 0.567 14.410 0.722 1.00 50.12 C ATOM 376 C HIS A 26 0.817 15.530 -0.284 1.00 3.14 C ATOM 377 O HIS A 26 -0.109 16.010 -0.936 1.00 72.11 O ATOM 378 CB HIS A 26 0.180 15.003 2.077 1.00 74.40 C ATOM 379 CG HIS A 26 -1.287 15.271 2.216 1.00 33.22 C ATOM 380 ND1 HIS A 26 -2.335 14.422 2.338 1.00 71.05 N flip ATOM 381 CD2 HIS A 26 -1.821 16.542 2.240 1.00 42.21 C flip ATOM 382 CE1 HIS A 26 -3.471 15.188 2.433 1.00 32.24 C flip ATOM 383 NE2 HIS A 26 -3.133 16.464 2.371 1.00 45.20 N flip ATOM 0 H HIS A 26 2.162 13.565 1.789 1.00 35.41 H new ATOM 0 HA HIS A 26 -0.254 13.793 0.356 1.00 50.12 H new ATOM 0 HB2 HIS A 26 0.493 14.319 2.866 1.00 74.40 H new ATOM 0 HB3 HIS A 26 0.727 15.934 2.227 1.00 74.40 H new ATOM 0 HD1 HIS A 26 -2.289 13.403 2.356 1.00 71.05 H new ATOM 0 HD2 HIS A 26 -1.255 17.458 2.164 1.00 42.21 H new ATOM 0 HE1 HIS A 26 -4.477 14.809 2.541 1.00 32.24 H new ATOM 391 N ALA A 27 2.075 15.942 -0.402 1.00 43.11 N ATOM 392 CA ALA A 27 2.447 17.004 -1.328 1.00 41.44 C ATOM 393 C ALA A 27 2.030 16.660 -2.754 1.00 51.42 C ATOM 394 O ALA A 27 1.606 17.531 -3.514 1.00 33.42 O ATOM 395 CB ALA A 27 3.945 17.262 -1.262 1.00 63.33 C ATOM 0 H ALA A 27 2.854 15.556 0.132 1.00 43.11 H new ATOM 0 HA ALA A 27 1.920 17.911 -1.032 1.00 41.44 H new ATOM 0 HB1 ALA A 27 4.208 18.058 -1.959 1.00 63.33 H new ATOM 0 HB2 ALA A 27 4.218 17.561 -0.250 1.00 63.33 H new ATOM 0 HB3 ALA A 27 4.483 16.353 -1.530 1.00 63.33 H new ATOM 401 N ALA A 28 2.154 15.386 -3.111 1.00 41.31 N ATOM 402 CA ALA A 28 1.789 14.928 -4.445 1.00 74.45 C ATOM 403 C ALA A 28 0.298 14.618 -4.530 1.00 52.24 C ATOM 404 O ALA A 28 -0.317 14.763 -5.586 1.00 61.42 O ATOM 405 CB ALA A 28 2.606 13.702 -4.825 1.00 25.13 C ATOM 0 H ALA A 28 2.505 14.653 -2.495 1.00 41.31 H new ATOM 0 HA ALA A 28 2.008 15.730 -5.150 1.00 74.45 H new ATOM 0 HB1 ALA A 28 2.322 13.371 -5.824 1.00 25.13 H new ATOM 0 HB2 ALA A 28 3.667 13.954 -4.813 1.00 25.13 H new ATOM 0 HB3 ALA A 28 2.415 12.902 -4.110 1.00 25.13 H new ATOM 411 N GLY A 29 -0.278 14.191 -3.411 1.00 31.23 N ATOM 412 CA GLY A 29 -1.692 13.867 -3.381 1.00 34.21 C ATOM 413 C GLY A 29 -2.571 15.099 -3.469 1.00 34.43 C ATOM 414 O GLY A 29 -3.658 15.054 -4.046 1.00 61.15 O ATOM 0 H GLY A 29 0.210 14.064 -2.524 1.00 31.23 H new ATOM 0 HA2 GLY A 29 -1.926 13.198 -4.209 1.00 34.21 H new ATOM 0 HA3 GLY A 29 -1.919 13.328 -2.461 1.00 34.21 H new ATOM 418 N ILE A 30 -2.102 16.200 -2.893 1.00 52.52 N ATOM 419 CA ILE A 30 -2.854 17.449 -2.909 1.00 2.31 C ATOM 420 C ILE A 30 -2.577 18.241 -4.182 1.00 52.42 C ATOM 421 O ILE A 30 -3.496 18.769 -4.810 1.00 51.40 O ATOM 422 CB ILE A 30 -2.515 18.326 -1.689 1.00 22.33 C ATOM 423 CG1 ILE A 30 -3.063 17.691 -0.409 1.00 61.51 C ATOM 424 CG2 ILE A 30 -3.075 19.728 -1.872 1.00 43.31 C ATOM 425 CD1 ILE A 30 -4.524 17.995 -0.161 1.00 4.41 C ATOM 0 H ILE A 30 -1.205 16.253 -2.410 1.00 52.52 H new ATOM 0 HA ILE A 30 -3.910 17.182 -2.872 1.00 2.31 H new ATOM 0 HB ILE A 30 -1.431 18.397 -1.602 1.00 22.33 H new ATOM 0 HG12 ILE A 30 -2.929 16.611 -0.463 1.00 61.51 H new ATOM 0 HG13 ILE A 30 -2.478 18.043 0.441 1.00 61.51 H new ATOM 0 HG21 ILE A 30 -2.827 20.335 -1.002 1.00 43.31 H new ATOM 0 HG22 ILE A 30 -2.642 20.179 -2.765 1.00 43.31 H new ATOM 0 HG23 ILE A 30 -4.158 19.676 -1.981 1.00 43.31 H new ATOM 0 HD11 ILE A 30 -4.844 17.513 0.763 1.00 4.41 H new ATOM 0 HD12 ILE A 30 -4.662 19.073 -0.075 1.00 4.41 H new ATOM 0 HD13 ILE A 30 -5.120 17.619 -0.992 1.00 4.41 H new ATOM 437 N LEU A 31 -1.306 18.319 -4.560 1.00 1.15 N ATOM 438 CA LEU A 31 -0.907 19.045 -5.760 1.00 52.42 C ATOM 439 C LEU A 31 -1.554 18.441 -7.002 1.00 53.12 C ATOM 440 O LEU A 31 -1.839 19.144 -7.972 1.00 51.24 O ATOM 441 CB LEU A 31 0.615 19.032 -5.906 1.00 64.54 C ATOM 442 CG LEU A 31 1.216 17.786 -6.559 1.00 73.21 C ATOM 443 CD1 LEU A 31 0.941 17.782 -8.055 1.00 33.21 C ATOM 444 CD2 LEU A 31 2.712 17.711 -6.290 1.00 35.22 C ATOM 0 H LEU A 31 -0.534 17.888 -4.052 1.00 1.15 H new ATOM 0 HA LEU A 31 -1.247 20.076 -5.661 1.00 52.42 H new ATOM 0 HB2 LEU A 31 0.911 19.903 -6.491 1.00 64.54 H new ATOM 0 HB3 LEU A 31 1.056 19.148 -4.916 1.00 64.54 H new ATOM 0 HG LEU A 31 0.744 16.907 -6.121 1.00 73.21 H new ATOM 0 HD11 LEU A 31 1.376 16.888 -8.503 1.00 33.21 H new ATOM 0 HD12 LEU A 31 -0.135 17.787 -8.227 1.00 33.21 H new ATOM 0 HD13 LEU A 31 1.385 18.668 -8.509 1.00 33.21 H new ATOM 0 HD21 LEU A 31 3.122 16.818 -6.762 1.00 35.22 H new ATOM 0 HD22 LEU A 31 3.200 18.595 -6.700 1.00 35.22 H new ATOM 0 HD23 LEU A 31 2.887 17.666 -5.215 1.00 35.22 H new ATOM 456 N THR A 32 -1.786 17.133 -6.965 1.00 73.53 N ATOM 457 CA THR A 32 -2.401 16.433 -8.087 1.00 1.34 C ATOM 458 C THR A 32 -3.921 16.526 -8.026 1.00 32.44 C ATOM 459 O THR A 32 -4.580 16.774 -9.037 1.00 25.33 O ATOM 460 CB THR A 32 -1.989 14.949 -8.117 1.00 42.43 C ATOM 461 OG1 THR A 32 -2.502 14.323 -9.298 1.00 34.41 O ATOM 462 CG2 THR A 32 -2.502 14.220 -6.885 1.00 73.43 C ATOM 0 H THR A 32 -1.557 16.536 -6.170 1.00 73.53 H new ATOM 0 HA THR A 32 -2.046 16.919 -8.996 1.00 1.34 H new ATOM 0 HB THR A 32 -0.900 14.896 -8.122 1.00 42.43 H new ATOM 0 HG1 THR A 32 -2.235 13.380 -9.311 1.00 34.41 H new ATOM 0 HG21 THR A 32 -2.199 13.174 -6.929 1.00 73.43 H new ATOM 0 HG22 THR A 32 -2.086 14.681 -5.990 1.00 73.43 H new ATOM 0 HG23 THR A 32 -3.590 14.281 -6.853 1.00 73.43 H new ATOM 470 N LEU A 33 -4.474 16.325 -6.834 1.00 41.34 N ATOM 471 CA LEU A 33 -5.919 16.387 -6.641 1.00 64.12 C ATOM 472 C LEU A 33 -6.265 17.126 -5.352 1.00 64.43 C ATOM 473 O LEU A 33 -5.938 16.675 -4.256 1.00 21.23 O ATOM 474 CB LEU A 33 -6.509 14.976 -6.608 1.00 51.22 C ATOM 475 CG LEU A 33 -6.617 14.262 -7.956 1.00 12.10 C ATOM 476 CD1 LEU A 33 -6.885 12.779 -7.754 1.00 73.22 C ATOM 477 CD2 LEU A 33 -7.710 14.892 -8.807 1.00 43.54 C ATOM 0 H LEU A 33 -3.944 16.118 -5.988 1.00 41.34 H new ATOM 0 HA LEU A 33 -6.350 16.935 -7.479 1.00 64.12 H new ATOM 0 HB2 LEU A 33 -5.899 14.364 -5.943 1.00 51.22 H new ATOM 0 HB3 LEU A 33 -7.504 15.030 -6.167 1.00 51.22 H new ATOM 0 HG LEU A 33 -5.668 14.371 -8.480 1.00 12.10 H new ATOM 0 HD11 LEU A 33 -6.959 12.287 -8.724 1.00 73.22 H new ATOM 0 HD12 LEU A 33 -6.068 12.336 -7.184 1.00 73.22 H new ATOM 0 HD13 LEU A 33 -7.820 12.649 -7.209 1.00 73.22 H new ATOM 0 HD21 LEU A 33 -7.773 14.371 -9.763 1.00 43.54 H new ATOM 0 HD22 LEU A 33 -8.665 14.814 -8.288 1.00 43.54 H new ATOM 0 HD23 LEU A 33 -7.476 15.942 -8.981 1.00 43.54 H new HETATM 489 N NH2 A 34 -6.932 18.266 -5.491 1.00 64.50 N TER 492 NH2 A 34