USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 188 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 Set 1.1: A 6 CYS SG : rot -135:sc= 0.344 USER MOD Set 1.2: A 9 CYS SG : rot 153:sc= 0.703 USER MOD Set 1.3: A 22 HIS : no HE2:sc= 0.029 K(o=1.1,f=-0.17) USER MOD Single : A 5 CYS SG : rot 47:sc= -2.42! USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= -0.0349 (180deg=-0.258) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.213 USER MOD Single : A 20 GLN : amide:sc= -0.704 K(o=-0.7,f=0) USER MOD Single : A 24 MET CE :methyl -161:sc= -0.104 (180deg=-0.568) USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 3 8.903 -0.152 4.302 1.00 1.03 N ATOM 26 CA ASP A 3 8.260 -1.000 3.313 1.00 0.69 C ATOM 27 C ASP A 3 6.759 -1.020 3.554 1.00 0.55 C ATOM 28 O ASP A 3 6.264 -1.760 4.403 1.00 0.78 O ATOM 29 CB ASP A 3 8.817 -2.426 3.351 1.00 1.09 C ATOM 30 CG ASP A 3 10.286 -2.497 2.981 1.00 1.57 C ATOM 31 OD1 ASP A 3 10.658 -1.993 1.901 1.00 2.14 O ATOM 32 OD2 ASP A 3 11.077 -3.066 3.765 1.00 2.06 O ATOM 0 HA ASP A 3 8.467 -0.588 2.325 1.00 0.69 H new ATOM 0 HB2 ASP A 3 8.679 -2.838 4.351 1.00 1.09 H new ATOM 0 HB3 ASP A 3 8.245 -3.052 2.667 1.00 1.09 H new ATOM 37 N PHE A 4 6.043 -0.189 2.817 1.00 0.35 N ATOM 38 CA PHE A 4 4.607 -0.063 2.990 1.00 0.29 C ATOM 39 C PHE A 4 3.891 -1.075 2.109 1.00 0.35 C ATOM 40 O PHE A 4 3.738 -0.871 0.907 1.00 0.74 O ATOM 41 CB PHE A 4 4.155 1.361 2.652 1.00 0.38 C ATOM 42 CG PHE A 4 4.823 2.421 3.486 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.330 2.755 4.737 1.00 0.56 C ATOM 44 CD2 PHE A 4 5.942 3.084 3.012 1.00 0.44 C ATOM 45 CE1 PHE A 4 4.943 3.731 5.498 1.00 0.63 C ATOM 46 CE2 PHE A 4 6.558 4.062 3.768 1.00 0.49 C ATOM 47 CZ PHE A 4 6.058 4.386 5.013 1.00 0.54 C ATOM 0 H PHE A 4 6.435 0.410 2.091 1.00 0.35 H new ATOM 0 HA PHE A 4 4.354 -0.264 4.031 1.00 0.29 H new ATOM 0 HB2 PHE A 4 4.359 1.557 1.599 1.00 0.38 H new ATOM 0 HB3 PHE A 4 3.076 1.432 2.786 1.00 0.38 H new ATOM 0 HD1 PHE A 4 3.458 2.247 5.121 1.00 0.56 H new ATOM 0 HD2 PHE A 4 6.338 2.833 2.039 1.00 0.44 H new ATOM 0 HE1 PHE A 4 4.550 3.982 6.472 1.00 0.63 H new ATOM 0 HE2 PHE A 4 7.430 4.572 3.386 1.00 0.49 H new ATOM 0 HZ PHE A 4 6.538 5.150 5.607 1.00 0.54 H new ATOM 57 N CYS A 5 3.476 -2.175 2.708 1.00 0.27 N ATOM 58 CA CYS A 5 2.871 -3.264 1.960 1.00 0.27 C ATOM 59 C CYS A 5 1.352 -3.149 1.954 1.00 0.23 C ATOM 60 O CYS A 5 0.751 -2.674 2.919 1.00 0.29 O ATOM 61 CB CYS A 5 3.286 -4.600 2.576 1.00 0.35 C ATOM 62 SG CYS A 5 5.067 -4.769 2.830 1.00 1.48 S ATOM 0 H CYS A 5 3.546 -2.340 3.712 1.00 0.27 H new ATOM 0 HA CYS A 5 3.220 -3.209 0.929 1.00 0.27 H new ATOM 0 HB2 CYS A 5 2.780 -4.720 3.534 1.00 0.35 H new ATOM 0 HB3 CYS A 5 2.943 -5.408 1.930 1.00 0.35 H new ATOM 0 HG CYS A 5 5.529 -3.693 3.396 1.00 1.48 H new ATOM 68 N CYS A 6 0.739 -3.575 0.856 1.00 0.22 N ATOM 69 CA CYS A 6 -0.712 -3.668 0.783 1.00 0.22 C ATOM 70 C CYS A 6 -1.149 -4.946 1.483 1.00 0.21 C ATOM 71 O CYS A 6 -0.765 -6.033 1.067 1.00 0.22 O ATOM 72 CB CYS A 6 -1.188 -3.676 -0.676 1.00 0.23 C ATOM 73 SG CYS A 6 -2.990 -3.683 -0.869 1.00 0.26 S ATOM 0 H CYS A 6 1.224 -3.861 0.006 1.00 0.22 H new ATOM 0 HA CYS A 6 -1.155 -2.800 1.272 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.783 -2.801 -1.183 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.777 -4.553 -1.176 1.00 0.23 H new ATOM 0 HG CYS A 6 -3.325 -4.548 -1.780 1.00 0.26 H new ATOM 78 N PRO A 7 -1.943 -4.839 2.558 1.00 0.28 N ATOM 79 CA PRO A 7 -2.339 -5.997 3.372 1.00 0.33 C ATOM 80 C PRO A 7 -3.113 -7.044 2.574 1.00 0.33 C ATOM 81 O PRO A 7 -3.168 -8.211 2.954 1.00 0.56 O ATOM 82 CB PRO A 7 -3.225 -5.388 4.467 1.00 0.46 C ATOM 83 CG PRO A 7 -2.863 -3.944 4.493 1.00 0.54 C ATOM 84 CD PRO A 7 -2.518 -3.588 3.077 1.00 0.39 C ATOM 0 HA PRO A 7 -1.470 -6.529 3.759 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -4.283 -5.526 4.242 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -3.040 -5.859 5.432 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -3.693 -3.339 4.858 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -2.019 -3.764 5.159 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -3.398 -3.282 2.511 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.805 -2.765 3.029 1.00 0.39 H new ATOM 92 N LYS A 8 -3.702 -6.623 1.462 1.00 0.34 N ATOM 93 CA LYS A 8 -4.468 -7.528 0.612 1.00 0.39 C ATOM 94 C LYS A 8 -3.627 -8.016 -0.563 1.00 0.34 C ATOM 95 O LYS A 8 -4.126 -8.697 -1.457 1.00 0.49 O ATOM 96 CB LYS A 8 -5.726 -6.829 0.095 1.00 0.58 C ATOM 97 CG LYS A 8 -6.588 -6.248 1.201 1.00 0.77 C ATOM 98 CD LYS A 8 -7.872 -5.648 0.654 1.00 1.12 C ATOM 99 CE LYS A 8 -8.693 -4.997 1.753 1.00 1.47 C ATOM 100 NZ LYS A 8 -9.011 -5.950 2.849 1.00 1.51 N ATOM 0 H LYS A 8 -3.664 -5.660 1.127 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.757 -8.391 1.211 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.435 -6.030 -0.587 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.318 -7.540 -0.481 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -6.829 -7.028 1.923 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -6.027 -5.482 1.736 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -7.633 -4.908 -0.110 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -8.462 -6.427 0.170 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -8.145 -4.147 2.159 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -9.619 -4.607 1.331 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -9.721 -5.528 3.481 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -9.388 -6.831 2.445 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -8.147 -6.159 3.389 1.00 1.51 H new ATOM 114 N CYS A 9 -2.350 -7.669 -0.550 1.00 0.26 N ATOM 115 CA CYS A 9 -1.440 -8.036 -1.624 1.00 0.33 C ATOM 116 C CYS A 9 -0.101 -8.474 -1.042 1.00 0.38 C ATOM 117 O CYS A 9 0.074 -8.511 0.174 1.00 0.41 O ATOM 118 CB CYS A 9 -1.214 -6.850 -2.575 1.00 0.38 C ATOM 119 SG CYS A 9 -2.710 -6.215 -3.398 1.00 0.40 S ATOM 0 H CYS A 9 -1.917 -7.129 0.199 1.00 0.26 H new ATOM 0 HA CYS A 9 -1.886 -8.858 -2.183 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -0.756 -6.037 -2.012 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -0.498 -7.151 -3.340 1.00 0.38 H new ATOM 0 HG CYS A 9 -2.549 -4.956 -3.679 1.00 0.40 H new ATOM 124 N GLN A 10 0.834 -8.811 -1.916 1.00 0.49 N ATOM 125 CA GLN A 10 2.213 -9.051 -1.515 1.00 0.57 C ATOM 126 C GLN A 10 3.066 -7.898 -2.025 1.00 0.59 C ATOM 127 O GLN A 10 4.296 -7.920 -1.962 1.00 1.12 O ATOM 128 CB GLN A 10 2.718 -10.382 -2.075 1.00 0.69 C ATOM 129 CG GLN A 10 1.861 -11.570 -1.666 1.00 1.25 C ATOM 130 CD GLN A 10 2.399 -12.887 -2.180 1.00 2.06 C ATOM 131 OE1 GLN A 10 3.181 -13.555 -1.506 1.00 2.89 O ATOM 132 NE2 GLN A 10 1.990 -13.272 -3.380 1.00 2.55 N ATOM 0 H GLN A 10 0.662 -8.925 -2.915 1.00 0.49 H new ATOM 0 HA GLN A 10 2.276 -9.109 -0.428 1.00 0.57 H new ATOM 0 HB2 GLN A 10 2.749 -10.322 -3.163 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.741 -10.547 -1.736 1.00 0.69 H new ATOM 0 HG2 GLN A 10 1.797 -11.609 -0.579 1.00 1.25 H new ATOM 0 HG3 GLN A 10 0.847 -11.426 -2.040 1.00 1.25 H new ATOM 0 HE21 GLN A 10 1.340 -12.690 -3.908 1.00 2.55 H new ATOM 0 HE22 GLN A 10 2.325 -14.151 -3.775 1.00 2.55 H new ATOM 141 N TYR A 11 2.367 -6.895 -2.531 1.00 0.33 N ATOM 142 CA TYR A 11 2.971 -5.713 -3.118 1.00 0.30 C ATOM 143 C TYR A 11 3.519 -4.791 -2.039 1.00 0.26 C ATOM 144 O TYR A 11 2.795 -4.388 -1.122 1.00 0.28 O ATOM 145 CB TYR A 11 1.921 -4.981 -3.957 1.00 0.33 C ATOM 146 CG TYR A 11 2.425 -3.740 -4.656 1.00 0.36 C ATOM 147 CD1 TYR A 11 3.102 -3.828 -5.865 1.00 0.45 C ATOM 148 CD2 TYR A 11 2.209 -2.479 -4.114 1.00 0.34 C ATOM 149 CE1 TYR A 11 3.546 -2.697 -6.514 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.654 -1.343 -4.757 1.00 0.40 C ATOM 151 CZ TYR A 11 3.322 -1.458 -5.955 1.00 0.48 C ATOM 152 OH TYR A 11 3.756 -0.333 -6.606 1.00 0.56 O ATOM 0 H TYR A 11 1.347 -6.880 -2.545 1.00 0.33 H new ATOM 0 HA TYR A 11 3.804 -6.016 -3.753 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.529 -5.670 -4.706 1.00 0.33 H new ATOM 0 HB3 TYR A 11 1.088 -4.705 -3.311 1.00 0.33 H new ATOM 0 HD1 TYR A 11 3.283 -4.798 -6.303 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.684 -2.387 -3.174 1.00 0.34 H new ATOM 0 HE1 TYR A 11 4.067 -2.781 -7.456 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.479 -0.369 -4.323 1.00 0.40 H new ATOM 0 HH TYR A 11 3.520 0.460 -6.081 1.00 0.56 H new ATOM 162 N GLN A 12 4.796 -4.465 -2.157 1.00 0.27 N ATOM 163 CA GLN A 12 5.452 -3.573 -1.219 1.00 0.28 C ATOM 164 C GLN A 12 5.744 -2.238 -1.896 1.00 0.28 C ATOM 165 O GLN A 12 6.364 -2.196 -2.959 1.00 0.39 O ATOM 166 CB GLN A 12 6.751 -4.201 -0.708 1.00 0.38 C ATOM 167 CG GLN A 12 6.572 -5.607 -0.151 1.00 1.20 C ATOM 168 CD GLN A 12 7.866 -6.203 0.371 1.00 1.43 C ATOM 169 OE1 GLN A 12 8.745 -5.488 0.855 1.00 1.92 O ATOM 170 NE2 GLN A 12 7.994 -7.517 0.271 1.00 1.97 N ATOM 0 H GLN A 12 5.402 -4.809 -2.901 1.00 0.27 H new ATOM 0 HA GLN A 12 4.791 -3.405 -0.369 1.00 0.28 H new ATOM 0 HB2 GLN A 12 7.475 -4.232 -1.523 1.00 0.38 H new ATOM 0 HB3 GLN A 12 7.172 -3.563 0.069 1.00 0.38 H new ATOM 0 HG2 GLN A 12 5.838 -5.583 0.654 1.00 1.20 H new ATOM 0 HG3 GLN A 12 6.169 -6.253 -0.931 1.00 1.20 H new ATOM 0 HE21 GLN A 12 7.242 -8.073 -0.136 1.00 1.97 H new ATOM 0 HE22 GLN A 12 8.844 -7.973 0.601 1.00 1.97 H new ATOM 179 N ALA A 13 5.272 -1.158 -1.297 1.00 0.25 N ATOM 180 CA ALA A 13 5.485 0.174 -1.839 1.00 0.27 C ATOM 181 C ALA A 13 6.522 0.936 -1.022 1.00 0.27 C ATOM 182 O ALA A 13 6.538 0.853 0.207 1.00 0.30 O ATOM 183 CB ALA A 13 4.172 0.944 -1.880 1.00 0.30 C ATOM 0 H ALA A 13 4.735 -1.178 -0.430 1.00 0.25 H new ATOM 0 HA ALA A 13 5.864 0.071 -2.856 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.347 1.940 -2.288 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.459 0.413 -2.511 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.770 1.031 -0.871 1.00 0.30 H new ATOM 189 N PRO A 14 7.405 1.687 -1.698 1.00 0.33 N ATOM 190 CA PRO A 14 8.452 2.466 -1.038 1.00 0.36 C ATOM 191 C PRO A 14 7.956 3.835 -0.575 1.00 0.30 C ATOM 192 O PRO A 14 8.752 4.715 -0.231 1.00 0.49 O ATOM 193 CB PRO A 14 9.495 2.622 -2.142 1.00 0.52 C ATOM 194 CG PRO A 14 8.700 2.664 -3.404 1.00 0.57 C ATOM 195 CD PRO A 14 7.466 1.827 -3.167 1.00 0.47 C ATOM 0 HA PRO A 14 8.823 1.983 -0.134 1.00 0.36 H new ATOM 0 HB2 PRO A 14 10.079 3.533 -2.010 1.00 0.52 H new ATOM 0 HB3 PRO A 14 10.199 1.790 -2.144 1.00 0.52 H new ATOM 0 HG2 PRO A 14 8.430 3.689 -3.657 1.00 0.57 H new ATOM 0 HG3 PRO A 14 9.279 2.271 -4.240 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.573 2.313 -3.559 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.542 0.857 -3.658 1.00 0.47 H new ATOM 203 N ASP A 15 6.641 4.016 -0.572 1.00 0.31 N ATOM 204 CA ASP A 15 6.048 5.278 -0.167 1.00 0.33 C ATOM 205 C ASP A 15 4.669 5.053 0.429 1.00 0.25 C ATOM 206 O ASP A 15 3.923 4.177 -0.017 1.00 0.29 O ATOM 207 CB ASP A 15 5.953 6.230 -1.356 1.00 0.51 C ATOM 208 CG ASP A 15 5.438 7.596 -0.964 1.00 1.09 C ATOM 209 OD1 ASP A 15 6.258 8.453 -0.575 1.00 1.93 O ATOM 210 OD2 ASP A 15 4.216 7.817 -1.036 1.00 1.18 O ATOM 0 H ASP A 15 5.967 3.302 -0.846 1.00 0.31 H new ATOM 0 HA ASP A 15 6.689 5.727 0.592 1.00 0.33 H new ATOM 0 HB2 ASP A 15 6.937 6.334 -1.814 1.00 0.51 H new ATOM 0 HB3 ASP A 15 5.294 5.800 -2.110 1.00 0.51 H new ATOM 215 N MET A 16 4.334 5.855 1.426 1.00 0.30 N ATOM 216 CA MET A 16 3.086 5.691 2.164 1.00 0.34 C ATOM 217 C MET A 16 1.901 6.230 1.369 1.00 0.31 C ATOM 218 O MET A 16 0.810 5.660 1.401 1.00 0.31 O ATOM 219 CB MET A 16 3.175 6.406 3.515 1.00 0.52 C ATOM 220 CG MET A 16 1.941 6.228 4.387 1.00 1.06 C ATOM 221 SD MET A 16 2.075 7.080 5.973 1.00 1.40 S ATOM 222 CE MET A 16 0.483 6.691 6.704 1.00 2.26 C ATOM 0 H MET A 16 4.911 6.632 1.747 1.00 0.30 H new ATOM 0 HA MET A 16 2.930 4.625 2.329 1.00 0.34 H new ATOM 0 HB2 MET A 16 4.046 6.035 4.055 1.00 0.52 H new ATOM 0 HB3 MET A 16 3.336 7.470 3.342 1.00 0.52 H new ATOM 0 HG2 MET A 16 1.067 6.601 3.852 1.00 1.06 H new ATOM 0 HG3 MET A 16 1.777 5.165 4.564 1.00 1.06 H new ATOM 0 HE1 MET A 16 0.414 7.149 7.691 1.00 2.26 H new ATOM 0 HE2 MET A 16 -0.314 7.077 6.068 1.00 2.26 H new ATOM 0 HE3 MET A 16 0.380 5.610 6.798 1.00 2.26 H new ATOM 232 N ASP A 17 2.123 7.317 0.642 1.00 0.35 N ATOM 233 CA ASP A 17 1.058 7.949 -0.125 1.00 0.42 C ATOM 234 C ASP A 17 0.790 7.146 -1.384 1.00 0.31 C ATOM 235 O ASP A 17 -0.356 6.984 -1.804 1.00 0.27 O ATOM 236 CB ASP A 17 1.430 9.387 -0.488 1.00 0.60 C ATOM 237 CG ASP A 17 0.268 10.150 -1.088 1.00 1.31 C ATOM 238 OD1 ASP A 17 -0.564 10.672 -0.315 1.00 1.58 O ATOM 239 OD2 ASP A 17 0.187 10.250 -2.329 1.00 2.14 O ATOM 0 H ASP A 17 3.029 7.779 0.567 1.00 0.35 H new ATOM 0 HA ASP A 17 0.156 7.975 0.486 1.00 0.42 H new ATOM 0 HB2 ASP A 17 1.779 9.905 0.405 1.00 0.60 H new ATOM 0 HB3 ASP A 17 2.259 9.377 -1.196 1.00 0.60 H new ATOM 244 N THR A 18 1.860 6.630 -1.971 1.00 0.34 N ATOM 245 CA THR A 18 1.747 5.741 -3.111 1.00 0.34 C ATOM 246 C THR A 18 0.940 4.498 -2.736 1.00 0.24 C ATOM 247 O THR A 18 0.110 4.028 -3.515 1.00 0.26 O ATOM 248 CB THR A 18 3.136 5.328 -3.629 1.00 0.43 C ATOM 249 OG1 THR A 18 3.898 6.502 -3.948 1.00 0.58 O ATOM 250 CG2 THR A 18 3.025 4.436 -4.862 1.00 0.51 C ATOM 0 H THR A 18 2.818 6.814 -1.673 1.00 0.34 H new ATOM 0 HA THR A 18 1.229 6.277 -3.906 1.00 0.34 H new ATOM 0 HB THR A 18 3.638 4.761 -2.845 1.00 0.43 H new ATOM 0 HG1 THR A 18 4.783 6.238 -4.276 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.023 4.162 -5.204 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.467 3.534 -4.610 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.505 4.974 -5.655 1.00 0.51 H new ATOM 258 N LEU A 19 1.167 3.984 -1.528 1.00 0.20 N ATOM 259 CA LEU A 19 0.402 2.847 -1.033 1.00 0.19 C ATOM 260 C LEU A 19 -1.064 3.232 -0.865 1.00 0.18 C ATOM 261 O LEU A 19 -1.960 2.461 -1.209 1.00 0.22 O ATOM 262 CB LEU A 19 0.957 2.343 0.303 1.00 0.26 C ATOM 263 CG LEU A 19 0.213 1.140 0.886 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.404 -0.084 0.005 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.670 0.864 2.311 1.00 0.46 C ATOM 0 H LEU A 19 1.871 4.336 -0.879 1.00 0.20 H new ATOM 0 HA LEU A 19 0.486 2.044 -1.766 1.00 0.19 H new ATOM 0 HB2 LEU A 19 2.005 2.076 0.169 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.926 3.158 1.026 1.00 0.26 H new ATOM 0 HG LEU A 19 -0.851 1.374 0.914 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -0.132 -0.930 0.436 1.00 0.43 H new ATOM 0 HD12 LEU A 19 0.016 0.122 -0.993 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.465 -0.323 -0.061 1.00 0.43 H new ATOM 0 HD21 LEU A 19 0.129 0.005 2.707 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.739 0.653 2.316 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.470 1.737 2.933 1.00 0.46 H new ATOM 277 N GLN A 20 -1.295 4.431 -0.338 1.00 0.19 N ATOM 278 CA GLN A 20 -2.648 4.955 -0.174 1.00 0.25 C ATOM 279 C GLN A 20 -3.393 4.947 -1.507 1.00 0.23 C ATOM 280 O GLN A 20 -4.550 4.544 -1.576 1.00 0.33 O ATOM 281 CB GLN A 20 -2.612 6.378 0.391 1.00 0.35 C ATOM 282 CG GLN A 20 -3.990 6.994 0.588 1.00 0.94 C ATOM 283 CD GLN A 20 -3.929 8.452 1.002 1.00 1.53 C ATOM 284 OE1 GLN A 20 -4.819 9.240 0.675 1.00 1.95 O ATOM 285 NE2 GLN A 20 -2.887 8.822 1.728 1.00 2.46 N ATOM 0 H GLN A 20 -0.560 5.060 -0.016 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.175 4.310 0.529 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -2.089 6.366 1.347 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -2.033 7.012 -0.281 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -4.557 6.908 -0.339 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.531 6.428 1.347 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -2.171 8.139 1.978 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -2.799 9.790 2.038 1.00 2.46 H new ATOM 294 N ILE A 21 -2.715 5.385 -2.560 1.00 0.19 N ATOM 295 CA ILE A 21 -3.298 5.401 -3.898 1.00 0.26 C ATOM 296 C ILE A 21 -3.525 3.979 -4.403 1.00 0.26 C ATOM 297 O ILE A 21 -4.556 3.682 -5.004 1.00 0.35 O ATOM 298 CB ILE A 21 -2.401 6.171 -4.892 1.00 0.34 C ATOM 299 CG1 ILE A 21 -2.183 7.606 -4.405 1.00 0.39 C ATOM 300 CG2 ILE A 21 -3.020 6.172 -6.284 1.00 0.46 C ATOM 301 CD1 ILE A 21 -1.203 8.396 -5.245 1.00 0.54 C ATOM 0 H ILE A 21 -1.758 5.735 -2.514 1.00 0.19 H new ATOM 0 HA ILE A 21 -4.258 5.914 -3.831 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.435 5.669 -4.947 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -3.141 8.126 -4.397 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.826 7.580 -3.376 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -2.373 6.719 -6.970 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -3.133 5.145 -6.633 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -3.998 6.652 -6.247 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -1.102 9.402 -4.837 1.00 0.54 H new ATOM 0 HD12 ILE A 21 -0.232 7.901 -5.234 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -1.568 8.455 -6.270 1.00 0.54 H new ATOM 313 N HIS A 22 -2.555 3.105 -4.150 1.00 0.22 N ATOM 314 CA HIS A 22 -2.664 1.697 -4.526 1.00 0.26 C ATOM 315 C HIS A 22 -3.899 1.058 -3.897 1.00 0.33 C ATOM 316 O HIS A 22 -4.682 0.388 -4.575 1.00 0.44 O ATOM 317 CB HIS A 22 -1.404 0.930 -4.097 1.00 0.24 C ATOM 318 CG HIS A 22 -1.503 -0.566 -4.260 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.197 -1.236 -5.422 1.00 0.25 N ATOM 320 CD2 HIS A 22 -1.886 -1.521 -3.368 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.397 -2.544 -5.213 1.00 0.27 C ATOM 322 NE2 HIS A 22 -1.817 -2.774 -3.978 1.00 0.29 N ATOM 0 H HIS A 22 -1.681 3.348 -3.684 1.00 0.22 H new ATOM 0 HA HIS A 22 -2.762 1.645 -5.610 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.557 1.292 -4.679 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.193 1.157 -3.052 1.00 0.24 H new ATOM 0 HD1 HIS A 22 -0.874 -0.811 -6.291 1.00 0.25 H new ATOM 0 HD2 HIS A 22 -2.194 -1.338 -2.349 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.237 -3.312 -5.955 1.00 0.27 H new ATOM 330 N VAL A 23 -4.063 1.259 -2.599 1.00 0.32 N ATOM 331 CA VAL A 23 -5.178 0.669 -1.882 1.00 0.46 C ATOM 332 C VAL A 23 -6.472 1.405 -2.204 1.00 0.65 C ATOM 333 O VAL A 23 -7.498 0.782 -2.437 1.00 1.13 O ATOM 334 CB VAL A 23 -4.943 0.670 -0.356 1.00 0.47 C ATOM 335 CG1 VAL A 23 -6.047 -0.093 0.354 1.00 1.29 C ATOM 336 CG2 VAL A 23 -3.587 0.069 -0.019 1.00 1.39 C ATOM 0 H VAL A 23 -3.439 1.825 -2.023 1.00 0.32 H new ATOM 0 HA VAL A 23 -5.261 -0.367 -2.211 1.00 0.46 H new ATOM 0 HB VAL A 23 -4.957 1.704 -0.012 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -5.864 -0.081 1.429 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -7.008 0.378 0.144 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -6.063 -1.124 -0.000 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -3.443 0.080 1.061 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -3.544 -0.958 -0.381 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -2.801 0.654 -0.496 1.00 1.39 H new ATOM 346 N MET A 24 -6.402 2.730 -2.242 1.00 0.48 N ATOM 347 CA MET A 24 -7.560 3.579 -2.518 1.00 0.65 C ATOM 348 C MET A 24 -8.634 3.418 -1.442 1.00 1.32 C ATOM 349 O MET A 24 -8.635 4.151 -0.451 1.00 1.91 O ATOM 350 CB MET A 24 -8.143 3.301 -3.913 1.00 1.04 C ATOM 351 CG MET A 24 -9.342 4.172 -4.262 1.00 1.54 C ATOM 352 SD MET A 24 -10.028 3.790 -5.887 1.00 2.71 S ATOM 353 CE MET A 24 -8.649 4.227 -6.946 1.00 3.49 C ATOM 0 H MET A 24 -5.539 3.250 -2.082 1.00 0.48 H new ATOM 0 HA MET A 24 -7.214 4.613 -2.500 1.00 0.65 H new ATOM 0 HB2 MET A 24 -7.364 3.455 -4.660 1.00 1.04 H new ATOM 0 HB3 MET A 24 -8.437 2.253 -3.971 1.00 1.04 H new ATOM 0 HG2 MET A 24 -10.115 4.040 -3.505 1.00 1.54 H new ATOM 0 HG3 MET A 24 -9.045 5.220 -4.234 1.00 1.54 H new ATOM 0 HE1 MET A 24 -9.005 4.373 -7.966 1.00 3.49 H new ATOM 0 HE2 MET A 24 -8.191 5.148 -6.586 1.00 3.49 H new ATOM 0 HE3 MET A 24 -7.911 3.425 -6.931 1.00 3.49 H new ATOM 363 N GLU A 25 -9.516 2.434 -1.605 1.00 1.85 N ATOM 364 CA GLU A 25 -10.642 2.282 -0.699 1.00 2.72 C ATOM 365 C GLU A 25 -11.273 0.903 -0.805 1.00 2.38 C ATOM 366 O GLU A 25 -11.799 0.528 -1.852 1.00 2.55 O ATOM 367 CB GLU A 25 -11.689 3.345 -0.998 1.00 3.68 C ATOM 368 CG GLU A 25 -12.827 3.373 0.006 1.00 4.58 C ATOM 369 CD GLU A 25 -13.841 4.450 -0.297 1.00 5.59 C ATOM 370 OE1 GLU A 25 -14.743 4.202 -1.121 1.00 6.05 O ATOM 371 OE2 GLU A 25 -13.736 5.553 0.278 1.00 6.15 O ATOM 0 H GLU A 25 -9.470 1.738 -2.350 1.00 1.85 H new ATOM 0 HA GLU A 25 -10.267 2.401 0.318 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -11.208 4.323 -1.017 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -12.097 3.172 -1.994 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -13.324 2.403 0.014 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -12.421 3.531 1.005 1.00 4.58 H new ATOM 378 N PHE A 26 -11.208 0.149 0.285 1.00 2.32 N ATOM 379 CA PHE A 26 -11.833 -1.166 0.353 1.00 2.24 C ATOM 380 C PHE A 26 -12.618 -1.309 1.648 1.00 2.26 C ATOM 381 O PHE A 26 -13.199 -2.363 1.921 1.00 2.69 O ATOM 382 CB PHE A 26 -10.788 -2.284 0.231 1.00 2.52 C ATOM 383 CG PHE A 26 -10.244 -2.435 -1.163 1.00 3.20 C ATOM 384 CD1 PHE A 26 -9.444 -1.456 -1.728 1.00 3.49 C ATOM 385 CD2 PHE A 26 -10.519 -3.569 -1.896 1.00 3.89 C ATOM 386 CE1 PHE A 26 -8.930 -1.613 -3.001 1.00 4.32 C ATOM 387 CE2 PHE A 26 -10.012 -3.735 -3.162 1.00 4.68 C ATOM 388 CZ PHE A 26 -9.266 -2.670 -3.751 1.00 4.85 C ATOM 0 H PHE A 26 -10.725 0.428 1.139 1.00 2.32 H new ATOM 0 HA PHE A 26 -12.521 -1.259 -0.488 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -9.965 -2.080 0.915 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -11.236 -3.227 0.544 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -9.219 -0.560 -1.168 1.00 3.49 H new ATOM 0 HD2 PHE A 26 -11.143 -4.340 -1.468 1.00 3.89 H new ATOM 0 HE1 PHE A 26 -8.249 -0.874 -3.396 1.00 4.32 H new ATOM 0 HE2 PHE A 26 -10.175 -4.656 -3.702 1.00 4.68 H new ATOM 0 HZ PHE A 26 -8.976 -2.716 -4.790 1.00 4.85 H new ATOM 398 N ILE A 27 -12.635 -0.228 2.430 1.00 2.48 N ATOM 399 CA ILE A 27 -13.353 -0.170 3.704 1.00 2.87 C ATOM 400 C ILE A 27 -12.664 -1.023 4.770 1.00 3.16 C ATOM 401 O ILE A 27 -12.097 -0.494 5.728 1.00 3.68 O ATOM 402 CB ILE A 27 -14.833 -0.604 3.562 1.00 3.42 C ATOM 403 CG1 ILE A 27 -15.550 0.275 2.530 1.00 3.82 C ATOM 404 CG2 ILE A 27 -15.545 -0.536 4.910 1.00 4.17 C ATOM 405 CD1 ILE A 27 -16.979 -0.146 2.256 1.00 4.59 C ATOM 0 H ILE A 27 -12.148 0.637 2.195 1.00 2.48 H new ATOM 0 HA ILE A 27 -13.336 0.873 4.019 1.00 2.87 H new ATOM 0 HB ILE A 27 -14.858 -1.637 3.215 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -15.546 1.307 2.880 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -14.989 0.253 1.596 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -16.583 -0.845 4.789 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -15.049 -1.201 5.617 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -15.512 0.486 5.288 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -17.420 0.522 1.516 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -16.991 -1.167 1.875 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -17.556 -0.097 3.179 1.00 4.59 H new