USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -120:sc= 0.104 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0036 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.295 K(o=-0.29,f=-2!) USER MOD Single : A 15 ASN : amide:sc= -0.885 K(o=-0.89,f=-5.7!) USER MOD Single : A 18 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.6) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0817 K(o=-0.082,f=-0.76) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 155:sc= -0.0973 (180deg=-0.926) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.730 -1.710 2.269 1.00 4.11 N ATOM 2 CA ALA A 1 4.116 -1.144 0.983 1.00 41.34 C ATOM 3 C ALA A 1 3.257 -1.706 -0.145 1.00 34.15 C ATOM 4 O ALA A 1 2.358 -2.513 0.091 1.00 30.22 O ATOM 5 CB ALA A 1 5.589 -1.410 0.709 1.00 71.00 C ATOM 0 H1 ALA A 1 3.427 -0.947 2.907 1.00 4.11 H new ATOM 0 H2 ALA A 1 2.946 -2.379 2.132 1.00 4.11 H new ATOM 0 H3 ALA A 1 4.542 -2.208 2.687 1.00 4.11 H new ATOM 0 HA ALA A 1 3.954 -0.067 1.026 1.00 41.34 H new ATOM 0 HB1 ALA A 1 5.863 -0.981 -0.255 1.00 71.00 H new ATOM 0 HB2 ALA A 1 6.193 -0.954 1.494 1.00 71.00 H new ATOM 0 HB3 ALA A 1 5.768 -2.485 0.692 1.00 71.00 H new ATOM 11 N MET A 2 3.538 -1.274 -1.369 1.00 43.13 N ATOM 12 CA MET A 2 2.790 -1.736 -2.533 1.00 43.50 C ATOM 13 C MET A 2 3.673 -2.579 -3.447 1.00 43.23 C ATOM 14 O MET A 2 4.623 -2.075 -4.048 1.00 14.23 O ATOM 15 CB MET A 2 2.225 -0.544 -3.308 1.00 52.21 C ATOM 16 CG MET A 2 3.229 0.579 -3.514 1.00 14.05 C ATOM 17 SD MET A 2 2.534 1.975 -4.419 1.00 34.03 S ATOM 18 CE MET A 2 4.017 2.901 -4.804 1.00 44.13 C ATOM 0 H MET A 2 4.278 -0.605 -1.581 1.00 43.13 H new ATOM 0 HA MET A 2 1.965 -2.356 -2.181 1.00 43.50 H new ATOM 0 HB2 MET A 2 1.872 -0.888 -4.280 1.00 52.21 H new ATOM 0 HB3 MET A 2 1.359 -0.152 -2.775 1.00 52.21 H new ATOM 0 HG2 MET A 2 3.588 0.923 -2.544 1.00 14.05 H new ATOM 0 HG3 MET A 2 4.093 0.194 -4.056 1.00 14.05 H new ATOM 0 HE1 MET A 2 3.751 3.797 -5.365 1.00 44.13 H new ATOM 0 HE2 MET A 2 4.518 3.187 -3.879 1.00 44.13 H new ATOM 0 HE3 MET A 2 4.686 2.283 -5.403 1.00 44.13 H new ATOM 28 N VAL A 3 3.355 -3.865 -3.548 1.00 73.43 N ATOM 29 CA VAL A 3 4.119 -4.778 -4.390 1.00 72.41 C ATOM 30 C VAL A 3 3.552 -4.826 -5.805 1.00 2.13 C ATOM 31 O VAL A 3 2.337 -4.826 -5.998 1.00 35.12 O ATOM 32 CB VAL A 3 4.131 -6.203 -3.806 1.00 30.43 C ATOM 33 CG1 VAL A 3 4.692 -6.196 -2.392 1.00 30.02 C ATOM 34 CG2 VAL A 3 2.732 -6.801 -3.830 1.00 1.31 C ATOM 0 H VAL A 3 2.573 -4.299 -3.057 1.00 73.43 H new ATOM 0 HA VAL A 3 5.140 -4.398 -4.423 1.00 72.41 H new ATOM 0 HB VAL A 3 4.778 -6.825 -4.425 1.00 30.43 H new ATOM 0 HG11 VAL A 3 4.693 -7.211 -1.996 1.00 30.02 H new ATOM 0 HG12 VAL A 3 5.712 -5.812 -2.407 1.00 30.02 H new ATOM 0 HG13 VAL A 3 4.074 -5.560 -1.759 1.00 30.02 H new ATOM 0 HG21 VAL A 3 2.760 -7.808 -3.414 1.00 1.31 H new ATOM 0 HG22 VAL A 3 2.061 -6.181 -3.236 1.00 1.31 H new ATOM 0 HG23 VAL A 3 2.372 -6.843 -4.858 1.00 1.31 H new ATOM 44 N SER A 4 4.442 -4.867 -6.791 1.00 52.55 N ATOM 45 CA SER A 4 4.031 -4.911 -8.190 1.00 33.02 C ATOM 46 C SER A 4 4.314 -6.282 -8.796 1.00 64.01 C ATOM 47 O SER A 4 4.903 -6.387 -9.871 1.00 44.54 O ATOM 48 CB SER A 4 4.754 -3.827 -8.991 1.00 4.11 C ATOM 49 OG SER A 4 6.083 -3.652 -8.529 1.00 34.34 O ATOM 0 H SER A 4 5.452 -4.871 -6.648 1.00 52.55 H new ATOM 0 HA SER A 4 2.957 -4.728 -8.233 1.00 33.02 H new ATOM 0 HB2 SER A 4 4.765 -4.097 -10.047 1.00 4.11 H new ATOM 0 HB3 SER A 4 4.210 -2.886 -8.909 1.00 4.11 H new ATOM 0 HG SER A 4 6.524 -2.955 -9.058 1.00 34.34 H new ATOM 55 N GLU A 5 3.891 -7.330 -8.097 1.00 74.42 N ATOM 56 CA GLU A 5 4.100 -8.695 -8.566 1.00 33.21 C ATOM 57 C GLU A 5 3.291 -8.966 -9.832 1.00 3.34 C ATOM 58 O GLU A 5 3.720 -9.719 -10.706 1.00 73.02 O ATOM 59 CB GLU A 5 3.712 -9.697 -7.476 1.00 65.33 C ATOM 60 CG GLU A 5 2.258 -9.600 -7.049 1.00 54.10 C ATOM 61 CD GLU A 5 2.030 -10.098 -5.635 1.00 3.11 C ATOM 62 OE1 GLU A 5 0.896 -9.956 -5.132 1.00 1.43 O ATOM 63 OE2 GLU A 5 2.986 -10.629 -5.032 1.00 33.33 O ATOM 0 H GLU A 5 3.402 -7.260 -7.205 1.00 74.42 H new ATOM 0 HA GLU A 5 5.158 -8.814 -8.799 1.00 33.21 H new ATOM 0 HB2 GLU A 5 3.909 -10.707 -7.836 1.00 65.33 H new ATOM 0 HB3 GLU A 5 4.349 -9.539 -6.606 1.00 65.33 H new ATOM 0 HG2 GLU A 5 1.930 -8.563 -7.122 1.00 54.10 H new ATOM 0 HG3 GLU A 5 1.642 -10.178 -7.738 1.00 54.10 H new ATOM 70 N PHE A 6 2.119 -8.346 -9.922 1.00 22.14 N ATOM 71 CA PHE A 6 1.249 -8.520 -11.079 1.00 21.42 C ATOM 72 C PHE A 6 1.615 -7.537 -12.187 1.00 75.20 C ATOM 73 O PHE A 6 1.453 -7.832 -13.372 1.00 42.31 O ATOM 74 CB PHE A 6 -0.215 -8.331 -10.676 1.00 22.21 C ATOM 75 CG PHE A 6 -0.553 -6.919 -10.292 1.00 72.12 C ATOM 76 CD1 PHE A 6 -0.968 -6.007 -11.250 1.00 24.34 C ATOM 77 CD2 PHE A 6 -0.456 -6.503 -8.974 1.00 34.30 C ATOM 78 CE1 PHE A 6 -1.280 -4.707 -10.900 1.00 31.12 C ATOM 79 CE2 PHE A 6 -0.768 -5.205 -8.618 1.00 50.32 C ATOM 80 CZ PHE A 6 -1.179 -4.305 -9.582 1.00 72.14 C ATOM 0 H PHE A 6 1.750 -7.719 -9.207 1.00 22.14 H new ATOM 0 HA PHE A 6 1.386 -9.533 -11.457 1.00 21.42 H new ATOM 0 HB2 PHE A 6 -0.854 -8.637 -11.504 1.00 22.21 H new ATOM 0 HB3 PHE A 6 -0.441 -8.991 -9.839 1.00 22.21 H new ATOM 0 HD1 PHE A 6 -1.048 -6.316 -12.282 1.00 24.34 H new ATOM 0 HD2 PHE A 6 -0.133 -7.201 -8.216 1.00 34.30 H new ATOM 0 HE1 PHE A 6 -1.602 -4.006 -11.656 1.00 31.12 H new ATOM 0 HE2 PHE A 6 -0.691 -4.894 -7.587 1.00 50.32 H new ATOM 0 HZ PHE A 6 -1.421 -3.289 -9.306 1.00 72.14 H new ATOM 90 N LEU A 7 2.107 -6.368 -11.793 1.00 50.04 N ATOM 91 CA LEU A 7 2.495 -5.340 -12.752 1.00 44.53 C ATOM 92 C LEU A 7 3.867 -5.640 -13.348 1.00 22.33 C ATOM 93 O LEU A 7 4.179 -5.219 -14.462 1.00 35.30 O ATOM 94 CB LEU A 7 2.509 -3.966 -12.079 1.00 50.13 C ATOM 95 CG LEU A 7 2.594 -2.760 -13.016 1.00 72.31 C ATOM 96 CD1 LEU A 7 4.026 -2.546 -13.482 1.00 15.01 C ATOM 97 CD2 LEU A 7 1.665 -2.944 -14.208 1.00 22.35 C ATOM 0 H LEU A 7 2.247 -6.108 -10.817 1.00 50.04 H new ATOM 0 HA LEU A 7 1.762 -5.336 -13.559 1.00 44.53 H new ATOM 0 HB2 LEU A 7 1.606 -3.870 -11.476 1.00 50.13 H new ATOM 0 HB3 LEU A 7 3.355 -3.928 -11.393 1.00 50.13 H new ATOM 0 HG LEU A 7 2.276 -1.874 -12.466 1.00 72.31 H new ATOM 0 HD11 LEU A 7 4.067 -1.684 -14.148 1.00 15.01 H new ATOM 0 HD12 LEU A 7 4.667 -2.368 -12.618 1.00 15.01 H new ATOM 0 HD13 LEU A 7 4.372 -3.432 -14.014 1.00 15.01 H new ATOM 0 HD21 LEU A 7 1.739 -2.077 -14.864 1.00 22.35 H new ATOM 0 HD22 LEU A 7 1.952 -3.840 -14.758 1.00 22.35 H new ATOM 0 HD23 LEU A 7 0.638 -3.047 -13.857 1.00 22.35 H new ATOM 109 N LYS A 8 4.684 -6.373 -12.598 1.00 73.44 N ATOM 110 CA LYS A 8 6.021 -6.735 -13.052 1.00 44.21 C ATOM 111 C LYS A 8 5.956 -7.781 -14.160 1.00 60.11 C ATOM 112 O LYS A 8 6.981 -8.172 -14.717 1.00 63.12 O ATOM 113 CB LYS A 8 6.853 -7.266 -11.882 1.00 73.44 C ATOM 114 CG LYS A 8 8.304 -7.538 -12.241 1.00 55.30 C ATOM 115 CD LYS A 8 8.591 -9.028 -12.314 1.00 12.04 C ATOM 116 CE LYS A 8 9.709 -9.333 -13.298 1.00 44.31 C ATOM 117 NZ LYS A 8 11.012 -9.547 -12.609 1.00 31.02 N ATOM 0 H LYS A 8 4.443 -6.728 -11.673 1.00 73.44 H new ATOM 0 HA LYS A 8 6.497 -5.839 -13.451 1.00 44.21 H new ATOM 0 HB2 LYS A 8 6.819 -6.544 -11.066 1.00 73.44 H new ATOM 0 HB3 LYS A 8 6.400 -8.186 -11.513 1.00 73.44 H new ATOM 0 HG2 LYS A 8 8.535 -7.075 -13.200 1.00 55.30 H new ATOM 0 HG3 LYS A 8 8.956 -7.077 -11.499 1.00 55.30 H new ATOM 0 HD2 LYS A 8 8.865 -9.396 -11.325 1.00 12.04 H new ATOM 0 HD3 LYS A 8 7.687 -9.559 -12.612 1.00 12.04 H new ATOM 0 HE2 LYS A 8 9.453 -10.222 -13.874 1.00 44.31 H new ATOM 0 HE3 LYS A 8 9.804 -8.510 -14.006 1.00 44.31 H new ATOM 0 HZ1 LYS A 8 11.748 -9.752 -13.314 1.00 31.02 H new ATOM 0 HZ2 LYS A 8 11.269 -8.690 -12.079 1.00 31.02 H new ATOM 0 HZ3 LYS A 8 10.930 -10.349 -11.952 1.00 31.02 H new ATOM 131 N GLN A 9 4.745 -8.229 -14.475 1.00 14.54 N ATOM 132 CA GLN A 9 4.547 -9.229 -15.517 1.00 1.12 C ATOM 133 C GLN A 9 3.404 -8.830 -16.445 1.00 4.13 C ATOM 134 O GLN A 9 3.419 -9.145 -17.634 1.00 41.12 O ATOM 135 CB GLN A 9 4.260 -10.596 -14.893 1.00 50.13 C ATOM 136 CG GLN A 9 2.837 -10.743 -14.379 1.00 20.20 C ATOM 137 CD GLN A 9 2.738 -11.690 -13.199 1.00 70.03 C ATOM 138 OE1 GLN A 9 3.674 -11.816 -12.409 1.00 12.41 O ATOM 139 NE2 GLN A 9 1.600 -12.363 -13.074 1.00 1.12 N ATOM 0 H GLN A 9 3.886 -7.915 -14.023 1.00 14.54 H new ATOM 0 HA GLN A 9 5.463 -9.291 -16.105 1.00 1.12 H new ATOM 0 HB2 GLN A 9 4.452 -11.372 -15.634 1.00 50.13 H new ATOM 0 HB3 GLN A 9 4.954 -10.763 -14.069 1.00 50.13 H new ATOM 0 HG2 GLN A 9 2.457 -9.764 -14.087 1.00 20.20 H new ATOM 0 HG3 GLN A 9 2.199 -11.105 -15.185 1.00 20.20 H new ATOM 0 HE21 GLN A 9 0.850 -12.228 -13.752 1.00 1.12 H new ATOM 0 HE22 GLN A 9 1.476 -13.015 -12.300 1.00 1.12 H new ATOM 148 N ALA A 10 2.415 -8.135 -15.892 1.00 61.43 N ATOM 149 CA ALA A 10 1.265 -7.692 -16.671 1.00 23.02 C ATOM 150 C ALA A 10 1.703 -7.090 -18.002 1.00 12.23 C ATOM 151 O ALA A 10 1.028 -7.253 -19.019 1.00 4.53 O ATOM 152 CB ALA A 10 0.447 -6.684 -15.877 1.00 22.41 C ATOM 0 H ALA A 10 2.387 -7.867 -14.908 1.00 61.43 H new ATOM 0 HA ALA A 10 0.643 -8.562 -16.883 1.00 23.02 H new ATOM 0 HB1 ALA A 10 -0.409 -6.362 -16.470 1.00 22.41 H new ATOM 0 HB2 ALA A 10 0.095 -7.147 -14.955 1.00 22.41 H new ATOM 0 HB3 ALA A 10 1.068 -5.821 -15.636 1.00 22.41 H new ATOM 158 N TRP A 11 2.834 -6.394 -17.987 1.00 72.13 N ATOM 159 CA TRP A 11 3.360 -5.767 -19.194 1.00 44.32 C ATOM 160 C TRP A 11 4.422 -6.646 -19.846 1.00 1.22 C ATOM 161 O TRP A 11 4.647 -6.572 -21.054 1.00 43.20 O ATOM 162 CB TRP A 11 3.949 -4.394 -18.865 1.00 2.02 C ATOM 163 CG TRP A 11 2.929 -3.412 -18.373 1.00 72.51 C ATOM 164 CD1 TRP A 11 2.999 -2.656 -17.238 1.00 22.40 C ATOM 165 CD2 TRP A 11 1.685 -3.083 -19.000 1.00 74.14 C ATOM 166 NE1 TRP A 11 1.874 -1.877 -17.122 1.00 13.22 N ATOM 167 CE2 TRP A 11 1.052 -2.119 -18.191 1.00 22.32 C ATOM 168 CE3 TRP A 11 1.044 -3.507 -20.168 1.00 43.30 C ATOM 169 CZ2 TRP A 11 -0.188 -1.576 -18.513 1.00 15.44 C ATOM 170 CZ3 TRP A 11 -0.187 -2.966 -20.486 1.00 31.31 C ATOM 171 CH2 TRP A 11 -0.793 -2.009 -19.662 1.00 2.45 C ATOM 0 H TRP A 11 3.404 -6.250 -17.153 1.00 72.13 H new ATOM 0 HA TRP A 11 2.536 -5.643 -19.897 1.00 44.32 H new ATOM 0 HB2 TRP A 11 4.724 -4.511 -18.108 1.00 2.02 H new ATOM 0 HB3 TRP A 11 4.431 -3.991 -19.755 1.00 2.02 H new ATOM 0 HD1 TRP A 11 3.819 -2.669 -16.535 1.00 22.40 H new ATOM 0 HE1 TRP A 11 1.681 -1.224 -16.363 1.00 13.22 H new ATOM 0 HE3 TRP A 11 1.503 -4.244 -20.810 1.00 43.30 H new ATOM 0 HZ2 TRP A 11 -0.657 -0.839 -17.878 1.00 15.44 H new ATOM 0 HZ3 TRP A 11 -0.691 -3.287 -21.386 1.00 31.31 H new ATOM 0 HH2 TRP A 11 -1.756 -1.605 -19.938 1.00 2.45 H new ATOM 182 N PHE A 12 5.072 -7.478 -19.039 1.00 1.11 N ATOM 183 CA PHE A 12 6.111 -8.371 -19.538 1.00 22.12 C ATOM 184 C PHE A 12 5.671 -9.829 -19.434 1.00 44.42 C ATOM 185 O PHE A 12 5.567 -10.380 -18.338 1.00 65.01 O ATOM 186 CB PHE A 12 7.411 -8.162 -18.758 1.00 32.12 C ATOM 187 CG PHE A 12 7.548 -6.783 -18.180 1.00 12.42 C ATOM 188 CD1 PHE A 12 6.857 -6.426 -17.033 1.00 5.03 C ATOM 189 CD2 PHE A 12 8.366 -5.842 -18.784 1.00 65.11 C ATOM 190 CE1 PHE A 12 6.982 -5.157 -16.498 1.00 35.41 C ATOM 191 CE2 PHE A 12 8.495 -4.572 -18.254 1.00 32.32 C ATOM 192 CZ PHE A 12 7.801 -4.229 -17.110 1.00 74.11 C ATOM 0 H PHE A 12 4.898 -7.552 -18.037 1.00 1.11 H new ATOM 0 HA PHE A 12 6.284 -8.136 -20.588 1.00 22.12 H new ATOM 0 HB2 PHE A 12 7.462 -8.892 -17.951 1.00 32.12 H new ATOM 0 HB3 PHE A 12 8.257 -8.356 -19.418 1.00 32.12 H new ATOM 0 HD1 PHE A 12 6.213 -7.147 -16.551 1.00 5.03 H new ATOM 0 HD2 PHE A 12 8.909 -6.104 -19.680 1.00 65.11 H new ATOM 0 HE1 PHE A 12 6.440 -4.892 -15.602 1.00 35.41 H new ATOM 0 HE2 PHE A 12 9.138 -3.849 -18.734 1.00 32.32 H new ATOM 0 HZ PHE A 12 7.899 -3.237 -16.695 1.00 74.11 H new ATOM 202 N ILE A 13 5.414 -10.446 -20.582 1.00 40.34 N ATOM 203 CA ILE A 13 4.986 -11.838 -20.621 1.00 60.53 C ATOM 204 C ILE A 13 5.772 -12.626 -21.664 1.00 25.35 C ATOM 205 O ILE A 13 5.666 -12.367 -22.862 1.00 4.34 O ATOM 206 CB ILE A 13 3.482 -11.957 -20.932 1.00 2.11 C ATOM 207 CG1 ILE A 13 2.932 -10.614 -21.416 1.00 12.45 C ATOM 208 CG2 ILE A 13 2.724 -12.435 -19.703 1.00 14.22 C ATOM 209 CD1 ILE A 13 1.465 -10.659 -21.783 1.00 42.33 C ATOM 0 H ILE A 13 5.495 -10.004 -21.497 1.00 40.34 H new ATOM 0 HA ILE A 13 5.179 -12.254 -19.632 1.00 60.53 H new ATOM 0 HB ILE A 13 3.346 -12.691 -21.726 1.00 2.11 H new ATOM 0 HG12 ILE A 13 3.080 -9.867 -20.636 1.00 12.45 H new ATOM 0 HG13 ILE A 13 3.505 -10.287 -22.283 1.00 12.45 H new ATOM 0 HG21 ILE A 13 1.663 -12.514 -19.938 1.00 14.22 H new ATOM 0 HG22 ILE A 13 3.102 -13.411 -19.399 1.00 14.22 H new ATOM 0 HG23 ILE A 13 2.863 -11.723 -18.890 1.00 14.22 H new ATOM 0 HD11 ILE A 13 1.143 -9.673 -22.117 1.00 42.33 H new ATOM 0 HD12 ILE A 13 1.313 -11.382 -22.585 1.00 42.33 H new ATOM 0 HD13 ILE A 13 0.881 -10.955 -20.912 1.00 42.33 H new ATOM 221 N GLU A 14 6.560 -13.591 -21.198 1.00 41.11 N ATOM 222 CA GLU A 14 7.364 -14.417 -22.091 1.00 34.50 C ATOM 223 C GLU A 14 6.596 -15.666 -22.514 1.00 72.43 C ATOM 224 O GLU A 14 5.554 -15.990 -21.945 1.00 64.11 O ATOM 225 CB GLU A 14 8.674 -14.818 -21.410 1.00 42.51 C ATOM 226 CG GLU A 14 9.756 -13.754 -21.499 1.00 71.25 C ATOM 227 CD GLU A 14 9.265 -12.385 -21.072 1.00 14.14 C ATOM 228 OE1 GLU A 14 9.195 -11.484 -21.934 1.00 24.02 O ATOM 229 OE2 GLU A 14 8.950 -12.214 -19.875 1.00 52.04 O ATOM 0 H GLU A 14 6.658 -13.819 -20.209 1.00 41.11 H new ATOM 0 HA GLU A 14 7.590 -13.830 -22.981 1.00 34.50 H new ATOM 0 HB2 GLU A 14 8.476 -15.037 -20.361 1.00 42.51 H new ATOM 0 HB3 GLU A 14 9.043 -15.738 -21.863 1.00 42.51 H new ATOM 0 HG2 GLU A 14 10.599 -14.045 -20.872 1.00 71.25 H new ATOM 0 HG3 GLU A 14 10.124 -13.700 -22.524 1.00 71.25 H new ATOM 236 N ASN A 15 7.119 -16.363 -23.518 1.00 75.41 N ATOM 237 CA ASN A 15 6.482 -17.576 -24.019 1.00 63.23 C ATOM 238 C ASN A 15 6.392 -18.635 -22.925 1.00 23.40 C ATOM 239 O ASN A 15 7.355 -19.357 -22.666 1.00 0.54 O ATOM 240 CB ASN A 15 7.260 -18.128 -25.216 1.00 0.21 C ATOM 241 CG ASN A 15 6.424 -19.065 -26.066 1.00 42.35 C ATOM 242 OD1 ASN A 15 5.628 -19.848 -25.548 1.00 52.52 O ATOM 243 ND2 ASN A 15 6.603 -18.989 -27.380 1.00 53.42 N ATOM 0 H ASN A 15 7.981 -16.109 -24.000 1.00 75.41 H new ATOM 0 HA ASN A 15 5.471 -17.321 -24.337 1.00 63.23 H new ATOM 0 HB2 ASN A 15 7.611 -17.299 -25.831 1.00 0.21 H new ATOM 0 HB3 ASN A 15 8.144 -18.657 -24.859 1.00 0.21 H new ATOM 0 HD21 ASN A 15 6.069 -19.595 -28.003 1.00 53.42 H new ATOM 0 HD22 ASN A 15 7.274 -18.325 -27.766 1.00 53.42 H new ATOM 250 N GLU A 16 5.229 -18.723 -22.287 1.00 40.44 N ATOM 251 CA GLU A 16 5.014 -19.694 -21.221 1.00 40.31 C ATOM 252 C GLU A 16 5.150 -21.119 -21.748 1.00 72.40 C ATOM 253 O GLU A 16 5.601 -22.015 -21.035 1.00 11.23 O ATOM 254 CB GLU A 16 3.631 -19.499 -20.595 1.00 65.21 C ATOM 255 CG GLU A 16 2.495 -20.031 -21.452 1.00 20.21 C ATOM 256 CD GLU A 16 2.387 -19.319 -22.786 1.00 44.31 C ATOM 257 OE1 GLU A 16 2.251 -18.077 -22.786 1.00 34.34 O ATOM 258 OE2 GLU A 16 2.440 -20.002 -23.830 1.00 54.30 O ATOM 0 H GLU A 16 4.422 -18.134 -22.490 1.00 40.44 H new ATOM 0 HA GLU A 16 5.776 -19.533 -20.458 1.00 40.31 H new ATOM 0 HB2 GLU A 16 3.607 -19.996 -19.625 1.00 65.21 H new ATOM 0 HB3 GLU A 16 3.471 -18.436 -20.413 1.00 65.21 H new ATOM 0 HG2 GLU A 16 2.644 -21.097 -21.624 1.00 20.21 H new ATOM 0 HG3 GLU A 16 1.555 -19.924 -20.910 1.00 20.21 H new ATOM 265 N GLU A 17 4.755 -21.321 -23.001 1.00 44.15 N ATOM 266 CA GLU A 17 4.832 -22.638 -23.623 1.00 52.43 C ATOM 267 C GLU A 17 5.919 -22.672 -24.693 1.00 41.34 C ATOM 268 O GLU A 17 5.772 -23.333 -25.721 1.00 31.34 O ATOM 269 CB GLU A 17 3.483 -23.014 -24.239 1.00 73.42 C ATOM 270 CG GLU A 17 2.475 -23.532 -23.227 1.00 32.11 C ATOM 271 CD GLU A 17 1.482 -24.503 -23.836 1.00 63.21 C ATOM 272 OE1 GLU A 17 0.670 -25.074 -23.078 1.00 53.52 O ATOM 273 OE2 GLU A 17 1.518 -24.693 -25.070 1.00 21.23 O ATOM 0 H GLU A 17 4.379 -20.590 -23.605 1.00 44.15 H new ATOM 0 HA GLU A 17 5.086 -23.363 -22.849 1.00 52.43 H new ATOM 0 HB2 GLU A 17 3.066 -22.141 -24.740 1.00 73.42 H new ATOM 0 HB3 GLU A 17 3.642 -23.775 -25.003 1.00 73.42 H new ATOM 0 HG2 GLU A 17 3.005 -24.024 -22.411 1.00 32.11 H new ATOM 0 HG3 GLU A 17 1.935 -22.690 -22.794 1.00 32.11 H new ATOM 280 N GLN A 18 7.009 -21.954 -24.444 1.00 43.50 N ATOM 281 CA GLN A 18 8.121 -21.900 -25.386 1.00 73.54 C ATOM 282 C GLN A 18 8.634 -23.302 -25.702 1.00 52.54 C ATOM 283 O GLN A 18 8.369 -24.250 -24.965 1.00 22.04 O ATOM 284 CB GLN A 18 9.255 -21.044 -24.822 1.00 24.24 C ATOM 285 CG GLN A 18 9.983 -20.226 -25.876 1.00 60.02 C ATOM 286 CD GLN A 18 11.196 -20.942 -26.436 1.00 61.32 C ATOM 287 OE1 GLN A 18 11.233 -21.296 -27.615 1.00 21.51 O ATOM 288 NE2 GLN A 18 12.198 -21.160 -25.592 1.00 13.42 N ATOM 0 H GLN A 18 7.146 -21.401 -23.598 1.00 43.50 H new ATOM 0 HA GLN A 18 7.760 -21.447 -26.310 1.00 73.54 H new ATOM 0 HB2 GLN A 18 8.849 -20.370 -24.067 1.00 24.24 H new ATOM 0 HB3 GLN A 18 9.972 -21.692 -24.318 1.00 24.24 H new ATOM 0 HG2 GLN A 18 9.295 -19.994 -26.689 1.00 60.02 H new ATOM 0 HG3 GLN A 18 10.295 -19.276 -25.442 1.00 60.02 H new ATOM 0 HE21 GLN A 18 12.125 -20.850 -24.623 1.00 13.42 H new ATOM 0 HE22 GLN A 18 13.040 -21.638 -25.913 1.00 13.42 H new ATOM 297 N GLU A 19 9.368 -23.423 -26.804 1.00 25.03 N ATOM 298 CA GLU A 19 9.917 -24.709 -27.217 1.00 22.31 C ATOM 299 C GLU A 19 10.781 -25.312 -26.113 1.00 20.31 C ATOM 300 O GLU A 19 11.810 -24.750 -25.738 1.00 12.44 O ATOM 301 CB GLU A 19 10.742 -24.550 -28.495 1.00 45.45 C ATOM 302 CG GLU A 19 11.236 -25.867 -29.070 1.00 55.11 C ATOM 303 CD GLU A 19 12.036 -25.684 -30.345 1.00 24.13 C ATOM 304 OE1 GLU A 19 11.781 -26.426 -31.317 1.00 11.34 O ATOM 305 OE2 GLU A 19 12.918 -24.800 -30.371 1.00 21.45 O ATOM 0 H GLU A 19 9.596 -22.647 -27.426 1.00 25.03 H new ATOM 0 HA GLU A 19 9.084 -25.384 -27.413 1.00 22.31 H new ATOM 0 HB2 GLU A 19 10.139 -24.039 -29.246 1.00 45.45 H new ATOM 0 HB3 GLU A 19 11.599 -23.910 -28.286 1.00 45.45 H new ATOM 0 HG2 GLU A 19 11.853 -26.374 -28.328 1.00 55.11 H new ATOM 0 HG3 GLU A 19 10.382 -26.514 -29.271 1.00 55.11 H new ATOM 312 N TYR A 20 10.355 -26.460 -25.597 1.00 12.41 N ATOM 313 CA TYR A 20 11.087 -27.138 -24.534 1.00 33.21 C ATOM 314 C TYR A 20 10.671 -28.603 -24.435 1.00 52.23 C ATOM 315 O TYR A 20 9.495 -28.938 -24.580 1.00 0.31 O ATOM 316 CB TYR A 20 10.849 -26.438 -23.195 1.00 1.20 C ATOM 317 CG TYR A 20 11.849 -25.343 -22.899 1.00 15.51 C ATOM 318 CD1 TYR A 20 11.478 -24.004 -22.951 1.00 34.44 C ATOM 319 CD2 TYR A 20 13.164 -25.645 -22.568 1.00 75.44 C ATOM 320 CE1 TYR A 20 12.387 -23.000 -22.682 1.00 24.14 C ATOM 321 CE2 TYR A 20 14.080 -24.648 -22.296 1.00 55.24 C ATOM 322 CZ TYR A 20 13.687 -23.327 -22.354 1.00 52.15 C ATOM 323 OH TYR A 20 14.597 -22.330 -22.086 1.00 33.24 O ATOM 0 H TYR A 20 9.507 -26.940 -25.898 1.00 12.41 H new ATOM 0 HA TYR A 20 12.149 -27.095 -24.775 1.00 33.21 H new ATOM 0 HB2 TYR A 20 9.845 -26.013 -23.190 1.00 1.20 H new ATOM 0 HB3 TYR A 20 10.886 -27.178 -22.396 1.00 1.20 H new ATOM 0 HD1 TYR A 20 10.461 -23.745 -23.206 1.00 34.44 H new ATOM 0 HD2 TYR A 20 13.476 -26.678 -22.523 1.00 75.44 H new ATOM 0 HE1 TYR A 20 12.082 -21.965 -22.728 1.00 24.14 H new ATOM 0 HE2 TYR A 20 15.098 -24.901 -22.039 1.00 55.24 H new ATOM 0 HH TYR A 20 15.466 -22.729 -21.871 1.00 33.24 H new ATOM 333 N VAL A 21 11.645 -29.472 -24.187 1.00 62.43 N ATOM 334 CA VAL A 21 11.382 -30.901 -24.067 1.00 62.40 C ATOM 335 C VAL A 21 10.805 -31.241 -22.697 1.00 52.44 C ATOM 336 O VAL A 21 11.120 -30.589 -21.702 1.00 62.31 O ATOM 337 CB VAL A 21 12.662 -31.728 -24.292 1.00 20.54 C ATOM 338 CG1 VAL A 21 13.192 -31.520 -25.702 1.00 1.10 C ATOM 339 CG2 VAL A 21 13.718 -31.367 -23.258 1.00 34.24 C ATOM 0 H VAL A 21 12.624 -29.212 -24.065 1.00 62.43 H new ATOM 0 HA VAL A 21 10.654 -31.154 -24.838 1.00 62.40 H new ATOM 0 HB VAL A 21 12.417 -32.783 -24.174 1.00 20.54 H new ATOM 0 HG11 VAL A 21 14.096 -32.112 -25.842 1.00 1.10 H new ATOM 0 HG12 VAL A 21 12.438 -31.833 -26.424 1.00 1.10 H new ATOM 0 HG13 VAL A 21 13.422 -30.465 -25.852 1.00 1.10 H new ATOM 0 HG21 VAL A 21 14.615 -31.961 -23.432 1.00 34.24 H new ATOM 0 HG22 VAL A 21 13.962 -30.308 -23.341 1.00 34.24 H new ATOM 0 HG23 VAL A 21 13.334 -31.573 -22.259 1.00 34.24 H new ATOM 349 N GLN A 22 9.958 -32.264 -22.655 1.00 62.43 N ATOM 350 CA GLN A 22 9.337 -32.690 -21.407 1.00 15.11 C ATOM 351 C GLN A 22 10.365 -33.320 -20.474 1.00 2.24 C ATOM 352 O GLN A 22 11.312 -33.968 -20.921 1.00 75.34 O ATOM 353 CB GLN A 22 8.209 -33.684 -21.687 1.00 75.34 C ATOM 354 CG GLN A 22 6.844 -33.031 -21.834 1.00 51.32 C ATOM 355 CD GLN A 22 6.096 -32.938 -20.519 1.00 25.44 C ATOM 356 OE1 GLN A 22 6.108 -33.874 -19.718 1.00 2.43 O ATOM 357 NE2 GLN A 22 5.441 -31.807 -20.288 1.00 52.10 N ATOM 0 H GLN A 22 9.686 -32.813 -23.471 1.00 62.43 H new ATOM 0 HA GLN A 22 8.922 -31.808 -20.918 1.00 15.11 H new ATOM 0 HB2 GLN A 22 8.439 -34.234 -22.599 1.00 75.34 H new ATOM 0 HB3 GLN A 22 8.169 -34.412 -20.877 1.00 75.34 H new ATOM 0 HG2 GLN A 22 6.967 -32.031 -22.249 1.00 51.32 H new ATOM 0 HG3 GLN A 22 6.248 -33.601 -22.547 1.00 51.32 H new ATOM 0 HE21 GLN A 22 5.458 -31.057 -20.979 1.00 52.10 H new ATOM 0 HE22 GLN A 22 4.921 -31.687 -19.419 1.00 52.10 H new ATOM 366 N THR A 23 10.174 -33.125 -19.172 1.00 44.44 N ATOM 367 CA THR A 23 11.086 -33.672 -18.176 1.00 10.13 C ATOM 368 C THR A 23 10.987 -35.192 -18.115 1.00 54.24 C ATOM 369 O THR A 23 9.928 -35.765 -18.372 1.00 31.53 O ATOM 370 CB THR A 23 10.801 -33.094 -16.776 1.00 60.24 C ATOM 371 OG1 THR A 23 9.580 -33.637 -16.262 1.00 22.35 O ATOM 372 CG2 THR A 23 10.706 -31.577 -16.827 1.00 14.24 C ATOM 0 H THR A 23 9.396 -32.592 -18.784 1.00 44.44 H new ATOM 0 HA THR A 23 12.093 -33.388 -18.481 1.00 10.13 H new ATOM 0 HB THR A 23 11.625 -33.369 -16.118 1.00 60.24 H new ATOM 0 HG1 THR A 23 9.406 -33.266 -15.372 1.00 22.35 H new ATOM 0 HG21 THR A 23 10.504 -31.191 -15.828 1.00 14.24 H new ATOM 0 HG22 THR A 23 11.647 -31.166 -17.192 1.00 14.24 H new ATOM 0 HG23 THR A 23 9.898 -31.285 -17.498 1.00 14.24 H new ATOM 380 N VAL A 24 12.096 -35.840 -17.774 1.00 50.22 N ATOM 381 CA VAL A 24 12.133 -37.294 -17.678 1.00 61.13 C ATOM 382 C VAL A 24 11.720 -37.764 -16.288 1.00 50.00 C ATOM 383 O VAL A 24 11.909 -37.055 -15.299 1.00 61.31 O ATOM 384 CB VAL A 24 13.537 -37.842 -17.997 1.00 72.03 C ATOM 385 CG1 VAL A 24 13.944 -37.473 -19.416 1.00 25.24 C ATOM 386 CG2 VAL A 24 14.552 -37.324 -16.990 1.00 41.21 C ATOM 0 H VAL A 24 12.981 -35.381 -17.560 1.00 50.22 H new ATOM 0 HA VAL A 24 11.425 -37.678 -18.413 1.00 61.13 H new ATOM 0 HB VAL A 24 13.510 -38.929 -17.924 1.00 72.03 H new ATOM 0 HG11 VAL A 24 14.938 -37.868 -19.624 1.00 25.24 H new ATOM 0 HG12 VAL A 24 13.230 -37.898 -20.121 1.00 25.24 H new ATOM 0 HG13 VAL A 24 13.956 -36.388 -19.521 1.00 25.24 H new ATOM 0 HG21 VAL A 24 15.538 -37.721 -17.230 1.00 41.21 H new ATOM 0 HG22 VAL A 24 14.580 -36.235 -17.029 1.00 41.21 H new ATOM 0 HG23 VAL A 24 14.266 -37.644 -15.988 1.00 41.21 H new ATOM 396 N LYS A 25 11.155 -38.965 -16.219 1.00 11.51 N ATOM 397 CA LYS A 25 10.716 -39.532 -14.950 1.00 33.13 C ATOM 398 C LYS A 25 11.668 -40.630 -14.486 1.00 51.20 C ATOM 399 O LYS A 25 12.446 -40.436 -13.551 1.00 74.42 O ATOM 400 CB LYS A 25 9.298 -40.094 -15.082 1.00 24.01 C ATOM 401 CG LYS A 25 8.498 -40.034 -13.793 1.00 33.23 C ATOM 402 CD LYS A 25 8.802 -41.220 -12.892 1.00 13.51 C ATOM 403 CE LYS A 25 7.871 -42.389 -13.176 1.00 45.23 C ATOM 404 NZ LYS A 25 8.404 -43.272 -14.250 1.00 75.35 N ATOM 0 H LYS A 25 10.991 -39.564 -17.028 1.00 11.51 H new ATOM 0 HA LYS A 25 10.717 -38.736 -14.205 1.00 33.13 H new ATOM 0 HB2 LYS A 25 8.767 -39.539 -15.856 1.00 24.01 H new ATOM 0 HB3 LYS A 25 9.356 -41.130 -15.416 1.00 24.01 H new ATOM 0 HG2 LYS A 25 8.725 -39.108 -13.266 1.00 33.23 H new ATOM 0 HG3 LYS A 25 7.433 -40.016 -14.025 1.00 33.23 H new ATOM 0 HD2 LYS A 25 9.836 -41.533 -13.038 1.00 13.51 H new ATOM 0 HD3 LYS A 25 8.704 -40.920 -11.849 1.00 13.51 H new ATOM 0 HE2 LYS A 25 7.729 -42.970 -12.265 1.00 45.23 H new ATOM 0 HE3 LYS A 25 6.892 -42.011 -13.469 1.00 45.23 H new ATOM 0 HZ1 LYS A 25 8.013 -44.229 -14.138 1.00 75.35 H new ATOM 0 HZ2 LYS A 25 8.130 -42.893 -15.179 1.00 75.35 H new ATOM 0 HZ3 LYS A 25 9.441 -43.311 -14.184 1.00 75.35 H new TER 418 LYS A 25