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+ -117:sc= 0.0764 (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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.42 K(o=-0.42,f=-2.3!) USER MOD Single : A 15 ASN : amide:sc= -0.0871 K(o=-0.087,f=-1.9!) USER MOD Single : A 18 GLN : amide:sc=-0.00951 K(o=-0.0095,f=-2.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.255 K(o=-0.26,f=-2.1!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= -0.323 (180deg=-1.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.068 6.029 -1.990 1.00 62.21 N ATOM 2 CA ALA A 1 2.695 5.716 -3.268 1.00 72.23 C ATOM 3 C ALA A 1 1.968 4.575 -3.971 1.00 74.44 C ATOM 4 O ALA A 1 1.167 3.867 -3.361 1.00 23.22 O ATOM 5 CB ALA A 1 4.161 5.364 -3.065 1.00 41.12 C ATOM 0 H1 ALA A 1 1.698 7.001 -2.013 1.00 62.21 H new ATOM 0 H2 ALA A 1 1.287 5.365 -1.815 1.00 62.21 H new ATOM 0 H3 ALA A 1 2.771 5.944 -1.228 1.00 62.21 H new ATOM 0 HA ALA A 1 2.630 6.600 -3.903 1.00 72.23 H new ATOM 0 HB1 ALA A 1 4.616 5.133 -4.028 1.00 41.12 H new ATOM 0 HB2 ALA A 1 4.679 6.210 -2.613 1.00 41.12 H new ATOM 0 HB3 ALA A 1 4.240 4.497 -2.409 1.00 41.12 H new ATOM 11 N MET A 2 2.251 4.402 -5.258 1.00 50.43 N ATOM 12 CA MET A 2 1.623 3.346 -6.044 1.00 4.11 C ATOM 13 C MET A 2 2.652 2.306 -6.476 1.00 31.44 C ATOM 14 O MET A 2 3.574 2.607 -7.233 1.00 61.04 O ATOM 15 CB MET A 2 0.932 3.938 -7.274 1.00 22.23 C ATOM 16 CG MET A 2 1.777 4.965 -8.010 1.00 15.42 C ATOM 17 SD MET A 2 1.154 5.319 -9.665 1.00 13.35 S ATOM 18 CE MET A 2 0.590 7.007 -9.460 1.00 73.02 C ATOM 0 H MET A 2 2.911 4.979 -5.779 1.00 50.43 H new ATOM 0 HA MET A 2 0.877 2.856 -5.418 1.00 4.11 H new ATOM 0 HB2 MET A 2 0.676 3.131 -7.960 1.00 22.23 H new ATOM 0 HB3 MET A 2 -0.004 4.403 -6.966 1.00 22.23 H new ATOM 0 HG2 MET A 2 1.805 5.888 -7.431 1.00 15.42 H new ATOM 0 HG3 MET A 2 2.802 4.602 -8.082 1.00 15.42 H new ATOM 0 HE1 MET A 2 0.176 7.369 -10.401 1.00 73.02 H new ATOM 0 HE2 MET A 2 -0.179 7.043 -8.688 1.00 73.02 H new ATOM 0 HE3 MET A 2 1.429 7.638 -9.166 1.00 73.02 H new ATOM 28 N VAL A 3 2.488 1.080 -5.988 1.00 74.23 N ATOM 29 CA VAL A 3 3.401 -0.005 -6.325 1.00 24.44 C ATOM 30 C VAL A 3 2.909 -0.781 -7.541 1.00 60.40 C ATOM 31 O VAL A 3 1.707 -0.868 -7.790 1.00 34.11 O ATOM 32 CB VAL A 3 3.575 -0.979 -5.144 1.00 20.20 C ATOM 33 CG1 VAL A 3 4.090 -0.244 -3.916 1.00 54.41 C ATOM 34 CG2 VAL A 3 2.263 -1.687 -4.841 1.00 23.43 C ATOM 0 H VAL A 3 1.731 0.814 -5.358 1.00 74.23 H new ATOM 0 HA VAL A 3 4.364 0.452 -6.555 1.00 24.44 H new ATOM 0 HB VAL A 3 4.313 -1.732 -5.422 1.00 20.20 H new ATOM 0 HG11 VAL A 3 4.206 -0.949 -3.092 1.00 54.41 H new ATOM 0 HG12 VAL A 3 5.054 0.212 -4.142 1.00 54.41 H new ATOM 0 HG13 VAL A 3 3.379 0.532 -3.632 1.00 54.41 H new ATOM 0 HG21 VAL A 3 2.404 -2.371 -4.004 1.00 23.43 H new ATOM 0 HG22 VAL A 3 1.503 -0.950 -4.583 1.00 23.43 H new ATOM 0 HG23 VAL A 3 1.941 -2.248 -5.718 1.00 23.43 H new ATOM 44 N SER A 4 3.847 -1.345 -8.296 1.00 13.01 N ATOM 45 CA SER A 4 3.509 -2.112 -9.489 1.00 53.23 C ATOM 46 C SER A 4 4.119 -3.509 -9.428 1.00 44.45 C ATOM 47 O SER A 4 4.801 -3.940 -10.358 1.00 1.14 O ATOM 48 CB SER A 4 3.996 -1.384 -10.744 1.00 33.12 C ATOM 49 OG SER A 4 5.218 -0.710 -10.500 1.00 62.22 O ATOM 0 H SER A 4 4.847 -1.285 -8.102 1.00 13.01 H new ATOM 0 HA SER A 4 2.424 -2.210 -9.533 1.00 53.23 H new ATOM 0 HB2 SER A 4 4.127 -2.100 -11.556 1.00 33.12 H new ATOM 0 HB3 SER A 4 3.241 -0.668 -11.069 1.00 33.12 H new ATOM 0 HG SER A 4 5.509 -0.254 -11.317 1.00 62.22 H new ATOM 55 N GLU A 5 3.869 -4.210 -8.327 1.00 50.21 N ATOM 56 CA GLU A 5 4.395 -5.558 -8.144 1.00 52.53 C ATOM 57 C GLU A 5 3.743 -6.533 -9.120 1.00 54.10 C ATOM 58 O GLU A 5 4.382 -7.469 -9.599 1.00 61.55 O ATOM 59 CB GLU A 5 4.166 -6.028 -6.706 1.00 55.44 C ATOM 60 CG GLU A 5 2.701 -6.232 -6.359 1.00 55.10 C ATOM 61 CD GLU A 5 2.439 -6.160 -4.867 1.00 41.11 C ATOM 62 OE1 GLU A 5 2.682 -5.088 -4.274 1.00 54.21 O ATOM 63 OE2 GLU A 5 1.993 -7.175 -4.293 1.00 12.33 O ATOM 0 H GLU A 5 3.306 -3.867 -7.549 1.00 50.21 H new ATOM 0 HA GLU A 5 5.466 -5.533 -8.344 1.00 52.53 H new ATOM 0 HB2 GLU A 5 4.702 -6.964 -6.549 1.00 55.44 H new ATOM 0 HB3 GLU A 5 4.595 -5.297 -6.021 1.00 55.44 H new ATOM 0 HG2 GLU A 5 2.103 -5.475 -6.866 1.00 55.10 H new ATOM 0 HG3 GLU A 5 2.374 -7.201 -6.735 1.00 55.10 H new ATOM 70 N PHE A 6 2.465 -6.306 -9.409 1.00 25.40 N ATOM 71 CA PHE A 6 1.725 -7.165 -10.326 1.00 21.31 C ATOM 72 C PHE A 6 1.951 -6.738 -11.773 1.00 60.23 C ATOM 73 O PHE A 6 1.942 -7.566 -12.686 1.00 5.15 O ATOM 74 CB PHE A 6 0.231 -7.128 -9.999 1.00 31.43 C ATOM 75 CG PHE A 6 -0.402 -5.788 -10.238 1.00 53.35 C ATOM 76 CD1 PHE A 6 -0.475 -4.849 -9.222 1.00 32.33 C ATOM 77 CD2 PHE A 6 -0.925 -5.466 -11.481 1.00 32.03 C ATOM 78 CE1 PHE A 6 -1.057 -3.614 -9.439 1.00 60.51 C ATOM 79 CE2 PHE A 6 -1.508 -4.233 -11.704 1.00 43.30 C ATOM 80 CZ PHE A 6 -1.575 -3.306 -10.682 1.00 22.32 C ATOM 0 H PHE A 6 1.921 -5.535 -9.021 1.00 25.40 H new ATOM 0 HA PHE A 6 2.091 -8.184 -10.205 1.00 21.31 H new ATOM 0 HB2 PHE A 6 -0.283 -7.876 -10.602 1.00 31.43 H new ATOM 0 HB3 PHE A 6 0.089 -7.407 -8.955 1.00 31.43 H new ATOM 0 HD1 PHE A 6 -0.072 -5.085 -8.248 1.00 32.33 H new ATOM 0 HD2 PHE A 6 -0.876 -6.187 -12.284 1.00 32.03 H new ATOM 0 HE1 PHE A 6 -1.107 -2.891 -8.638 1.00 60.51 H new ATOM 0 HE2 PHE A 6 -1.911 -3.994 -12.677 1.00 43.30 H new ATOM 0 HZ PHE A 6 -2.031 -2.342 -10.854 1.00 22.32 H new ATOM 90 N LEU A 7 2.152 -5.441 -11.976 1.00 44.13 N ATOM 91 CA LEU A 7 2.380 -4.902 -13.313 1.00 2.14 C ATOM 92 C LEU A 7 3.825 -5.123 -13.750 1.00 12.33 C ATOM 93 O LEU A 7 4.120 -5.192 -14.943 1.00 23.21 O ATOM 94 CB LEU A 7 2.048 -3.409 -13.345 1.00 70.13 C ATOM 95 CG LEU A 7 1.942 -2.775 -14.733 1.00 32.32 C ATOM 96 CD1 LEU A 7 3.325 -2.478 -15.291 1.00 12.41 C ATOM 97 CD2 LEU A 7 1.168 -3.684 -15.677 1.00 22.44 C ATOM 0 H LEU A 7 2.162 -4.743 -11.233 1.00 44.13 H new ATOM 0 HA LEU A 7 1.725 -5.429 -14.007 1.00 2.14 H new ATOM 0 HB2 LEU A 7 1.103 -3.256 -12.824 1.00 70.13 H new ATOM 0 HB3 LEU A 7 2.813 -2.875 -12.781 1.00 70.13 H new ATOM 0 HG LEU A 7 1.400 -1.834 -14.641 1.00 32.32 H new ATOM 0 HD11 LEU A 7 3.230 -2.027 -16.279 1.00 12.41 H new ATOM 0 HD12 LEU A 7 3.845 -1.788 -14.626 1.00 12.41 H new ATOM 0 HD13 LEU A 7 3.893 -3.405 -15.368 1.00 12.41 H new ATOM 0 HD21 LEU A 7 1.102 -3.217 -16.660 1.00 22.44 H new ATOM 0 HD22 LEU A 7 1.682 -4.641 -15.764 1.00 22.44 H new ATOM 0 HD23 LEU A 7 0.164 -3.846 -15.285 1.00 22.44 H new ATOM 109 N LYS A 8 4.722 -5.234 -12.776 1.00 33.32 N ATOM 110 CA LYS A 8 6.136 -5.451 -13.058 1.00 74.13 C ATOM 111 C LYS A 8 6.379 -6.871 -13.561 1.00 53.40 C ATOM 112 O LYS A 8 7.502 -7.230 -13.911 1.00 25.24 O ATOM 113 CB LYS A 8 6.973 -5.193 -11.804 1.00 10.43 C ATOM 114 CG LYS A 8 7.390 -3.741 -11.639 1.00 60.50 C ATOM 115 CD LYS A 8 8.591 -3.405 -12.506 1.00 43.43 C ATOM 116 CE LYS A 8 9.895 -3.805 -11.833 1.00 31.22 C ATOM 117 NZ LYS A 8 11.042 -3.777 -12.783 1.00 35.14 N ATOM 0 H LYS A 8 4.494 -5.177 -11.783 1.00 33.32 H new ATOM 0 HA LYS A 8 6.436 -4.751 -13.838 1.00 74.13 H new ATOM 0 HB2 LYS A 8 6.403 -5.500 -10.927 1.00 10.43 H new ATOM 0 HB3 LYS A 8 7.866 -5.817 -11.839 1.00 10.43 H new ATOM 0 HG2 LYS A 8 6.556 -3.090 -11.902 1.00 60.50 H new ATOM 0 HG3 LYS A 8 7.629 -3.546 -10.593 1.00 60.50 H new ATOM 0 HD2 LYS A 8 8.503 -3.917 -13.464 1.00 43.43 H new ATOM 0 HD3 LYS A 8 8.602 -2.335 -12.715 1.00 43.43 H new ATOM 0 HE2 LYS A 8 10.096 -3.130 -11.001 1.00 31.22 H new ATOM 0 HE3 LYS A 8 9.795 -4.806 -11.414 1.00 31.22 H new ATOM 0 HZ1 LYS A 8 11.912 -4.056 -12.285 1.00 35.14 H new ATOM 0 HZ2 LYS A 8 10.862 -4.440 -13.564 1.00 35.14 H new ATOM 0 HZ3 LYS A 8 11.154 -2.816 -13.164 1.00 35.14 H new ATOM 131 N GLN A 9 5.318 -7.671 -13.596 1.00 2.05 N ATOM 132 CA GLN A 9 5.418 -9.051 -14.057 1.00 12.34 C ATOM 133 C GLN A 9 4.288 -9.384 -15.026 1.00 2.43 C ATOM 134 O GLN A 9 4.458 -10.191 -15.938 1.00 63.43 O ATOM 135 CB GLN A 9 5.385 -10.012 -12.867 1.00 41.20 C ATOM 136 CG GLN A 9 3.993 -10.226 -12.296 1.00 13.43 C ATOM 137 CD GLN A 9 4.012 -10.530 -10.811 1.00 34.42 C ATOM 138 OE1 GLN A 9 4.851 -10.017 -10.071 1.00 24.33 O ATOM 139 NE2 GLN A 9 3.083 -11.369 -10.367 1.00 21.34 N ATOM 0 H GLN A 9 4.380 -7.388 -13.311 1.00 2.05 H new ATOM 0 HA GLN A 9 6.367 -9.165 -14.581 1.00 12.34 H new ATOM 0 HB2 GLN A 9 5.794 -10.974 -13.176 1.00 41.20 H new ATOM 0 HB3 GLN A 9 6.036 -9.627 -12.082 1.00 41.20 H new ATOM 0 HG2 GLN A 9 3.391 -9.335 -12.473 1.00 13.43 H new ATOM 0 HG3 GLN A 9 3.510 -11.047 -12.825 1.00 13.43 H new ATOM 0 HE21 GLN A 9 2.407 -11.771 -11.016 1.00 21.34 H new ATOM 0 HE22 GLN A 9 3.046 -11.611 -9.377 1.00 21.34 H new ATOM 148 N ALA A 10 3.135 -8.756 -14.821 1.00 11.05 N ATOM 149 CA ALA A 10 1.978 -8.985 -15.677 1.00 52.50 C ATOM 150 C ALA A 10 2.373 -8.969 -17.150 1.00 3.53 C ATOM 151 O ALA A 10 1.828 -9.721 -17.957 1.00 35.24 O ATOM 152 CB ALA A 10 0.905 -7.940 -15.405 1.00 64.12 C ATOM 0 H ALA A 10 2.977 -8.085 -14.069 1.00 11.05 H new ATOM 0 HA ALA A 10 1.576 -9.972 -15.446 1.00 52.50 H new ATOM 0 HB1 ALA A 10 0.047 -8.123 -16.051 1.00 64.12 H new ATOM 0 HB2 ALA A 10 0.594 -8.001 -14.362 1.00 64.12 H new ATOM 0 HB3 ALA A 10 1.305 -6.946 -15.606 1.00 64.12 H new ATOM 158 N TRP A 11 3.324 -8.107 -17.493 1.00 14.34 N ATOM 159 CA TRP A 11 3.791 -7.993 -18.870 1.00 2.35 C ATOM 160 C TRP A 11 5.060 -8.811 -19.083 1.00 11.10 C ATOM 161 O TRP A 11 5.352 -9.242 -20.199 1.00 11.13 O ATOM 162 CB TRP A 11 4.049 -6.527 -19.223 1.00 22.04 C ATOM 163 CG TRP A 11 2.810 -5.685 -19.204 1.00 53.43 C ATOM 164 CD1 TRP A 11 2.632 -4.503 -18.544 1.00 13.35 C ATOM 165 CD2 TRP A 11 1.576 -5.961 -19.876 1.00 33.14 C ATOM 166 NE1 TRP A 11 1.361 -4.028 -18.764 1.00 2.14 N ATOM 167 CE2 TRP A 11 0.694 -4.904 -19.578 1.00 53.32 C ATOM 168 CE3 TRP A 11 1.131 -6.998 -20.700 1.00 54.55 C ATOM 169 CZ2 TRP A 11 -0.606 -4.856 -20.076 1.00 64.33 C ATOM 170 CZ3 TRP A 11 -0.159 -6.949 -21.194 1.00 34.13 C ATOM 171 CH2 TRP A 11 -1.015 -5.884 -20.881 1.00 70.42 C ATOM 0 H TRP A 11 3.786 -7.477 -16.837 1.00 14.34 H new ATOM 0 HA TRP A 11 3.013 -8.386 -19.525 1.00 2.35 H new ATOM 0 HB2 TRP A 11 4.772 -6.113 -18.520 1.00 22.04 H new ATOM 0 HB3 TRP A 11 4.501 -6.473 -20.213 1.00 22.04 H new ATOM 0 HD1 TRP A 11 3.380 -4.013 -17.938 1.00 13.35 H new ATOM 0 HE1 TRP A 11 0.977 -3.163 -18.383 1.00 2.14 H new ATOM 0 HE3 TRP A 11 1.783 -7.823 -20.946 1.00 54.55 H new ATOM 0 HZ2 TRP A 11 -1.267 -4.037 -19.835 1.00 64.33 H new ATOM 0 HZ3 TRP A 11 -0.514 -7.745 -21.832 1.00 34.13 H new ATOM 0 HH2 TRP A 11 -2.017 -5.875 -21.283 1.00 70.42 H new ATOM 182 N PHE A 12 5.811 -9.022 -18.007 1.00 51.21 N ATOM 183 CA PHE A 12 7.050 -9.788 -18.078 1.00 35.24 C ATOM 184 C PHE A 12 6.925 -11.096 -17.302 1.00 33.14 C ATOM 185 O PHE A 12 6.867 -11.097 -16.072 1.00 22.14 O ATOM 186 CB PHE A 12 8.216 -8.965 -17.527 1.00 53.22 C ATOM 187 CG PHE A 12 8.010 -7.482 -17.644 1.00 42.53 C ATOM 188 CD1 PHE A 12 8.650 -6.756 -18.637 1.00 32.34 C ATOM 189 CD2 PHE A 12 7.178 -6.812 -16.762 1.00 32.34 C ATOM 190 CE1 PHE A 12 8.463 -5.391 -18.747 1.00 74.34 C ATOM 191 CE2 PHE A 12 6.986 -5.448 -16.868 1.00 4.32 C ATOM 192 CZ PHE A 12 7.630 -4.736 -17.861 1.00 65.11 C ATOM 0 H PHE A 12 5.583 -8.673 -17.076 1.00 51.21 H new ATOM 0 HA PHE A 12 7.243 -10.023 -19.125 1.00 35.24 H new ATOM 0 HB2 PHE A 12 8.368 -9.221 -16.478 1.00 53.22 H new ATOM 0 HB3 PHE A 12 9.127 -9.240 -18.058 1.00 53.22 H new ATOM 0 HD1 PHE A 12 9.302 -7.263 -19.333 1.00 32.34 H new ATOM 0 HD2 PHE A 12 6.673 -7.363 -15.982 1.00 32.34 H new ATOM 0 HE1 PHE A 12 8.968 -4.837 -19.525 1.00 74.34 H new ATOM 0 HE2 PHE A 12 6.333 -4.939 -16.175 1.00 4.32 H new ATOM 0 HZ PHE A 12 7.483 -3.669 -17.945 1.00 65.11 H new ATOM 202 N ILE A 13 6.883 -12.207 -18.029 1.00 72.03 N ATOM 203 CA ILE A 13 6.765 -13.521 -17.410 1.00 63.30 C ATOM 204 C ILE A 13 7.764 -14.504 -18.012 1.00 3.23 C ATOM 205 O ILE A 13 7.812 -14.689 -19.227 1.00 51.33 O ATOM 206 CB ILE A 13 5.343 -14.092 -17.566 1.00 64.11 C ATOM 207 CG1 ILE A 13 4.572 -13.312 -18.633 1.00 34.53 C ATOM 208 CG2 ILE A 13 4.607 -14.051 -16.235 1.00 41.24 C ATOM 209 CD1 ILE A 13 3.190 -13.865 -18.904 1.00 32.24 C ATOM 0 H ILE A 13 6.929 -12.223 -19.048 1.00 72.03 H new ATOM 0 HA ILE A 13 6.981 -13.390 -16.350 1.00 63.30 H new ATOM 0 HB ILE A 13 5.417 -15.132 -17.885 1.00 64.11 H new ATOM 0 HG12 ILE A 13 4.483 -12.272 -18.318 1.00 34.53 H new ATOM 0 HG13 ILE A 13 5.145 -13.317 -19.560 1.00 34.53 H new ATOM 0 HG21 ILE A 13 3.604 -14.458 -16.361 1.00 41.24 H new ATOM 0 HG22 ILE A 13 5.150 -14.646 -15.501 1.00 41.24 H new ATOM 0 HG23 ILE A 13 4.539 -13.020 -15.888 1.00 41.24 H new ATOM 0 HD11 ILE A 13 2.701 -13.263 -19.670 1.00 32.24 H new ATOM 0 HD12 ILE A 13 3.272 -14.896 -19.249 1.00 32.24 H new ATOM 0 HD13 ILE A 13 2.600 -13.835 -17.988 1.00 32.24 H new ATOM 221 N GLU A 14 8.559 -15.132 -17.151 1.00 64.35 N ATOM 222 CA GLU A 14 9.557 -16.097 -17.599 1.00 31.20 C ATOM 223 C GLU A 14 8.892 -17.383 -18.081 1.00 71.23 C ATOM 224 O GLU A 14 8.013 -17.928 -17.414 1.00 44.12 O ATOM 225 CB GLU A 14 10.539 -16.411 -16.468 1.00 53.11 C ATOM 226 CG GLU A 14 11.740 -17.228 -16.914 1.00 35.22 C ATOM 227 CD GLU A 14 12.892 -16.363 -17.385 1.00 1.43 C ATOM 228 OE1 GLU A 14 12.658 -15.170 -17.673 1.00 62.11 O ATOM 229 OE2 GLU A 14 14.027 -16.877 -17.465 1.00 71.02 O ATOM 0 H GLU A 14 8.532 -14.990 -16.141 1.00 64.35 H new ATOM 0 HA GLU A 14 10.103 -15.656 -18.433 1.00 31.20 H new ATOM 0 HB2 GLU A 14 10.889 -15.475 -16.031 1.00 53.11 H new ATOM 0 HB3 GLU A 14 10.013 -16.953 -15.682 1.00 53.11 H new ATOM 0 HG2 GLU A 14 12.075 -17.855 -16.088 1.00 35.22 H new ATOM 0 HG3 GLU A 14 11.440 -17.897 -17.720 1.00 35.22 H new ATOM 236 N ASN A 15 9.318 -17.862 -19.246 1.00 31.04 N ATOM 237 CA ASN A 15 8.763 -19.083 -19.819 1.00 25.12 C ATOM 238 C ASN A 15 9.711 -20.261 -19.611 1.00 11.34 C ATOM 239 O ASN A 15 9.886 -21.093 -20.500 1.00 30.24 O ATOM 240 CB ASN A 15 8.490 -18.892 -21.312 1.00 11.00 C ATOM 241 CG ASN A 15 7.215 -18.113 -21.571 1.00 73.31 C ATOM 242 OD1 ASN A 15 6.407 -17.905 -20.666 1.00 12.21 O ATOM 243 ND2 ASN A 15 7.028 -17.680 -22.812 1.00 44.53 N ATOM 0 H ASN A 15 10.045 -17.423 -19.811 1.00 31.04 H new ATOM 0 HA ASN A 15 7.824 -19.300 -19.309 1.00 25.12 H new ATOM 0 HB2 ASN A 15 9.331 -18.370 -21.769 1.00 11.00 H new ATOM 0 HB3 ASN A 15 8.421 -19.867 -21.794 1.00 11.00 H new ATOM 0 HD21 ASN A 15 6.188 -17.152 -23.047 1.00 44.53 H new ATOM 0 HD22 ASN A 15 7.725 -17.876 -23.531 1.00 44.53 H new ATOM 250 N GLU A 16 10.319 -20.323 -18.430 1.00 13.31 N ATOM 251 CA GLU A 16 11.248 -21.398 -18.106 1.00 24.34 C ATOM 252 C GLU A 16 10.518 -22.573 -17.461 1.00 71.03 C ATOM 253 O GLU A 16 10.839 -23.733 -17.719 1.00 13.32 O ATOM 254 CB GLU A 16 12.345 -20.889 -17.168 1.00 20.21 C ATOM 255 CG GLU A 16 13.631 -21.695 -17.241 1.00 42.15 C ATOM 256 CD GLU A 16 14.239 -21.699 -18.631 1.00 14.31 C ATOM 257 OE1 GLU A 16 14.682 -20.624 -19.087 1.00 11.22 O ATOM 258 OE2 GLU A 16 14.270 -22.776 -19.262 1.00 44.41 O ATOM 0 H GLU A 16 10.185 -19.642 -17.683 1.00 13.31 H new ATOM 0 HA GLU A 16 11.704 -21.741 -19.035 1.00 24.34 H new ATOM 0 HB2 GLU A 16 12.564 -19.849 -17.409 1.00 20.21 H new ATOM 0 HB3 GLU A 16 11.973 -20.907 -16.144 1.00 20.21 H new ATOM 0 HG2 GLU A 16 14.353 -21.286 -16.534 1.00 42.15 H new ATOM 0 HG3 GLU A 16 13.430 -22.721 -16.933 1.00 42.15 H new ATOM 265 N GLU A 17 9.535 -22.263 -16.622 1.00 12.50 N ATOM 266 CA GLU A 17 8.760 -23.292 -15.940 1.00 30.33 C ATOM 267 C GLU A 17 7.425 -23.524 -16.642 1.00 1.40 C ATOM 268 O GLU A 17 6.412 -23.791 -15.997 1.00 73.11 O ATOM 269 CB GLU A 17 8.520 -22.898 -14.481 1.00 33.52 C ATOM 270 CG GLU A 17 8.246 -24.082 -13.568 1.00 52.10 C ATOM 271 CD GLU A 17 7.469 -23.693 -12.325 1.00 41.32 C ATOM 272 OE1 GLU A 17 7.970 -23.946 -11.210 1.00 21.34 O ATOM 273 OE2 GLU A 17 6.361 -23.135 -12.468 1.00 21.02 O ATOM 0 H GLU A 17 9.257 -21.308 -16.398 1.00 12.50 H new ATOM 0 HA GLU A 17 9.332 -24.220 -15.969 1.00 30.33 H new ATOM 0 HB2 GLU A 17 9.392 -22.359 -14.111 1.00 33.52 H new ATOM 0 HB3 GLU A 17 7.676 -22.210 -14.433 1.00 33.52 H new ATOM 0 HG2 GLU A 17 7.688 -24.839 -14.119 1.00 52.10 H new ATOM 0 HG3 GLU A 17 9.192 -24.535 -13.273 1.00 52.10 H new ATOM 280 N GLN A 18 7.434 -23.418 -17.967 1.00 0.22 N ATOM 281 CA GLN A 18 6.224 -23.614 -18.757 1.00 21.05 C ATOM 282 C GLN A 18 5.917 -25.099 -18.923 1.00 3.34 C ATOM 283 O GLN A 18 6.826 -25.921 -19.035 1.00 42.54 O ATOM 284 CB GLN A 18 6.373 -22.955 -20.129 1.00 61.30 C ATOM 285 CG GLN A 18 5.558 -21.681 -20.284 1.00 23.20 C ATOM 286 CD GLN A 18 4.089 -21.955 -20.535 1.00 34.30 C ATOM 287 OE1 GLN A 18 3.419 -22.602 -19.729 1.00 3.24 O ATOM 288 NE2 GLN A 18 3.578 -21.464 -21.658 1.00 13.53 N ATOM 0 H GLN A 18 8.265 -23.198 -18.516 1.00 0.22 H new ATOM 0 HA GLN A 18 5.394 -23.147 -18.226 1.00 21.05 H new ATOM 0 HB2 GLN A 18 7.425 -22.727 -20.301 1.00 61.30 H new ATOM 0 HB3 GLN A 18 6.071 -23.665 -20.899 1.00 61.30 H new ATOM 0 HG2 GLN A 18 5.662 -21.076 -19.383 1.00 23.20 H new ATOM 0 HG3 GLN A 18 5.961 -21.095 -21.110 1.00 23.20 H new ATOM 0 HE21 GLN A 18 4.169 -20.933 -22.298 1.00 13.53 H new ATOM 0 HE22 GLN A 18 2.594 -21.617 -21.881 1.00 13.53 H new ATOM 297 N GLU A 19 4.631 -25.434 -18.936 1.00 61.43 N ATOM 298 CA GLU A 19 4.206 -26.821 -19.087 1.00 53.14 C ATOM 299 C GLU A 19 4.628 -27.375 -20.445 1.00 43.21 C ATOM 300 O GLU A 19 4.307 -26.804 -21.488 1.00 4.12 O ATOM 301 CB GLU A 19 2.688 -26.932 -18.929 1.00 31.20 C ATOM 302 CG GLU A 19 2.166 -26.336 -17.632 1.00 70.52 C ATOM 303 CD GLU A 19 2.800 -26.964 -16.406 1.00 13.54 C ATOM 304 OE1 GLU A 19 2.187 -27.886 -15.828 1.00 61.22 O ATOM 305 OE2 GLU A 19 3.907 -26.532 -16.023 1.00 21.00 O ATOM 0 H GLU A 19 3.866 -24.765 -18.844 1.00 61.43 H new ATOM 0 HA GLU A 19 4.690 -27.409 -18.307 1.00 53.14 H new ATOM 0 HB2 GLU A 19 2.206 -26.431 -19.769 1.00 31.20 H new ATOM 0 HB3 GLU A 19 2.402 -27.983 -18.977 1.00 31.20 H new ATOM 0 HG2 GLU A 19 2.357 -25.263 -17.626 1.00 70.52 H new ATOM 0 HG3 GLU A 19 1.085 -26.467 -17.585 1.00 70.52 H new ATOM 312 N TYR A 20 5.350 -28.490 -20.424 1.00 2.53 N ATOM 313 CA TYR A 20 5.820 -29.120 -21.652 1.00 11.41 C ATOM 314 C TYR A 20 6.140 -30.593 -21.420 1.00 72.33 C ATOM 315 O TYR A 20 6.719 -30.962 -20.398 1.00 51.14 O ATOM 316 CB TYR A 20 7.058 -28.394 -22.181 1.00 25.34 C ATOM 317 CG TYR A 20 6.737 -27.247 -23.111 1.00 41.04 C ATOM 318 CD1 TYR A 20 5.965 -27.446 -24.250 1.00 1.44 C ATOM 319 CD2 TYR A 20 7.206 -25.965 -22.854 1.00 11.25 C ATOM 320 CE1 TYR A 20 5.669 -26.401 -25.103 1.00 44.54 C ATOM 321 CE2 TYR A 20 6.914 -24.914 -23.701 1.00 11.41 C ATOM 322 CZ TYR A 20 6.146 -25.136 -24.825 1.00 34.55 C ATOM 323 OH TYR A 20 5.854 -24.092 -25.672 1.00 32.22 O ATOM 0 H TYR A 20 5.623 -28.976 -19.570 1.00 2.53 H new ATOM 0 HA TYR A 20 5.024 -29.052 -22.393 1.00 11.41 H new ATOM 0 HB2 TYR A 20 7.635 -28.016 -21.337 1.00 25.34 H new ATOM 0 HB3 TYR A 20 7.692 -29.109 -22.705 1.00 25.34 H new ATOM 0 HD1 TYR A 20 5.590 -28.434 -24.471 1.00 1.44 H new ATOM 0 HD2 TYR A 20 7.810 -25.787 -21.976 1.00 11.25 H new ATOM 0 HE1 TYR A 20 5.067 -26.573 -25.983 1.00 44.54 H new ATOM 0 HE2 TYR A 20 7.285 -23.923 -23.484 1.00 11.41 H new ATOM 0 HH TYR A 20 6.264 -23.270 -25.331 1.00 32.22 H new ATOM 333 N VAL A 21 5.759 -31.432 -22.378 1.00 74.52 N ATOM 334 CA VAL A 21 6.006 -32.866 -22.281 1.00 75.13 C ATOM 335 C VAL A 21 7.424 -33.210 -22.722 1.00 31.54 C ATOM 336 O VAL A 21 7.940 -32.643 -23.684 1.00 73.44 O ATOM 337 CB VAL A 21 5.006 -33.667 -23.136 1.00 54.15 C ATOM 338 CG1 VAL A 21 3.593 -33.511 -22.594 1.00 3.54 C ATOM 339 CG2 VAL A 21 5.078 -33.228 -24.591 1.00 41.11 C ATOM 0 H VAL A 21 5.278 -31.144 -23.230 1.00 74.52 H new ATOM 0 HA VAL A 21 5.878 -33.139 -21.234 1.00 75.13 H new ATOM 0 HB VAL A 21 5.275 -34.722 -23.084 1.00 54.15 H new ATOM 0 HG11 VAL A 21 2.901 -34.084 -23.211 1.00 3.54 H new ATOM 0 HG12 VAL A 21 3.554 -33.878 -21.569 1.00 3.54 H new ATOM 0 HG13 VAL A 21 3.310 -32.459 -22.613 1.00 3.54 H new ATOM 0 HG21 VAL A 21 4.365 -33.804 -25.181 1.00 41.11 H new ATOM 0 HG22 VAL A 21 4.836 -32.168 -24.664 1.00 41.11 H new ATOM 0 HG23 VAL A 21 6.085 -33.397 -24.973 1.00 41.11 H new ATOM 349 N GLN A 22 8.048 -34.144 -22.010 1.00 43.53 N ATOM 350 CA GLN A 22 9.408 -34.563 -22.328 1.00 60.32 C ATOM 351 C GLN A 22 9.407 -35.895 -23.072 1.00 32.14 C ATOM 352 O GLN A 22 8.735 -36.844 -22.667 1.00 31.44 O ATOM 353 CB GLN A 22 10.240 -34.680 -21.050 1.00 43.11 C ATOM 354 CG GLN A 22 9.582 -35.523 -19.970 1.00 71.11 C ATOM 355 CD GLN A 22 8.701 -34.705 -19.047 1.00 52.30 C ATOM 356 OE1 GLN A 22 7.474 -34.756 -19.135 1.00 34.05 O ATOM 357 NE2 GLN A 22 9.323 -33.944 -18.155 1.00 5.43 N ATOM 0 H GLN A 22 7.634 -34.624 -21.211 1.00 43.53 H new ATOM 0 HA GLN A 22 9.853 -33.807 -22.975 1.00 60.32 H new ATOM 0 HB2 GLN A 22 11.210 -35.113 -21.296 1.00 43.11 H new ATOM 0 HB3 GLN A 22 10.427 -33.681 -20.656 1.00 43.11 H new ATOM 0 HG2 GLN A 22 8.984 -36.305 -20.439 1.00 71.11 H new ATOM 0 HG3 GLN A 22 10.354 -36.021 -19.383 1.00 71.11 H new ATOM 0 HE21 GLN A 22 10.342 -33.932 -18.117 1.00 5.43 H new ATOM 0 HE22 GLN A 22 8.782 -33.371 -17.507 1.00 5.43 H new ATOM 366 N THR A 23 10.164 -35.959 -24.163 1.00 12.03 N ATOM 367 CA THR A 23 10.249 -37.174 -24.964 1.00 10.53 C ATOM 368 C THR A 23 11.584 -37.878 -24.754 1.00 22.34 C ATOM 369 O THR A 23 12.636 -37.239 -24.713 1.00 15.11 O ATOM 370 CB THR A 23 10.072 -36.871 -26.464 1.00 13.24 C ATOM 371 OG1 THR A 23 11.207 -36.150 -26.956 1.00 23.54 O ATOM 372 CG2 THR A 23 8.807 -36.061 -26.706 1.00 50.04 C ATOM 0 H THR A 23 10.727 -35.183 -24.512 1.00 12.03 H new ATOM 0 HA THR A 23 9.441 -37.827 -24.635 1.00 10.53 H new ATOM 0 HB THR A 23 9.986 -37.819 -26.996 1.00 13.24 H new ATOM 0 HG1 THR A 23 11.087 -35.963 -27.910 1.00 23.54 H new ATOM 0 HG21 THR A 23 8.703 -35.859 -27.772 1.00 50.04 H new ATOM 0 HG22 THR A 23 7.942 -36.625 -26.357 1.00 50.04 H new ATOM 0 HG23 THR A 23 8.869 -35.118 -26.162 1.00 50.04 H new ATOM 380 N VAL A 24 11.536 -39.200 -24.621 1.00 21.10 N ATOM 381 CA VAL A 24 12.743 -39.992 -24.417 1.00 31.32 C ATOM 382 C VAL A 24 13.447 -40.272 -25.740 1.00 4.43 C ATOM 383 O VAL A 24 12.803 -40.499 -26.764 1.00 34.45 O ATOM 384 CB VAL A 24 12.425 -41.331 -23.724 1.00 40.05 C ATOM 385 CG1 VAL A 24 11.593 -42.220 -24.636 1.00 51.44 C ATOM 386 CG2 VAL A 24 13.709 -42.033 -23.309 1.00 32.33 C ATOM 0 H VAL A 24 10.674 -39.745 -24.651 1.00 21.10 H new ATOM 0 HA VAL A 24 13.401 -39.406 -23.775 1.00 31.32 H new ATOM 0 HB VAL A 24 11.842 -41.126 -22.826 1.00 40.05 H new ATOM 0 HG11 VAL A 24 11.378 -43.161 -24.130 1.00 51.44 H new ATOM 0 HG12 VAL A 24 10.657 -41.717 -24.879 1.00 51.44 H new ATOM 0 HG13 VAL A 24 12.147 -42.420 -25.553 1.00 51.44 H new ATOM 0 HG21 VAL A 24 13.466 -42.977 -22.821 1.00 32.33 H new ATOM 0 HG22 VAL A 24 14.319 -42.227 -24.191 1.00 32.33 H new ATOM 0 HG23 VAL A 24 14.263 -41.399 -22.617 1.00 32.33 H new ATOM 396 N LYS A 25 14.776 -40.253 -25.712 1.00 14.13 N ATOM 397 CA LYS A 25 15.570 -40.506 -26.908 1.00 2.21 C ATOM 398 C LYS A 25 16.407 -41.771 -26.747 1.00 45.35 C ATOM 399 O LYS A 25 17.263 -41.853 -25.865 1.00 74.14 O ATOM 400 CB LYS A 25 16.482 -39.312 -27.202 1.00 34.04 C ATOM 401 CG LYS A 25 15.728 -38.053 -27.592 1.00 55.24 C ATOM 402 CD LYS A 25 15.493 -37.986 -29.092 1.00 72.32 C ATOM 403 CE LYS A 25 16.672 -37.352 -29.813 1.00 41.43 C ATOM 404 NZ LYS A 25 17.717 -38.355 -30.157 1.00 61.14 N ATOM 0 H LYS A 25 15.325 -40.065 -24.873 1.00 14.13 H new ATOM 0 HA LYS A 25 14.886 -40.648 -27.745 1.00 2.21 H new ATOM 0 HB2 LYS A 25 17.089 -39.104 -26.321 1.00 34.04 H new ATOM 0 HB3 LYS A 25 17.168 -39.579 -28.006 1.00 34.04 H new ATOM 0 HG2 LYS A 25 14.771 -38.025 -27.071 1.00 55.24 H new ATOM 0 HG3 LYS A 25 16.291 -37.176 -27.271 1.00 55.24 H new ATOM 0 HD2 LYS A 25 15.325 -38.991 -29.480 1.00 72.32 H new ATOM 0 HD3 LYS A 25 14.589 -37.411 -29.294 1.00 72.32 H new ATOM 0 HE2 LYS A 25 16.322 -36.866 -30.724 1.00 41.43 H new ATOM 0 HE3 LYS A 25 17.107 -36.575 -29.184 1.00 41.43 H new ATOM 0 HZ1 LYS A 25 18.222 -38.050 -31.013 1.00 61.14 H new ATOM 0 HZ2 LYS A 25 18.390 -38.439 -29.369 1.00 61.14 H new ATOM 0 HZ3 LYS A 25 17.269 -39.278 -30.329 1.00 61.14 H new TER 418 LYS A 25