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+ -121:sc= 0.103 (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= -0.233 K(o=-0.23,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= -0.266 K(o=-0.27,f=-2.9!) USER MOD Single : A 18 GLN : amide:sc= -0.383 K(o=-0.38,f=-3.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0149 X(o=-0.015,f=-0.034) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -0.0358 (180deg=-0.253) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.350 5.514 -2.113 1.00 74.41 N ATOM 2 CA ALA A 1 4.841 5.346 -3.475 1.00 61.00 C ATOM 3 C ALA A 1 3.951 4.393 -4.266 1.00 43.44 C ATOM 4 O ALA A 1 2.975 3.860 -3.740 1.00 62.23 O ATOM 5 CB ALA A 1 6.276 4.841 -3.460 1.00 22.22 C ATOM 0 H1 ALA A 1 4.142 6.518 -1.940 1.00 74.41 H new ATOM 0 H2 ALA A 1 3.483 4.954 -1.985 1.00 74.41 H new ATOM 0 H3 ALA A 1 5.074 5.190 -1.441 1.00 74.41 H new ATOM 0 HA ALA A 1 4.815 6.318 -3.967 1.00 61.00 H new ATOM 0 HB1 ALA A 1 6.630 4.720 -4.484 1.00 22.22 H new ATOM 0 HB2 ALA A 1 6.909 5.560 -2.940 1.00 22.22 H new ATOM 0 HB3 ALA A 1 6.318 3.881 -2.946 1.00 22.22 H new ATOM 11 N MET A 2 4.295 4.185 -5.533 1.00 53.43 N ATOM 12 CA MET A 2 3.526 3.296 -6.397 1.00 3.32 C ATOM 13 C MET A 2 4.336 2.055 -6.758 1.00 3.13 C ATOM 14 O MET A 2 5.344 2.142 -7.459 1.00 63.31 O ATOM 15 CB MET A 2 3.100 4.030 -7.670 1.00 63.42 C ATOM 16 CG MET A 2 2.382 5.342 -7.404 1.00 14.21 C ATOM 17 SD MET A 2 0.982 5.605 -8.510 1.00 60.40 S ATOM 18 CE MET A 2 -0.017 6.725 -7.533 1.00 4.23 C ATOM 0 H MET A 2 5.100 4.619 -5.984 1.00 53.43 H new ATOM 0 HA MET A 2 2.636 2.981 -5.853 1.00 3.32 H new ATOM 0 HB2 MET A 2 3.982 4.225 -8.279 1.00 63.42 H new ATOM 0 HB3 MET A 2 2.448 3.380 -8.253 1.00 63.42 H new ATOM 0 HG2 MET A 2 2.032 5.357 -6.372 1.00 14.21 H new ATOM 0 HG3 MET A 2 3.087 6.166 -7.514 1.00 14.21 H new ATOM 0 HE1 MET A 2 -0.922 6.981 -8.085 1.00 4.23 H new ATOM 0 HE2 MET A 2 -0.289 6.244 -6.593 1.00 4.23 H new ATOM 0 HE3 MET A 2 0.551 7.632 -7.326 1.00 4.23 H new ATOM 28 N VAL A 3 3.889 0.901 -6.274 1.00 22.44 N ATOM 29 CA VAL A 3 4.572 -0.358 -6.546 1.00 22.40 C ATOM 30 C VAL A 3 4.049 -1.002 -7.825 1.00 40.12 C ATOM 31 O VAL A 3 2.861 -0.915 -8.135 1.00 32.32 O ATOM 32 CB VAL A 3 4.406 -1.351 -5.380 1.00 11.11 C ATOM 33 CG1 VAL A 3 4.977 -0.767 -4.096 1.00 72.54 C ATOM 34 CG2 VAL A 3 2.941 -1.722 -5.201 1.00 45.05 C ATOM 0 H VAL A 3 3.057 0.812 -5.691 1.00 22.44 H new ATOM 0 HA VAL A 3 5.630 -0.124 -6.666 1.00 22.40 H new ATOM 0 HB VAL A 3 4.961 -2.259 -5.617 1.00 11.11 H new ATOM 0 HG11 VAL A 3 4.851 -1.482 -3.283 1.00 72.54 H new ATOM 0 HG12 VAL A 3 6.038 -0.556 -4.232 1.00 72.54 H new ATOM 0 HG13 VAL A 3 4.452 0.156 -3.851 1.00 72.54 H new ATOM 0 HG21 VAL A 3 2.842 -2.424 -4.373 1.00 45.05 H new ATOM 0 HG22 VAL A 3 2.362 -0.824 -4.986 1.00 45.05 H new ATOM 0 HG23 VAL A 3 2.568 -2.184 -6.115 1.00 45.05 H new ATOM 44 N SER A 4 4.944 -1.648 -8.565 1.00 64.11 N ATOM 45 CA SER A 4 4.574 -2.304 -9.814 1.00 30.25 C ATOM 46 C SER A 4 4.805 -3.810 -9.725 1.00 42.34 C ATOM 47 O SER A 4 5.469 -4.397 -10.579 1.00 55.03 O ATOM 48 CB SER A 4 5.376 -1.721 -10.978 1.00 41.14 C ATOM 49 OG SER A 4 6.688 -1.373 -10.571 1.00 30.23 O ATOM 0 H SER A 4 5.931 -1.731 -8.321 1.00 64.11 H new ATOM 0 HA SER A 4 3.513 -2.126 -9.989 1.00 30.25 H new ATOM 0 HB2 SER A 4 5.424 -2.447 -11.790 1.00 41.14 H new ATOM 0 HB3 SER A 4 4.867 -0.840 -11.369 1.00 41.14 H new ATOM 0 HG SER A 4 7.180 -1.004 -11.334 1.00 30.23 H new ATOM 55 N GLU A 5 4.253 -4.427 -8.686 1.00 34.22 N ATOM 56 CA GLU A 5 4.399 -5.864 -8.485 1.00 63.03 C ATOM 57 C GLU A 5 3.651 -6.643 -9.563 1.00 52.01 C ATOM 58 O GLU A 5 4.091 -7.710 -9.993 1.00 10.44 O ATOM 59 CB GLU A 5 3.884 -6.263 -7.101 1.00 71.51 C ATOM 60 CG GLU A 5 2.418 -5.930 -6.878 1.00 4.03 C ATOM 61 CD GLU A 5 1.973 -6.187 -5.451 1.00 55.23 C ATOM 62 OE1 GLU A 5 2.721 -6.856 -4.708 1.00 14.10 O ATOM 63 OE2 GLU A 5 0.876 -5.719 -5.078 1.00 64.45 O ATOM 0 H GLU A 5 3.701 -3.955 -7.970 1.00 34.22 H new ATOM 0 HA GLU A 5 5.459 -6.109 -8.554 1.00 63.03 H new ATOM 0 HB2 GLU A 5 4.030 -7.334 -6.963 1.00 71.51 H new ATOM 0 HB3 GLU A 5 4.482 -5.760 -6.341 1.00 71.51 H new ATOM 0 HG2 GLU A 5 2.245 -4.883 -7.126 1.00 4.03 H new ATOM 0 HG3 GLU A 5 1.807 -6.523 -7.558 1.00 4.03 H new ATOM 70 N PHE A 6 2.516 -6.102 -9.995 1.00 64.43 N ATOM 71 CA PHE A 6 1.705 -6.746 -11.022 1.00 31.54 C ATOM 72 C PHE A 6 2.208 -6.389 -12.417 1.00 5.01 C ATOM 73 O PHE A 6 2.106 -7.187 -13.350 1.00 2.13 O ATOM 74 CB PHE A 6 0.239 -6.335 -10.875 1.00 54.33 C ATOM 75 CG PHE A 6 0.012 -4.858 -11.034 1.00 32.43 C ATOM 76 CD1 PHE A 6 -0.187 -4.305 -12.288 1.00 75.44 C ATOM 77 CD2 PHE A 6 -0.001 -4.024 -9.928 1.00 14.41 C ATOM 78 CE1 PHE A 6 -0.397 -2.947 -12.438 1.00 22.33 C ATOM 79 CE2 PHE A 6 -0.211 -2.665 -10.071 1.00 43.10 C ATOM 80 CZ PHE A 6 -0.407 -2.126 -11.327 1.00 54.05 C ATOM 0 H PHE A 6 2.137 -5.220 -9.650 1.00 64.43 H new ATOM 0 HA PHE A 6 1.788 -7.825 -10.891 1.00 31.54 H new ATOM 0 HB2 PHE A 6 -0.356 -6.868 -11.617 1.00 54.33 H new ATOM 0 HB3 PHE A 6 -0.121 -6.646 -9.894 1.00 54.33 H new ATOM 0 HD1 PHE A 6 -0.178 -4.943 -13.160 1.00 75.44 H new ATOM 0 HD2 PHE A 6 0.155 -4.440 -8.943 1.00 14.41 H new ATOM 0 HE1 PHE A 6 -0.553 -2.529 -13.421 1.00 22.33 H new ATOM 0 HE2 PHE A 6 -0.222 -2.025 -9.201 1.00 43.10 H new ATOM 0 HZ PHE A 6 -0.568 -1.064 -11.441 1.00 54.05 H new ATOM 90 N LEU A 7 2.752 -5.184 -12.552 1.00 71.44 N ATOM 91 CA LEU A 7 3.272 -4.719 -13.834 1.00 34.33 C ATOM 92 C LEU A 7 4.659 -5.295 -14.100 1.00 10.42 C ATOM 93 O LEU A 7 5.075 -5.433 -15.250 1.00 65.41 O ATOM 94 CB LEU A 7 3.327 -3.191 -13.859 1.00 45.21 C ATOM 95 CG LEU A 7 3.550 -2.550 -15.229 1.00 63.05 C ATOM 96 CD1 LEU A 7 5.021 -2.608 -15.613 1.00 73.43 C ATOM 97 CD2 LEU A 7 2.694 -3.236 -16.284 1.00 42.44 C ATOM 0 H LEU A 7 2.844 -4.512 -11.790 1.00 71.44 H new ATOM 0 HA LEU A 7 2.600 -5.065 -14.619 1.00 34.33 H new ATOM 0 HB2 LEU A 7 2.393 -2.807 -13.448 1.00 45.21 H new ATOM 0 HB3 LEU A 7 4.126 -2.865 -13.193 1.00 45.21 H new ATOM 0 HG LEU A 7 3.252 -1.503 -15.172 1.00 63.05 H new ATOM 0 HD11 LEU A 7 5.160 -2.147 -16.591 1.00 73.43 H new ATOM 0 HD12 LEU A 7 5.612 -2.071 -14.871 1.00 73.43 H new ATOM 0 HD13 LEU A 7 5.346 -3.648 -15.652 1.00 73.43 H new ATOM 0 HD21 LEU A 7 2.865 -2.767 -17.253 1.00 42.44 H new ATOM 0 HD22 LEU A 7 2.961 -4.291 -16.339 1.00 42.44 H new ATOM 0 HD23 LEU A 7 1.642 -3.142 -16.016 1.00 42.44 H new ATOM 109 N LYS A 8 5.370 -5.630 -13.029 1.00 21.23 N ATOM 110 CA LYS A 8 6.710 -6.194 -13.145 1.00 75.40 C ATOM 111 C LYS A 8 6.653 -7.628 -13.664 1.00 0.24 C ATOM 112 O LYS A 8 7.687 -8.257 -13.887 1.00 32.14 O ATOM 113 CB LYS A 8 7.420 -6.159 -11.790 1.00 13.41 C ATOM 114 CG LYS A 8 8.165 -4.861 -11.528 1.00 34.24 C ATOM 115 CD LYS A 8 9.579 -4.909 -12.080 1.00 24.11 C ATOM 116 CE LYS A 8 9.622 -4.488 -13.541 1.00 0.43 C ATOM 117 NZ LYS A 8 10.924 -3.859 -13.899 1.00 15.22 N ATOM 0 H LYS A 8 5.041 -5.521 -12.070 1.00 21.23 H new ATOM 0 HA LYS A 8 7.271 -5.590 -13.858 1.00 75.40 H new ATOM 0 HB2 LYS A 8 6.685 -6.312 -11.000 1.00 13.41 H new ATOM 0 HB3 LYS A 8 8.124 -6.990 -11.736 1.00 13.41 H new ATOM 0 HG2 LYS A 8 7.624 -4.032 -11.983 1.00 34.24 H new ATOM 0 HG3 LYS A 8 8.198 -4.670 -10.455 1.00 34.24 H new ATOM 0 HD2 LYS A 8 10.222 -4.254 -11.493 1.00 24.11 H new ATOM 0 HD3 LYS A 8 9.976 -5.919 -11.980 1.00 24.11 H new ATOM 0 HE2 LYS A 8 9.453 -5.358 -14.175 1.00 0.43 H new ATOM 0 HE3 LYS A 8 8.812 -3.786 -13.741 1.00 0.43 H new ATOM 0 HZ1 LYS A 8 10.913 -3.586 -14.903 1.00 15.22 H new ATOM 0 HZ2 LYS A 8 11.074 -3.014 -13.312 1.00 15.22 H new ATOM 0 HZ3 LYS A 8 11.695 -4.537 -13.733 1.00 15.22 H new ATOM 131 N GLN A 9 5.440 -8.136 -13.854 1.00 52.12 N ATOM 132 CA GLN A 9 5.250 -9.495 -14.347 1.00 42.15 C ATOM 133 C GLN A 9 4.200 -9.531 -15.453 1.00 21.31 C ATOM 134 O GLN A 9 4.275 -10.352 -16.367 1.00 21.03 O ATOM 135 CB GLN A 9 4.836 -10.422 -13.204 1.00 30.15 C ATOM 136 CG GLN A 9 3.376 -10.280 -12.803 1.00 43.04 C ATOM 137 CD GLN A 9 3.141 -10.581 -11.336 1.00 63.34 C ATOM 138 OE1 GLN A 9 4.021 -10.375 -10.500 1.00 12.33 O ATOM 139 NE2 GLN A 9 1.950 -11.073 -11.016 1.00 51.51 N ATOM 0 H GLN A 9 4.574 -7.627 -13.674 1.00 52.12 H new ATOM 0 HA GLN A 9 6.198 -9.840 -14.760 1.00 42.15 H new ATOM 0 HB2 GLN A 9 5.024 -11.454 -13.498 1.00 30.15 H new ATOM 0 HB3 GLN A 9 5.464 -10.218 -12.337 1.00 30.15 H new ATOM 0 HG2 GLN A 9 3.041 -9.266 -13.020 1.00 43.04 H new ATOM 0 HG3 GLN A 9 2.770 -10.953 -13.410 1.00 43.04 H new ATOM 0 HE21 GLN A 9 1.250 -11.228 -11.742 1.00 51.51 H new ATOM 0 HE22 GLN A 9 1.735 -11.296 -10.044 1.00 51.51 H new ATOM 148 N ALA A 10 3.222 -8.636 -15.362 1.00 73.45 N ATOM 149 CA ALA A 10 2.157 -8.565 -16.356 1.00 24.32 C ATOM 150 C ALA A 10 2.720 -8.649 -17.771 1.00 22.15 C ATOM 151 O ALA A 10 2.107 -9.241 -18.659 1.00 15.24 O ATOM 152 CB ALA A 10 1.356 -7.284 -16.180 1.00 31.04 C ATOM 0 H ALA A 10 3.145 -7.950 -14.611 1.00 73.45 H new ATOM 0 HA ALA A 10 1.495 -9.418 -16.205 1.00 24.32 H new ATOM 0 HB1 ALA A 10 0.565 -7.244 -16.928 1.00 31.04 H new ATOM 0 HB2 ALA A 10 0.915 -7.265 -15.184 1.00 31.04 H new ATOM 0 HB3 ALA A 10 2.014 -6.424 -16.302 1.00 31.04 H new ATOM 158 N TRP A 11 3.890 -8.053 -17.973 1.00 33.31 N ATOM 159 CA TRP A 11 4.535 -8.060 -19.281 1.00 74.41 C ATOM 160 C TRP A 11 5.579 -9.168 -19.367 1.00 4.51 C ATOM 161 O TRP A 11 5.886 -9.663 -20.452 1.00 15.23 O ATOM 162 CB TRP A 11 5.186 -6.705 -19.559 1.00 2.33 C ATOM 163 CG TRP A 11 4.200 -5.581 -19.658 1.00 13.35 C ATOM 164 CD1 TRP A 11 4.242 -4.392 -18.987 1.00 11.22 C ATOM 165 CD2 TRP A 11 3.024 -5.542 -20.474 1.00 11.34 C ATOM 166 NE1 TRP A 11 3.163 -3.616 -19.337 1.00 21.14 N ATOM 167 CE2 TRP A 11 2.401 -4.298 -20.248 1.00 23.41 C ATOM 168 CE3 TRP A 11 2.438 -6.435 -21.374 1.00 54.23 C ATOM 169 CZ2 TRP A 11 1.222 -3.929 -20.890 1.00 21.42 C ATOM 170 CZ3 TRP A 11 1.267 -6.067 -22.010 1.00 62.22 C ATOM 171 CH2 TRP A 11 0.670 -4.823 -21.766 1.00 71.34 C ATOM 0 H TRP A 11 4.411 -7.559 -17.248 1.00 33.31 H new ATOM 0 HA TRP A 11 3.770 -8.248 -20.035 1.00 74.41 H new ATOM 0 HB2 TRP A 11 5.900 -6.484 -18.766 1.00 2.33 H new ATOM 0 HB3 TRP A 11 5.751 -6.766 -20.489 1.00 2.33 H new ATOM 0 HD1 TRP A 11 5.010 -4.104 -18.285 1.00 11.22 H new ATOM 0 HE1 TRP A 11 2.962 -2.683 -18.977 1.00 21.14 H new ATOM 0 HE3 TRP A 11 2.891 -7.396 -21.569 1.00 54.23 H new ATOM 0 HZ2 TRP A 11 0.760 -2.971 -20.703 1.00 21.42 H new ATOM 0 HZ3 TRP A 11 0.804 -6.750 -22.707 1.00 62.22 H new ATOM 0 HH2 TRP A 11 -0.244 -4.565 -22.280 1.00 71.34 H new ATOM 182 N PHE A 12 6.124 -9.552 -18.217 1.00 53.02 N ATOM 183 CA PHE A 12 7.135 -10.601 -18.163 1.00 44.12 C ATOM 184 C PHE A 12 6.598 -11.838 -17.450 1.00 62.54 C ATOM 185 O PHE A 12 6.385 -11.826 -16.238 1.00 5.24 O ATOM 186 CB PHE A 12 8.390 -10.092 -17.450 1.00 62.44 C ATOM 187 CG PHE A 12 8.574 -8.605 -17.549 1.00 65.01 C ATOM 188 CD1 PHE A 12 9.486 -8.064 -18.441 1.00 61.23 C ATOM 189 CD2 PHE A 12 7.836 -7.748 -16.749 1.00 44.30 C ATOM 190 CE1 PHE A 12 9.658 -6.696 -18.535 1.00 11.10 C ATOM 191 CE2 PHE A 12 8.003 -6.379 -16.839 1.00 5.35 C ATOM 192 CZ PHE A 12 8.916 -5.852 -17.732 1.00 22.24 C ATOM 0 H PHE A 12 5.882 -9.152 -17.310 1.00 53.02 H new ATOM 0 HA PHE A 12 7.392 -10.876 -19.186 1.00 44.12 H new ATOM 0 HB2 PHE A 12 8.341 -10.375 -16.398 1.00 62.44 H new ATOM 0 HB3 PHE A 12 9.264 -10.587 -17.873 1.00 62.44 H new ATOM 0 HD1 PHE A 12 10.070 -8.719 -19.070 1.00 61.23 H new ATOM 0 HD2 PHE A 12 7.122 -8.154 -16.047 1.00 44.30 H new ATOM 0 HE1 PHE A 12 10.372 -6.287 -19.235 1.00 11.10 H new ATOM 0 HE2 PHE A 12 7.420 -5.721 -16.211 1.00 5.35 H new ATOM 0 HZ PHE A 12 9.049 -4.783 -17.802 1.00 22.24 H new ATOM 202 N ILE A 13 6.381 -12.905 -18.213 1.00 13.05 N ATOM 203 CA ILE A 13 5.869 -14.151 -17.654 1.00 41.55 C ATOM 204 C ILE A 13 6.673 -15.347 -18.152 1.00 73.04 C ATOM 205 O ILE A 13 6.700 -15.634 -19.349 1.00 1.34 O ATOM 206 CB ILE A 13 4.385 -14.359 -18.010 1.00 62.12 C ATOM 207 CG1 ILE A 13 3.953 -13.366 -19.091 1.00 32.10 C ATOM 208 CG2 ILE A 13 3.517 -14.211 -16.770 1.00 22.35 C ATOM 209 CD1 ILE A 13 2.514 -13.534 -19.525 1.00 73.54 C ATOM 0 H ILE A 13 6.551 -12.932 -19.218 1.00 13.05 H new ATOM 0 HA ILE A 13 5.967 -14.076 -16.571 1.00 41.55 H new ATOM 0 HB ILE A 13 4.258 -15.369 -18.400 1.00 62.12 H new ATOM 0 HG12 ILE A 13 4.096 -12.351 -18.719 1.00 32.10 H new ATOM 0 HG13 ILE A 13 4.602 -13.481 -19.959 1.00 32.10 H new ATOM 0 HG21 ILE A 13 2.471 -14.361 -17.038 1.00 22.35 H new ATOM 0 HG22 ILE A 13 3.812 -14.954 -16.029 1.00 22.35 H new ATOM 0 HG23 ILE A 13 3.645 -13.212 -16.353 1.00 22.35 H new ATOM 0 HD11 ILE A 13 2.277 -12.797 -20.293 1.00 73.54 H new ATOM 0 HD12 ILE A 13 2.370 -14.537 -19.927 1.00 73.54 H new ATOM 0 HD13 ILE A 13 1.856 -13.389 -18.668 1.00 73.54 H new ATOM 221 N GLU A 14 7.324 -16.043 -17.225 1.00 41.44 N ATOM 222 CA GLU A 14 8.128 -17.209 -17.571 1.00 74.30 C ATOM 223 C GLU A 14 7.281 -18.479 -17.547 1.00 64.04 C ATOM 224 O GLU A 14 6.155 -18.477 -17.053 1.00 71.52 O ATOM 225 CB GLU A 14 9.305 -17.350 -16.604 1.00 40.10 C ATOM 226 CG GLU A 14 10.517 -16.522 -16.996 1.00 61.05 C ATOM 227 CD GLU A 14 11.817 -17.109 -16.481 1.00 34.32 C ATOM 228 OE1 GLU A 14 11.845 -17.550 -15.313 1.00 23.24 O ATOM 229 OE2 GLU A 14 12.804 -17.128 -17.245 1.00 22.05 O ATOM 0 H GLU A 14 7.310 -15.820 -16.230 1.00 41.44 H new ATOM 0 HA GLU A 14 8.512 -17.067 -18.581 1.00 74.30 H new ATOM 0 HB2 GLU A 14 8.982 -17.055 -15.606 1.00 40.10 H new ATOM 0 HB3 GLU A 14 9.595 -18.399 -16.548 1.00 40.10 H new ATOM 0 HG2 GLU A 14 10.563 -16.444 -18.082 1.00 61.05 H new ATOM 0 HG3 GLU A 14 10.401 -15.510 -16.609 1.00 61.05 H new ATOM 236 N ASN A 15 7.834 -19.561 -18.086 1.00 72.30 N ATOM 237 CA ASN A 15 7.130 -20.838 -18.128 1.00 61.02 C ATOM 238 C ASN A 15 7.668 -21.791 -17.065 1.00 14.34 C ATOM 239 O ASN A 15 8.481 -22.666 -17.357 1.00 21.54 O ATOM 240 CB ASN A 15 7.266 -21.473 -19.513 1.00 71.35 C ATOM 241 CG ASN A 15 8.679 -21.382 -20.055 1.00 43.04 C ATOM 242 OD1 ASN A 15 9.643 -21.297 -19.295 1.00 25.54 O ATOM 243 ND2 ASN A 15 8.808 -21.398 -21.377 1.00 62.30 N ATOM 0 H ASN A 15 8.766 -19.579 -18.499 1.00 72.30 H new ATOM 0 HA ASN A 15 6.076 -20.651 -17.923 1.00 61.02 H new ATOM 0 HB2 ASN A 15 6.967 -22.520 -19.461 1.00 71.35 H new ATOM 0 HB3 ASN A 15 6.582 -20.980 -20.204 1.00 71.35 H new ATOM 0 HD21 ASN A 15 9.734 -21.339 -21.800 1.00 62.30 H new ATOM 0 HD22 ASN A 15 7.981 -21.470 -21.969 1.00 62.30 H new ATOM 250 N GLU A 16 7.206 -21.613 -15.831 1.00 11.22 N ATOM 251 CA GLU A 16 7.641 -22.457 -14.724 1.00 52.20 C ATOM 252 C GLU A 16 6.668 -23.613 -14.506 1.00 44.54 C ATOM 253 O GLU A 16 7.080 -24.743 -14.249 1.00 4.02 O ATOM 254 CB GLU A 16 7.764 -21.631 -13.442 1.00 30.23 C ATOM 255 CG GLU A 16 8.462 -22.366 -12.309 1.00 52.14 C ATOM 256 CD GLU A 16 9.804 -22.937 -12.724 1.00 51.12 C ATOM 257 OE1 GLU A 16 10.551 -22.236 -13.438 1.00 41.43 O ATOM 258 OE2 GLU A 16 10.107 -24.084 -12.336 1.00 31.15 O ATOM 0 H GLU A 16 6.531 -20.893 -15.573 1.00 11.22 H new ATOM 0 HA GLU A 16 8.618 -22.870 -14.977 1.00 52.20 H new ATOM 0 HB2 GLU A 16 8.312 -20.715 -13.661 1.00 30.23 H new ATOM 0 HB3 GLU A 16 6.768 -21.336 -13.113 1.00 30.23 H new ATOM 0 HG2 GLU A 16 8.605 -21.683 -11.472 1.00 52.14 H new ATOM 0 HG3 GLU A 16 7.821 -23.174 -11.956 1.00 52.14 H new ATOM 265 N GLU A 17 5.376 -23.319 -14.612 1.00 1.34 N ATOM 266 CA GLU A 17 4.345 -24.333 -14.425 1.00 2.11 C ATOM 267 C GLU A 17 3.576 -24.572 -15.721 1.00 11.21 C ATOM 268 O GLU A 17 2.371 -24.824 -15.702 1.00 4.44 O ATOM 269 CB GLU A 17 3.379 -23.912 -13.316 1.00 0.33 C ATOM 270 CG GLU A 17 2.584 -25.067 -12.730 1.00 1.41 C ATOM 271 CD GLU A 17 1.228 -24.635 -12.206 1.00 71.15 C ATOM 272 OE1 GLU A 17 0.215 -24.924 -12.877 1.00 53.23 O ATOM 273 OE2 GLU A 17 1.180 -24.009 -11.127 1.00 74.22 O ATOM 0 H GLU A 17 5.019 -22.388 -14.826 1.00 1.34 H new ATOM 0 HA GLU A 17 4.834 -25.263 -14.136 1.00 2.11 H new ATOM 0 HB2 GLU A 17 3.943 -23.429 -12.518 1.00 0.33 H new ATOM 0 HB3 GLU A 17 2.686 -23.169 -13.712 1.00 0.33 H new ATOM 0 HG2 GLU A 17 2.447 -25.833 -13.493 1.00 1.41 H new ATOM 0 HG3 GLU A 17 3.154 -25.522 -11.920 1.00 1.41 H new ATOM 280 N GLN A 18 4.281 -24.490 -16.844 1.00 62.15 N ATOM 281 CA GLN A 18 3.665 -24.696 -18.150 1.00 15.04 C ATOM 282 C GLN A 18 3.614 -26.179 -18.500 1.00 33.52 C ATOM 283 O GLN A 18 4.571 -26.915 -18.263 1.00 62.23 O ATOM 284 CB GLN A 18 4.435 -23.932 -19.228 1.00 10.55 C ATOM 285 CG GLN A 18 3.677 -22.739 -19.787 1.00 14.30 C ATOM 286 CD GLN A 18 3.047 -21.887 -18.703 1.00 10.33 C ATOM 287 OE1 GLN A 18 3.742 -21.328 -17.853 1.00 63.55 O ATOM 288 NE2 GLN A 18 1.723 -21.782 -18.726 1.00 4.23 N ATOM 0 H GLN A 18 5.279 -24.282 -16.876 1.00 62.15 H new ATOM 0 HA GLN A 18 2.644 -24.316 -18.105 1.00 15.04 H new ATOM 0 HB2 GLN A 18 5.382 -23.588 -18.811 1.00 10.55 H new ATOM 0 HB3 GLN A 18 4.675 -24.614 -20.044 1.00 10.55 H new ATOM 0 HG2 GLN A 18 4.358 -22.125 -20.377 1.00 14.30 H new ATOM 0 HG3 GLN A 18 2.899 -23.092 -20.464 1.00 14.30 H new ATOM 0 HE21 GLN A 18 1.186 -22.262 -19.448 1.00 4.23 H new ATOM 0 HE22 GLN A 18 1.244 -21.221 -18.021 1.00 4.23 H new ATOM 297 N GLU A 19 2.490 -26.611 -19.064 1.00 61.30 N ATOM 298 CA GLU A 19 2.315 -28.008 -19.445 1.00 43.12 C ATOM 299 C GLU A 19 3.021 -28.304 -20.765 1.00 64.12 C ATOM 300 O GLU A 19 2.649 -27.776 -21.813 1.00 73.02 O ATOM 301 CB GLU A 19 0.827 -28.345 -19.563 1.00 44.02 C ATOM 302 CG GLU A 19 0.204 -28.811 -18.259 1.00 34.35 C ATOM 303 CD GLU A 19 -1.288 -29.057 -18.380 1.00 63.10 C ATOM 304 OE1 GLU A 19 -1.701 -30.234 -18.322 1.00 61.43 O ATOM 305 OE2 GLU A 19 -2.041 -28.073 -18.533 1.00 33.40 O ATOM 0 H GLU A 19 1.688 -26.014 -19.267 1.00 61.30 H new ATOM 0 HA GLU A 19 2.760 -28.629 -18.667 1.00 43.12 H new ATOM 0 HB2 GLU A 19 0.291 -27.465 -19.918 1.00 44.02 H new ATOM 0 HB3 GLU A 19 0.698 -29.122 -20.316 1.00 44.02 H new ATOM 0 HG2 GLU A 19 0.694 -29.728 -17.934 1.00 34.35 H new ATOM 0 HG3 GLU A 19 0.384 -28.063 -17.487 1.00 34.35 H new ATOM 312 N TYR A 20 4.043 -29.151 -20.706 1.00 33.24 N ATOM 313 CA TYR A 20 4.804 -29.516 -21.895 1.00 14.12 C ATOM 314 C TYR A 20 5.588 -30.804 -21.666 1.00 34.51 C ATOM 315 O TYR A 20 6.153 -31.019 -20.593 1.00 73.24 O ATOM 316 CB TYR A 20 5.759 -28.386 -22.281 1.00 4.23 C ATOM 317 CG TYR A 20 5.154 -27.380 -23.234 1.00 3.25 C ATOM 318 CD1 TYR A 20 4.967 -26.057 -22.851 1.00 61.01 C ATOM 319 CD2 TYR A 20 4.769 -27.752 -24.515 1.00 51.34 C ATOM 320 CE1 TYR A 20 4.414 -25.134 -23.718 1.00 31.32 C ATOM 321 CE2 TYR A 20 4.216 -26.836 -25.389 1.00 44.43 C ATOM 322 CZ TYR A 20 4.041 -25.528 -24.986 1.00 33.31 C ATOM 323 OH TYR A 20 3.489 -24.613 -25.853 1.00 24.00 O ATOM 0 H TYR A 20 4.364 -29.598 -19.847 1.00 33.24 H new ATOM 0 HA TYR A 20 4.099 -29.682 -22.710 1.00 14.12 H new ATOM 0 HB2 TYR A 20 6.081 -27.869 -21.377 1.00 4.23 H new ATOM 0 HB3 TYR A 20 6.651 -28.815 -22.737 1.00 4.23 H new ATOM 0 HD1 TYR A 20 5.259 -25.745 -21.859 1.00 61.01 H new ATOM 0 HD2 TYR A 20 4.904 -28.775 -24.834 1.00 51.34 H new ATOM 0 HE1 TYR A 20 4.275 -24.110 -23.404 1.00 31.32 H new ATOM 0 HE2 TYR A 20 3.922 -27.142 -26.382 1.00 44.43 H new ATOM 0 HH TYR A 20 3.283 -25.052 -26.705 1.00 24.00 H new ATOM 333 N VAL A 21 5.618 -31.660 -22.683 1.00 52.32 N ATOM 334 CA VAL A 21 6.334 -32.927 -22.596 1.00 15.15 C ATOM 335 C VAL A 21 7.806 -32.752 -22.951 1.00 33.30 C ATOM 336 O VAL A 21 8.150 -31.988 -23.852 1.00 73.33 O ATOM 337 CB VAL A 21 5.714 -33.987 -23.526 1.00 3.30 C ATOM 338 CG1 VAL A 21 4.273 -34.270 -23.129 1.00 4.31 C ATOM 339 CG2 VAL A 21 5.798 -33.536 -24.976 1.00 55.34 C ATOM 0 H VAL A 21 5.154 -31.499 -23.577 1.00 52.32 H new ATOM 0 HA VAL A 21 6.251 -33.268 -21.564 1.00 15.15 H new ATOM 0 HB VAL A 21 6.281 -34.912 -23.423 1.00 3.30 H new ATOM 0 HG11 VAL A 21 3.852 -35.021 -23.797 1.00 4.31 H new ATOM 0 HG12 VAL A 21 4.244 -34.639 -22.104 1.00 4.31 H new ATOM 0 HG13 VAL A 21 3.689 -33.352 -23.201 1.00 4.31 H new ATOM 0 HG21 VAL A 21 5.356 -34.296 -25.620 1.00 55.34 H new ATOM 0 HG22 VAL A 21 5.256 -32.598 -25.097 1.00 55.34 H new ATOM 0 HG23 VAL A 21 6.842 -33.390 -25.252 1.00 55.34 H new ATOM 349 N GLN A 22 8.670 -33.466 -22.237 1.00 31.13 N ATOM 350 CA GLN A 22 10.106 -33.390 -22.477 1.00 40.52 C ATOM 351 C GLN A 22 10.576 -34.554 -23.343 1.00 12.10 C ATOM 352 O GLN A 22 10.533 -35.711 -22.924 1.00 34.14 O ATOM 353 CB GLN A 22 10.867 -33.385 -21.150 1.00 62.54 C ATOM 354 CG GLN A 22 12.354 -33.109 -21.303 1.00 23.41 C ATOM 355 CD GLN A 22 12.647 -31.662 -21.644 1.00 1.53 C ATOM 356 OE1 GLN A 22 12.706 -31.287 -22.815 1.00 62.23 O ATOM 357 NE2 GLN A 22 12.832 -30.838 -20.619 1.00 3.31 N ATOM 0 H GLN A 22 8.401 -34.104 -21.488 1.00 31.13 H new ATOM 0 HA GLN A 22 10.311 -32.461 -23.008 1.00 40.52 H new ATOM 0 HB2 GLN A 22 10.432 -32.631 -20.494 1.00 62.54 H new ATOM 0 HB3 GLN A 22 10.733 -34.350 -20.660 1.00 62.54 H new ATOM 0 HG2 GLN A 22 12.865 -33.371 -20.377 1.00 23.41 H new ATOM 0 HG3 GLN A 22 12.760 -33.752 -22.084 1.00 23.41 H new ATOM 0 HE21 GLN A 22 12.774 -31.191 -19.664 1.00 3.31 H new ATOM 0 HE22 GLN A 22 13.032 -29.852 -20.787 1.00 3.31 H new ATOM 366 N THR A 23 11.025 -34.241 -24.555 1.00 11.25 N ATOM 367 CA THR A 23 11.501 -35.261 -25.480 1.00 44.42 C ATOM 368 C THR A 23 12.859 -35.804 -25.049 1.00 34.15 C ATOM 369 O THR A 23 13.762 -35.043 -24.701 1.00 54.33 O ATOM 370 CB THR A 23 11.614 -34.709 -26.914 1.00 63.21 C ATOM 371 OG1 THR A 23 12.434 -33.535 -26.924 1.00 63.43 O ATOM 372 CG2 THR A 23 10.240 -34.379 -27.477 1.00 1.14 C ATOM 0 H THR A 23 11.069 -33.289 -24.918 1.00 11.25 H new ATOM 0 HA THR A 23 10.769 -36.068 -25.465 1.00 44.42 H new ATOM 0 HB THR A 23 12.071 -35.476 -27.540 1.00 63.21 H new ATOM 0 HG1 THR A 23 12.502 -33.191 -27.839 1.00 63.43 H new ATOM 0 HG21 THR A 23 10.346 -33.991 -28.490 1.00 1.14 H new ATOM 0 HG22 THR A 23 9.628 -35.281 -27.496 1.00 1.14 H new ATOM 0 HG23 THR A 23 9.760 -33.628 -26.849 1.00 1.14 H new ATOM 380 N VAL A 24 12.997 -37.126 -25.073 1.00 54.00 N ATOM 381 CA VAL A 24 14.245 -37.772 -24.686 1.00 3.52 C ATOM 382 C VAL A 24 15.077 -38.138 -25.910 1.00 31.33 C ATOM 383 O VAL A 24 14.590 -38.793 -26.832 1.00 0.12 O ATOM 384 CB VAL A 24 13.986 -39.042 -23.855 1.00 71.52 C ATOM 385 CG1 VAL A 24 15.300 -39.676 -23.425 1.00 32.45 C ATOM 386 CG2 VAL A 24 13.118 -38.721 -22.648 1.00 23.44 C ATOM 0 H VAL A 24 12.259 -37.771 -25.357 1.00 54.00 H new ATOM 0 HA VAL A 24 14.796 -37.056 -24.077 1.00 3.52 H new ATOM 0 HB VAL A 24 13.451 -39.760 -24.477 1.00 71.52 H new ATOM 0 HG11 VAL A 24 15.097 -40.572 -22.839 1.00 32.45 H new ATOM 0 HG12 VAL A 24 15.881 -39.944 -24.308 1.00 32.45 H new ATOM 0 HG13 VAL A 24 15.865 -38.967 -22.820 1.00 32.45 H new ATOM 0 HG21 VAL A 24 12.945 -39.630 -22.072 1.00 23.44 H new ATOM 0 HG22 VAL A 24 13.623 -37.985 -22.022 1.00 23.44 H new ATOM 0 HG23 VAL A 24 12.163 -38.317 -22.984 1.00 23.44 H new ATOM 396 N LYS A 25 16.336 -37.713 -25.912 1.00 54.30 N ATOM 397 CA LYS A 25 17.238 -37.997 -27.021 1.00 71.15 C ATOM 398 C LYS A 25 18.137 -39.186 -26.700 1.00 64.42 C ATOM 399 O LYS A 25 18.345 -39.523 -25.534 1.00 42.31 O ATOM 400 CB LYS A 25 18.093 -36.768 -27.338 1.00 61.22 C ATOM 401 CG LYS A 25 18.921 -36.913 -28.604 1.00 14.33 C ATOM 402 CD LYS A 25 19.834 -35.717 -28.812 1.00 43.31 C ATOM 403 CE LYS A 25 20.555 -35.792 -30.150 1.00 14.14 C ATOM 404 NZ LYS A 25 19.610 -35.679 -31.295 1.00 60.03 N ATOM 0 H LYS A 25 16.755 -37.170 -25.157 1.00 54.30 H new ATOM 0 HA LYS A 25 16.634 -38.246 -27.893 1.00 71.15 H new ATOM 0 HB2 LYS A 25 17.443 -35.899 -27.437 1.00 61.22 H new ATOM 0 HB3 LYS A 25 18.760 -36.573 -26.498 1.00 61.22 H new ATOM 0 HG2 LYS A 25 19.519 -37.823 -28.547 1.00 14.33 H new ATOM 0 HG3 LYS A 25 18.259 -37.020 -29.463 1.00 14.33 H new ATOM 0 HD2 LYS A 25 19.249 -34.799 -28.764 1.00 43.31 H new ATOM 0 HD3 LYS A 25 20.566 -35.672 -28.005 1.00 43.31 H new ATOM 0 HE2 LYS A 25 21.295 -34.994 -30.209 1.00 14.14 H new ATOM 0 HE3 LYS A 25 21.097 -36.735 -30.218 1.00 14.14 H new ATOM 0 HZ1 LYS A 25 20.141 -35.463 -32.163 1.00 60.03 H new ATOM 0 HZ2 LYS A 25 19.101 -36.578 -31.415 1.00 60.03 H new ATOM 0 HZ3 LYS A 25 18.927 -34.917 -31.108 1.00 60.03 H new TER 418 LYS A 25