USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 80:sc= 0.939 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -147:sc= -0.522 (180deg=-1.49!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc=-0.00739 K(o=-0.0074,f=-0.77) USER MOD Single : A 26 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.646 -0.541 0.336 1.00 32.41 N ATOM 2 CA GLY A 1 1.698 -0.856 -1.080 1.00 2.24 C ATOM 3 C GLY A 1 1.538 0.373 -1.953 1.00 25.03 C ATOM 4 O GLY A 1 0.495 0.567 -2.578 1.00 25.20 O ATOM 0 H1 GLY A 1 1.760 -1.414 0.890 1.00 32.41 H new ATOM 0 H2 GLY A 1 2.412 0.122 0.573 1.00 32.41 H new ATOM 0 H3 GLY A 1 0.729 -0.105 0.561 1.00 32.41 H new ATOM 0 HA2 GLY A 1 2.649 -1.338 -1.307 1.00 2.24 H new ATOM 0 HA3 GLY A 1 0.912 -1.573 -1.319 1.00 2.24 H new ATOM 8 N ILE A 2 2.573 1.205 -1.995 1.00 1.53 N ATOM 9 CA ILE A 2 2.542 2.422 -2.797 1.00 61.12 C ATOM 10 C ILE A 2 2.268 2.106 -4.264 1.00 15.34 C ATOM 11 O ILE A 2 1.503 2.805 -4.927 1.00 52.12 O ATOM 12 CB ILE A 2 3.867 3.201 -2.691 1.00 34.44 C ATOM 13 CG1 ILE A 2 4.169 3.538 -1.229 1.00 51.11 C ATOM 14 CG2 ILE A 2 3.805 4.468 -3.531 1.00 23.53 C ATOM 15 CD1 ILE A 2 3.140 4.447 -0.594 1.00 21.14 C ATOM 0 H ILE A 2 3.443 1.059 -1.483 1.00 1.53 H new ATOM 0 HA ILE A 2 1.735 3.039 -2.403 1.00 61.12 H new ATOM 0 HB ILE A 2 4.672 2.574 -3.074 1.00 34.44 H new ATOM 0 HG12 ILE A 2 4.228 2.613 -0.656 1.00 51.11 H new ATOM 0 HG13 ILE A 2 5.148 4.013 -1.169 1.00 51.11 H new ATOM 0 HG21 ILE A 2 4.748 5.008 -3.446 1.00 23.53 H new ATOM 0 HG22 ILE A 2 3.630 4.205 -4.574 1.00 23.53 H new ATOM 0 HG23 ILE A 2 2.992 5.101 -3.176 1.00 23.53 H new ATOM 0 HD11 ILE A 2 3.418 4.644 0.441 1.00 21.14 H new ATOM 0 HD12 ILE A 2 3.097 5.388 -1.143 1.00 21.14 H new ATOM 0 HD13 ILE A 2 2.162 3.966 -0.622 1.00 21.14 H new ATOM 27 N GLY A 3 2.896 1.047 -4.763 1.00 63.51 N ATOM 28 CA GLY A 3 2.706 0.655 -6.148 1.00 14.35 C ATOM 29 C GLY A 3 1.398 -0.078 -6.368 1.00 34.43 C ATOM 30 O GLY A 3 0.945 -0.227 -7.502 1.00 61.34 O ATOM 0 H GLY A 3 3.534 0.453 -4.233 1.00 63.51 H new ATOM 0 HA2 GLY A 3 2.733 1.542 -6.781 1.00 14.35 H new ATOM 0 HA3 GLY A 3 3.533 0.017 -6.459 1.00 14.35 H new ATOM 34 N ALA A 4 0.789 -0.539 -5.280 1.00 21.51 N ATOM 35 CA ALA A 4 -0.475 -1.261 -5.359 1.00 63.34 C ATOM 36 C ALA A 4 -1.635 -0.309 -5.630 1.00 64.21 C ATOM 37 O ALA A 4 -2.699 -0.726 -6.087 1.00 51.44 O ATOM 38 CB ALA A 4 -0.718 -2.042 -4.076 1.00 54.23 C ATOM 0 H ALA A 4 1.151 -0.425 -4.333 1.00 21.51 H new ATOM 0 HA ALA A 4 -0.413 -1.962 -6.191 1.00 63.34 H new ATOM 0 HB1 ALA A 4 -1.665 -2.576 -4.149 1.00 54.23 H new ATOM 0 HB2 ALA A 4 0.091 -2.757 -3.926 1.00 54.23 H new ATOM 0 HB3 ALA A 4 -0.754 -1.353 -3.232 1.00 54.23 H new ATOM 44 N VAL A 5 -1.422 0.971 -5.344 1.00 52.52 N ATOM 45 CA VAL A 5 -2.450 1.983 -5.557 1.00 52.12 C ATOM 46 C VAL A 5 -3.001 1.917 -6.977 1.00 64.34 C ATOM 47 O VAL A 5 -4.210 2.011 -7.191 1.00 70.44 O ATOM 48 CB VAL A 5 -1.906 3.400 -5.295 1.00 12.00 C ATOM 49 CG1 VAL A 5 -0.802 3.740 -6.284 1.00 71.14 C ATOM 50 CG2 VAL A 5 -3.030 4.423 -5.365 1.00 42.12 C ATOM 0 H VAL A 5 -0.547 1.332 -4.964 1.00 52.52 H new ATOM 0 HA VAL A 5 -3.252 1.773 -4.849 1.00 52.12 H new ATOM 0 HB VAL A 5 -1.482 3.428 -4.291 1.00 12.00 H new ATOM 0 HG11 VAL A 5 -0.430 4.745 -6.083 1.00 71.14 H new ATOM 0 HG12 VAL A 5 0.013 3.024 -6.180 1.00 71.14 H new ATOM 0 HG13 VAL A 5 -1.196 3.695 -7.299 1.00 71.14 H new ATOM 0 HG21 VAL A 5 -2.628 5.419 -5.178 1.00 42.12 H new ATOM 0 HG22 VAL A 5 -3.485 4.396 -6.355 1.00 42.12 H new ATOM 0 HG23 VAL A 5 -3.783 4.188 -4.613 1.00 42.12 H new ATOM 60 N LEU A 6 -2.106 1.754 -7.946 1.00 22.14 N ATOM 61 CA LEU A 6 -2.501 1.674 -9.348 1.00 33.15 C ATOM 62 C LEU A 6 -3.124 0.317 -9.661 1.00 52.31 C ATOM 63 O LEU A 6 -4.078 0.223 -10.434 1.00 11.43 O ATOM 64 CB LEU A 6 -1.292 1.915 -10.253 1.00 75.44 C ATOM 65 CG LEU A 6 -0.048 1.080 -9.948 1.00 11.21 C ATOM 66 CD1 LEU A 6 0.456 0.393 -11.207 1.00 70.51 C ATOM 67 CD2 LEU A 6 1.042 1.951 -9.341 1.00 2.22 C ATOM 0 H LEU A 6 -1.102 1.675 -7.786 1.00 22.14 H new ATOM 0 HA LEU A 6 -3.246 2.447 -9.535 1.00 33.15 H new ATOM 0 HB2 LEU A 6 -1.591 1.722 -11.283 1.00 75.44 H new ATOM 0 HB3 LEU A 6 -1.022 2.969 -10.191 1.00 75.44 H new ATOM 0 HG LEU A 6 -0.318 0.312 -9.223 1.00 11.21 H new ATOM 0 HD11 LEU A 6 1.342 -0.196 -10.970 1.00 70.51 H new ATOM 0 HD12 LEU A 6 -0.321 -0.262 -11.600 1.00 70.51 H new ATOM 0 HD13 LEU A 6 0.710 1.144 -11.955 1.00 70.51 H new ATOM 0 HD21 LEU A 6 1.920 1.341 -9.130 1.00 2.22 H new ATOM 0 HD22 LEU A 6 1.309 2.741 -10.043 1.00 2.22 H new ATOM 0 HD23 LEU A 6 0.679 2.396 -8.415 1.00 2.22 H new ATOM 79 N LYS A 7 -2.580 -0.732 -9.055 1.00 23.12 N ATOM 80 CA LYS A 7 -3.083 -2.084 -9.266 1.00 20.35 C ATOM 81 C LYS A 7 -4.529 -2.206 -8.797 1.00 15.41 C ATOM 82 O LYS A 7 -5.394 -2.678 -9.535 1.00 31.32 O ATOM 83 CB LYS A 7 -2.209 -3.097 -8.523 1.00 64.54 C ATOM 84 CG LYS A 7 -0.959 -3.498 -9.288 1.00 71.24 C ATOM 85 CD LYS A 7 0.244 -2.673 -8.863 1.00 52.11 C ATOM 86 CE LYS A 7 1.502 -3.100 -9.603 1.00 24.03 C ATOM 87 NZ LYS A 7 2.299 -4.084 -8.819 1.00 70.42 N ATOM 0 H LYS A 7 -1.790 -0.672 -8.413 1.00 23.12 H new ATOM 0 HA LYS A 7 -3.046 -2.295 -10.335 1.00 20.35 H new ATOM 0 HB2 LYS A 7 -1.917 -2.676 -7.561 1.00 64.54 H new ATOM 0 HB3 LYS A 7 -2.799 -3.989 -8.314 1.00 64.54 H new ATOM 0 HG2 LYS A 7 -0.753 -4.555 -9.122 1.00 71.24 H new ATOM 0 HG3 LYS A 7 -1.129 -3.371 -10.357 1.00 71.24 H new ATOM 0 HD2 LYS A 7 0.049 -1.618 -9.054 1.00 52.11 H new ATOM 0 HD3 LYS A 7 0.398 -2.779 -7.789 1.00 52.11 H new ATOM 0 HE2 LYS A 7 1.228 -3.537 -10.563 1.00 24.03 H new ATOM 0 HE3 LYS A 7 2.114 -2.223 -9.815 1.00 24.03 H new ATOM 0 HZ1 LYS A 7 3.148 -4.350 -9.357 1.00 70.42 H new ATOM 0 HZ2 LYS A 7 2.582 -3.658 -7.913 1.00 70.42 H new ATOM 0 HZ3 LYS A 7 1.724 -4.931 -8.638 1.00 70.42 H new ATOM 101 N VAL A 8 -4.786 -1.774 -7.566 1.00 32.51 N ATOM 102 CA VAL A 8 -6.129 -1.832 -7.000 1.00 24.51 C ATOM 103 C VAL A 8 -7.072 -0.880 -7.725 1.00 54.12 C ATOM 104 O VAL A 8 -8.284 -1.099 -7.765 1.00 21.11 O ATOM 105 CB VAL A 8 -6.120 -1.486 -5.499 1.00 55.12 C ATOM 106 CG1 VAL A 8 -5.153 -2.387 -4.748 1.00 64.31 C ATOM 107 CG2 VAL A 8 -5.767 -0.021 -5.293 1.00 44.21 C ATOM 0 H VAL A 8 -4.082 -1.380 -6.942 1.00 32.51 H new ATOM 0 HA VAL A 8 -6.483 -2.855 -7.127 1.00 24.51 H new ATOM 0 HB VAL A 8 -7.120 -1.655 -5.099 1.00 55.12 H new ATOM 0 HG11 VAL A 8 -5.161 -2.127 -3.689 1.00 64.31 H new ATOM 0 HG12 VAL A 8 -5.456 -3.427 -4.869 1.00 64.31 H new ATOM 0 HG13 VAL A 8 -4.147 -2.254 -5.147 1.00 64.31 H new ATOM 0 HG21 VAL A 8 -5.765 0.206 -4.227 1.00 44.21 H new ATOM 0 HG22 VAL A 8 -4.779 0.177 -5.708 1.00 44.21 H new ATOM 0 HG23 VAL A 8 -6.504 0.605 -5.796 1.00 44.21 H new ATOM 117 N LEU A 9 -6.510 0.178 -8.299 1.00 12.33 N ATOM 118 CA LEU A 9 -7.301 1.166 -9.024 1.00 75.14 C ATOM 119 C LEU A 9 -7.908 0.558 -10.285 1.00 34.22 C ATOM 120 O LEU A 9 -9.030 0.890 -10.670 1.00 42.13 O ATOM 121 CB LEU A 9 -6.435 2.372 -9.392 1.00 73.24 C ATOM 122 CG LEU A 9 -6.729 3.666 -8.633 1.00 20.03 C ATOM 123 CD1 LEU A 9 -6.780 3.406 -7.135 1.00 75.12 C ATOM 124 CD2 LEU A 9 -5.684 4.723 -8.957 1.00 2.54 C ATOM 0 H LEU A 9 -5.509 0.374 -8.276 1.00 12.33 H new ATOM 0 HA LEU A 9 -8.112 1.494 -8.374 1.00 75.14 H new ATOM 0 HB2 LEU A 9 -5.390 2.107 -9.228 1.00 73.24 H new ATOM 0 HB3 LEU A 9 -6.551 2.565 -10.458 1.00 73.24 H new ATOM 0 HG LEU A 9 -7.703 4.038 -8.950 1.00 20.03 H new ATOM 0 HD11 LEU A 9 -6.990 4.338 -6.611 1.00 75.12 H new ATOM 0 HD12 LEU A 9 -7.566 2.682 -6.918 1.00 75.12 H new ATOM 0 HD13 LEU A 9 -5.821 3.011 -6.801 1.00 75.12 H new ATOM 0 HD21 LEU A 9 -5.909 5.637 -8.408 1.00 2.54 H new ATOM 0 HD22 LEU A 9 -4.698 4.360 -8.668 1.00 2.54 H new ATOM 0 HD23 LEU A 9 -5.696 4.930 -10.027 1.00 2.54 H new ATOM 136 N THR A 10 -7.161 -0.337 -10.923 1.00 63.31 N ATOM 137 CA THR A 10 -7.625 -0.993 -12.139 1.00 62.00 C ATOM 138 C THR A 10 -8.310 -2.317 -11.822 1.00 70.43 C ATOM 139 O THR A 10 -9.264 -2.712 -12.494 1.00 12.51 O ATOM 140 CB THR A 10 -6.463 -1.250 -13.117 1.00 60.21 C ATOM 141 OG1 THR A 10 -6.957 -1.861 -14.315 1.00 4.24 O ATOM 142 CG2 THR A 10 -5.409 -2.145 -12.482 1.00 75.55 C ATOM 0 H THR A 10 -6.231 -0.624 -10.618 1.00 63.31 H new ATOM 0 HA THR A 10 -8.342 -0.319 -12.608 1.00 62.00 H new ATOM 0 HB THR A 10 -6.004 -0.292 -13.361 1.00 60.21 H new ATOM 0 HG1 THR A 10 -6.213 -2.020 -14.932 1.00 4.24 H new ATOM 0 HG21 THR A 10 -4.599 -2.312 -13.191 1.00 75.55 H new ATOM 0 HG22 THR A 10 -5.014 -1.664 -11.587 1.00 75.55 H new ATOM 0 HG23 THR A 10 -5.858 -3.101 -12.212 1.00 75.55 H new ATOM 150 N THR A 11 -7.818 -3.002 -10.794 1.00 54.11 N ATOM 151 CA THR A 11 -8.383 -4.283 -10.388 1.00 52.34 C ATOM 152 C THR A 11 -9.718 -4.094 -9.676 1.00 62.33 C ATOM 153 O THR A 11 -10.589 -4.961 -9.730 1.00 22.44 O ATOM 154 CB THR A 11 -7.423 -5.051 -9.461 1.00 33.41 C ATOM 155 OG1 THR A 11 -6.170 -5.264 -10.120 1.00 40.41 O ATOM 156 CG2 THR A 11 -8.021 -6.390 -9.053 1.00 43.23 C ATOM 0 H THR A 11 -7.029 -2.691 -10.227 1.00 54.11 H new ATOM 0 HA THR A 11 -8.539 -4.863 -11.298 1.00 52.34 H new ATOM 0 HB THR A 11 -7.264 -4.453 -8.564 1.00 33.41 H new ATOM 0 HG1 THR A 11 -5.632 -4.446 -10.073 1.00 40.41 H new ATOM 0 HG21 THR A 11 -7.325 -6.915 -8.398 1.00 43.23 H new ATOM 0 HG22 THR A 11 -8.960 -6.223 -8.525 1.00 43.23 H new ATOM 0 HG23 THR A 11 -8.206 -6.992 -9.943 1.00 43.23 H new ATOM 164 N GLY A 12 -9.872 -2.954 -9.010 1.00 30.13 N ATOM 165 CA GLY A 12 -11.104 -2.673 -8.297 1.00 13.43 C ATOM 166 C GLY A 12 -12.235 -2.279 -9.226 1.00 50.03 C ATOM 167 O GLY A 12 -13.401 -2.270 -8.829 1.00 1.41 O ATOM 0 H GLY A 12 -9.166 -2.220 -8.952 1.00 30.13 H new ATOM 0 HA2 GLY A 12 -11.398 -3.553 -7.725 1.00 13.43 H new ATOM 0 HA3 GLY A 12 -10.930 -1.870 -7.580 1.00 13.43 H new ATOM 171 N LEU A 13 -11.892 -1.951 -10.467 1.00 63.30 N ATOM 172 CA LEU A 13 -12.887 -1.553 -11.456 1.00 40.23 C ATOM 173 C LEU A 13 -13.837 -2.705 -11.767 1.00 15.30 C ATOM 174 O LEU A 13 -15.053 -2.600 -11.604 1.00 53.20 O ATOM 175 CB LEU A 13 -12.200 -1.083 -12.740 1.00 24.52 C ATOM 176 CG LEU A 13 -12.972 -1.316 -14.039 1.00 14.24 C ATOM 177 CD1 LEU A 13 -14.286 -0.549 -14.023 1.00 4.22 C ATOM 178 CD2 LEU A 13 -12.131 -0.911 -15.240 1.00 4.22 C ATOM 0 H LEU A 13 -10.932 -1.953 -10.812 1.00 63.30 H new ATOM 0 HA LEU A 13 -13.467 -0.730 -11.040 1.00 40.23 H new ATOM 0 HB2 LEU A 13 -11.995 -0.016 -12.649 1.00 24.52 H new ATOM 0 HB3 LEU A 13 -11.237 -1.587 -12.818 1.00 24.52 H new ATOM 0 HG LEU A 13 -13.196 -2.380 -14.120 1.00 14.24 H new ATOM 0 HD11 LEU A 13 -14.822 -0.726 -14.955 1.00 4.22 H new ATOM 0 HD12 LEU A 13 -14.895 -0.887 -13.184 1.00 4.22 H new ATOM 0 HD13 LEU A 13 -14.084 0.517 -13.918 1.00 4.22 H new ATOM 0 HD21 LEU A 13 -12.697 -1.084 -16.155 1.00 4.22 H new ATOM 0 HD22 LEU A 13 -11.876 0.146 -15.166 1.00 4.22 H new ATOM 0 HD23 LEU A 13 -11.217 -1.504 -15.261 1.00 4.22 H new ATOM 190 N PRO A 14 -13.272 -3.832 -12.223 1.00 71.15 N ATOM 191 CA PRO A 14 -14.051 -5.027 -12.564 1.00 3.43 C ATOM 192 C PRO A 14 -14.640 -5.705 -11.332 1.00 0.23 C ATOM 193 O PRO A 14 -15.659 -6.390 -11.416 1.00 43.13 O ATOM 194 CB PRO A 14 -13.023 -5.940 -13.237 1.00 12.11 C ATOM 195 CG PRO A 14 -11.710 -5.508 -12.681 1.00 54.40 C ATOM 196 CD PRO A 14 -11.829 -4.028 -12.442 1.00 50.30 C ATOM 0 HA PRO A 14 -14.908 -4.789 -13.195 1.00 3.43 H new ATOM 0 HB2 PRO A 14 -13.221 -6.989 -13.016 1.00 12.11 H new ATOM 0 HB3 PRO A 14 -13.048 -5.833 -14.321 1.00 12.11 H new ATOM 0 HG2 PRO A 14 -11.486 -6.036 -11.754 1.00 54.40 H new ATOM 0 HG3 PRO A 14 -10.900 -5.727 -13.377 1.00 54.40 H new ATOM 0 HD2 PRO A 14 -11.245 -3.712 -11.577 1.00 50.30 H new ATOM 0 HD3 PRO A 14 -11.471 -3.453 -13.296 1.00 50.30 H new ATOM 204 N ALA A 15 -13.993 -5.509 -10.188 1.00 3.14 N ATOM 205 CA ALA A 15 -14.455 -6.100 -8.938 1.00 4.23 C ATOM 206 C ALA A 15 -15.548 -5.250 -8.300 1.00 35.10 C ATOM 207 O ALA A 15 -16.397 -5.760 -7.567 1.00 3.25 O ATOM 208 CB ALA A 15 -13.290 -6.274 -7.974 1.00 60.33 C ATOM 0 H ALA A 15 -13.147 -4.945 -10.101 1.00 3.14 H new ATOM 0 HA ALA A 15 -14.877 -7.080 -9.162 1.00 4.23 H new ATOM 0 HB1 ALA A 15 -13.650 -6.716 -7.045 1.00 60.33 H new ATOM 0 HB2 ALA A 15 -12.542 -6.928 -8.422 1.00 60.33 H new ATOM 0 HB3 ALA A 15 -12.843 -5.302 -7.764 1.00 60.33 H new ATOM 214 N LEU A 16 -15.523 -3.952 -8.583 1.00 34.41 N ATOM 215 CA LEU A 16 -16.513 -3.031 -8.036 1.00 53.20 C ATOM 216 C LEU A 16 -17.920 -3.415 -8.483 1.00 52.20 C ATOM 217 O LEU A 16 -18.786 -3.706 -7.658 1.00 13.24 O ATOM 218 CB LEU A 16 -16.201 -1.598 -8.472 1.00 24.24 C ATOM 219 CG LEU A 16 -17.277 -0.555 -8.170 1.00 1.24 C ATOM 220 CD1 LEU A 16 -16.686 0.614 -7.396 1.00 64.52 C ATOM 221 CD2 LEU A 16 -17.926 -0.070 -9.458 1.00 32.13 C ATOM 0 H LEU A 16 -14.828 -3.514 -9.188 1.00 34.41 H new ATOM 0 HA LEU A 16 -16.468 -3.092 -6.949 1.00 53.20 H new ATOM 0 HB2 LEU A 16 -15.275 -1.286 -7.989 1.00 24.24 H new ATOM 0 HB3 LEU A 16 -16.015 -1.599 -9.546 1.00 24.24 H new ATOM 0 HG LEU A 16 -18.045 -1.022 -7.553 1.00 1.24 H new ATOM 0 HD11 LEU A 16 -17.467 1.346 -7.190 1.00 64.52 H new ATOM 0 HD12 LEU A 16 -16.269 0.254 -6.455 1.00 64.52 H new ATOM 0 HD13 LEU A 16 -15.898 1.081 -7.987 1.00 64.52 H new ATOM 0 HD21 LEU A 16 -18.689 0.672 -9.224 1.00 32.13 H new ATOM 0 HD22 LEU A 16 -17.169 0.379 -10.100 1.00 32.13 H new ATOM 0 HD23 LEU A 16 -18.386 -0.913 -9.974 1.00 32.13 H new ATOM 233 N ILE A 17 -18.140 -3.415 -9.793 1.00 65.25 N ATOM 234 CA ILE A 17 -19.440 -3.767 -10.350 1.00 11.23 C ATOM 235 C ILE A 17 -19.728 -5.255 -10.178 1.00 5.53 C ATOM 236 O ILE A 17 -20.882 -5.664 -10.056 1.00 61.21 O ATOM 237 CB ILE A 17 -19.529 -3.408 -11.845 1.00 2.13 C ATOM 238 CG1 ILE A 17 -18.766 -4.434 -12.684 1.00 64.42 C ATOM 239 CG2 ILE A 17 -18.984 -2.008 -12.086 1.00 54.14 C ATOM 240 CD1 ILE A 17 -17.262 -4.316 -12.564 1.00 14.03 C ATOM 0 H ILE A 17 -17.434 -3.175 -10.489 1.00 65.25 H new ATOM 0 HA ILE A 17 -20.184 -3.189 -9.801 1.00 11.23 H new ATOM 0 HB ILE A 17 -20.576 -3.426 -12.147 1.00 2.13 H new ATOM 0 HG12 ILE A 17 -19.069 -5.436 -12.381 1.00 64.42 H new ATOM 0 HG13 ILE A 17 -19.049 -4.318 -13.730 1.00 64.42 H new ATOM 0 HG21 ILE A 17 -19.053 -1.768 -13.147 1.00 54.14 H new ATOM 0 HG22 ILE A 17 -19.566 -1.287 -11.512 1.00 54.14 H new ATOM 0 HG23 ILE A 17 -17.941 -1.964 -11.772 1.00 54.14 H new ATOM 0 HD11 ILE A 17 -16.787 -5.075 -13.186 1.00 14.03 H new ATOM 0 HD12 ILE A 17 -16.947 -3.326 -12.895 1.00 14.03 H new ATOM 0 HD13 ILE A 17 -16.967 -4.462 -11.525 1.00 14.03 H new ATOM 252 N SER A 18 -18.669 -6.059 -10.167 1.00 13.34 N ATOM 253 CA SER A 18 -18.808 -7.502 -10.011 1.00 44.02 C ATOM 254 C SER A 18 -19.524 -7.842 -8.708 1.00 13.20 C ATOM 255 O SER A 18 -20.221 -8.853 -8.615 1.00 43.34 O ATOM 256 CB SER A 18 -17.433 -8.173 -10.041 1.00 32.43 C ATOM 257 OG SER A 18 -17.509 -9.512 -9.581 1.00 55.24 O ATOM 0 H SER A 18 -17.707 -5.736 -10.264 1.00 13.34 H new ATOM 0 HA SER A 18 -19.406 -7.877 -10.841 1.00 44.02 H new ATOM 0 HB2 SER A 18 -17.039 -8.156 -11.057 1.00 32.43 H new ATOM 0 HB3 SER A 18 -16.737 -7.610 -9.419 1.00 32.43 H new ATOM 0 HG SER A 18 -16.618 -9.919 -9.611 1.00 55.24 H new ATOM 263 N TRP A 19 -19.348 -6.990 -7.704 1.00 70.42 N ATOM 264 CA TRP A 19 -19.978 -7.200 -6.405 1.00 44.42 C ATOM 265 C TRP A 19 -21.497 -7.152 -6.523 1.00 20.03 C ATOM 266 O TRP A 19 -22.194 -8.048 -6.045 1.00 63.13 O ATOM 267 CB TRP A 19 -19.498 -6.145 -5.407 1.00 44.20 C ATOM 268 CG TRP A 19 -20.047 -6.340 -4.026 1.00 61.13 C ATOM 269 CD1 TRP A 19 -21.290 -5.990 -3.582 1.00 21.13 C ATOM 270 CD2 TRP A 19 -19.371 -6.930 -2.910 1.00 43.45 C ATOM 271 NE1 TRP A 19 -21.427 -6.326 -2.256 1.00 70.55 N ATOM 272 CE2 TRP A 19 -20.264 -6.905 -1.822 1.00 31.14 C ATOM 273 CE3 TRP A 19 -18.099 -7.478 -2.726 1.00 4.54 C ATOM 274 CZ2 TRP A 19 -19.923 -7.406 -0.568 1.00 73.32 C ATOM 275 CZ3 TRP A 19 -17.762 -7.974 -1.481 1.00 22.32 C ATOM 276 CH2 TRP A 19 -18.671 -7.937 -0.415 1.00 52.14 C ATOM 0 H TRP A 19 -18.775 -6.148 -7.764 1.00 70.42 H new ATOM 0 HA TRP A 19 -19.692 -8.188 -6.045 1.00 44.42 H new ATOM 0 HB2 TRP A 19 -18.409 -6.165 -5.363 1.00 44.20 H new ATOM 0 HB3 TRP A 19 -19.784 -5.157 -5.768 1.00 44.20 H new ATOM 0 HD1 TRP A 19 -22.053 -5.519 -4.184 1.00 21.13 H new ATOM 0 HE1 TRP A 19 -22.259 -6.170 -1.688 1.00 70.55 H new ATOM 0 HE3 TRP A 19 -17.392 -7.513 -3.542 1.00 4.54 H new ATOM 0 HZ2 TRP A 19 -20.622 -7.376 0.255 1.00 73.32 H new ATOM 0 HZ3 TRP A 19 -16.781 -8.398 -1.327 1.00 22.32 H new ATOM 0 HH2 TRP A 19 -18.378 -8.335 0.545 1.00 52.14 H new ATOM 287 N ILE A 20 -22.004 -6.103 -7.160 1.00 52.54 N ATOM 288 CA ILE A 20 -23.441 -5.940 -7.341 1.00 35.40 C ATOM 289 C ILE A 20 -23.975 -6.903 -8.396 1.00 70.22 C ATOM 290 O ILE A 20 -25.117 -7.356 -8.319 1.00 54.12 O ATOM 291 CB ILE A 20 -23.798 -4.499 -7.750 1.00 34.10 C ATOM 292 CG1 ILE A 20 -25.307 -4.366 -7.966 1.00 13.12 C ATOM 293 CG2 ILE A 20 -23.041 -4.103 -9.008 1.00 42.53 C ATOM 294 CD1 ILE A 20 -25.808 -2.942 -7.869 1.00 12.12 C ATOM 0 H ILE A 20 -21.441 -5.352 -7.560 1.00 52.54 H new ATOM 0 HA ILE A 20 -23.907 -6.162 -6.381 1.00 35.40 H new ATOM 0 HB ILE A 20 -23.504 -3.825 -6.945 1.00 34.10 H new ATOM 0 HG12 ILE A 20 -25.562 -4.766 -8.947 1.00 13.12 H new ATOM 0 HG13 ILE A 20 -25.827 -4.977 -7.228 1.00 13.12 H new ATOM 0 HG21 ILE A 20 -23.304 -3.082 -9.285 1.00 42.53 H new ATOM 0 HG22 ILE A 20 -21.969 -4.164 -8.822 1.00 42.53 H new ATOM 0 HG23 ILE A 20 -23.307 -4.779 -9.821 1.00 42.53 H new ATOM 0 HD11 ILE A 20 -26.885 -2.923 -8.033 1.00 12.12 H new ATOM 0 HD12 ILE A 20 -25.584 -2.544 -6.879 1.00 12.12 H new ATOM 0 HD13 ILE A 20 -25.316 -2.331 -8.625 1.00 12.12 H new ATOM 306 N LYS A 21 -23.140 -7.214 -9.382 1.00 22.44 N ATOM 307 CA LYS A 21 -23.525 -8.126 -10.452 1.00 64.42 C ATOM 308 C LYS A 21 -23.831 -9.515 -9.900 1.00 54.21 C ATOM 309 O LYS A 21 -24.904 -10.068 -10.146 1.00 5.21 O ATOM 310 CB LYS A 21 -22.411 -8.216 -11.498 1.00 72.42 C ATOM 311 CG LYS A 21 -22.361 -7.023 -12.437 1.00 63.50 C ATOM 312 CD LYS A 21 -23.670 -6.849 -13.189 1.00 21.55 C ATOM 313 CE LYS A 21 -23.435 -6.388 -14.619 1.00 25.52 C ATOM 314 NZ LYS A 21 -24.709 -6.046 -15.308 1.00 74.42 N ATOM 0 H LYS A 21 -22.192 -6.847 -9.462 1.00 22.44 H new ATOM 0 HA LYS A 21 -24.427 -7.734 -10.922 1.00 64.42 H new ATOM 0 HB2 LYS A 21 -21.452 -8.307 -10.988 1.00 72.42 H new ATOM 0 HB3 LYS A 21 -22.548 -9.124 -12.085 1.00 72.42 H new ATOM 0 HG2 LYS A 21 -22.145 -6.119 -11.867 1.00 63.50 H new ATOM 0 HG3 LYS A 21 -21.546 -7.153 -13.149 1.00 63.50 H new ATOM 0 HD2 LYS A 21 -24.215 -7.793 -13.195 1.00 21.55 H new ATOM 0 HD3 LYS A 21 -24.295 -6.123 -12.670 1.00 21.55 H new ATOM 0 HE2 LYS A 21 -22.779 -5.518 -14.617 1.00 25.52 H new ATOM 0 HE3 LYS A 21 -22.922 -7.173 -15.174 1.00 25.52 H new ATOM 0 HZ1 LYS A 21 -24.630 -6.278 -16.319 1.00 74.42 H new ATOM 0 HZ2 LYS A 21 -25.488 -6.591 -14.887 1.00 74.42 H new ATOM 0 HZ3 LYS A 21 -24.900 -5.029 -15.200 1.00 74.42 H new ATOM 328 N ARG A 22 -22.884 -10.072 -9.152 1.00 54.14 N ATOM 329 CA ARG A 22 -23.054 -11.396 -8.565 1.00 53.54 C ATOM 330 C ARG A 22 -24.320 -11.455 -7.716 1.00 34.12 C ATOM 331 O ARG A 22 -24.915 -12.519 -7.542 1.00 12.01 O ATOM 332 CB ARG A 22 -21.837 -11.759 -7.712 1.00 54.44 C ATOM 333 CG ARG A 22 -21.639 -10.845 -6.514 1.00 52.10 C ATOM 334 CD ARG A 22 -20.767 -11.498 -5.454 1.00 21.34 C ATOM 335 NE ARG A 22 -20.706 -10.704 -4.230 1.00 3.14 N ATOM 336 CZ ARG A 22 -20.148 -11.132 -3.103 1.00 31.34 C ATOM 337 NH1 ARG A 22 -19.606 -12.341 -3.045 1.00 12.02 N ATOM 338 NH2 ARG A 22 -20.131 -10.351 -2.030 1.00 54.24 N ATOM 0 H ARG A 22 -21.991 -9.627 -8.938 1.00 54.14 H new ATOM 0 HA ARG A 22 -23.148 -12.117 -9.377 1.00 53.54 H new ATOM 0 HB2 ARG A 22 -21.943 -12.786 -7.362 1.00 54.44 H new ATOM 0 HB3 ARG A 22 -20.944 -11.725 -8.336 1.00 54.44 H new ATOM 0 HG2 ARG A 22 -21.181 -9.911 -6.839 1.00 52.10 H new ATOM 0 HG3 ARG A 22 -22.608 -10.592 -6.084 1.00 52.10 H new ATOM 0 HD2 ARG A 22 -21.157 -12.489 -5.224 1.00 21.34 H new ATOM 0 HD3 ARG A 22 -19.760 -11.635 -5.847 1.00 21.34 H new ATOM 0 HE ARG A 22 -21.114 -9.769 -4.241 1.00 3.14 H new ATOM 0 HH11 ARG A 22 -19.617 -12.945 -3.867 1.00 12.02 H new ATOM 0 HH12 ARG A 22 -19.178 -12.667 -2.178 1.00 12.02 H new ATOM 0 HH21 ARG A 22 -20.547 -9.420 -2.070 1.00 54.24 H new ATOM 0 HH22 ARG A 22 -19.702 -10.681 -1.166 1.00 54.24 H new ATOM 352 N LYS A 23 -24.727 -10.306 -7.188 1.00 52.52 N ATOM 353 CA LYS A 23 -25.923 -10.225 -6.357 1.00 64.02 C ATOM 354 C LYS A 23 -27.116 -10.869 -7.056 1.00 44.14 C ATOM 355 O LYS A 23 -27.879 -11.614 -6.442 1.00 62.40 O ATOM 356 CB LYS A 23 -26.240 -8.765 -6.024 1.00 61.42 C ATOM 357 CG LYS A 23 -27.223 -8.603 -4.878 1.00 53.01 C ATOM 358 CD LYS A 23 -26.894 -7.386 -4.029 1.00 72.42 C ATOM 359 CE LYS A 23 -25.817 -7.699 -3.002 1.00 11.43 C ATOM 360 NZ LYS A 23 -25.370 -6.476 -2.278 1.00 32.32 N ATOM 0 H LYS A 23 -24.246 -9.417 -7.321 1.00 52.52 H new ATOM 0 HA LYS A 23 -25.730 -10.768 -5.432 1.00 64.02 H new ATOM 0 HB2 LYS A 23 -25.313 -8.249 -5.773 1.00 61.42 H new ATOM 0 HB3 LYS A 23 -26.645 -8.278 -6.911 1.00 61.42 H new ATOM 0 HG2 LYS A 23 -28.234 -8.508 -5.275 1.00 53.01 H new ATOM 0 HG3 LYS A 23 -27.208 -9.497 -4.255 1.00 53.01 H new ATOM 0 HD2 LYS A 23 -26.560 -6.572 -4.672 1.00 72.42 H new ATOM 0 HD3 LYS A 23 -27.794 -7.041 -3.520 1.00 72.42 H new ATOM 0 HE2 LYS A 23 -26.199 -8.426 -2.285 1.00 11.43 H new ATOM 0 HE3 LYS A 23 -24.963 -8.159 -3.499 1.00 11.43 H new ATOM 0 HZ1 LYS A 23 -24.636 -6.731 -1.587 1.00 32.32 H new ATOM 0 HZ2 LYS A 23 -24.983 -5.792 -2.959 1.00 32.32 H new ATOM 0 HZ3 LYS A 23 -26.179 -6.051 -1.782 1.00 32.32 H new ATOM 374 N ARG A 24 -27.269 -10.577 -8.344 1.00 33.22 N ATOM 375 CA ARG A 24 -28.369 -11.128 -9.126 1.00 33.30 C ATOM 376 C ARG A 24 -27.856 -11.755 -10.419 1.00 74.12 C ATOM 377 O ARG A 24 -27.797 -12.978 -10.546 1.00 0.31 O ATOM 378 CB ARG A 24 -29.392 -10.037 -9.446 1.00 53.14 C ATOM 379 CG ARG A 24 -28.809 -8.633 -9.437 1.00 63.52 C ATOM 380 CD ARG A 24 -29.587 -7.700 -10.351 1.00 73.43 C ATOM 381 NE ARG A 24 -29.926 -6.443 -9.690 1.00 31.22 N ATOM 382 CZ ARG A 24 -30.800 -6.349 -8.694 1.00 20.02 C ATOM 383 NH1 ARG A 24 -31.419 -7.433 -8.246 1.00 54.53 N ATOM 384 NH2 ARG A 24 -31.055 -5.169 -8.143 1.00 33.22 N ATOM 0 H ARG A 24 -26.645 -9.962 -8.867 1.00 33.22 H new ATOM 0 HA ARG A 24 -28.851 -11.905 -8.532 1.00 33.30 H new ATOM 0 HB2 ARG A 24 -29.826 -10.234 -10.426 1.00 53.14 H new ATOM 0 HB3 ARG A 24 -30.204 -10.089 -8.721 1.00 53.14 H new ATOM 0 HG2 ARG A 24 -28.820 -8.240 -8.420 1.00 63.52 H new ATOM 0 HG3 ARG A 24 -27.767 -8.669 -9.754 1.00 63.52 H new ATOM 0 HD2 ARG A 24 -28.997 -7.492 -11.244 1.00 73.43 H new ATOM 0 HD3 ARG A 24 -30.501 -8.194 -10.680 1.00 73.43 H new ATOM 0 HE ARG A 24 -29.467 -5.591 -10.010 1.00 31.22 H new ATOM 0 HH11 ARG A 24 -31.224 -8.342 -8.666 1.00 54.53 H new ATOM 0 HH12 ARG A 24 -32.090 -7.358 -7.481 1.00 54.53 H new ATOM 0 HH21 ARG A 24 -30.580 -4.333 -8.484 1.00 33.22 H new ATOM 0 HH22 ARG A 24 -31.726 -5.098 -7.378 1.00 33.22 H new ATOM 398 N GLN A 25 -27.488 -10.909 -11.375 1.00 50.45 N ATOM 399 CA GLN A 25 -26.982 -11.380 -12.659 1.00 24.31 C ATOM 400 C GLN A 25 -25.972 -10.396 -13.240 1.00 62.44 C ATOM 401 O GLN A 25 -26.025 -9.200 -12.959 1.00 13.40 O ATOM 402 CB GLN A 25 -28.135 -11.586 -13.642 1.00 14.11 C ATOM 403 CG GLN A 25 -28.795 -12.951 -13.528 1.00 55.44 C ATOM 404 CD GLN A 25 -29.541 -13.345 -14.788 1.00 52.20 C ATOM 405 OE1 GLN A 25 -29.819 -12.507 -15.647 1.00 22.12 O ATOM 406 NE2 GLN A 25 -29.870 -14.626 -14.905 1.00 60.02 N ATOM 0 H GLN A 25 -27.531 -9.894 -11.285 1.00 50.45 H new ATOM 0 HA GLN A 25 -26.480 -12.334 -12.495 1.00 24.31 H new ATOM 0 HB2 GLN A 25 -28.886 -10.814 -13.476 1.00 14.11 H new ATOM 0 HB3 GLN A 25 -27.763 -11.455 -14.658 1.00 14.11 H new ATOM 0 HG2 GLN A 25 -28.035 -13.701 -13.311 1.00 55.44 H new ATOM 0 HG3 GLN A 25 -29.488 -12.946 -12.686 1.00 55.44 H new ATOM 0 HE21 GLN A 25 -29.620 -15.286 -14.169 1.00 60.02 H new ATOM 0 HE22 GLN A 25 -30.373 -14.950 -15.731 1.00 60.02 H new ATOM 415 N GLN A 26 -25.053 -10.910 -14.052 1.00 3.31 N ATOM 416 CA GLN A 26 -24.030 -10.075 -14.672 1.00 31.32 C ATOM 417 C GLN A 26 -24.658 -9.055 -15.615 1.00 73.03 C ATOM 418 O GLN A 26 -25.342 -9.418 -16.573 1.00 62.14 O ATOM 419 CB GLN A 26 -23.027 -10.943 -15.434 1.00 53.03 C ATOM 420 CG GLN A 26 -22.068 -11.701 -14.531 1.00 35.43 C ATOM 421 CD GLN A 26 -22.655 -13.001 -14.017 1.00 74.30 C ATOM 422 OE1 GLN A 26 -23.276 -13.038 -12.954 1.00 70.51 O ATOM 423 NE2 GLN A 26 -22.462 -14.077 -14.771 1.00 73.20 N ATOM 0 H GLN A 26 -24.996 -11.899 -14.296 1.00 3.31 H new ATOM 0 HA GLN A 26 -23.507 -9.537 -13.881 1.00 31.32 H new ATOM 0 HB2 GLN A 26 -23.572 -11.657 -16.051 1.00 53.03 H new ATOM 0 HB3 GLN A 26 -22.452 -10.310 -16.111 1.00 53.03 H new ATOM 0 HG2 GLN A 26 -21.150 -11.913 -15.079 1.00 35.43 H new ATOM 0 HG3 GLN A 26 -21.796 -11.070 -13.685 1.00 35.43 H new ATOM 0 HE21 GLN A 26 -21.941 -14.001 -15.645 1.00 73.20 H new ATOM 0 HE22 GLN A 26 -22.835 -14.980 -14.476 1.00 73.20 H new TER 432 GLN A 26