USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 246 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.697 K(o=-0.7,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.455 X(o=-0.46,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.239 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.989 11.482 -5.533 1.00 0.00 N ATOM 2 CA LYS A 1 -14.803 10.275 -5.232 1.00 0.00 C ATOM 3 C LYS A 1 -13.927 9.027 -5.156 1.00 0.00 C ATOM 4 O LYS A 1 -12.963 8.887 -5.908 1.00 0.00 O ATOM 5 CB LYS A 1 -15.862 10.115 -6.325 1.00 0.00 C ATOM 6 CG LYS A 1 -17.287 10.125 -5.797 1.00 0.00 C ATOM 7 CD LYS A 1 -17.817 11.543 -5.648 1.00 0.00 C ATOM 8 CE LYS A 1 -19.287 11.551 -5.262 1.00 0.00 C ATOM 9 NZ LYS A 1 -20.031 12.653 -5.931 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.609 12.316 -5.579 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.280 11.618 -4.784 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.508 11.357 -6.447 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.284 10.398 -4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.747 10.919 -7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.686 9.179 -6.855 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.931 9.564 -6.474 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.322 9.619 -4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.238 12.071 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.683 12.083 -6.585 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -19.737 10.595 -5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.378 11.656 -4.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.029 12.624 -5.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.618 13.567 -5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.966 12.539 -6.963 1.00 0.00 H new ATOM 25 N ARG A 2 -14.271 8.124 -4.242 1.00 0.00 N ATOM 26 CA ARG A 2 -13.516 6.888 -4.069 1.00 0.00 C ATOM 27 C ARG A 2 -14.308 5.689 -4.583 1.00 0.00 C ATOM 28 O ARG A 2 -15.144 5.133 -3.873 1.00 0.00 O ATOM 29 CB ARG A 2 -13.160 6.688 -2.593 1.00 0.00 C ATOM 30 CG ARG A 2 -11.733 7.085 -2.252 1.00 0.00 C ATOM 31 CD ARG A 2 -11.484 8.562 -2.519 1.00 0.00 C ATOM 32 NE ARG A 2 -10.774 9.205 -1.416 1.00 0.00 N ATOM 33 CZ ARG A 2 -10.126 10.363 -1.525 1.00 0.00 C ATOM 34 NH1 ARG A 2 -10.096 11.006 -2.686 1.00 0.00 N ATOM 35 NH2 ARG A 2 -9.507 10.878 -0.472 1.00 0.00 N ATOM 0 H ARG A 2 -15.066 8.225 -3.611 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.597 6.967 -4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -13.847 7.271 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.309 5.641 -2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.534 6.866 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.038 6.486 -2.840 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.905 8.672 -3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.436 9.067 -2.681 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.775 8.739 -0.509 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.571 10.613 -3.499 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.598 11.893 -2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.527 10.387 0.422 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.011 11.765 -0.556 1.00 0.00 H new ATOM 49 N PHE A 3 -14.036 5.298 -5.825 1.00 0.00 N ATOM 50 CA PHE A 3 -14.723 4.165 -6.436 1.00 0.00 C ATOM 51 C PHE A 3 -13.955 2.868 -6.196 1.00 0.00 C ATOM 52 O PHE A 3 -14.540 1.785 -6.172 1.00 0.00 O ATOM 53 CB PHE A 3 -14.896 4.399 -7.938 1.00 0.00 C ATOM 54 CG PHE A 3 -16.234 3.961 -8.463 1.00 0.00 C ATOM 55 CD1 PHE A 3 -16.626 2.635 -8.381 1.00 0.00 C ATOM 56 CD2 PHE A 3 -17.101 4.878 -9.038 1.00 0.00 C ATOM 57 CE1 PHE A 3 -17.856 2.230 -8.863 1.00 0.00 C ATOM 58 CE2 PHE A 3 -18.333 4.480 -9.522 1.00 0.00 C ATOM 59 CZ PHE A 3 -18.711 3.154 -9.434 1.00 0.00 C ATOM 0 H PHE A 3 -13.346 5.748 -6.427 1.00 0.00 H new ATOM 0 HA PHE A 3 -15.706 4.074 -5.973 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -14.761 5.460 -8.150 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.112 3.864 -8.474 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -15.962 1.909 -7.935 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.810 5.916 -9.108 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -18.149 1.193 -8.794 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.999 5.204 -9.968 1.00 0.00 H new ATOM 0 HZ PHE A 3 -19.673 2.840 -9.811 1.00 0.00 H new ATOM 69 N TRP A 4 -12.642 2.985 -6.019 1.00 0.00 N ATOM 70 CA TRP A 4 -11.793 1.822 -5.780 1.00 0.00 C ATOM 71 C TRP A 4 -12.283 1.031 -4.565 1.00 0.00 C ATOM 72 O TRP A 4 -12.263 1.535 -3.443 1.00 0.00 O ATOM 73 CB TRP A 4 -10.342 2.270 -5.560 1.00 0.00 C ATOM 74 CG TRP A 4 -9.331 1.492 -6.334 1.00 0.00 C ATOM 75 CD1 TRP A 4 -9.586 0.468 -7.169 1.00 0.00 C ATOM 76 CD2 TRP A 4 -7.910 1.678 -6.339 1.00 0.00 C ATOM 77 NE1 TRP A 4 -8.418 -0.014 -7.711 1.00 0.00 N ATOM 78 CE2 TRP A 4 -7.370 0.717 -7.215 1.00 0.00 C ATOM 79 CE3 TRP A 4 -7.042 2.562 -5.692 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -6.005 0.615 -7.458 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -5.685 2.460 -5.935 1.00 0.00 C ATOM 82 CH2 TRP A 4 -5.177 1.494 -6.812 1.00 0.00 C ATOM 0 H TRP A 4 -12.143 3.874 -6.037 1.00 0.00 H new ATOM 0 HA TRP A 4 -11.843 1.175 -6.656 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -10.255 3.323 -5.829 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -10.108 2.191 -4.498 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -10.570 0.079 -7.383 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.344 -0.787 -8.372 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -7.425 3.311 -5.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.611 -0.131 -8.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.005 3.137 -5.440 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.112 1.441 -6.982 1.00 0.00 H new ATOM 93 N PRO A 5 -12.733 -0.221 -4.769 1.00 0.00 N ATOM 94 CA PRO A 5 -13.229 -1.066 -3.684 1.00 0.00 C ATOM 95 C PRO A 5 -12.111 -1.814 -2.961 1.00 0.00 C ATOM 96 O PRO A 5 -12.230 -3.005 -2.676 1.00 0.00 O ATOM 97 CB PRO A 5 -14.140 -2.047 -4.418 1.00 0.00 C ATOM 98 CG PRO A 5 -13.513 -2.210 -5.761 1.00 0.00 C ATOM 99 CD PRO A 5 -12.803 -0.912 -6.072 1.00 0.00 C ATOM 0 HA PRO A 5 -13.724 -0.488 -2.903 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -14.203 -2.999 -3.892 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.156 -1.660 -4.499 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.811 -3.044 -5.761 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.268 -2.428 -6.516 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.809 -1.089 -6.483 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.352 -0.323 -6.807 1.00 0.00 H new ATOM 107 N LEU A 6 -11.023 -1.107 -2.667 1.00 0.00 N ATOM 108 CA LEU A 6 -9.886 -1.703 -1.980 1.00 0.00 C ATOM 109 C LEU A 6 -8.923 -0.624 -1.491 1.00 0.00 C ATOM 110 O LEU A 6 -7.711 -0.833 -1.440 1.00 0.00 O ATOM 111 CB LEU A 6 -9.157 -2.671 -2.912 1.00 0.00 C ATOM 112 CG LEU A 6 -8.373 -3.783 -2.209 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.784 -5.148 -2.742 1.00 0.00 C ATOM 114 CD2 LEU A 6 -6.875 -3.574 -2.381 1.00 0.00 C ATOM 0 H LEU A 6 -10.907 -0.120 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.257 -2.252 -1.115 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.888 -3.129 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.469 -2.101 -3.536 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.606 -3.744 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.216 -5.925 -2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.849 -5.302 -2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.582 -5.197 -3.812 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.335 -4.374 -1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.626 -3.583 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.590 -2.614 -1.950 1.00 0.00 H new ATOM 126 N VAL A 7 -9.472 0.534 -1.137 1.00 0.00 N ATOM 127 CA VAL A 7 -8.668 1.651 -0.657 1.00 0.00 C ATOM 128 C VAL A 7 -8.021 1.346 0.694 1.00 0.00 C ATOM 129 O VAL A 7 -6.809 1.500 0.852 1.00 0.00 O ATOM 130 CB VAL A 7 -9.510 2.936 -0.535 1.00 0.00 C ATOM 131 CG1 VAL A 7 -8.617 4.132 -0.239 1.00 0.00 C ATOM 132 CG2 VAL A 7 -10.319 3.167 -1.803 1.00 0.00 C ATOM 0 H VAL A 7 -10.474 0.723 -1.174 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.881 1.805 -1.396 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.206 2.816 0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.228 5.031 -0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.086 3.966 0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.896 4.257 -1.047 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.907 4.079 -1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.643 3.267 -2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.987 2.321 -1.968 1.00 0.00 H new ATOM 142 N PRO A 8 -8.812 0.915 1.696 1.00 0.00 N ATOM 143 CA PRO A 8 -8.284 0.602 3.030 1.00 0.00 C ATOM 144 C PRO A 8 -7.271 -0.540 3.008 1.00 0.00 C ATOM 145 O PRO A 8 -6.526 -0.737 3.967 1.00 0.00 O ATOM 146 CB PRO A 8 -9.526 0.199 3.833 1.00 0.00 C ATOM 147 CG PRO A 8 -10.547 -0.168 2.813 1.00 0.00 C ATOM 148 CD PRO A 8 -10.269 0.700 1.619 1.00 0.00 C ATOM 0 HA PRO A 8 -7.746 1.450 3.454 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.312 -0.640 4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.873 1.020 4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.477 -1.224 2.553 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.555 0.000 3.192 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.556 0.210 0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.819 1.640 1.667 1.00 0.00 H new ATOM 156 N VAL A 9 -7.246 -1.291 1.910 1.00 0.00 N ATOM 157 CA VAL A 9 -6.319 -2.408 1.774 1.00 0.00 C ATOM 158 C VAL A 9 -5.192 -2.073 0.804 1.00 0.00 C ATOM 159 O VAL A 9 -4.084 -2.598 0.919 1.00 0.00 O ATOM 160 CB VAL A 9 -7.033 -3.685 1.285 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.171 -4.911 1.545 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.394 -3.832 1.949 1.00 0.00 C ATOM 0 H VAL A 9 -7.855 -1.146 1.105 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.905 -2.590 2.766 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.190 -3.598 0.210 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.691 -5.802 1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.225 -4.810 1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.979 -5.001 2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.879 -4.739 1.589 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.267 -3.893 3.030 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.013 -2.969 1.705 1.00 0.00 H new ATOM 172 N ALA A 10 -5.481 -1.198 -0.157 1.00 0.00 N ATOM 173 CA ALA A 10 -4.488 -0.796 -1.149 1.00 0.00 C ATOM 174 C ALA A 10 -3.187 -0.364 -0.485 1.00 0.00 C ATOM 175 O ALA A 10 -2.101 -0.625 -0.998 1.00 0.00 O ATOM 176 CB ALA A 10 -5.030 0.325 -2.022 1.00 0.00 C ATOM 0 H ALA A 10 -6.393 -0.755 -0.269 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.276 -1.661 -1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.276 0.612 -2.755 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.927 -0.017 -2.538 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.276 1.185 -1.399 1.00 0.00 H new ATOM 182 N ILE A 11 -3.304 0.297 0.663 1.00 0.00 N ATOM 183 CA ILE A 11 -2.138 0.762 1.394 1.00 0.00 C ATOM 184 C ILE A 11 -1.562 -0.328 2.294 1.00 0.00 C ATOM 185 O ILE A 11 -0.717 -0.057 3.147 1.00 0.00 O ATOM 186 CB ILE A 11 -2.473 1.999 2.248 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.768 1.776 3.031 1.00 0.00 C ATOM 188 CG2 ILE A 11 -2.581 3.238 1.373 1.00 0.00 C ATOM 189 CD1 ILE A 11 -3.742 2.366 4.424 1.00 0.00 C ATOM 0 H ILE A 11 -4.196 0.521 1.104 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.390 1.031 0.648 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.664 2.154 2.962 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.598 2.213 2.476 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.960 0.705 3.102 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.818 4.102 1.994 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.633 3.407 0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.370 3.094 0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.693 2.170 4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.933 1.912 4.996 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.581 3.442 4.360 1.00 0.00 H new ATOM 201 N ASN A 12 -2.012 -1.560 2.091 1.00 0.00 N ATOM 202 CA ASN A 12 -1.529 -2.689 2.874 1.00 0.00 C ATOM 203 C ASN A 12 -0.633 -3.576 2.017 1.00 0.00 C ATOM 204 O ASN A 12 0.310 -4.191 2.513 1.00 0.00 O ATOM 205 CB ASN A 12 -2.702 -3.501 3.423 1.00 0.00 C ATOM 206 CG ASN A 12 -2.247 -4.657 4.291 1.00 0.00 C ATOM 207 OD1 ASN A 12 -1.061 -4.799 4.586 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.192 -5.493 4.706 1.00 0.00 N ATOM 0 H ASN A 12 -2.712 -1.802 1.390 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.949 -2.306 3.714 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.352 -2.848 4.004 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.295 -3.885 2.593 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.946 -6.290 5.293 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.164 -5.338 4.438 1.00 0.00 H new ATOM 215 N THR A 13 -0.937 -3.627 0.723 1.00 0.00 N ATOM 216 CA THR A 13 -0.163 -4.428 -0.217 1.00 0.00 C ATOM 217 C THR A 13 0.639 -3.532 -1.160 1.00 0.00 C ATOM 218 O THR A 13 1.667 -3.944 -1.695 1.00 0.00 O ATOM 219 CB THR A 13 -1.089 -5.339 -1.023 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.068 -5.928 -0.186 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.357 -6.458 -1.733 1.00 0.00 C ATOM 0 H THR A 13 -1.716 -3.121 0.302 1.00 0.00 H new ATOM 0 HA THR A 13 0.534 -5.043 0.352 1.00 0.00 H new ATOM 0 HB THR A 13 -1.548 -4.694 -1.772 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.651 -6.506 -0.721 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.072 -7.067 -2.286 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.371 -6.035 -2.425 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.158 -7.079 -1.000 1.00 0.00 H new ATOM 229 N VAL A 14 0.163 -2.303 -1.356 1.00 0.00 N ATOM 230 CA VAL A 14 0.841 -1.353 -2.229 1.00 0.00 C ATOM 231 C VAL A 14 1.780 -0.456 -1.431 1.00 0.00 C ATOM 232 O VAL A 14 2.788 0.026 -1.949 1.00 0.00 O ATOM 233 CB VAL A 14 -0.163 -0.474 -3.000 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.544 0.317 -4.089 1.00 0.00 C ATOM 235 CG2 VAL A 14 -1.277 -1.325 -3.589 1.00 0.00 C ATOM 0 H VAL A 14 -0.688 -1.945 -0.922 1.00 0.00 H new ATOM 0 HA VAL A 14 1.418 -1.937 -2.946 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.608 0.233 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.182 0.931 -4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.302 0.959 -3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.020 -0.371 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.976 -0.686 -4.129 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.851 -2.058 -4.274 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.804 -1.841 -2.786 1.00 0.00 H new ATOM 245 N ALA A 15 1.440 -0.237 -0.164 1.00 0.00 N ATOM 246 CA ALA A 15 2.245 0.598 0.712 1.00 0.00 C ATOM 247 C ALA A 15 3.492 -0.143 1.183 1.00 0.00 C ATOM 248 O ALA A 15 4.571 0.440 1.291 1.00 0.00 O ATOM 249 CB ALA A 15 1.419 1.056 1.903 1.00 0.00 C ATOM 0 H ALA A 15 0.608 -0.630 0.277 1.00 0.00 H new ATOM 0 HA ALA A 15 2.567 1.473 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.032 1.681 2.552 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.561 1.630 1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.070 0.186 2.460 1.00 0.00 H new ATOM 255 N ALA A 16 3.331 -1.431 1.463 1.00 0.00 N ATOM 256 CA ALA A 16 4.438 -2.260 1.925 1.00 0.00 C ATOM 257 C ALA A 16 5.384 -2.614 0.780 1.00 0.00 C ATOM 258 O ALA A 16 6.535 -2.985 1.007 1.00 0.00 O ATOM 259 CB ALA A 16 3.909 -3.524 2.582 1.00 0.00 C ATOM 0 H ALA A 16 2.443 -1.925 1.378 1.00 0.00 H new ATOM 0 HA ALA A 16 5.003 -1.686 2.660 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.745 -4.134 2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.284 -3.257 3.434 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.318 -4.089 1.861 1.00 0.00 H new ATOM 265 N GLY A 17 4.892 -2.498 -0.451 1.00 0.00 N ATOM 266 CA GLY A 17 5.711 -2.812 -1.607 1.00 0.00 C ATOM 267 C GLY A 17 6.437 -1.599 -2.152 1.00 0.00 C ATOM 268 O GLY A 17 7.667 -1.564 -2.180 1.00 0.00 O ATOM 0 H GLY A 17 3.943 -2.193 -0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.440 -3.575 -1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.082 -3.236 -2.389 1.00 0.00 H new ATOM 272 N ILE A 18 5.674 -0.603 -2.591 1.00 0.00 N ATOM 273 CA ILE A 18 6.250 0.617 -3.142 1.00 0.00 C ATOM 274 C ILE A 18 6.972 1.424 -2.068 1.00 0.00 C ATOM 275 O ILE A 18 8.008 2.036 -2.330 1.00 0.00 O ATOM 276 CB ILE A 18 5.171 1.503 -3.795 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.329 0.683 -4.775 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.813 2.686 -4.501 1.00 0.00 C ATOM 279 CD1 ILE A 18 5.126 0.121 -5.931 1.00 0.00 C ATOM 0 H ILE A 18 4.654 -0.618 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 18 6.968 0.309 -3.902 1.00 0.00 H new ATOM 0 HB ILE A 18 4.514 1.884 -3.013 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.856 -0.138 -4.237 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.528 1.310 -5.167 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.038 3.302 -4.957 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.372 3.281 -3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.491 2.324 -5.274 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.466 -0.449 -6.585 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.577 0.938 -6.493 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.910 -0.533 -5.549 1.00 0.00 H new ATOM 291 N ASN A 19 6.416 1.426 -0.863 1.00 0.00 N ATOM 292 CA ASN A 19 7.006 2.163 0.248 1.00 0.00 C ATOM 293 C ASN A 19 7.699 1.219 1.227 1.00 0.00 C ATOM 294 O ASN A 19 7.280 1.078 2.376 1.00 0.00 O ATOM 295 CB ASN A 19 5.930 2.977 0.973 1.00 0.00 C ATOM 296 CG ASN A 19 6.430 4.339 1.410 1.00 0.00 C ATOM 297 OD1 ASN A 19 5.724 5.341 1.289 1.00 0.00 O ATOM 298 ND2 ASN A 19 7.655 4.385 1.921 1.00 0.00 N ATOM 0 H ASN A 19 5.558 0.926 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 19 7.756 2.843 -0.157 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.070 3.103 0.316 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.586 2.422 1.846 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.045 5.275 2.231 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.206 3.530 2.003 1.00 0.00 H new ATOM 305 N LEU A 20 8.764 0.575 0.762 1.00 0.00 N ATOM 306 CA LEU A 20 9.518 -0.356 1.596 1.00 0.00 C ATOM 307 C LEU A 20 10.760 -0.860 0.865 1.00 0.00 C ATOM 308 O LEU A 20 11.828 -0.995 1.461 1.00 0.00 O ATOM 309 CB LEU A 20 8.635 -1.536 2.008 1.00 0.00 C ATOM 310 CG LEU A 20 8.829 -2.019 3.447 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.741 -1.458 4.350 1.00 0.00 C ATOM 312 CD2 LEU A 20 8.835 -3.540 3.503 1.00 0.00 C ATOM 0 H LEU A 20 9.125 0.680 -0.186 1.00 0.00 H new ATOM 0 HA LEU A 20 9.839 0.176 2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.591 -1.253 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.829 -2.369 1.332 1.00 0.00 H new ATOM 0 HG LEU A 20 9.793 -1.657 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.895 -1.812 5.369 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.781 -0.369 4.334 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.766 -1.790 3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.974 -3.866 4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.886 -3.922 3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.649 -3.924 2.888 1.00 0.00 H new ATOM 324 N TYR A 21 10.612 -1.132 -0.428 1.00 0.00 N ATOM 325 CA TYR A 21 11.726 -1.616 -1.236 1.00 0.00 C ATOM 326 C TYR A 21 12.910 -0.660 -1.153 1.00 0.00 C ATOM 327 O TYR A 21 13.937 -0.980 -0.557 1.00 0.00 O ATOM 328 CB TYR A 21 11.293 -1.784 -2.692 1.00 0.00 C ATOM 329 CG TYR A 21 11.818 -3.047 -3.337 1.00 0.00 C ATOM 330 CD1 TYR A 21 11.421 -4.298 -2.884 1.00 0.00 C ATOM 331 CD2 TYR A 21 12.714 -2.986 -4.398 1.00 0.00 C ATOM 332 CE1 TYR A 21 11.899 -5.455 -3.471 1.00 0.00 C ATOM 333 CE2 TYR A 21 13.198 -4.138 -4.990 1.00 0.00 C ATOM 334 CZ TYR A 21 12.787 -5.369 -4.524 1.00 0.00 C ATOM 335 OH TYR A 21 13.266 -6.517 -5.110 1.00 0.00 O ATOM 0 H TYR A 21 9.735 -1.026 -0.937 1.00 0.00 H new ATOM 0 HA TYR A 21 12.034 -2.585 -0.843 1.00 0.00 H new ATOM 0 HB2 TYR A 21 10.204 -1.787 -2.741 1.00 0.00 H new ATOM 0 HB3 TYR A 21 11.636 -0.923 -3.266 1.00 0.00 H new ATOM 0 HD1 TYR A 21 10.727 -4.369 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 21 13.037 -2.023 -4.766 1.00 0.00 H new ATOM 0 HE1 TYR A 21 11.579 -6.420 -3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 21 13.894 -4.074 -5.813 1.00 0.00 H new ATOM 0 HH TYR A 21 13.880 -6.282 -5.837 1.00 0.00 H new ATOM 345 N LYS A 22 12.755 0.517 -1.749 1.00 0.00 N ATOM 346 CA LYS A 22 13.810 1.525 -1.739 1.00 0.00 C ATOM 347 C LYS A 22 14.227 1.872 -0.312 1.00 0.00 C ATOM 348 O LYS A 22 15.335 2.355 -0.080 1.00 0.00 O ATOM 349 CB LYS A 22 13.343 2.786 -2.466 1.00 0.00 C ATOM 350 CG LYS A 22 14.475 3.737 -2.827 1.00 0.00 C ATOM 351 CD LYS A 22 14.507 4.031 -4.318 1.00 0.00 C ATOM 352 CE LYS A 22 14.855 5.485 -4.590 1.00 0.00 C ATOM 353 NZ LYS A 22 14.989 5.761 -6.048 1.00 0.00 N ATOM 0 H LYS A 22 11.909 0.797 -2.245 1.00 0.00 H new ATOM 0 HA LYS A 22 14.675 1.111 -2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.819 2.497 -3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.624 3.312 -1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.358 4.669 -2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.427 3.303 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.238 3.384 -4.802 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.536 3.800 -4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.083 6.128 -4.168 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.788 5.735 -4.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.227 6.763 -6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.743 5.166 -6.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.091 5.547 -6.526 1.00 0.00 H new ATOM 367 N ALA A 23 13.334 1.623 0.644 1.00 0.00 N ATOM 368 CA ALA A 23 13.617 1.912 2.044 1.00 0.00 C ATOM 369 C ALA A 23 14.738 1.028 2.574 1.00 0.00 C ATOM 370 O ALA A 23 15.790 1.518 2.985 1.00 0.00 O ATOM 371 CB ALA A 23 12.360 1.735 2.884 1.00 0.00 C ATOM 0 H ALA A 23 12.411 1.223 0.473 1.00 0.00 H new ATOM 0 HA ALA A 23 13.946 2.949 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.586 1.954 3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.587 2.416 2.529 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.006 0.708 2.797 1.00 0.00 H new ATOM 377 N ILE A 24 14.502 -0.277 2.566 1.00 0.00 N ATOM 378 CA ILE A 24 15.484 -1.238 3.048 1.00 0.00 C ATOM 379 C ILE A 24 16.480 -1.625 1.965 1.00 0.00 C ATOM 380 O ILE A 24 17.347 -2.476 2.170 1.00 0.00 O ATOM 381 CB ILE A 24 14.807 -2.513 3.571 1.00 0.00 C ATOM 382 CG1 ILE A 24 13.657 -2.159 4.516 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.819 -3.409 4.269 1.00 0.00 C ATOM 384 CD1 ILE A 24 14.102 -1.425 5.762 1.00 0.00 C ATOM 0 H ILE A 24 13.635 -0.695 2.229 1.00 0.00 H new ATOM 0 HA ILE A 24 16.018 -0.746 3.861 1.00 0.00 H new ATOM 0 HB ILE A 24 14.398 -3.059 2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.934 -1.544 3.981 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.142 -3.075 4.808 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.320 -4.307 4.633 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.603 -3.689 3.566 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.260 -2.874 5.110 1.00 0.00 H new ATOM 0 HD11 ILE A 24 13.235 -1.207 6.385 1.00 0.00 H new ATOM 0 HD12 ILE A 24 14.802 -2.047 6.320 1.00 0.00 H new ATOM 0 HD13 ILE A 24 14.590 -0.492 5.480 1.00 0.00 H new ATOM 396 N ARG A 25 16.347 -0.994 0.817 1.00 0.00 N ATOM 397 CA ARG A 25 17.221 -1.252 -0.316 1.00 0.00 C ATOM 398 C ARG A 25 18.186 -0.100 -0.553 1.00 0.00 C ATOM 399 O ARG A 25 18.943 -0.092 -1.525 1.00 0.00 O ATOM 400 CB ARG A 25 16.392 -1.492 -1.571 1.00 0.00 C ATOM 401 CG ARG A 25 17.207 -1.973 -2.761 1.00 0.00 C ATOM 402 CD ARG A 25 16.577 -3.194 -3.413 1.00 0.00 C ATOM 403 NE ARG A 25 16.606 -4.361 -2.535 1.00 0.00 N ATOM 404 CZ ARG A 25 16.224 -5.580 -2.906 1.00 0.00 C ATOM 405 NH1 ARG A 25 15.784 -5.798 -4.141 1.00 0.00 N ATOM 406 NH2 ARG A 25 16.283 -6.585 -2.044 1.00 0.00 N ATOM 0 H ARG A 25 15.632 -0.288 0.640 1.00 0.00 H new ATOM 0 HA ARG A 25 17.806 -2.142 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.620 -2.229 -1.350 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.882 -0.567 -1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 25 17.290 -1.171 -3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 25 18.219 -2.215 -2.436 1.00 0.00 H new ATOM 0 HD2 ARG A 25 15.545 -2.969 -3.682 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.105 -3.424 -4.338 1.00 0.00 H new ATOM 0 HE ARG A 25 16.939 -4.233 -1.579 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.738 -5.029 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 25 15.492 -6.735 -4.421 1.00 0.00 H new ATOM 0 HH21 ARG A 25 16.621 -6.424 -1.095 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.990 -7.519 -2.329 1.00 0.00 H new ATOM 420 N ARG A 26 18.150 0.864 0.343 1.00 0.00 N ATOM 421 CA ARG A 26 19.010 2.033 0.257 1.00 0.00 C ATOM 422 C ARG A 26 19.213 2.664 1.631 1.00 0.00 C ATOM 423 O ARG A 26 19.141 3.882 1.785 1.00 0.00 O ATOM 424 CB ARG A 26 18.417 3.059 -0.713 1.00 0.00 C ATOM 425 CG ARG A 26 19.422 3.595 -1.720 1.00 0.00 C ATOM 426 CD ARG A 26 20.341 4.632 -1.094 1.00 0.00 C ATOM 427 NE ARG A 26 19.959 5.994 -1.460 1.00 0.00 N ATOM 428 CZ ARG A 26 20.761 7.048 -1.332 1.00 0.00 C ATOM 429 NH1 ARG A 26 21.989 6.904 -0.850 1.00 0.00 N ATOM 430 NH2 ARG A 26 20.334 8.253 -1.689 1.00 0.00 N ATOM 0 H ARG A 26 17.527 0.863 1.150 1.00 0.00 H new ATOM 0 HA ARG A 26 19.982 1.712 -0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 26 17.586 2.601 -1.250 1.00 0.00 H new ATOM 0 HB3 ARG A 26 18.007 3.892 -0.142 1.00 0.00 H new ATOM 0 HG2 ARG A 26 20.017 2.772 -2.115 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.892 4.039 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 26 20.319 4.528 -0.009 1.00 0.00 H new ATOM 0 HD3 ARG A 26 21.367 4.446 -1.411 1.00 0.00 H new ATOM 0 HE ARG A 26 19.023 6.146 -1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 26 22.324 5.981 -0.575 1.00 0.00 H new ATOM 0 HH12 ARG A 26 22.598 7.717 -0.755 1.00 0.00 H new ATOM 0 HH21 ARG A 26 19.392 8.371 -2.061 1.00 0.00 H new ATOM 0 HH22 ARG A 26 20.948 9.061 -1.591 1.00 0.00 H new ATOM 444 N LYS A 27 19.470 1.825 2.630 1.00 0.00 N ATOM 445 CA LYS A 27 19.686 2.298 3.991 1.00 0.00 C ATOM 446 C LYS A 27 21.174 2.466 4.280 1.00 0.00 C ATOM 447 O LYS A 27 21.886 1.441 4.326 1.00 0.00 O ATOM 448 CB LYS A 27 19.063 1.329 4.997 1.00 0.00 C ATOM 449 CG LYS A 27 18.390 2.021 6.171 1.00 0.00 C ATOM 450 CD LYS A 27 18.652 1.291 7.480 1.00 0.00 C ATOM 451 CE LYS A 27 17.398 0.610 8.002 1.00 0.00 C ATOM 452 NZ LYS A 27 16.498 1.567 8.705 1.00 0.00 N ATOM 453 OXT LYS A 27 21.616 3.620 4.456 1.00 0.00 O ATOM 0 H LYS A 27 19.534 0.813 2.521 1.00 0.00 H new ATOM 0 HA LYS A 27 19.204 3.271 4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 27 18.330 0.707 4.484 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.838 0.662 5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.754 3.046 6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.316 2.076 5.994 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.435 0.548 7.332 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.019 1.998 8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.862 0.151 7.172 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.678 -0.193 8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.654 1.064 9.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.001 1.987 9.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.210 2.320 8.048 1.00 0.00 H new TER 467 LYS A 27