USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 214 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 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.501 1.732 -2.073 1.00 0.00 N ATOM 2 CA PRO A 1 10.659 2.912 -1.760 1.00 0.00 C ATOM 3 C PRO A 1 10.387 2.986 -0.216 1.00 0.00 C ATOM 4 O PRO A 1 11.370 2.866 0.528 1.00 0.00 O ATOM 5 CB PRO A 1 9.520 2.644 -2.781 1.00 0.00 C ATOM 6 CG PRO A 1 10.220 2.168 -4.048 1.00 0.00 C ATOM 7 CD PRO A 1 11.470 1.469 -3.525 1.00 0.00 C ATOM 0 H2 PRO A 1 11.162 0.916 -1.563 1.00 0.00 H new ATOM 0 H3 PRO A 1 12.460 1.897 -1.768 1.00 0.00 H new ATOM 0 HA PRO A 1 11.033 3.928 -1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 1 8.827 1.890 -2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 1 8.939 3.547 -2.968 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.591 1.488 -4.622 1.00 0.00 H new ATOM 0 HG3 PRO A 1 10.471 3.001 -4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.433 0.399 -3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 1 12.366 1.855 -4.011 1.00 0.00 H new ATOM 16 N GLN A 2 9.166 3.341 0.273 1.00 0.00 N ATOM 17 CA GLN A 2 8.852 3.455 1.725 1.00 0.00 C ATOM 18 C GLN A 2 8.220 2.122 2.232 1.00 0.00 C ATOM 19 O GLN A 2 6.997 2.025 2.402 1.00 0.00 O ATOM 20 CB GLN A 2 8.000 4.745 1.963 1.00 0.00 C ATOM 21 CG GLN A 2 7.895 5.295 3.411 1.00 0.00 C ATOM 22 CD GLN A 2 9.146 6.042 3.908 1.00 0.00 C ATOM 23 OE1 GLN A 2 10.070 5.432 4.443 1.00 0.00 O ATOM 24 NE2 GLN A 2 9.207 7.357 3.747 1.00 0.00 N ATOM 0 H GLN A 2 8.372 3.556 -0.330 1.00 0.00 H new ATOM 0 HA GLN A 2 9.750 3.584 2.329 1.00 0.00 H new ATOM 0 HB2 GLN A 2 8.410 5.536 1.335 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.989 4.547 1.607 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.040 5.968 3.468 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.692 4.464 4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.435 7.853 3.302 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.026 7.873 4.068 1.00 0.00 H new ATOM 33 N ASN A 3 9.062 1.081 2.487 1.00 0.00 N ATOM 34 CA ASN A 3 8.693 -0.178 3.223 1.00 0.00 C ATOM 35 C ASN A 3 7.846 -1.125 2.325 1.00 0.00 C ATOM 36 O ASN A 3 6.660 -0.853 2.103 1.00 0.00 O ATOM 37 CB ASN A 3 8.068 -0.054 4.651 1.00 0.00 C ATOM 38 CG ASN A 3 8.965 0.635 5.693 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.777 -0.012 6.352 1.00 0.00 O ATOM 40 ND2 ASN A 3 8.841 1.943 5.862 1.00 0.00 N ATOM 0 H ASN A 3 10.036 1.087 2.184 1.00 0.00 H new ATOM 0 HA ASN A 3 9.671 -0.608 3.437 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.132 0.500 4.575 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.819 -1.052 5.011 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.423 2.426 6.546 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.163 2.467 5.308 1.00 0.00 H new ATOM 47 N ALA A 4 8.463 -2.221 1.806 1.00 0.00 N ATOM 48 CA ALA A 4 7.791 -3.331 1.052 1.00 0.00 C ATOM 49 C ALA A 4 7.186 -2.897 -0.324 1.00 0.00 C ATOM 50 O ALA A 4 5.972 -2.694 -0.458 1.00 0.00 O ATOM 51 CB ALA A 4 6.871 -4.245 1.900 1.00 0.00 C ATOM 0 H ALA A 4 9.468 -2.367 1.900 1.00 0.00 H new ATOM 0 HA ALA A 4 8.616 -3.993 0.788 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.434 -5.014 1.262 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.455 -4.717 2.690 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.075 -3.648 2.345 1.00 0.00 H new ATOM 57 N LYS A 5 8.071 -2.746 -1.344 1.00 0.00 N ATOM 58 CA LYS A 5 7.743 -2.452 -2.772 1.00 0.00 C ATOM 59 C LYS A 5 7.544 -0.916 -2.971 1.00 0.00 C ATOM 60 O LYS A 5 8.529 -0.293 -3.379 1.00 0.00 O ATOM 61 CB LYS A 5 6.802 -3.480 -3.506 1.00 0.00 C ATOM 62 CG LYS A 5 6.784 -3.425 -5.054 1.00 0.00 C ATOM 63 CD LYS A 5 5.865 -4.472 -5.713 1.00 0.00 C ATOM 64 CE LYS A 5 5.819 -4.368 -7.246 1.00 0.00 C ATOM 65 NZ LYS A 5 4.939 -5.407 -7.803 1.00 0.00 N ATOM 0 H LYS A 5 9.076 -2.829 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 5 8.609 -2.682 -3.393 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.096 -4.485 -3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.784 -3.325 -3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.466 -2.431 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.800 -3.566 -5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.205 -5.469 -5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.855 -4.358 -5.318 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.459 -3.382 -7.540 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.824 -4.476 -7.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.918 -5.325 -8.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.299 -6.346 -7.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.977 -5.286 -7.426 1.00 0.00 H new ATOM 79 N LEU A 6 6.339 -0.324 -2.749 1.00 0.00 N ATOM 80 CA LEU A 6 6.049 1.103 -3.092 1.00 0.00 C ATOM 81 C LEU A 6 5.832 1.858 -1.743 1.00 0.00 C ATOM 82 O LEU A 6 6.841 2.301 -1.184 1.00 0.00 O ATOM 83 CB LEU A 6 5.005 1.294 -4.261 1.00 0.00 C ATOM 84 CG LEU A 6 5.085 0.522 -5.634 1.00 0.00 C ATOM 85 CD1 LEU A 6 3.769 0.658 -6.438 1.00 0.00 C ATOM 86 CD2 LEU A 6 6.286 0.929 -6.528 1.00 0.00 C ATOM 0 H LEU A 6 5.547 -0.813 -2.332 1.00 0.00 H new ATOM 0 HA LEU A 6 6.892 1.589 -3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.026 1.068 -3.838 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.009 2.356 -4.505 1.00 0.00 H new ATOM 0 HG LEU A 6 5.242 -0.520 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.859 0.114 -7.378 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.944 0.245 -5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.576 1.711 -6.645 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.265 0.350 -7.451 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.221 1.991 -6.764 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.218 0.732 -5.998 1.00 0.00 H new ATOM 98 N LYS A 7 4.584 2.029 -1.229 1.00 0.00 N ATOM 99 CA LYS A 7 4.279 2.897 -0.053 1.00 0.00 C ATOM 100 C LYS A 7 3.491 2.024 0.971 1.00 0.00 C ATOM 101 O LYS A 7 2.256 2.037 0.996 1.00 0.00 O ATOM 102 CB LYS A 7 3.497 4.174 -0.535 1.00 0.00 C ATOM 103 CG LYS A 7 4.284 5.342 -1.190 1.00 0.00 C ATOM 104 CD LYS A 7 4.924 6.366 -0.222 1.00 0.00 C ATOM 105 CE LYS A 7 5.707 7.523 -0.876 1.00 0.00 C ATOM 106 NZ LYS A 7 4.848 8.607 -1.397 1.00 0.00 N ATOM 0 H LYS A 7 3.760 1.570 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 7 5.178 3.268 0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.742 3.846 -1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.966 4.579 0.327 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.074 4.917 -1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.609 5.878 -1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.134 6.793 0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.598 5.831 0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.398 7.940 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.309 7.125 -1.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.442 9.348 -1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.205 8.224 -2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.291 9.014 -0.618 1.00 0.00 H new ATOM 120 N ILE A 8 4.203 1.227 1.816 1.00 0.00 N ATOM 121 CA ILE A 8 3.619 0.454 2.981 1.00 0.00 C ATOM 122 C ILE A 8 2.822 -0.773 2.393 1.00 0.00 C ATOM 123 O ILE A 8 1.594 -0.695 2.260 1.00 0.00 O ATOM 124 CB ILE A 8 2.824 1.167 4.150 1.00 0.00 C ATOM 125 CG1 ILE A 8 2.522 0.256 5.383 1.00 0.00 C ATOM 126 CG2 ILE A 8 1.480 1.796 3.671 1.00 0.00 C ATOM 127 CD1 ILE A 8 1.206 0.551 6.132 1.00 0.00 C ATOM 0 H ILE A 8 5.209 1.093 1.718 1.00 0.00 H new ATOM 0 HA ILE A 8 4.507 0.194 3.557 1.00 0.00 H new ATOM 0 HB ILE A 8 3.512 1.950 4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.502 -0.781 5.048 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.348 0.347 6.089 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.979 2.270 4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.681 2.542 2.902 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.839 1.016 3.261 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.100 -0.141 6.968 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.223 1.574 6.507 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.364 0.428 5.451 1.00 0.00 H new ATOM 139 N LYS A 9 3.518 -1.890 2.032 1.00 0.00 N ATOM 140 CA LYS A 9 2.926 -3.180 1.536 1.00 0.00 C ATOM 141 C LYS A 9 2.277 -2.980 0.127 1.00 0.00 C ATOM 142 O LYS A 9 1.092 -2.639 0.031 1.00 0.00 O ATOM 143 CB LYS A 9 2.012 -3.938 2.566 1.00 0.00 C ATOM 144 CG LYS A 9 1.774 -5.452 2.330 1.00 0.00 C ATOM 145 CD LYS A 9 0.731 -6.088 3.276 1.00 0.00 C ATOM 146 CE LYS A 9 0.482 -7.600 3.085 1.00 0.00 C ATOM 147 NZ LYS A 9 1.512 -8.459 3.706 1.00 0.00 N ATOM 0 H LYS A 9 4.536 -1.924 2.078 1.00 0.00 H new ATOM 0 HA LYS A 9 3.758 -3.875 1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.449 -3.816 3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.041 -3.443 2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.451 -5.601 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.721 -5.979 2.446 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.051 -5.919 4.304 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.216 -5.564 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.491 -7.854 3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.435 -7.819 2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.279 -9.458 3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.440 -8.245 3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.543 -8.279 4.730 1.00 0.00 H new ATOM 161 N ARG A 10 3.070 -3.199 -0.956 1.00 0.00 N ATOM 162 CA ARG A 10 2.604 -3.232 -2.394 1.00 0.00 C ATOM 163 C ARG A 10 2.156 -1.769 -2.865 1.00 0.00 C ATOM 164 O ARG A 10 3.046 -0.940 -2.627 1.00 0.00 O ATOM 165 CB ARG A 10 1.760 -4.523 -2.709 1.00 0.00 C ATOM 166 CG ARG A 10 2.503 -5.891 -2.767 1.00 0.00 C ATOM 167 CD ARG A 10 1.666 -7.114 -3.199 1.00 0.00 C ATOM 168 NE ARG A 10 1.394 -7.144 -4.671 1.00 0.00 N ATOM 169 CZ ARG A 10 0.197 -6.934 -5.281 1.00 0.00 C ATOM 170 NH1 ARG A 10 -0.980 -6.747 -4.669 1.00 0.00 N ATOM 171 NH2 ARG A 10 0.195 -6.914 -6.601 1.00 0.00 N ATOM 0 H ARG A 10 4.073 -3.362 -0.866 1.00 0.00 H new ATOM 0 HA ARG A 10 3.403 -3.414 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.977 -4.601 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.265 -4.372 -3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.343 -5.793 -3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.920 -6.095 -1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.190 -8.026 -2.913 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.719 -7.108 -2.660 1.00 0.00 H new ATOM 0 HE ARG A 10 2.189 -7.342 -5.279 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.032 -6.755 -3.650 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.824 -6.597 -5.222 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.065 -7.052 -7.114 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.677 -6.760 -7.107 1.00 0.00 H new ATOM 185 N PRO A 11 0.961 -1.283 -3.405 1.00 0.00 N ATOM 186 CA PRO A 11 0.671 0.192 -3.503 1.00 0.00 C ATOM 187 C PRO A 11 0.450 0.907 -2.108 1.00 0.00 C ATOM 188 O PRO A 11 1.018 0.440 -1.114 1.00 0.00 O ATOM 189 CB PRO A 11 -0.437 0.290 -4.582 1.00 0.00 C ATOM 190 CG PRO A 11 -0.327 -0.976 -5.403 1.00 0.00 C ATOM 191 CD PRO A 11 0.086 -2.007 -4.369 1.00 0.00 C ATOM 0 HA PRO A 11 1.524 0.790 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.422 0.374 -4.124 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.299 1.173 -5.205 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.274 -1.235 -5.878 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.413 -0.881 -6.198 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.785 -2.429 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.618 -2.837 -4.834 1.00 0.00 H new ATOM 199 N VAL A 12 -0.280 2.057 -2.040 1.00 0.00 N ATOM 200 CA VAL A 12 -0.292 3.031 -0.898 1.00 0.00 C ATOM 201 C VAL A 12 -1.196 2.414 0.227 1.00 0.00 C ATOM 202 O VAL A 12 -2.417 2.366 0.062 1.00 0.00 O ATOM 203 CB VAL A 12 -0.715 4.498 -1.341 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.704 5.555 -0.189 1.00 0.00 C ATOM 205 CG2 VAL A 12 0.114 5.112 -2.518 1.00 0.00 C ATOM 0 H VAL A 12 -0.897 2.345 -2.800 1.00 0.00 H new ATOM 0 HA VAL A 12 0.716 3.175 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.736 4.313 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.005 6.526 -0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.399 5.249 0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.301 5.629 0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.256 6.113 -2.740 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.164 5.168 -2.233 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.012 4.483 -3.402 1.00 0.00 H new ATOM 215 N LYS A 13 -0.589 1.988 1.364 1.00 0.00 N ATOM 216 CA LYS A 13 -1.284 1.619 2.651 1.00 0.00 C ATOM 217 C LYS A 13 -2.172 0.336 2.489 1.00 0.00 C ATOM 218 O LYS A 13 -3.404 0.416 2.384 1.00 0.00 O ATOM 219 CB LYS A 13 -2.036 2.777 3.406 1.00 0.00 C ATOM 220 CG LYS A 13 -1.223 4.019 3.854 1.00 0.00 C ATOM 221 CD LYS A 13 -2.086 5.157 4.456 1.00 0.00 C ATOM 222 CE LYS A 13 -1.341 6.454 4.839 1.00 0.00 C ATOM 223 NZ LYS A 13 -1.011 7.321 3.687 1.00 0.00 N ATOM 0 H LYS A 13 0.424 1.885 1.426 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.459 1.389 3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.843 3.124 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.500 2.347 4.293 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.484 3.709 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.674 4.409 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.866 5.410 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.584 4.774 5.346 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.954 7.019 5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.420 6.192 5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.513 8.170 4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.401 6.801 3.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.887 7.602 3.202 1.00 0.00 H new ATOM 237 N VAL A 14 -1.527 -0.865 2.453 1.00 0.00 N ATOM 238 CA VAL A 14 -2.197 -2.223 2.475 1.00 0.00 C ATOM 239 C VAL A 14 -2.828 -2.461 1.048 1.00 0.00 C ATOM 240 O VAL A 14 -4.038 -2.266 0.885 1.00 0.00 O ATOM 241 CB VAL A 14 -3.116 -2.598 3.732 1.00 0.00 C ATOM 242 CG1 VAL A 14 -3.668 -4.056 3.754 1.00 0.00 C ATOM 243 CG2 VAL A 14 -2.484 -2.309 5.126 1.00 0.00 C ATOM 0 H VAL A 14 -0.510 -0.931 2.407 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.425 -2.967 2.670 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.947 -1.913 3.567 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.276 -4.201 4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.278 -4.227 2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.836 -4.760 3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.184 -2.597 5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.563 -2.882 5.234 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.262 -1.245 5.211 1.00 0.00 H new ATOM 253 N GLN A 15 -2.015 -2.888 0.036 1.00 0.00 N ATOM 254 CA GLN A 15 -2.481 -3.314 -1.340 1.00 0.00 C ATOM 255 C GLN A 15 -2.921 -2.030 -2.208 1.00 0.00 C ATOM 256 O GLN A 15 -2.165 -1.059 -2.062 1.00 0.00 O ATOM 257 CB GLN A 15 -3.377 -4.621 -1.315 1.00 0.00 C ATOM 258 CG GLN A 15 -2.710 -5.952 -0.916 1.00 0.00 C ATOM 259 CD GLN A 15 -3.696 -7.126 -0.916 1.00 0.00 C ATOM 260 OE1 GLN A 15 -4.009 -7.684 -1.967 1.00 0.00 O ATOM 261 NE2 GLN A 15 -4.205 -7.525 0.240 1.00 0.00 N ATOM 0 H GLN A 15 -1.003 -2.950 0.145 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.659 -3.707 -1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.205 -4.444 -0.629 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.808 -4.749 -2.308 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.894 -6.167 -1.606 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.270 -5.851 0.076 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.938 -7.054 1.105 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.864 -8.303 0.266 1.00 0.00 H new ATOM 270 N PRO A 16 -4.060 -1.871 -3.004 1.00 0.00 N ATOM 271 CA PRO A 16 -4.511 -0.508 -3.466 1.00 0.00 C ATOM 272 C PRO A 16 -4.958 0.488 -2.334 1.00 0.00 C ATOM 273 O PRO A 16 -4.815 0.165 -1.149 1.00 0.00 O ATOM 274 CB PRO A 16 -5.658 -0.900 -4.436 1.00 0.00 C ATOM 275 CG PRO A 16 -5.121 -2.077 -5.219 1.00 0.00 C ATOM 276 CD PRO A 16 -4.283 -2.791 -4.172 1.00 0.00 C ATOM 0 HA PRO A 16 -3.705 0.074 -3.913 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.562 -1.168 -3.890 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.918 -0.072 -5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.920 -2.710 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.524 -1.761 -6.074 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.787 -3.700 -3.843 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.327 -3.094 -4.599 1.00 0.00 H new ATOM 284 N ILE A 17 -5.374 1.736 -2.692 1.00 0.00 N ATOM 285 CA ILE A 17 -5.105 2.985 -1.902 1.00 0.00 C ATOM 286 C ILE A 17 -6.066 2.970 -0.657 1.00 0.00 C ATOM 287 O ILE A 17 -7.283 3.044 -0.831 1.00 0.00 O ATOM 288 CB ILE A 17 -5.193 4.282 -2.834 1.00 0.00 C ATOM 289 CG1 ILE A 17 -4.180 4.314 -4.067 1.00 0.00 C ATOM 290 CG2 ILE A 17 -5.064 5.630 -2.033 1.00 0.00 C ATOM 291 CD1 ILE A 17 -4.573 5.075 -5.357 1.00 0.00 C ATOM 0 H ILE A 17 -5.910 1.910 -3.542 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.085 3.021 -1.519 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.197 4.196 -3.249 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.243 4.740 -3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.974 3.281 -4.347 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.132 6.471 -2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.868 5.696 -1.300 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.103 5.658 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.769 4.992 -6.088 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.485 4.644 -5.770 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.743 6.126 -5.122 1.00 0.00 H new ATOM 303 N ALA A 18 -5.487 2.931 0.572 1.00 0.00 N ATOM 304 CA ALA A 18 -6.188 3.146 1.882 1.00 0.00 C ATOM 305 C ALA A 18 -7.074 1.930 2.299 1.00 0.00 C ATOM 306 O ALA A 18 -8.305 1.975 2.181 1.00 0.00 O ATOM 307 CB ALA A 18 -6.849 4.534 2.098 1.00 0.00 C ATOM 0 H ALA A 18 -4.491 2.744 0.690 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.373 3.189 2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.321 4.563 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.088 5.313 2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.602 4.702 1.328 1.00 0.00 H new ATOM 313 N ARG A 19 -6.434 0.825 2.770 1.00 0.00 N ATOM 314 CA ARG A 19 -7.105 -0.401 3.332 1.00 0.00 C ATOM 315 C ARG A 19 -7.758 -1.310 2.223 1.00 0.00 C ATOM 316 O ARG A 19 -8.958 -1.603 2.291 1.00 0.00 O ATOM 317 CB ARG A 19 -7.893 -0.176 4.676 1.00 0.00 C ATOM 318 CG ARG A 19 -8.157 -1.427 5.555 1.00 0.00 C ATOM 319 CD ARG A 19 -8.829 -1.122 6.899 1.00 0.00 C ATOM 320 NE ARG A 19 -9.068 -2.383 7.654 1.00 0.00 N ATOM 321 CZ ARG A 19 -8.337 -2.860 8.697 1.00 0.00 C ATOM 322 NH1 ARG A 19 -7.259 -2.274 9.238 1.00 0.00 N ATOM 323 NH2 ARG A 19 -8.725 -4.005 9.226 1.00 0.00 N ATOM 0 H ARG A 19 -5.417 0.751 2.774 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.310 -1.044 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.341 0.549 5.275 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.854 0.277 4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.784 -2.123 4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.209 -1.932 5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.199 -0.453 7.485 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.774 -0.605 6.732 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.864 -2.948 7.358 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.920 -1.387 8.865 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.778 -2.715 10.022 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.540 -4.490 8.851 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.210 -4.405 10.010 1.00 0.00 H new ATOM 337 N ARG A 20 -6.963 -1.758 1.210 1.00 0.00 N ATOM 338 CA ARG A 20 -7.369 -2.688 0.107 1.00 0.00 C ATOM 339 C ARG A 20 -8.095 -1.863 -1.010 1.00 0.00 C ATOM 340 O ARG A 20 -7.379 -1.073 -1.632 1.00 0.00 O ATOM 341 CB ARG A 20 -7.911 -4.120 0.496 1.00 0.00 C ATOM 342 CG ARG A 20 -6.960 -5.061 1.277 1.00 0.00 C ATOM 343 CD ARG A 20 -7.582 -6.419 1.631 1.00 0.00 C ATOM 344 NE ARG A 20 -6.609 -7.246 2.389 1.00 0.00 N ATOM 345 CZ ARG A 20 -6.898 -8.333 3.150 1.00 0.00 C ATOM 346 NH1 ARG A 20 -8.117 -8.855 3.356 1.00 0.00 N ATOM 347 NH2 ARG A 20 -5.884 -8.933 3.745 1.00 0.00 N ATOM 0 H ARG A 20 -5.987 -1.473 1.133 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.465 -3.094 -0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.814 -3.987 1.091 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.206 -4.628 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.061 -5.228 0.683 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.648 -4.565 2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.484 -6.270 2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.881 -6.939 0.721 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.628 -6.971 2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.935 -8.429 2.920 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.226 -9.678 3.948 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.937 -8.576 3.622 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.048 -9.754 4.328 1.00 0.00 H new ATOM 361 N VAL A 21 -9.418 -2.005 -1.300 1.00 0.00 N ATOM 362 CA VAL A 21 -10.011 -1.622 -2.631 1.00 0.00 C ATOM 363 C VAL A 21 -10.535 -0.141 -2.498 1.00 0.00 C ATOM 364 O VAL A 21 -11.750 0.060 -2.376 1.00 0.00 O ATOM 365 CB VAL A 21 -11.058 -2.689 -3.200 1.00 0.00 C ATOM 366 CG1 VAL A 21 -11.612 -2.345 -4.619 1.00 0.00 C ATOM 367 CG2 VAL A 21 -10.569 -4.173 -3.248 1.00 0.00 C ATOM 0 H VAL A 21 -10.099 -2.379 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 21 -9.252 -1.645 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.845 -2.609 -2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.315 -3.117 -4.932 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.121 -1.382 -4.587 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.787 -2.296 -5.330 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.361 -4.804 -3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.688 -4.245 -3.886 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.316 -4.506 -2.241 1.00 0.00 H new ATOM 377 N TYR A 22 -9.637 0.884 -2.564 1.00 0.00 N ATOM 378 CA TYR A 22 -9.966 2.340 -2.745 1.00 0.00 C ATOM 379 C TYR A 22 -10.013 2.617 -4.247 1.00 0.00 C ATOM 380 O TYR A 22 -10.875 2.084 -4.944 1.00 0.00 O ATOM 381 CB TYR A 22 -9.017 3.507 -2.342 1.00 0.00 C ATOM 382 CG TYR A 22 -9.330 4.884 -2.937 1.00 0.00 C ATOM 383 CD1 TYR A 22 -10.189 5.768 -2.277 1.00 0.00 C ATOM 384 CD2 TYR A 22 -8.699 5.288 -4.118 1.00 0.00 C ATOM 385 CE1 TYR A 22 -10.409 7.043 -2.792 1.00 0.00 C ATOM 386 CE2 TYR A 22 -8.921 6.563 -4.630 1.00 0.00 C ATOM 387 CZ TYR A 22 -9.776 7.439 -3.966 1.00 0.00 C ATOM 388 OH TYR A 22 -9.992 8.692 -4.466 1.00 0.00 O ATOM 0 H TYR A 22 -8.633 0.721 -2.491 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.834 2.381 -2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.028 3.595 -1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.001 3.235 -2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.683 5.462 -1.367 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.037 4.608 -4.634 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.071 7.725 -2.280 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.431 6.873 -5.541 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.474 8.809 -5.290 1.00 0.00 H new TER 398 TYR A 22