USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 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+ -169:sc= -0.0186 (180deg=-0.164) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.11 K(o=-1.1,f=-1.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 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 -22.649 -3.214 4.548 1.00 0.00 N ATOM 2 CA LYS A 1 -21.716 -3.542 5.657 1.00 0.00 C ATOM 3 C LYS A 1 -20.367 -2.859 5.464 1.00 0.00 C ATOM 4 O LYS A 1 -19.720 -2.452 6.430 1.00 0.00 O ATOM 5 CB LYS A 1 -21.536 -5.061 5.707 1.00 0.00 C ATOM 6 CG LYS A 1 -22.624 -5.778 6.493 1.00 0.00 C ATOM 7 CD LYS A 1 -22.128 -6.214 7.861 1.00 0.00 C ATOM 8 CE LYS A 1 -23.160 -7.068 8.580 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.257 -6.245 9.159 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.607 -3.534 4.795 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.656 -2.186 4.393 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.337 -3.693 3.679 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.135 -3.180 6.596 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -21.519 -5.450 4.689 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.568 -5.289 6.152 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.484 -5.119 6.610 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -22.964 -6.649 5.934 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -21.201 -6.777 7.751 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.898 -5.335 8.463 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -23.580 -7.793 7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.673 -7.634 9.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -24.939 -6.865 9.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -23.860 -5.570 9.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -24.739 -5.724 8.399 1.00 0.00 H new ATOM 25 N ARG A 2 -19.946 -2.735 4.208 1.00 0.00 N ATOM 26 CA ARG A 2 -18.673 -2.101 3.887 1.00 0.00 C ATOM 27 C ARG A 2 -18.860 -0.997 2.852 1.00 0.00 C ATOM 28 O ARG A 2 -19.598 -1.163 1.881 1.00 0.00 O ATOM 29 CB ARG A 2 -17.677 -3.140 3.367 1.00 0.00 C ATOM 30 CG ARG A 2 -16.243 -2.877 3.797 1.00 0.00 C ATOM 31 CD ARG A 2 -15.807 -3.824 4.903 1.00 0.00 C ATOM 32 NE ARG A 2 -16.514 -3.563 6.156 1.00 0.00 N ATOM 33 CZ ARG A 2 -16.138 -4.054 7.335 1.00 0.00 C ATOM 34 NH1 ARG A 2 -15.065 -4.829 7.429 1.00 0.00 N ATOM 35 NH2 ARG A 2 -16.836 -3.767 8.425 1.00 0.00 N ATOM 0 H ARG A 2 -20.469 -3.066 3.397 1.00 0.00 H new ATOM 0 HA ARG A 2 -18.278 -1.655 4.800 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -17.978 -4.127 3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -17.723 -3.162 2.278 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -15.579 -2.988 2.940 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -16.149 -1.847 4.141 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.988 -4.853 4.592 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -14.734 -3.724 5.064 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.344 -2.970 6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -14.522 -5.052 6.595 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -14.783 -5.202 8.336 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -17.661 -3.170 8.360 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -16.548 -4.143 9.329 1.00 0.00 H new ATOM 49 N PHE A 3 -18.187 0.128 3.065 1.00 0.00 N ATOM 50 CA PHE A 3 -18.280 1.260 2.149 1.00 0.00 C ATOM 51 C PHE A 3 -17.051 1.332 1.249 1.00 0.00 C ATOM 52 O PHE A 3 -17.168 1.367 0.023 1.00 0.00 O ATOM 53 CB PHE A 3 -18.434 2.566 2.931 1.00 0.00 C ATOM 54 CG PHE A 3 -19.865 2.976 3.135 1.00 0.00 C ATOM 55 CD1 PHE A 3 -20.548 3.671 2.151 1.00 0.00 C ATOM 56 CD2 PHE A 3 -20.528 2.664 4.312 1.00 0.00 C ATOM 57 CE1 PHE A 3 -21.864 4.049 2.337 1.00 0.00 C ATOM 58 CE2 PHE A 3 -21.844 3.038 4.503 1.00 0.00 C ATOM 59 CZ PHE A 3 -22.513 3.733 3.513 1.00 0.00 C ATOM 0 H PHE A 3 -17.571 0.281 3.864 1.00 0.00 H new ATOM 0 HA PHE A 3 -19.160 1.117 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -17.953 2.457 3.903 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.908 3.361 2.402 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.046 3.920 1.228 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.009 2.122 5.089 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -22.385 4.592 1.562 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -22.349 2.788 5.424 1.00 0.00 H new ATOM 0 HZ PHE A 3 -23.542 4.028 3.660 1.00 0.00 H new ATOM 69 N TRP A 4 -15.873 1.350 1.862 1.00 0.00 N ATOM 70 CA TRP A 4 -14.623 1.416 1.115 1.00 0.00 C ATOM 71 C TRP A 4 -14.294 0.057 0.496 1.00 0.00 C ATOM 72 O TRP A 4 -14.122 -0.931 1.209 1.00 0.00 O ATOM 73 CB TRP A 4 -13.484 1.864 2.032 1.00 0.00 C ATOM 74 CG TRP A 4 -13.415 3.341 2.221 1.00 0.00 C ATOM 75 CD1 TRP A 4 -14.244 4.244 1.663 1.00 0.00 C ATOM 76 CD2 TRP A 4 -12.478 4.080 3.014 1.00 0.00 C ATOM 77 NE1 TRP A 4 -13.896 5.516 2.048 1.00 0.00 N ATOM 78 CE2 TRP A 4 -12.810 5.440 2.882 1.00 0.00 C ATOM 79 CE3 TRP A 4 -11.393 3.724 3.821 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -12.098 6.448 3.528 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -10.686 4.725 4.461 1.00 0.00 C ATOM 82 CH2 TRP A 4 -11.041 6.072 4.312 1.00 0.00 C ATOM 0 H TRP A 4 -15.758 1.320 2.875 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.739 2.144 0.312 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -13.603 1.387 3.005 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -12.538 1.514 1.619 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -15.066 4.002 1.006 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -14.367 6.374 1.761 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.113 2.688 3.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -12.370 7.487 3.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -9.845 4.464 5.087 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -10.469 6.830 4.827 1.00 0.00 H new ATOM 93 N PRO A 5 -14.209 -0.016 -0.846 1.00 0.00 N ATOM 94 CA PRO A 5 -13.909 -1.267 -1.548 1.00 0.00 C ATOM 95 C PRO A 5 -12.442 -1.666 -1.447 1.00 0.00 C ATOM 96 O PRO A 5 -12.120 -2.836 -1.234 1.00 0.00 O ATOM 97 CB PRO A 5 -14.278 -0.951 -2.996 1.00 0.00 C ATOM 98 CG PRO A 5 -14.065 0.517 -3.124 1.00 0.00 C ATOM 99 CD PRO A 5 -14.409 1.108 -1.783 1.00 0.00 C ATOM 0 HA PRO A 5 -14.454 -2.110 -1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.652 -1.505 -3.695 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.312 -1.222 -3.210 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.033 0.739 -3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.696 0.935 -3.908 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.764 1.952 -1.540 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.436 1.473 -1.757 1.00 0.00 H new ATOM 107 N LEU A 6 -11.557 -0.692 -1.607 1.00 0.00 N ATOM 108 CA LEU A 6 -10.122 -0.948 -1.540 1.00 0.00 C ATOM 109 C LEU A 6 -9.343 0.333 -1.260 1.00 0.00 C ATOM 110 O LEU A 6 -8.280 0.566 -1.839 1.00 0.00 O ATOM 111 CB LEU A 6 -9.640 -1.573 -2.847 1.00 0.00 C ATOM 112 CG LEU A 6 -8.306 -2.319 -2.757 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.487 -3.791 -3.095 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.275 -1.684 -3.680 1.00 0.00 C ATOM 0 H LEU A 6 -11.805 0.281 -1.784 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.942 -1.641 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.403 -2.266 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.549 -0.786 -3.596 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.944 -2.246 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.526 -4.301 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.189 -4.242 -2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.875 -3.886 -4.109 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.333 -2.228 -3.602 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.634 -1.724 -4.709 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.119 -0.645 -3.391 1.00 0.00 H new ATOM 126 N VAL A 7 -9.876 1.159 -0.372 1.00 0.00 N ATOM 127 CA VAL A 7 -9.232 2.417 -0.014 1.00 0.00 C ATOM 128 C VAL A 7 -8.215 2.221 1.110 1.00 0.00 C ATOM 129 O VAL A 7 -7.081 2.693 1.017 1.00 0.00 O ATOM 130 CB VAL A 7 -10.258 3.487 0.416 1.00 0.00 C ATOM 131 CG1 VAL A 7 -9.649 4.877 0.320 1.00 0.00 C ATOM 132 CG2 VAL A 7 -11.521 3.395 -0.428 1.00 0.00 C ATOM 0 H VAL A 7 -10.754 0.982 0.115 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.718 2.764 -0.910 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.531 3.301 1.455 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.386 5.619 0.627 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.778 4.939 0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.345 5.071 -0.709 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.230 4.159 -0.107 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.270 3.551 -1.477 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.970 2.409 -0.305 1.00 0.00 H new ATOM 142 N PRO A 8 -8.604 1.526 2.197 1.00 0.00 N ATOM 143 CA PRO A 8 -7.721 1.280 3.335 1.00 0.00 C ATOM 144 C PRO A 8 -6.896 0.004 3.182 1.00 0.00 C ATOM 145 O PRO A 8 -6.313 -0.484 4.150 1.00 0.00 O ATOM 146 CB PRO A 8 -8.715 1.132 4.480 1.00 0.00 C ATOM 147 CG PRO A 8 -9.902 0.477 3.855 1.00 0.00 C ATOM 148 CD PRO A 8 -9.936 0.928 2.413 1.00 0.00 C ATOM 0 HA PRO A 8 -6.981 2.069 3.467 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.305 0.525 5.287 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.975 2.100 4.909 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.824 -0.608 3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.818 0.762 4.372 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.113 0.092 1.737 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.732 1.652 2.239 1.00 0.00 H new ATOM 156 N VAL A 9 -6.853 -0.538 1.968 1.00 0.00 N ATOM 157 CA VAL A 9 -6.102 -1.761 1.708 1.00 0.00 C ATOM 158 C VAL A 9 -4.892 -1.498 0.816 1.00 0.00 C ATOM 159 O VAL A 9 -3.908 -2.235 0.864 1.00 0.00 O ATOM 160 CB VAL A 9 -6.982 -2.834 1.039 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.303 -4.193 1.098 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.357 -2.888 1.691 1.00 0.00 C ATOM 0 H VAL A 9 -7.328 -0.151 1.152 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.763 -2.124 2.678 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.115 -2.563 -0.008 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.939 -4.939 0.621 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.347 -4.145 0.577 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.136 -4.471 2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.961 -3.652 1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.249 -3.131 2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.846 -1.919 1.590 1.00 0.00 H new ATOM 172 N ALA A 10 -4.971 -0.449 0.001 1.00 0.00 N ATOM 173 CA ALA A 10 -3.876 -0.104 -0.902 1.00 0.00 C ATOM 174 C ALA A 10 -2.544 -0.046 -0.163 1.00 0.00 C ATOM 175 O ALA A 10 -1.509 -0.429 -0.705 1.00 0.00 O ATOM 176 CB ALA A 10 -4.149 1.224 -1.590 1.00 0.00 C ATOM 0 H ALA A 10 -5.777 0.174 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.812 -0.888 -1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.322 1.464 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.072 1.153 -2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.249 2.009 -0.840 1.00 0.00 H new ATOM 182 N ILE A 11 -2.576 0.431 1.077 1.00 0.00 N ATOM 183 CA ILE A 11 -1.366 0.535 1.884 1.00 0.00 C ATOM 184 C ILE A 11 -1.047 -0.778 2.594 1.00 0.00 C ATOM 185 O ILE A 11 -0.197 -0.823 3.483 1.00 0.00 O ATOM 186 CB ILE A 11 -1.474 1.663 2.931 1.00 0.00 C ATOM 187 CG1 ILE A 11 -2.163 2.891 2.326 1.00 0.00 C ATOM 188 CG2 ILE A 11 -0.098 2.031 3.463 1.00 0.00 C ATOM 189 CD1 ILE A 11 -3.608 3.040 2.745 1.00 0.00 C ATOM 0 H ILE A 11 -3.425 0.751 1.544 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.557 0.770 1.193 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.079 1.304 3.764 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.614 3.786 2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.113 2.827 1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.194 2.828 4.200 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.357 1.158 3.930 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.531 2.371 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.032 3.930 2.279 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.171 2.162 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.664 3.136 3.829 1.00 0.00 H new ATOM 201 N ASN A 12 -1.724 -1.847 2.191 1.00 0.00 N ATOM 202 CA ASN A 12 -1.502 -3.159 2.780 1.00 0.00 C ATOM 203 C ASN A 12 -0.733 -4.048 1.808 1.00 0.00 C ATOM 204 O ASN A 12 0.049 -4.906 2.215 1.00 0.00 O ATOM 205 CB ASN A 12 -2.834 -3.810 3.144 1.00 0.00 C ATOM 206 CG ASN A 12 -2.657 -5.092 3.934 1.00 0.00 C ATOM 207 OD1 ASN A 12 -1.582 -5.695 3.930 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.713 -5.519 4.617 1.00 0.00 N ATOM 0 H ASN A 12 -2.432 -1.829 1.457 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.913 -3.037 3.689 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.431 -3.108 3.726 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.392 -4.023 2.232 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.653 -6.377 5.166 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.584 -4.989 4.593 1.00 0.00 H new ATOM 215 N THR A 13 -0.961 -3.823 0.516 1.00 0.00 N ATOM 216 CA THR A 13 -0.293 -4.589 -0.526 1.00 0.00 C ATOM 217 C THR A 13 0.709 -3.717 -1.279 1.00 0.00 C ATOM 218 O THR A 13 1.702 -4.213 -1.810 1.00 0.00 O ATOM 219 CB THR A 13 -1.318 -5.169 -1.503 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.344 -5.850 -0.803 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.716 -6.138 -2.496 1.00 0.00 C ATOM 0 H THR A 13 -1.606 -3.113 0.168 1.00 0.00 H new ATOM 0 HA THR A 13 0.246 -5.409 -0.051 1.00 0.00 H new ATOM 0 HB THR A 13 -1.714 -4.314 -2.051 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.991 -6.213 -1.443 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.497 -6.512 -3.159 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.047 -5.629 -3.085 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.264 -6.973 -1.961 1.00 0.00 H new ATOM 229 N VAL A 14 0.444 -2.413 -1.316 1.00 0.00 N ATOM 230 CA VAL A 14 1.327 -1.475 -1.998 1.00 0.00 C ATOM 231 C VAL A 14 2.401 -0.959 -1.046 1.00 0.00 C ATOM 232 O VAL A 14 3.487 -0.566 -1.470 1.00 0.00 O ATOM 233 CB VAL A 14 0.546 -0.278 -2.576 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.443 0.565 -3.469 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.678 -0.760 -3.342 1.00 0.00 C ATOM 0 H VAL A 14 -0.374 -1.984 -0.882 1.00 0.00 H new ATOM 0 HA VAL A 14 1.795 -2.016 -2.821 1.00 0.00 H new ATOM 0 HB VAL A 14 0.208 0.345 -1.748 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.874 1.405 -3.867 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.285 0.941 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.814 -0.045 -4.293 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.217 0.098 -3.743 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.363 -1.406 -4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.331 -1.318 -2.671 1.00 0.00 H new ATOM 245 N ALA A 15 2.084 -0.962 0.245 1.00 0.00 N ATOM 246 CA ALA A 15 3.007 -0.497 1.267 1.00 0.00 C ATOM 247 C ALA A 15 4.054 -1.559 1.607 1.00 0.00 C ATOM 248 O ALA A 15 5.036 -1.272 2.289 1.00 0.00 O ATOM 249 CB ALA A 15 2.239 -0.097 2.516 1.00 0.00 C ATOM 0 H ALA A 15 1.187 -1.285 0.607 1.00 0.00 H new ATOM 0 HA ALA A 15 3.534 0.372 0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.938 0.250 3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.540 0.703 2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.688 -0.957 2.895 1.00 0.00 H new ATOM 255 N ALA A 16 3.837 -2.784 1.136 1.00 0.00 N ATOM 256 CA ALA A 16 4.763 -3.877 1.402 1.00 0.00 C ATOM 257 C ALA A 16 5.862 -3.949 0.346 1.00 0.00 C ATOM 258 O ALA A 16 6.989 -4.349 0.637 1.00 0.00 O ATOM 259 CB ALA A 16 4.013 -5.197 1.473 1.00 0.00 C ATOM 0 H ALA A 16 3.029 -3.043 0.569 1.00 0.00 H new ATOM 0 HA ALA A 16 5.238 -3.685 2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.717 -6.005 1.672 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.275 -5.153 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.509 -5.381 0.524 1.00 0.00 H new ATOM 265 N GLY A 17 5.527 -3.564 -0.881 1.00 0.00 N ATOM 266 CA GLY A 17 6.500 -3.600 -1.958 1.00 0.00 C ATOM 267 C GLY A 17 6.843 -2.220 -2.487 1.00 0.00 C ATOM 268 O GLY A 17 7.960 -1.738 -2.303 1.00 0.00 O ATOM 0 H GLY A 17 4.602 -3.228 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.410 -4.085 -1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.111 -4.210 -2.773 1.00 0.00 H new ATOM 272 N ILE A 18 5.881 -1.586 -3.150 1.00 0.00 N ATOM 273 CA ILE A 18 6.087 -0.257 -3.713 1.00 0.00 C ATOM 274 C ILE A 18 6.531 0.738 -2.646 1.00 0.00 C ATOM 275 O ILE A 18 7.251 1.693 -2.935 1.00 0.00 O ATOM 276 CB ILE A 18 4.806 0.272 -4.390 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.261 -0.758 -5.382 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.082 1.593 -5.092 1.00 0.00 C ATOM 279 CD1 ILE A 18 5.263 -1.173 -6.437 1.00 0.00 C ATOM 0 H ILE A 18 4.951 -1.972 -3.310 1.00 0.00 H new ATOM 0 HA ILE A 18 6.874 -0.354 -4.461 1.00 0.00 H new ATOM 0 HB ILE A 18 4.053 0.441 -3.620 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.937 -1.642 -4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.379 -0.346 -5.873 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.168 1.952 -5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.427 2.327 -4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.850 1.448 -5.852 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.807 -1.904 -7.104 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.569 -0.299 -7.012 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.136 -1.615 -5.956 1.00 0.00 H new ATOM 291 N ASN A 19 6.097 0.512 -1.409 1.00 0.00 N ATOM 292 CA ASN A 19 6.451 1.397 -0.303 1.00 0.00 C ATOM 293 C ASN A 19 7.160 0.630 0.811 1.00 0.00 C ATOM 294 O ASN A 19 6.677 0.563 1.941 1.00 0.00 O ATOM 295 CB ASN A 19 5.199 2.089 0.242 1.00 0.00 C ATOM 296 CG ASN A 19 5.386 3.586 0.398 1.00 0.00 C ATOM 297 OD1 ASN A 19 5.559 4.307 -0.585 1.00 0.00 O ATOM 298 ND2 ASN A 19 5.354 4.060 1.637 1.00 0.00 N ATOM 0 H ASN A 19 5.502 -0.274 -1.148 1.00 0.00 H new ATOM 0 HA ASN A 19 7.138 2.154 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.361 1.898 -0.429 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.939 1.656 1.208 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.475 5.059 1.804 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.208 3.426 2.422 1.00 0.00 H new ATOM 305 N LEU A 20 8.314 0.054 0.486 1.00 0.00 N ATOM 306 CA LEU A 20 9.089 -0.703 1.462 1.00 0.00 C ATOM 307 C LEU A 20 10.407 -1.182 0.862 1.00 0.00 C ATOM 308 O LEU A 20 11.481 -0.875 1.376 1.00 0.00 O ATOM 309 CB LEU A 20 8.282 -1.898 1.972 1.00 0.00 C ATOM 310 CG LEU A 20 8.703 -2.420 3.348 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.483 -2.710 4.209 1.00 0.00 C ATOM 312 CD2 LEU A 20 9.566 -3.664 3.206 1.00 0.00 C ATOM 0 H LEU A 20 8.732 0.097 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 20 9.313 -0.042 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.230 -1.616 2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.367 -2.710 1.250 1.00 0.00 H new ATOM 0 HG LEU A 20 9.293 -1.647 3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.804 -3.080 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.905 -1.795 4.341 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.864 -3.463 3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.856 -4.021 4.194 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.002 -4.441 2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.460 -3.423 2.631 1.00 0.00 H new ATOM 324 N TYR A 21 10.319 -1.934 -0.232 1.00 0.00 N ATOM 325 CA TYR A 21 11.511 -2.451 -0.900 1.00 0.00 C ATOM 326 C TYR A 21 12.508 -1.330 -1.168 1.00 0.00 C ATOM 327 O TYR A 21 13.617 -1.330 -0.636 1.00 0.00 O ATOM 328 CB TYR A 21 11.128 -3.135 -2.213 1.00 0.00 C ATOM 329 CG TYR A 21 11.851 -4.443 -2.446 1.00 0.00 C ATOM 330 CD1 TYR A 21 13.140 -4.463 -2.967 1.00 0.00 C ATOM 331 CD2 TYR A 21 11.247 -5.657 -2.146 1.00 0.00 C ATOM 332 CE1 TYR A 21 13.803 -5.655 -3.183 1.00 0.00 C ATOM 333 CE2 TYR A 21 11.903 -6.853 -2.359 1.00 0.00 C ATOM 334 CZ TYR A 21 13.181 -6.847 -2.877 1.00 0.00 C ATOM 335 OH TYR A 21 13.838 -8.037 -3.092 1.00 0.00 O ATOM 0 H TYR A 21 9.438 -2.198 -0.674 1.00 0.00 H new ATOM 0 HA TYR A 21 11.981 -3.183 -0.242 1.00 0.00 H new ATOM 0 HB2 TYR A 21 10.053 -3.317 -2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 21 11.341 -2.459 -3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 21 13.631 -3.531 -3.207 1.00 0.00 H new ATOM 0 HD2 TYR A 21 10.247 -5.666 -1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.804 -5.654 -3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.418 -7.788 -2.121 1.00 0.00 H new ATOM 0 HH TYR A 21 13.261 -8.782 -2.823 1.00 0.00 H new ATOM 345 N LYS A 22 12.104 -0.371 -1.995 1.00 0.00 N ATOM 346 CA LYS A 22 12.959 0.758 -2.334 1.00 0.00 C ATOM 347 C LYS A 22 13.187 1.659 -1.122 1.00 0.00 C ATOM 348 O LYS A 22 14.159 2.413 -1.075 1.00 0.00 O ATOM 349 CB LYS A 22 12.338 1.567 -3.474 1.00 0.00 C ATOM 350 CG LYS A 22 13.321 2.505 -4.157 1.00 0.00 C ATOM 351 CD LYS A 22 13.403 3.844 -3.439 1.00 0.00 C ATOM 352 CE LYS A 22 12.708 4.943 -4.227 1.00 0.00 C ATOM 353 NZ LYS A 22 12.526 6.179 -3.416 1.00 0.00 N ATOM 0 H LYS A 22 11.188 -0.355 -2.443 1.00 0.00 H new ATOM 0 HA LYS A 22 13.924 0.365 -2.655 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.928 0.881 -4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.504 2.149 -3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.308 2.044 -4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.016 2.663 -5.191 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.947 3.758 -2.453 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.448 4.111 -3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.292 5.176 -5.117 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.736 4.586 -4.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.049 6.903 -3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.947 5.963 -2.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.455 6.535 -3.112 1.00 0.00 H new ATOM 367 N ALA A 23 12.289 1.578 -0.144 1.00 0.00 N ATOM 368 CA ALA A 23 12.399 2.390 1.062 1.00 0.00 C ATOM 369 C ALA A 23 13.487 1.858 1.989 1.00 0.00 C ATOM 370 O ALA A 23 14.187 2.629 2.645 1.00 0.00 O ATOM 371 CB ALA A 23 11.064 2.437 1.788 1.00 0.00 C ATOM 0 H ALA A 23 11.479 0.959 -0.164 1.00 0.00 H new ATOM 0 HA ALA A 23 12.677 3.401 0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.160 3.046 2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.309 2.872 1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 23 10.765 1.426 2.065 1.00 0.00 H new ATOM 377 N ILE A 24 13.618 0.538 2.043 1.00 0.00 N ATOM 378 CA ILE A 24 14.612 -0.097 2.893 1.00 0.00 C ATOM 379 C ILE A 24 15.849 -0.513 2.110 1.00 0.00 C ATOM 380 O ILE A 24 16.770 -1.123 2.653 1.00 0.00 O ATOM 381 CB ILE A 24 14.035 -1.333 3.597 1.00 0.00 C ATOM 382 CG1 ILE A 24 12.688 -1.003 4.241 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.015 -1.859 4.636 1.00 0.00 C ATOM 384 CD1 ILE A 24 11.928 -2.224 4.713 1.00 0.00 C ATOM 0 H ILE A 24 13.046 -0.113 1.506 1.00 0.00 H new ATOM 0 HA ILE A 24 14.898 0.647 3.636 1.00 0.00 H new ATOM 0 HB ILE A 24 13.875 -2.113 2.852 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.853 -0.338 5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.075 -0.459 3.523 1.00 0.00 H new ATOM 0 HG21 ILE A 24 14.590 -2.735 5.126 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.950 -2.134 4.148 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.207 -1.085 5.379 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.983 -1.914 5.159 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.732 -2.880 3.865 1.00 0.00 H new ATOM 0 HD13 ILE A 24 12.522 -2.758 5.455 1.00 0.00 H new ATOM 396 N ARG A 25 15.856 -0.178 0.838 1.00 0.00 N ATOM 397 CA ARG A 25 16.969 -0.506 -0.040 1.00 0.00 C ATOM 398 C ARG A 25 17.918 0.670 -0.206 1.00 0.00 C ATOM 399 O ARG A 25 18.883 0.607 -0.968 1.00 0.00 O ATOM 400 CB ARG A 25 16.451 -0.945 -1.405 1.00 0.00 C ATOM 401 CG ARG A 25 17.529 -1.516 -2.312 1.00 0.00 C ATOM 402 CD ARG A 25 17.794 -0.615 -3.508 1.00 0.00 C ATOM 403 NE ARG A 25 19.223 -0.473 -3.781 1.00 0.00 N ATOM 404 CZ ARG A 25 20.010 -1.481 -4.155 1.00 0.00 C ATOM 405 NH1 ARG A 25 19.511 -2.702 -4.303 1.00 0.00 N ATOM 406 NH2 ARG A 25 21.298 -1.266 -4.382 1.00 0.00 N ATOM 0 H ARG A 25 15.097 0.327 0.381 1.00 0.00 H new ATOM 0 HA ARG A 25 17.522 -1.324 0.422 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.672 -1.694 -1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.987 -0.092 -1.899 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.450 -1.647 -1.744 1.00 0.00 H new ATOM 0 HG3 ARG A 25 17.226 -2.503 -2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.296 -1.024 -4.387 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.361 0.368 -3.324 1.00 0.00 H new ATOM 0 HE ARG A 25 19.642 0.451 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 25 18.520 -2.872 -4.130 1.00 0.00 H new ATOM 0 HH12 ARG A 25 20.118 -3.470 -4.590 1.00 0.00 H new ATOM 0 HH21 ARG A 25 21.686 -0.329 -4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 25 21.901 -2.037 -4.668 1.00 0.00 H new ATOM 420 N ARG A 26 17.633 1.734 0.514 1.00 0.00 N ATOM 421 CA ARG A 26 18.442 2.939 0.468 1.00 0.00 C ATOM 422 C ARG A 26 19.167 3.160 1.792 1.00 0.00 C ATOM 423 O ARG A 26 19.376 4.298 2.214 1.00 0.00 O ATOM 424 CB ARG A 26 17.573 4.153 0.136 1.00 0.00 C ATOM 425 CG ARG A 26 18.367 5.345 -0.376 1.00 0.00 C ATOM 426 CD ARG A 26 17.640 6.653 -0.111 1.00 0.00 C ATOM 427 NE ARG A 26 18.556 7.790 -0.066 1.00 0.00 N ATOM 428 CZ ARG A 26 18.173 9.058 -0.206 1.00 0.00 C ATOM 429 NH1 ARG A 26 16.893 9.354 -0.397 1.00 0.00 N ATOM 430 NH2 ARG A 26 19.072 10.030 -0.152 1.00 0.00 N ATOM 0 H ARG A 26 16.836 1.791 1.148 1.00 0.00 H new ATOM 0 HA ARG A 26 19.189 2.814 -0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 26 16.836 3.868 -0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.021 4.450 1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.344 5.367 0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.542 5.235 -1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.896 6.818 -0.890 1.00 0.00 H new ATOM 0 HD3 ARG A 26 17.102 6.583 0.834 1.00 0.00 H new ATOM 0 HE ARG A 26 19.548 7.602 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.198 8.609 -0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.605 10.327 -0.504 1.00 0.00 H new ATOM 0 HH21 ARG A 26 20.056 9.807 -0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 26 18.780 11.001 -0.259 1.00 0.00 H new ATOM 444 N LYS A 27 19.547 2.064 2.441 1.00 0.00 N ATOM 445 CA LYS A 27 20.249 2.138 3.718 1.00 0.00 C ATOM 446 C LYS A 27 21.734 2.420 3.508 1.00 0.00 C ATOM 447 O LYS A 27 22.465 1.481 3.125 1.00 0.00 O ATOM 448 CB LYS A 27 20.072 0.833 4.496 1.00 0.00 C ATOM 449 CG LYS A 27 20.137 1.011 6.004 1.00 0.00 C ATOM 450 CD LYS A 27 19.280 -0.020 6.724 1.00 0.00 C ATOM 451 CE LYS A 27 20.004 -0.607 7.926 1.00 0.00 C ATOM 452 NZ LYS A 27 20.595 -1.939 7.622 1.00 0.00 N ATOM 453 OXT LYS A 27 22.153 3.575 3.728 1.00 0.00 O ATOM 0 H LYS A 27 19.381 1.115 2.105 1.00 0.00 H new ATOM 0 HA LYS A 27 19.820 2.958 4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.112 0.389 4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.844 0.128 4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.171 0.923 6.338 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.801 2.014 6.268 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.349 0.443 7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.013 -0.819 6.033 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.792 0.076 8.244 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.308 -0.700 8.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.079 -2.305 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.840 -2.598 7.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.279 -1.846 6.844 1.00 0.00 H new TER 467 LYS A 27