USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 180 hydrogens (5 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 7 ASN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 10 HIS : no HE2:sc= -0.112 K(o=-0.11,f=-0.73) USER MOD Single : A 12 GLN : amide:sc= -0.0213 X(o=-0.021,f=-0.021) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0205 K(o=-0.02,f=-1.2) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 21 HIS : no HD1:sc= -2.2! C(o=-2.2!,f=-1.2!) USER MOD Single : A 23 HIS : no HE2:sc= -0.289 X(o=-0.29,f=-0.23) USER MOD Single : A 24 HIS : no HD1:sc= -0.107 X(o=-0.11,f=-0.083) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -16.519 -1.379 -12.276 1.00 0.00 C HETATM 2 O ACE A 1 -15.678 -1.922 -12.993 1.00 0.00 O HETATM 3 CH3 ACE A 1 -17.427 -2.193 -11.414 1.00 0.00 C HETATM 0 H1 ACE A 1 -17.279 -1.920 -10.369 1.00 0.00 H new HETATM 0 H2 ACE A 1 -18.463 -2.003 -11.695 1.00 0.00 H new HETATM 0 H3 ACE A 1 -17.203 -3.251 -11.547 1.00 0.00 H new ATOM 7 N PHE A 2 -16.676 -0.035 -12.212 1.00 0.00 N ATOM 8 CA PHE A 2 -15.870 0.911 -12.947 1.00 0.00 C ATOM 9 C PHE A 2 -14.626 1.144 -12.130 1.00 0.00 C ATOM 10 O PHE A 2 -13.551 0.655 -12.475 1.00 0.00 O ATOM 11 CB PHE A 2 -16.643 2.236 -13.208 1.00 0.00 C ATOM 12 CG PHE A 2 -15.855 3.198 -14.064 1.00 0.00 C ATOM 13 CD1 PHE A 2 -15.631 2.921 -15.425 1.00 0.00 C ATOM 14 CD2 PHE A 2 -15.322 4.378 -13.513 1.00 0.00 C ATOM 15 CE1 PHE A 2 -14.889 3.805 -16.218 1.00 0.00 C ATOM 16 CE2 PHE A 2 -14.579 5.262 -14.305 1.00 0.00 C ATOM 17 CZ PHE A 2 -14.362 4.975 -15.659 1.00 0.00 C ATOM 0 H PHE A 2 -17.387 0.409 -11.630 1.00 0.00 H new ATOM 0 HA PHE A 2 -15.615 0.520 -13.932 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -17.591 2.011 -13.696 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -16.880 2.710 -12.255 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -16.035 2.019 -15.862 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -15.487 4.604 -12.470 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -14.723 3.584 -17.262 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -14.173 6.165 -13.872 1.00 0.00 H new ATOM 0 HZ PHE A 2 -13.789 5.656 -16.271 1.00 0.00 H new ATOM 27 N GLU A 3 -14.769 1.881 -11.003 1.00 0.00 N ATOM 28 CA GLU A 3 -13.715 2.102 -10.049 1.00 0.00 C ATOM 29 C GLU A 3 -13.960 1.103 -8.958 1.00 0.00 C ATOM 30 O GLU A 3 -14.695 1.360 -8.004 1.00 0.00 O ATOM 31 CB GLU A 3 -13.714 3.546 -9.484 1.00 0.00 C ATOM 32 CG GLU A 3 -12.603 3.848 -8.458 1.00 0.00 C ATOM 33 CD GLU A 3 -11.227 3.603 -9.075 1.00 0.00 C ATOM 34 OE1 GLU A 3 -10.869 4.331 -10.041 1.00 0.00 O ATOM 35 OE2 GLU A 3 -10.518 2.683 -8.590 1.00 0.00 O ATOM 0 H GLU A 3 -15.646 2.337 -10.749 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.738 1.980 -10.517 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.618 4.244 -10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.680 3.737 -9.017 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.680 4.883 -8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.731 3.218 -7.578 1.00 0.00 H new ATOM 42 N ASP A 4 -13.357 -0.093 -9.119 1.00 0.00 N ATOM 43 CA ASP A 4 -13.498 -1.187 -8.197 1.00 0.00 C ATOM 44 C ASP A 4 -12.109 -1.742 -8.059 1.00 0.00 C ATOM 45 O ASP A 4 -11.797 -2.822 -8.557 1.00 0.00 O ATOM 46 CB ASP A 4 -14.503 -2.254 -8.722 1.00 0.00 C ATOM 47 CG ASP A 4 -14.869 -3.325 -7.685 1.00 0.00 C ATOM 48 OD1 ASP A 4 -14.398 -3.240 -6.520 1.00 0.00 O ATOM 49 OD2 ASP A 4 -15.643 -4.247 -8.061 1.00 0.00 O ATOM 0 H ASP A 4 -12.754 -0.307 -9.913 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.906 -0.869 -7.238 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.414 -1.752 -9.049 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.076 -2.741 -9.598 1.00 0.00 H new ATOM 54 N LEU A 5 -11.238 -0.973 -7.368 1.00 0.00 N ATOM 55 CA LEU A 5 -9.876 -1.350 -7.082 1.00 0.00 C ATOM 56 C LEU A 5 -9.729 -1.234 -5.587 1.00 0.00 C ATOM 57 O LEU A 5 -10.525 -0.524 -4.972 1.00 0.00 O ATOM 58 CB LEU A 5 -8.846 -0.393 -7.738 1.00 0.00 C ATOM 59 CG LEU A 5 -8.860 -0.380 -9.286 1.00 0.00 C ATOM 60 CD1 LEU A 5 -7.901 0.700 -9.824 1.00 0.00 C ATOM 61 CD2 LEU A 5 -8.527 -1.754 -9.900 1.00 0.00 C ATOM 0 H LEU A 5 -11.488 -0.057 -6.995 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.684 -2.350 -7.471 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.033 0.619 -7.379 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.848 -0.671 -7.401 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.879 -0.141 -9.590 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.923 0.696 -10.914 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.213 1.678 -9.459 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.888 0.491 -9.481 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.552 -1.682 -10.987 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.532 -2.064 -9.580 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.261 -2.488 -9.568 1.00 0.00 H new ATOM 73 N PRO A 6 -8.759 -1.882 -4.942 1.00 0.00 N ATOM 74 CA PRO A 6 -8.398 -1.606 -3.560 1.00 0.00 C ATOM 75 C PRO A 6 -7.605 -0.319 -3.508 1.00 0.00 C ATOM 76 O PRO A 6 -6.379 -0.357 -3.594 1.00 0.00 O ATOM 77 CB PRO A 6 -7.549 -2.821 -3.151 1.00 0.00 C ATOM 78 CG PRO A 6 -6.918 -3.322 -4.455 1.00 0.00 C ATOM 79 CD PRO A 6 -7.974 -2.982 -5.509 1.00 0.00 C ATOM 0 HA PRO A 6 -9.249 -1.473 -2.892 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.785 -2.542 -2.425 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.163 -3.593 -2.688 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.970 -2.825 -4.660 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.715 -4.392 -4.419 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.508 -2.687 -6.449 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.606 -3.844 -5.723 1.00 0.00 H new ATOM 87 N ASN A 7 -8.297 0.835 -3.366 1.00 0.00 N ATOM 88 CA ASN A 7 -7.704 2.151 -3.441 1.00 0.00 C ATOM 89 C ASN A 7 -7.036 2.502 -2.145 1.00 0.00 C ATOM 90 O ASN A 7 -6.070 3.260 -2.120 1.00 0.00 O ATOM 91 CB ASN A 7 -8.742 3.251 -3.771 1.00 0.00 C ATOM 92 CG ASN A 7 -9.318 2.991 -5.170 1.00 0.00 C ATOM 93 OD1 ASN A 7 -8.579 3.021 -6.161 1.00 0.00 O ATOM 94 ND2 ASN A 7 -10.659 2.735 -5.240 1.00 0.00 N ATOM 0 H ASN A 7 -9.302 0.856 -3.193 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.974 2.112 -4.249 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -9.540 3.250 -3.029 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.273 4.234 -3.734 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.098 2.556 -6.143 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.221 2.723 -4.389 1.00 0.00 H new ATOM 101 N PHE A 8 -7.536 1.906 -1.042 1.00 0.00 N ATOM 102 CA PHE A 8 -6.975 2.019 0.282 1.00 0.00 C ATOM 103 C PHE A 8 -5.777 1.104 0.371 1.00 0.00 C ATOM 104 O PHE A 8 -4.817 1.405 1.073 1.00 0.00 O ATOM 105 CB PHE A 8 -8.010 1.645 1.380 1.00 0.00 C ATOM 106 CG PHE A 8 -7.481 1.934 2.765 1.00 0.00 C ATOM 107 CD1 PHE A 8 -7.345 3.260 3.212 1.00 0.00 C ATOM 108 CD2 PHE A 8 -7.071 0.886 3.609 1.00 0.00 C ATOM 109 CE1 PHE A 8 -6.804 3.535 4.473 1.00 0.00 C ATOM 110 CE2 PHE A 8 -6.531 1.159 4.871 1.00 0.00 C ATOM 111 CZ PHE A 8 -6.395 2.483 5.303 1.00 0.00 C ATOM 0 H PHE A 8 -8.369 1.318 -1.071 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.682 3.055 0.453 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.931 2.204 1.218 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.261 0.587 1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.661 4.074 2.576 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.174 -0.138 3.280 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.702 4.557 4.806 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.219 0.347 5.512 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.975 2.694 6.275 1.00 0.00 H new ATOM 121 N GLY A 9 -5.806 -0.027 -0.373 1.00 0.00 N ATOM 122 CA GLY A 9 -4.735 -0.994 -0.413 1.00 0.00 C ATOM 123 C GLY A 9 -3.526 -0.461 -1.127 1.00 0.00 C ATOM 124 O GLY A 9 -2.407 -0.880 -0.840 1.00 0.00 O ATOM 0 H GLY A 9 -6.598 -0.278 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.461 -1.275 0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.082 -1.899 -0.912 1.00 0.00 H new ATOM 128 N HIS A 10 -3.727 0.497 -2.065 1.00 0.00 N ATOM 129 CA HIS A 10 -2.670 1.101 -2.843 1.00 0.00 C ATOM 130 C HIS A 10 -1.949 2.176 -2.064 1.00 0.00 C ATOM 131 O HIS A 10 -0.910 2.659 -2.509 1.00 0.00 O ATOM 132 CB HIS A 10 -3.189 1.745 -4.153 1.00 0.00 C ATOM 133 CG HIS A 10 -3.873 0.779 -5.084 1.00 0.00 C ATOM 134 ND1 HIS A 10 -3.443 -0.508 -5.333 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.956 0.967 -5.885 1.00 0.00 C ATOM 136 CE1 HIS A 10 -4.289 -1.031 -6.257 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.222 -0.173 -6.623 1.00 0.00 N ATOM 0 H HIS A 10 -4.652 0.863 -2.290 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.991 0.283 -3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.885 2.545 -3.901 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.351 2.205 -4.676 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -2.644 -0.976 -4.906 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.530 1.881 -5.938 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.208 -2.035 -6.648 1.00 0.00 H new ATOM 145 N ILE A 11 -2.471 2.561 -0.871 1.00 0.00 N ATOM 146 CA ILE A 11 -1.876 3.563 -0.011 1.00 0.00 C ATOM 147 C ILE A 11 -0.749 2.903 0.743 1.00 0.00 C ATOM 148 O ILE A 11 0.331 3.478 0.864 1.00 0.00 O ATOM 149 CB ILE A 11 -2.879 4.222 0.943 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.917 5.034 0.124 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.150 5.117 1.977 1.00 0.00 C ATOM 152 CD1 ILE A 11 -5.031 5.666 0.969 1.00 0.00 C ATOM 0 H ILE A 11 -3.331 2.165 -0.492 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.505 4.381 -0.629 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.405 3.447 1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.397 5.823 -0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.369 4.378 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.882 5.574 2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.458 4.509 2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.596 5.898 1.456 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.713 6.215 0.320 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.580 4.883 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.593 6.350 1.696 1.00 0.00 H new ATOM 164 N GLN A 12 -0.961 1.660 1.242 1.00 0.00 N ATOM 165 CA GLN A 12 0.036 0.923 1.992 1.00 0.00 C ATOM 166 C GLN A 12 1.161 0.473 1.092 1.00 0.00 C ATOM 167 O GLN A 12 2.311 0.428 1.522 1.00 0.00 O ATOM 168 CB GLN A 12 -0.526 -0.328 2.716 1.00 0.00 C ATOM 169 CG GLN A 12 -1.372 -0.016 3.968 1.00 0.00 C ATOM 170 CD GLN A 12 -2.778 0.482 3.612 1.00 0.00 C ATOM 171 OE1 GLN A 12 -3.074 1.678 3.718 1.00 0.00 O ATOM 172 NE2 GLN A 12 -3.660 -0.478 3.199 1.00 0.00 N ATOM 0 H GLN A 12 -1.839 1.155 1.124 1.00 0.00 H new ATOM 0 HA GLN A 12 0.393 1.621 2.749 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.136 -0.896 2.013 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.306 -0.969 3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.452 -0.913 4.583 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.863 0.738 4.569 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.360 -1.450 3.130 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.618 -0.222 2.960 1.00 0.00 H new ATOM 181 N VAL A 13 0.850 0.157 -0.190 1.00 0.00 N ATOM 182 CA VAL A 13 1.797 -0.299 -1.190 1.00 0.00 C ATOM 183 C VAL A 13 2.749 0.803 -1.567 1.00 0.00 C ATOM 184 O VAL A 13 3.925 0.557 -1.828 1.00 0.00 O ATOM 185 CB VAL A 13 1.079 -0.869 -2.413 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.031 -1.112 -3.606 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.412 -2.194 -1.987 1.00 0.00 C ATOM 0 H VAL A 13 -0.103 0.221 -0.549 1.00 0.00 H new ATOM 0 HA VAL A 13 2.385 -1.108 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 13 0.341 -0.144 -2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.466 -1.517 -4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.493 -0.170 -3.900 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.806 -1.821 -3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.111 -2.629 -2.839 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.175 -2.889 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.300 -2.001 -1.184 1.00 0.00 H new ATOM 197 N LYS A 14 2.250 2.054 -1.557 1.00 0.00 N ATOM 198 CA LYS A 14 2.984 3.252 -1.877 1.00 0.00 C ATOM 199 C LYS A 14 4.079 3.526 -0.875 1.00 0.00 C ATOM 200 O LYS A 14 5.168 3.955 -1.250 1.00 0.00 O ATOM 201 CB LYS A 14 2.044 4.480 -1.924 1.00 0.00 C ATOM 202 CG LYS A 14 2.621 5.712 -2.638 1.00 0.00 C ATOM 203 CD LYS A 14 2.852 5.462 -4.136 1.00 0.00 C ATOM 204 CE LYS A 14 3.291 6.721 -4.893 1.00 0.00 C ATOM 205 NZ LYS A 14 3.491 6.431 -6.332 1.00 0.00 N ATOM 0 H LYS A 14 1.278 2.245 -1.312 1.00 0.00 H new ATOM 0 HA LYS A 14 3.432 3.087 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.118 4.191 -2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.784 4.759 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.940 6.554 -2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.564 5.993 -2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.611 4.689 -4.257 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.933 5.079 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.539 7.501 -4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.217 7.104 -4.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.788 7.298 -6.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.226 5.703 -6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.600 6.088 -6.744 1.00 0.00 H new ATOM 219 N VAL A 15 3.807 3.257 0.425 1.00 0.00 N ATOM 220 CA VAL A 15 4.719 3.469 1.530 1.00 0.00 C ATOM 221 C VAL A 15 5.834 2.452 1.474 1.00 0.00 C ATOM 222 O VAL A 15 6.989 2.783 1.739 1.00 0.00 O ATOM 223 CB VAL A 15 4.000 3.395 2.877 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.986 3.521 4.061 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.952 4.526 2.932 1.00 0.00 C ATOM 0 H VAL A 15 2.910 2.874 0.723 1.00 0.00 H new ATOM 0 HA VAL A 15 5.137 4.471 1.436 1.00 0.00 H new ATOM 0 HB VAL A 15 3.517 2.422 2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.436 3.464 5.000 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.713 2.711 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.505 4.478 4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.428 4.490 3.887 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.451 5.490 2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.236 4.399 2.120 1.00 0.00 H new ATOM 235 N PHE A 16 5.511 1.189 1.097 1.00 0.00 N ATOM 236 CA PHE A 16 6.461 0.097 1.034 1.00 0.00 C ATOM 237 C PHE A 16 7.449 0.320 -0.080 1.00 0.00 C ATOM 238 O PHE A 16 8.645 0.106 0.099 1.00 0.00 O ATOM 239 CB PHE A 16 5.799 -1.287 0.779 1.00 0.00 C ATOM 240 CG PHE A 16 4.762 -1.671 1.810 1.00 0.00 C ATOM 241 CD1 PHE A 16 4.844 -1.292 3.166 1.00 0.00 C ATOM 242 CD2 PHE A 16 3.677 -2.468 1.403 1.00 0.00 C ATOM 243 CE1 PHE A 16 3.849 -1.673 4.075 1.00 0.00 C ATOM 244 CE2 PHE A 16 2.688 -2.859 2.311 1.00 0.00 C ATOM 245 CZ PHE A 16 2.772 -2.457 3.648 1.00 0.00 C ATOM 0 H PHE A 16 4.565 0.918 0.829 1.00 0.00 H new ATOM 0 HA PHE A 16 6.944 0.083 2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.332 -1.279 -0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.576 -2.051 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.682 -0.702 3.507 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.607 -2.783 0.372 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.913 -1.361 5.107 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.861 -3.470 1.981 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.006 -2.752 4.350 1.00 0.00 H new ATOM 255 N ASN A 17 6.952 0.779 -1.252 1.00 0.00 N ATOM 256 CA ASN A 17 7.711 0.975 -2.466 1.00 0.00 C ATOM 257 C ASN A 17 8.630 2.170 -2.336 1.00 0.00 C ATOM 258 O ASN A 17 9.723 2.182 -2.899 1.00 0.00 O ATOM 259 CB ASN A 17 6.747 1.183 -3.667 1.00 0.00 C ATOM 260 CG ASN A 17 7.432 0.986 -5.028 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.559 0.487 -5.128 1.00 0.00 O ATOM 262 ND2 ASN A 17 6.691 1.377 -6.110 1.00 0.00 N ATOM 0 H ASN A 17 5.969 1.027 -1.361 1.00 0.00 H new ATOM 0 HA ASN A 17 8.318 0.086 -2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.914 0.486 -3.582 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.328 2.188 -3.620 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.064 1.262 -7.052 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.766 1.784 -5.974 1.00 0.00 H new ATOM 269 N HIS A 18 8.201 3.194 -1.561 1.00 0.00 N ATOM 270 CA HIS A 18 8.950 4.404 -1.308 1.00 0.00 C ATOM 271 C HIS A 18 10.134 4.107 -0.423 1.00 0.00 C ATOM 272 O HIS A 18 11.202 4.696 -0.589 1.00 0.00 O ATOM 273 CB HIS A 18 8.062 5.482 -0.634 1.00 0.00 C ATOM 274 CG HIS A 18 8.719 6.824 -0.437 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.500 7.167 0.646 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.698 7.924 -1.238 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.908 8.445 0.447 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.447 8.946 -0.684 1.00 0.00 N ATOM 0 H HIS A 18 7.296 3.181 -1.091 1.00 0.00 H new ATOM 0 HA HIS A 18 9.296 4.788 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.165 5.620 -1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.738 5.108 0.337 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.169 7.990 -2.177 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.538 8.990 1.135 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.607 9.879 -1.064 1.00 0.00 H new ATOM 286 N GLY A 19 9.966 3.159 0.530 1.00 0.00 N ATOM 287 CA GLY A 19 10.995 2.758 1.457 1.00 0.00 C ATOM 288 C GLY A 19 12.028 1.907 0.777 1.00 0.00 C ATOM 289 O GLY A 19 13.223 2.180 0.881 1.00 0.00 O ATOM 0 H GLY A 19 9.088 2.656 0.660 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.470 3.642 1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.549 2.205 2.284 1.00 0.00 H new ATOM 293 N GLU A 20 11.581 0.845 0.069 1.00 0.00 N ATOM 294 CA GLU A 20 12.468 -0.065 -0.606 1.00 0.00 C ATOM 295 C GLU A 20 11.721 -0.566 -1.810 1.00 0.00 C ATOM 296 O GLU A 20 11.908 -0.056 -2.913 1.00 0.00 O ATOM 297 CB GLU A 20 12.922 -1.237 0.304 1.00 0.00 C ATOM 298 CG GLU A 20 13.932 -2.195 -0.357 1.00 0.00 C ATOM 299 CD GLU A 20 14.295 -3.314 0.618 1.00 0.00 C ATOM 300 OE1 GLU A 20 14.861 -2.999 1.700 1.00 0.00 O ATOM 301 OE2 GLU A 20 14.013 -4.498 0.296 1.00 0.00 O ATOM 0 H GLU A 20 10.593 0.615 -0.036 1.00 0.00 H new ATOM 0 HA GLU A 20 13.388 0.446 -0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 20 13.367 -0.827 1.211 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.044 -1.806 0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.506 -2.617 -1.267 1.00 0.00 H new ATOM 0 HG3 GLU A 20 14.829 -1.649 -0.649 1.00 0.00 H new ATOM 308 N HIS A 21 10.858 -1.588 -1.621 1.00 0.00 N ATOM 309 CA HIS A 21 10.132 -2.221 -2.682 1.00 0.00 C ATOM 310 C HIS A 21 8.906 -2.812 -2.046 1.00 0.00 C ATOM 311 O HIS A 21 8.668 -2.634 -0.852 1.00 0.00 O ATOM 312 CB HIS A 21 10.961 -3.309 -3.409 1.00 0.00 C ATOM 313 CG HIS A 21 10.385 -3.723 -4.733 1.00 0.00 C ATOM 314 ND1 HIS A 21 10.345 -2.920 -5.852 1.00 0.00 N ATOM 315 CD2 HIS A 21 9.756 -4.877 -5.082 1.00 0.00 C ATOM 316 CE1 HIS A 21 9.702 -3.627 -6.816 1.00 0.00 C ATOM 317 NE2 HIS A 21 9.324 -4.819 -6.394 1.00 0.00 N ATOM 0 H HIS A 21 10.661 -1.984 -0.702 1.00 0.00 H new ATOM 0 HA HIS A 21 9.881 -1.494 -3.454 1.00 0.00 H new ATOM 0 HB2 HIS A 21 11.974 -2.938 -3.564 1.00 0.00 H new ATOM 0 HB3 HIS A 21 11.037 -4.186 -2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.614 -5.722 -4.425 1.00 0.00 H new ATOM 0 HE1 HIS A 21 9.521 -3.256 -7.814 1.00 0.00 H new ATOM 0 HE2 HIS A 21 8.825 -5.537 -6.919 1.00 0.00 H new ATOM 325 N ILE A 22 8.089 -3.542 -2.841 1.00 0.00 N ATOM 326 CA ILE A 22 6.847 -4.142 -2.415 1.00 0.00 C ATOM 327 C ILE A 22 7.165 -5.589 -2.114 1.00 0.00 C ATOM 328 O ILE A 22 6.519 -6.520 -2.595 1.00 0.00 O ATOM 329 CB ILE A 22 5.701 -4.023 -3.424 1.00 0.00 C ATOM 330 CG1 ILE A 22 5.650 -2.639 -4.125 1.00 0.00 C ATOM 331 CG2 ILE A 22 4.372 -4.272 -2.669 1.00 0.00 C ATOM 332 CD1 ILE A 22 6.495 -2.525 -5.401 1.00 0.00 C ATOM 0 H ILE A 22 8.301 -3.723 -3.822 1.00 0.00 H new ATOM 0 HA ILE A 22 6.474 -3.606 -1.542 1.00 0.00 H new ATOM 0 HB ILE A 22 5.862 -4.761 -4.209 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.613 -2.412 -4.373 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.982 -1.878 -3.418 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.537 -4.193 -3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.385 -5.269 -2.229 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.257 -3.529 -1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 22 6.393 -1.522 -5.816 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.542 -2.715 -5.163 1.00 0.00 H new ATOM 0 HD13 ILE A 22 6.151 -3.257 -6.132 1.00 0.00 H new ATOM 344 N HIS A 23 8.203 -5.792 -1.272 1.00 0.00 N ATOM 345 CA HIS A 23 8.612 -7.067 -0.745 1.00 0.00 C ATOM 346 C HIS A 23 7.678 -7.452 0.373 1.00 0.00 C ATOM 347 O HIS A 23 7.361 -8.626 0.553 1.00 0.00 O ATOM 348 CB HIS A 23 10.078 -7.046 -0.235 1.00 0.00 C ATOM 349 CG HIS A 23 10.377 -5.980 0.794 1.00 0.00 C ATOM 350 ND1 HIS A 23 10.244 -6.150 2.156 1.00 0.00 N ATOM 351 CD2 HIS A 23 10.772 -4.688 0.622 1.00 0.00 C ATOM 352 CE1 HIS A 23 10.560 -4.964 2.733 1.00 0.00 C ATOM 353 NE2 HIS A 23 10.885 -4.047 1.843 1.00 0.00 N ATOM 0 H HIS A 23 8.788 -5.025 -0.941 1.00 0.00 H new ATOM 0 HA HIS A 23 8.566 -7.802 -1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.313 -8.020 0.193 1.00 0.00 H new ATOM 0 HB3 HIS A 23 10.742 -6.904 -1.088 1.00 0.00 H new ATOM 0 HD1 HIS A 23 9.962 -7.004 2.637 1.00 0.00 H new ATOM 0 HD2 HIS A 23 10.970 -4.228 -0.335 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.547 -4.791 3.799 1.00 0.00 H new ATOM 361 N HIS A 24 7.201 -6.436 1.131 1.00 0.00 N ATOM 362 CA HIS A 24 6.249 -6.598 2.200 1.00 0.00 C ATOM 363 C HIS A 24 4.837 -6.734 1.589 1.00 0.00 C ATOM 364 O HIS A 24 4.164 -7.749 1.799 1.00 0.00 O ATOM 365 CB HIS A 24 6.291 -5.402 3.182 1.00 0.00 C ATOM 366 CG HIS A 24 5.404 -5.547 4.393 1.00 0.00 C ATOM 367 ND1 HIS A 24 5.171 -4.524 5.287 1.00 0.00 N ATOM 368 CD2 HIS A 24 4.721 -6.622 4.877 1.00 0.00 C ATOM 369 CE1 HIS A 24 4.359 -5.024 6.251 1.00 0.00 C ATOM 370 NE2 HIS A 24 4.059 -6.292 6.046 1.00 0.00 N ATOM 0 H HIS A 24 7.489 -5.467 0.994 1.00 0.00 H new ATOM 0 HA HIS A 24 6.503 -7.494 2.766 1.00 0.00 H new ATOM 0 HB2 HIS A 24 7.319 -5.261 3.517 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.004 -4.498 2.645 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.699 -7.597 4.412 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.999 -4.449 7.091 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.470 -6.895 6.621 1.00 0.00 H new HETATM 378 N NH2 A 25 4.401 -5.694 0.814 1.00 0.00 N TER 381 NH2 A 25