USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 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 Set 1.1: A 17 HIS : no HD1:sc= -0.525 K(o=-0.53,f=0.14) USER MOD Set 1.2: A 20 HIS : no HE2:sc=-0.000406 K(o=-0.53,f=-3.2) USER MOD Single : A 1 PHE N :NH3+ 142:sc= 0.115 (180deg=0.0104) USER MOD Single : A 6 ASN : amide:sc=0.000529 K(o=0.00053,f=1.3) USER MOD Single : A 9 HIS : no HE2:sc= -0.299 X(o=-0.3,f=-0.67) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= -0.164 (180deg=-0.181) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 23 HIS : no HD1:sc=-0.00132 X(o=-0.0013,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.734 -3.500 8.172 1.00 0.00 N ATOM 2 CA PHE A 1 -15.843 -2.897 8.965 1.00 0.00 C ATOM 3 C PHE A 1 -17.167 -3.283 8.353 1.00 0.00 C ATOM 4 O PHE A 1 -17.274 -4.274 7.631 1.00 0.00 O ATOM 5 CB PHE A 1 -15.717 -1.339 9.010 1.00 0.00 C ATOM 6 CG PHE A 1 -14.440 -0.863 9.659 1.00 0.00 C ATOM 7 CD1 PHE A 1 -14.140 -1.210 10.989 1.00 0.00 C ATOM 8 CD2 PHE A 1 -13.557 -0.020 8.962 1.00 0.00 C ATOM 9 CE1 PHE A 1 -12.982 -0.725 11.608 1.00 0.00 C ATOM 10 CE2 PHE A 1 -12.399 0.467 9.579 1.00 0.00 C ATOM 11 CZ PHE A 1 -12.112 0.118 10.904 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.942 -2.828 8.116 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.414 -4.375 8.633 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.072 -3.718 7.213 1.00 0.00 H new ATOM 0 HA PHE A 1 -15.783 -3.274 9.986 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -15.768 -0.948 7.994 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -16.568 -0.928 9.553 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.809 -1.856 11.537 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -13.774 0.255 7.940 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -12.759 -1.001 12.628 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -11.727 1.112 9.033 1.00 0.00 H new ATOM 0 HZ PHE A 1 -11.222 0.498 11.383 1.00 0.00 H new ATOM 23 N GLU A 2 -18.220 -2.474 8.630 1.00 0.00 N ATOM 24 CA GLU A 2 -19.516 -2.553 7.995 1.00 0.00 C ATOM 25 C GLU A 2 -19.449 -1.777 6.704 1.00 0.00 C ATOM 26 O GLU A 2 -20.239 -1.999 5.788 1.00 0.00 O ATOM 27 CB GLU A 2 -20.634 -1.939 8.872 1.00 0.00 C ATOM 28 CG GLU A 2 -20.791 -2.614 10.249 1.00 0.00 C ATOM 29 CD GLU A 2 -21.147 -4.091 10.084 1.00 0.00 C ATOM 30 OE1 GLU A 2 -22.235 -4.380 9.518 1.00 0.00 O ATOM 31 OE2 GLU A 2 -20.337 -4.950 10.524 1.00 0.00 O ATOM 0 H GLU A 2 -18.166 -1.732 9.327 1.00 0.00 H new ATOM 0 HA GLU A 2 -19.754 -3.604 7.832 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -20.425 -0.879 9.020 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -21.581 -2.006 8.336 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.864 -2.518 10.815 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -21.568 -2.108 10.822 1.00 0.00 H new ATOM 38 N ASP A 3 -18.451 -0.865 6.611 1.00 0.00 N ATOM 39 CA ASP A 3 -18.056 -0.136 5.456 1.00 0.00 C ATOM 40 C ASP A 3 -16.970 -0.977 4.865 1.00 0.00 C ATOM 41 O ASP A 3 -16.996 -2.207 4.854 1.00 0.00 O ATOM 42 CB ASP A 3 -17.609 1.302 5.886 1.00 0.00 C ATOM 43 CG ASP A 3 -17.610 2.346 4.759 1.00 0.00 C ATOM 44 OD1 ASP A 3 -18.016 2.017 3.613 1.00 0.00 O ATOM 45 OD2 ASP A 3 -17.198 3.502 5.048 1.00 0.00 O ATOM 0 H ASP A 3 -17.879 -0.627 7.421 1.00 0.00 H new ATOM 0 HA ASP A 3 -18.840 0.032 4.717 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.268 1.648 6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.605 1.244 6.306 1.00 0.00 H new ATOM 50 N LEU A 4 -15.999 -0.250 4.341 1.00 0.00 N ATOM 51 CA LEU A 4 -14.823 -0.716 3.643 1.00 0.00 C ATOM 52 C LEU A 4 -13.915 -1.518 4.558 1.00 0.00 C ATOM 53 O LEU A 4 -14.000 -1.353 5.774 1.00 0.00 O ATOM 54 CB LEU A 4 -14.045 0.401 2.896 1.00 0.00 C ATOM 55 CG LEU A 4 -13.928 1.758 3.626 1.00 0.00 C ATOM 56 CD1 LEU A 4 -13.116 1.722 4.934 1.00 0.00 C ATOM 57 CD2 LEU A 4 -13.372 2.835 2.676 1.00 0.00 C ATOM 0 H LEU A 4 -16.019 0.768 4.400 1.00 0.00 H new ATOM 0 HA LEU A 4 -15.192 -1.380 2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.039 0.037 2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.529 0.570 1.934 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.945 2.011 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.090 2.719 5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.584 1.029 5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.099 1.392 4.722 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.296 3.784 3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.384 2.536 2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.041 2.949 1.823 1.00 0.00 H new ATOM 69 N PRO A 5 -13.064 -2.421 4.061 1.00 0.00 N ATOM 70 CA PRO A 5 -12.349 -3.359 4.907 1.00 0.00 C ATOM 71 C PRO A 5 -11.160 -2.727 5.568 1.00 0.00 C ATOM 72 O PRO A 5 -10.923 -1.528 5.425 1.00 0.00 O ATOM 73 CB PRO A 5 -11.879 -4.465 3.944 1.00 0.00 C ATOM 74 CG PRO A 5 -12.832 -4.349 2.757 1.00 0.00 C ATOM 75 CD PRO A 5 -12.987 -2.841 2.662 1.00 0.00 C ATOM 0 HA PRO A 5 -12.985 -3.726 5.713 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.843 -4.316 3.640 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.937 -5.450 4.408 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.413 -4.779 1.847 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.782 -4.851 2.939 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.142 -2.381 2.150 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.884 -2.563 2.109 1.00 0.00 H new ATOM 83 N ASN A 6 -10.406 -3.574 6.284 1.00 0.00 N ATOM 84 CA ASN A 6 -9.194 -3.226 6.980 1.00 0.00 C ATOM 85 C ASN A 6 -8.083 -3.933 6.265 1.00 0.00 C ATOM 86 O ASN A 6 -7.205 -3.293 5.690 1.00 0.00 O ATOM 87 CB ASN A 6 -9.202 -3.678 8.461 1.00 0.00 C ATOM 88 CG ASN A 6 -10.179 -2.793 9.244 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.836 -1.654 9.586 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.406 -3.327 9.523 1.00 0.00 N ATOM 0 H ASN A 6 -10.649 -4.559 6.388 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.081 -2.142 6.984 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.499 -4.724 8.534 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.201 -3.600 8.884 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.095 -2.780 10.039 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.633 -4.273 9.215 1.00 0.00 H new ATOM 97 N PHE A 7 -8.114 -5.289 6.282 1.00 0.00 N ATOM 98 CA PHE A 7 -7.085 -6.134 5.721 1.00 0.00 C ATOM 99 C PHE A 7 -7.295 -6.291 4.229 1.00 0.00 C ATOM 100 O PHE A 7 -6.394 -6.730 3.514 1.00 0.00 O ATOM 101 CB PHE A 7 -7.069 -7.531 6.404 1.00 0.00 C ATOM 102 CG PHE A 7 -5.837 -8.326 6.039 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.568 -7.919 6.487 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.933 -9.457 5.208 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.417 -8.618 6.102 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.784 -10.157 4.820 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.526 -9.736 5.266 1.00 0.00 C ATOM 0 H PHE A 7 -8.881 -5.815 6.700 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.122 -5.656 5.901 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.112 -7.406 7.486 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.959 -8.088 6.112 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.480 -7.059 7.134 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.902 -9.789 4.866 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.447 -8.295 6.449 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.868 -11.021 4.177 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.639 -10.274 4.965 1.00 0.00 H new ATOM 117 N GLY A 8 -8.486 -5.899 3.715 1.00 0.00 N ATOM 118 CA GLY A 8 -8.811 -5.959 2.308 1.00 0.00 C ATOM 119 C GLY A 8 -8.288 -4.760 1.562 1.00 0.00 C ATOM 120 O GLY A 8 -8.590 -4.587 0.383 1.00 0.00 O ATOM 0 H GLY A 8 -9.243 -5.531 4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.391 -6.867 1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.893 -6.019 2.187 1.00 0.00 H new ATOM 124 N HIS A 9 -7.477 -3.913 2.239 1.00 0.00 N ATOM 125 CA HIS A 9 -6.754 -2.813 1.650 1.00 0.00 C ATOM 126 C HIS A 9 -5.318 -3.232 1.507 1.00 0.00 C ATOM 127 O HIS A 9 -4.625 -2.782 0.599 1.00 0.00 O ATOM 128 CB HIS A 9 -6.779 -1.553 2.545 1.00 0.00 C ATOM 129 CG HIS A 9 -8.147 -0.947 2.693 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.450 0.027 3.620 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.282 -1.124 1.961 1.00 0.00 C ATOM 132 CE1 HIS A 9 -9.740 0.388 3.404 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.285 -0.283 2.408 1.00 0.00 N ATOM 0 H HIS A 9 -7.318 -3.999 3.243 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.222 -2.571 0.696 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.396 -1.811 3.532 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.104 -0.807 2.127 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -7.824 0.404 4.332 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.385 -1.824 1.145 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.260 1.138 3.981 1.00 0.00 H new ATOM 141 N ILE A 10 -4.847 -4.106 2.428 1.00 0.00 N ATOM 142 CA ILE A 10 -3.465 -4.498 2.594 1.00 0.00 C ATOM 143 C ILE A 10 -3.059 -5.446 1.504 1.00 0.00 C ATOM 144 O ILE A 10 -1.948 -5.391 0.984 1.00 0.00 O ATOM 145 CB ILE A 10 -3.235 -5.198 3.934 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.827 -4.395 5.118 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.738 -5.525 4.134 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.264 -2.991 5.333 1.00 0.00 C ATOM 0 H ILE A 10 -5.465 -4.567 3.096 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.869 -3.586 2.555 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.775 -6.145 3.912 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.904 -4.313 4.971 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.673 -4.969 6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.599 -6.022 5.094 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.399 -6.181 3.333 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.158 -4.602 4.117 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.755 -2.529 6.189 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.192 -3.054 5.520 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.442 -2.387 4.443 1.00 0.00 H new ATOM 160 N GLN A 11 -3.979 -6.352 1.132 1.00 0.00 N ATOM 161 CA GLN A 11 -3.733 -7.379 0.152 1.00 0.00 C ATOM 162 C GLN A 11 -3.796 -6.827 -1.255 1.00 0.00 C ATOM 163 O GLN A 11 -3.450 -7.524 -2.205 1.00 0.00 O ATOM 164 CB GLN A 11 -4.744 -8.542 0.298 1.00 0.00 C ATOM 165 CG GLN A 11 -6.215 -8.126 0.112 1.00 0.00 C ATOM 166 CD GLN A 11 -7.139 -9.301 0.449 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.719 -9.924 -0.449 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.275 -9.596 1.779 1.00 0.00 N ATOM 0 H GLN A 11 -4.922 -6.377 1.519 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.727 -7.758 0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.501 -9.314 -0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.626 -8.989 1.285 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.445 -7.276 0.754 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.383 -7.804 -0.916 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.772 -9.048 2.477 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.879 -10.364 2.072 1.00 0.00 H new ATOM 177 N VAL A 12 -4.234 -5.552 -1.407 1.00 0.00 N ATOM 178 CA VAL A 12 -4.408 -4.879 -2.671 1.00 0.00 C ATOM 179 C VAL A 12 -3.234 -3.959 -2.894 1.00 0.00 C ATOM 180 O VAL A 12 -2.837 -3.713 -4.031 1.00 0.00 O ATOM 181 CB VAL A 12 -5.712 -4.081 -2.698 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.924 -3.397 -4.067 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.880 -5.041 -2.386 1.00 0.00 C ATOM 0 H VAL A 12 -4.478 -4.964 -0.610 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.460 -5.623 -3.466 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.666 -3.292 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.860 -2.838 -4.053 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.097 -2.715 -4.265 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.965 -4.154 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.819 -4.488 -2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.912 -5.831 -3.136 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.735 -5.483 -1.400 1.00 0.00 H new ATOM 193 N LYS A 13 -2.652 -3.416 -1.800 1.00 0.00 N ATOM 194 CA LYS A 13 -1.709 -2.317 -1.851 1.00 0.00 C ATOM 195 C LYS A 13 -0.333 -2.691 -2.218 1.00 0.00 C ATOM 196 O LYS A 13 0.465 -1.863 -2.648 1.00 0.00 O ATOM 197 CB LYS A 13 -1.698 -1.492 -0.557 1.00 0.00 C ATOM 198 CG LYS A 13 -1.047 -2.105 0.688 1.00 0.00 C ATOM 199 CD LYS A 13 0.433 -1.734 0.797 1.00 0.00 C ATOM 200 CE LYS A 13 1.113 -2.205 2.088 1.00 0.00 C ATOM 201 NZ LYS A 13 1.063 -3.679 2.216 1.00 0.00 N ATOM 0 H LYS A 13 -2.838 -3.746 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.086 -1.701 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.192 -0.550 -0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.731 -1.250 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.574 -1.763 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.148 -3.190 0.654 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.965 -2.159 -0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.529 -0.651 0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.151 -1.872 2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.624 -1.746 2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.485 -3.963 3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.074 -3.997 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.595 -4.114 1.435 1.00 0.00 H new ATOM 215 N VAL A 14 -0.046 -3.980 -2.064 1.00 0.00 N ATOM 216 CA VAL A 14 1.192 -4.597 -2.433 1.00 0.00 C ATOM 217 C VAL A 14 1.356 -4.607 -3.921 1.00 0.00 C ATOM 218 O VAL A 14 2.453 -4.510 -4.468 1.00 0.00 O ATOM 219 CB VAL A 14 1.229 -6.031 -1.939 1.00 0.00 C ATOM 220 CG1 VAL A 14 1.241 -5.947 -0.413 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.048 -6.918 -2.405 1.00 0.00 C ATOM 0 H VAL A 14 -0.710 -4.640 -1.659 1.00 0.00 H new ATOM 0 HA VAL A 14 1.999 -4.022 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 14 2.111 -6.515 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.268 -6.953 0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.122 -5.394 -0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.342 -5.434 -0.070 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.166 -7.923 -2.000 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.890 -6.491 -2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.036 -6.965 -3.494 1.00 0.00 H new ATOM 231 N PHE A 15 0.191 -4.714 -4.565 1.00 0.00 N ATOM 232 CA PHE A 15 0.026 -4.800 -6.002 1.00 0.00 C ATOM 233 C PHE A 15 0.012 -3.421 -6.599 1.00 0.00 C ATOM 234 O PHE A 15 0.353 -3.250 -7.768 1.00 0.00 O ATOM 235 CB PHE A 15 -1.263 -5.528 -6.458 1.00 0.00 C ATOM 236 CG PHE A 15 -1.240 -6.976 -6.048 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.217 -7.833 -6.497 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.256 -7.504 -5.234 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.204 -9.184 -6.127 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.249 -8.857 -4.870 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.220 -9.696 -5.312 1.00 0.00 C ATOM 0 H PHE A 15 -0.699 -4.744 -4.067 1.00 0.00 H new ATOM 0 HA PHE A 15 0.873 -5.390 -6.351 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.134 -5.038 -6.024 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.362 -5.455 -7.541 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.565 -7.445 -7.133 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.050 -6.861 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.590 -9.830 -6.471 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.038 -9.253 -4.248 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.210 -10.737 -5.025 1.00 0.00 H new ATOM 251 N ASN A 16 -0.356 -2.397 -5.790 1.00 0.00 N ATOM 252 CA ASN A 16 -0.314 -1.007 -6.175 1.00 0.00 C ATOM 253 C ASN A 16 1.134 -0.575 -6.203 1.00 0.00 C ATOM 254 O ASN A 16 1.578 0.064 -7.156 1.00 0.00 O ATOM 255 CB ASN A 16 -1.124 -0.120 -5.188 1.00 0.00 C ATOM 256 CG ASN A 16 -1.259 1.323 -5.699 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.899 1.565 -6.728 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.635 2.288 -4.956 1.00 0.00 N ATOM 0 H ASN A 16 -0.693 -2.541 -4.838 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.768 -0.888 -7.159 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.116 -0.549 -5.043 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.633 -0.117 -4.215 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.685 3.265 -5.244 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.120 2.030 -4.114 1.00 0.00 H new ATOM 265 N HIS A 17 1.902 -0.952 -5.150 1.00 0.00 N ATOM 266 CA HIS A 17 3.285 -0.656 -4.977 1.00 0.00 C ATOM 267 C HIS A 17 4.138 -1.411 -5.959 1.00 0.00 C ATOM 268 O HIS A 17 3.726 -2.431 -6.510 1.00 0.00 O ATOM 269 CB HIS A 17 3.791 -0.970 -3.549 1.00 0.00 C ATOM 270 CG HIS A 17 3.093 -0.184 -2.471 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.362 -0.340 -1.128 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.151 0.798 -2.545 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.576 0.545 -0.466 1.00 0.00 C ATOM 274 NE2 HIS A 17 1.823 1.256 -1.282 1.00 0.00 N ATOM 0 H HIS A 17 1.522 -1.498 -4.377 1.00 0.00 H new ATOM 0 HA HIS A 17 3.375 0.416 -5.152 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.660 -2.034 -3.353 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.861 -0.766 -3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.720 1.168 -3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.568 0.655 0.608 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.149 1.981 -1.037 1.00 0.00 H new ATOM 282 N GLY A 18 5.364 -0.904 -6.198 1.00 0.00 N ATOM 283 CA GLY A 18 6.283 -1.553 -7.090 1.00 0.00 C ATOM 284 C GLY A 18 7.536 -0.745 -7.092 1.00 0.00 C ATOM 285 O GLY A 18 8.004 -0.332 -8.152 1.00 0.00 O ATOM 0 H GLY A 18 5.719 -0.047 -5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.483 -2.573 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.865 -1.617 -8.094 1.00 0.00 H new ATOM 289 N GLU A 19 8.099 -0.522 -5.877 1.00 0.00 N ATOM 290 CA GLU A 19 9.322 0.206 -5.610 1.00 0.00 C ATOM 291 C GLU A 19 9.180 1.670 -5.926 1.00 0.00 C ATOM 292 O GLU A 19 9.259 2.082 -7.083 1.00 0.00 O ATOM 293 CB GLU A 19 10.600 -0.371 -6.271 1.00 0.00 C ATOM 294 CG GLU A 19 10.867 -1.835 -5.876 1.00 0.00 C ATOM 295 CD GLU A 19 12.159 -2.319 -6.533 1.00 0.00 C ATOM 296 OE1 GLU A 19 12.204 -2.364 -7.791 1.00 0.00 O ATOM 297 OE2 GLU A 19 13.117 -2.653 -5.785 1.00 0.00 O ATOM 0 H GLU A 19 7.670 -0.875 -5.021 1.00 0.00 H new ATOM 0 HA GLU A 19 9.472 0.078 -4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.505 -0.303 -7.355 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.457 0.239 -5.987 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.945 -1.921 -4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.032 -2.463 -6.187 1.00 0.00 H new ATOM 304 N HIS A 20 8.967 2.492 -4.874 1.00 0.00 N ATOM 305 CA HIS A 20 8.797 3.919 -4.998 1.00 0.00 C ATOM 306 C HIS A 20 10.117 4.579 -4.718 1.00 0.00 C ATOM 307 O HIS A 20 11.096 3.922 -4.365 1.00 0.00 O ATOM 308 CB HIS A 20 7.739 4.471 -4.016 1.00 0.00 C ATOM 309 CG HIS A 20 6.410 3.785 -4.166 1.00 0.00 C ATOM 310 ND1 HIS A 20 5.674 3.756 -5.331 1.00 0.00 N ATOM 311 CD2 HIS A 20 5.694 3.069 -3.257 1.00 0.00 C ATOM 312 CE1 HIS A 20 4.557 3.032 -5.068 1.00 0.00 C ATOM 313 NE2 HIS A 20 4.525 2.596 -3.823 1.00 0.00 N ATOM 0 H HIS A 20 8.911 2.158 -3.912 1.00 0.00 H new ATOM 0 HA HIS A 20 8.450 4.134 -6.009 1.00 0.00 H new ATOM 0 HB2 HIS A 20 8.096 4.348 -2.994 1.00 0.00 H new ATOM 0 HB3 HIS A 20 7.614 5.541 -4.183 1.00 0.00 H new ATOM 0 HD1 HIS A 20 5.921 4.194 -6.219 1.00 0.00 H new ATOM 0 HD2 HIS A 20 5.997 2.895 -2.235 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.783 2.835 -5.795 1.00 0.00 H new ATOM 321 N ILE A 21 10.158 5.921 -4.885 1.00 0.00 N ATOM 322 CA ILE A 21 11.320 6.738 -4.661 1.00 0.00 C ATOM 323 C ILE A 21 11.342 7.174 -3.220 1.00 0.00 C ATOM 324 O ILE A 21 10.401 6.935 -2.463 1.00 0.00 O ATOM 325 CB ILE A 21 11.373 7.939 -5.607 1.00 0.00 C ATOM 326 CG1 ILE A 21 10.013 8.651 -5.854 1.00 0.00 C ATOM 327 CG2 ILE A 21 11.966 7.432 -6.940 1.00 0.00 C ATOM 328 CD1 ILE A 21 9.384 9.344 -4.640 1.00 0.00 C ATOM 0 H ILE A 21 9.346 6.459 -5.189 1.00 0.00 H new ATOM 0 HA ILE A 21 12.209 6.145 -4.875 1.00 0.00 H new ATOM 0 HB ILE A 21 11.988 8.706 -5.135 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.153 9.394 -6.639 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.305 7.915 -6.234 1.00 0.00 H new ATOM 0 HG21 ILE A 21 12.024 8.257 -7.650 1.00 0.00 H new ATOM 0 HG22 ILE A 21 12.965 7.033 -6.765 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.328 6.647 -7.347 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.440 9.805 -4.932 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.201 8.609 -3.856 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.062 10.111 -4.267 1.00 0.00 H new ATOM 340 N HIS A 22 12.455 7.830 -2.819 1.00 0.00 N ATOM 341 CA HIS A 22 12.621 8.430 -1.521 1.00 0.00 C ATOM 342 C HIS A 22 12.272 9.876 -1.696 1.00 0.00 C ATOM 343 O HIS A 22 11.280 10.363 -1.154 1.00 0.00 O ATOM 344 CB HIS A 22 14.068 8.269 -0.984 1.00 0.00 C ATOM 345 CG HIS A 22 14.291 8.827 0.399 1.00 0.00 C ATOM 346 ND1 HIS A 22 14.494 10.161 0.687 1.00 0.00 N ATOM 347 CD2 HIS A 22 14.325 8.182 1.598 1.00 0.00 C ATOM 348 CE1 HIS A 22 14.639 10.253 2.033 1.00 0.00 C ATOM 349 NE2 HIS A 22 14.544 9.080 2.628 1.00 0.00 N ATOM 0 H HIS A 22 13.270 7.947 -3.421 1.00 0.00 H new ATOM 0 HA HIS A 22 11.982 7.943 -0.785 1.00 0.00 H new ATOM 0 HB2 HIS A 22 14.324 7.209 -0.979 1.00 0.00 H new ATOM 0 HB3 HIS A 22 14.754 8.760 -1.674 1.00 0.00 H new ATOM 0 HD2 HIS A 22 14.199 7.117 1.727 1.00 0.00 H new ATOM 0 HE1 HIS A 22 14.812 11.181 2.557 1.00 0.00 H new ATOM 0 HE2 HIS A 22 14.616 8.879 3.625 1.00 0.00 H new ATOM 357 N HIS A 23 13.102 10.576 -2.491 1.00 0.00 N ATOM 358 CA HIS A 23 12.953 11.974 -2.798 1.00 0.00 C ATOM 359 C HIS A 23 12.084 12.080 -4.060 1.00 0.00 C ATOM 360 O HIS A 23 10.989 12.698 -3.973 1.00 0.00 O ATOM 361 CB HIS A 23 14.320 12.661 -3.041 1.00 0.00 C ATOM 362 CG HIS A 23 14.243 14.156 -3.216 1.00 0.00 C ATOM 363 ND1 HIS A 23 13.819 14.795 -4.362 1.00 0.00 N ATOM 364 CD2 HIS A 23 14.544 15.147 -2.332 1.00 0.00 C ATOM 365 CE1 HIS A 23 13.885 16.128 -4.115 1.00 0.00 C ATOM 366 NE2 HIS A 23 14.319 16.390 -2.897 1.00 0.00 N ATOM 367 OXT HIS A 23 12.504 11.545 -5.121 1.00 0.00 O ATOM 0 H HIS A 23 13.914 10.153 -2.942 1.00 0.00 H new ATOM 0 HA HIS A 23 12.489 12.481 -1.952 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.979 12.439 -2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.778 12.227 -3.929 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.908 14.985 -1.328 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.613 16.887 -4.833 1.00 0.00 H new ATOM 0 HE2 HIS A 23 14.458 17.305 -2.468 1.00 0.00 H new TER 375 HIS A 23