USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 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 Single : A 1 PHE N :NH3+ 155:sc= 0.00323 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0248 X(o=-0.025,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= -0.0217 (180deg=-0.213) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 17 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-0.45) USER MOD Single : A 20 HIS : no HE2:sc= 0.446 K(o=0.45,f=-1.6!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.21 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -17.331 -3.319 -3.476 1.00 0.00 N ATOM 2 CA PHE A 1 -16.777 -2.661 -2.263 1.00 0.00 C ATOM 3 C PHE A 1 -17.139 -1.210 -2.271 1.00 0.00 C ATOM 4 O PHE A 1 -18.167 -0.832 -1.711 1.00 0.00 O ATOM 5 CB PHE A 1 -15.231 -2.826 -2.168 1.00 0.00 C ATOM 6 CG PHE A 1 -14.857 -4.227 -1.760 1.00 0.00 C ATOM 7 CD1 PHE A 1 -14.976 -4.625 -0.417 1.00 0.00 C ATOM 8 CD2 PHE A 1 -14.356 -5.144 -2.701 1.00 0.00 C ATOM 9 CE1 PHE A 1 -14.604 -5.916 -0.022 1.00 0.00 C ATOM 10 CE2 PHE A 1 -13.983 -6.434 -2.307 1.00 0.00 C ATOM 11 CZ PHE A 1 -14.106 -6.821 -0.967 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.765 -4.162 -3.703 1.00 0.00 H new ATOM 0 H2 PHE A 1 -18.316 -3.601 -3.299 1.00 0.00 H new ATOM 0 H3 PHE A 1 -17.299 -2.655 -4.276 1.00 0.00 H new ATOM 0 HA PHE A 1 -17.212 -3.146 -1.389 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.778 -2.592 -3.131 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.830 -2.115 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.357 -3.930 0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -14.258 -4.850 -3.736 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -14.701 -6.214 1.012 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -13.600 -7.132 -3.037 1.00 0.00 H new ATOM 0 HZ PHE A 1 -13.817 -7.816 -0.663 1.00 0.00 H new ATOM 23 N GLU A 2 -16.260 -0.377 -2.890 1.00 0.00 N ATOM 24 CA GLU A 2 -16.256 1.073 -2.905 1.00 0.00 C ATOM 25 C GLU A 2 -15.671 1.625 -1.625 1.00 0.00 C ATOM 26 O GLU A 2 -15.444 2.827 -1.505 1.00 0.00 O ATOM 27 CB GLU A 2 -17.608 1.766 -3.223 1.00 0.00 C ATOM 28 CG GLU A 2 -18.264 1.313 -4.543 1.00 0.00 C ATOM 29 CD GLU A 2 -17.356 1.627 -5.731 1.00 0.00 C ATOM 30 OE1 GLU A 2 -17.081 2.835 -5.965 1.00 0.00 O ATOM 31 OE2 GLU A 2 -16.928 0.664 -6.423 1.00 0.00 O ATOM 0 H GLU A 2 -15.481 -0.754 -3.429 1.00 0.00 H new ATOM 0 HA GLU A 2 -15.621 1.319 -3.756 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -18.301 1.575 -2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -17.449 2.844 -3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -18.466 0.243 -4.506 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -19.223 1.815 -4.669 1.00 0.00 H new ATOM 38 N ASP A 3 -15.394 0.733 -0.650 1.00 0.00 N ATOM 39 CA ASP A 3 -14.782 1.037 0.604 1.00 0.00 C ATOM 40 C ASP A 3 -14.254 -0.301 1.027 1.00 0.00 C ATOM 41 O ASP A 3 -15.005 -1.218 1.358 1.00 0.00 O ATOM 42 CB ASP A 3 -15.699 1.681 1.690 1.00 0.00 C ATOM 43 CG ASP A 3 -17.036 0.958 1.906 1.00 0.00 C ATOM 44 OD1 ASP A 3 -17.902 1.009 0.992 1.00 0.00 O ATOM 45 OD2 ASP A 3 -17.209 0.355 2.999 1.00 0.00 O ATOM 0 H ASP A 3 -15.612 -0.258 -0.748 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.032 1.820 0.491 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.158 1.707 2.636 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.901 2.715 1.410 1.00 0.00 H new ATOM 50 N LEU A 4 -12.915 -0.442 0.968 1.00 0.00 N ATOM 51 CA LEU A 4 -12.217 -1.677 1.230 1.00 0.00 C ATOM 52 C LEU A 4 -12.089 -1.879 2.718 1.00 0.00 C ATOM 53 O LEU A 4 -12.142 -0.904 3.468 1.00 0.00 O ATOM 54 CB LEU A 4 -10.784 -1.679 0.628 1.00 0.00 C ATOM 55 CG LEU A 4 -10.728 -1.616 -0.917 1.00 0.00 C ATOM 56 CD1 LEU A 4 -9.285 -1.386 -1.406 1.00 0.00 C ATOM 57 CD2 LEU A 4 -11.330 -2.873 -1.575 1.00 0.00 C ATOM 0 H LEU A 4 -12.291 0.329 0.730 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.796 -2.475 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.234 -0.829 1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.267 -2.580 0.960 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.340 -0.767 -1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.272 -1.346 -2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.910 -0.445 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.651 -2.205 -1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.268 -2.781 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.775 -3.754 -1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.374 -2.974 -1.279 1.00 0.00 H new ATOM 69 N PRO A 5 -11.918 -3.113 3.196 1.00 0.00 N ATOM 70 CA PRO A 5 -11.696 -3.415 4.598 1.00 0.00 C ATOM 71 C PRO A 5 -10.287 -3.063 4.976 1.00 0.00 C ATOM 72 O PRO A 5 -9.532 -2.563 4.146 1.00 0.00 O ATOM 73 CB PRO A 5 -11.922 -4.940 4.699 1.00 0.00 C ATOM 74 CG PRO A 5 -12.649 -5.301 3.402 1.00 0.00 C ATOM 75 CD PRO A 5 -12.011 -4.345 2.418 1.00 0.00 C ATOM 0 HA PRO A 5 -12.353 -2.856 5.264 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.978 -5.477 4.788 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.519 -5.197 5.574 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.493 -6.343 3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.726 -5.150 3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.032 -4.693 2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.620 -4.216 1.523 1.00 0.00 H new ATOM 83 N ASN A 6 -9.929 -3.348 6.239 1.00 0.00 N ATOM 84 CA ASN A 6 -8.625 -3.081 6.804 1.00 0.00 C ATOM 85 C ASN A 6 -7.619 -4.031 6.199 1.00 0.00 C ATOM 86 O ASN A 6 -6.567 -3.614 5.718 1.00 0.00 O ATOM 87 CB ASN A 6 -8.645 -3.235 8.352 1.00 0.00 C ATOM 88 CG ASN A 6 -7.319 -2.804 9.002 1.00 0.00 C ATOM 89 OD1 ASN A 6 -6.598 -3.636 9.564 1.00 0.00 O ATOM 90 ND2 ASN A 6 -7.009 -1.475 8.911 1.00 0.00 N ATOM 0 H ASN A 6 -10.569 -3.784 6.903 1.00 0.00 H new ATOM 0 HA ASN A 6 -8.345 -2.053 6.575 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.459 -2.638 8.763 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.851 -4.274 8.608 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.143 -1.124 9.320 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.644 -0.835 8.434 1.00 0.00 H new ATOM 97 N PHE A 7 -7.955 -5.340 6.206 1.00 0.00 N ATOM 98 CA PHE A 7 -7.129 -6.413 5.707 1.00 0.00 C ATOM 99 C PHE A 7 -7.164 -6.467 4.204 1.00 0.00 C ATOM 100 O PHE A 7 -6.167 -6.799 3.565 1.00 0.00 O ATOM 101 CB PHE A 7 -7.542 -7.798 6.290 1.00 0.00 C ATOM 102 CG PHE A 7 -9.019 -8.104 6.145 1.00 0.00 C ATOM 103 CD1 PHE A 7 -9.947 -7.650 7.101 1.00 0.00 C ATOM 104 CD2 PHE A 7 -9.490 -8.850 5.048 1.00 0.00 C ATOM 105 CE1 PHE A 7 -11.314 -7.913 6.952 1.00 0.00 C ATOM 106 CE2 PHE A 7 -10.857 -9.112 4.895 1.00 0.00 C ATOM 107 CZ PHE A 7 -11.770 -8.642 5.847 1.00 0.00 C ATOM 0 H PHE A 7 -8.846 -5.669 6.577 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.112 -6.199 6.037 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.968 -8.578 5.791 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.275 -7.832 7.346 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.601 -7.093 7.959 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.789 -9.224 4.316 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.017 -7.554 7.689 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.207 -9.676 4.043 1.00 0.00 H new ATOM 0 HZ PHE A 7 -12.825 -8.842 5.729 1.00 0.00 H new ATOM 117 N GLY A 8 -8.333 -6.128 3.619 1.00 0.00 N ATOM 118 CA GLY A 8 -8.578 -6.204 2.201 1.00 0.00 C ATOM 119 C GLY A 8 -8.216 -4.926 1.499 1.00 0.00 C ATOM 120 O GLY A 8 -8.588 -4.735 0.344 1.00 0.00 O ATOM 0 H GLY A 8 -9.136 -5.789 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.002 -7.026 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.630 -6.428 2.026 1.00 0.00 H new ATOM 124 N HIS A 9 -7.464 -4.027 2.181 1.00 0.00 N ATOM 125 CA HIS A 9 -6.863 -2.861 1.596 1.00 0.00 C ATOM 126 C HIS A 9 -5.414 -3.195 1.414 1.00 0.00 C ATOM 127 O HIS A 9 -4.809 -2.813 0.417 1.00 0.00 O ATOM 128 CB HIS A 9 -6.979 -1.619 2.511 1.00 0.00 C ATOM 129 CG HIS A 9 -6.071 -0.487 2.129 1.00 0.00 C ATOM 130 ND1 HIS A 9 -6.250 0.367 1.063 1.00 0.00 N ATOM 131 CD2 HIS A 9 -4.856 -0.181 2.653 1.00 0.00 C ATOM 132 CE1 HIS A 9 -5.142 1.150 1.005 1.00 0.00 C ATOM 133 NE2 HIS A 9 -4.267 0.852 1.949 1.00 0.00 N ATOM 0 H HIS A 9 -7.269 -4.119 3.178 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.368 -2.614 0.662 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -8.010 -1.265 2.495 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.760 -1.916 3.537 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.411 -0.677 3.503 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.993 1.928 0.271 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.360 1.287 2.120 1.00 0.00 H new ATOM 141 N ILE A 10 -4.839 -3.924 2.395 1.00 0.00 N ATOM 142 CA ILE A 10 -3.438 -4.284 2.470 1.00 0.00 C ATOM 143 C ILE A 10 -3.107 -5.314 1.420 1.00 0.00 C ATOM 144 O ILE A 10 -2.007 -5.349 0.868 1.00 0.00 O ATOM 145 CB ILE A 10 -3.072 -4.733 3.870 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.183 -3.467 4.756 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.666 -5.380 3.908 1.00 0.00 C ATOM 148 CD1 ILE A 10 -2.679 -3.659 6.177 1.00 0.00 C ATOM 0 H ILE A 10 -5.377 -4.285 3.183 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.829 -3.405 2.259 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.739 -5.513 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.621 -2.659 4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.226 -3.151 4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.436 -5.690 4.927 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.648 -6.250 3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.923 -4.656 3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.791 -2.727 6.732 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.257 -4.444 6.665 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.627 -3.944 6.155 1.00 0.00 H new ATOM 160 N GLN A 11 -4.105 -6.159 1.101 1.00 0.00 N ATOM 161 CA GLN A 11 -4.067 -7.233 0.170 1.00 0.00 C ATOM 162 C GLN A 11 -4.022 -6.705 -1.244 1.00 0.00 C ATOM 163 O GLN A 11 -3.497 -7.366 -2.137 1.00 0.00 O ATOM 164 CB GLN A 11 -5.351 -8.050 0.445 1.00 0.00 C ATOM 165 CG GLN A 11 -5.808 -8.967 -0.686 1.00 0.00 C ATOM 166 CD GLN A 11 -7.021 -9.797 -0.253 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.533 -9.658 0.865 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.487 -10.686 -1.184 1.00 0.00 N ATOM 0 H GLN A 11 -5.022 -6.076 1.541 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.178 -7.853 0.282 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.190 -8.656 1.336 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.159 -7.355 0.674 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.063 -8.372 -1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.992 -9.629 -0.976 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.028 -10.761 -2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.293 -11.273 -0.970 1.00 0.00 H new ATOM 177 N VAL A 12 -4.564 -5.487 -1.468 1.00 0.00 N ATOM 178 CA VAL A 12 -4.660 -4.863 -2.768 1.00 0.00 C ATOM 179 C VAL A 12 -3.467 -3.966 -2.984 1.00 0.00 C ATOM 180 O VAL A 12 -2.980 -3.827 -4.104 1.00 0.00 O ATOM 181 CB VAL A 12 -5.951 -4.063 -2.920 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.044 -3.426 -4.324 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.143 -5.013 -2.673 1.00 0.00 C ATOM 0 H VAL A 12 -4.951 -4.913 -0.719 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.673 -5.651 -3.521 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.966 -3.250 -2.194 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.973 -2.862 -4.407 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.198 -2.756 -4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.027 -4.210 -5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.077 -4.460 -2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.119 -5.824 -3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.076 -5.426 -1.667 1.00 0.00 H new ATOM 193 N LYS A 13 -2.973 -3.322 -1.905 1.00 0.00 N ATOM 194 CA LYS A 13 -2.033 -2.222 -1.985 1.00 0.00 C ATOM 195 C LYS A 13 -0.641 -2.629 -2.218 1.00 0.00 C ATOM 196 O LYS A 13 0.180 -1.843 -2.676 1.00 0.00 O ATOM 197 CB LYS A 13 -2.091 -1.300 -0.754 1.00 0.00 C ATOM 198 CG LYS A 13 -1.436 -1.804 0.541 1.00 0.00 C ATOM 199 CD LYS A 13 0.004 -1.296 0.693 1.00 0.00 C ATOM 200 CE LYS A 13 0.802 -1.984 1.808 1.00 0.00 C ATOM 201 NZ LYS A 13 0.985 -3.427 1.525 1.00 0.00 N ATOM 0 H LYS A 13 -3.229 -3.567 -0.949 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.363 -1.670 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.623 -0.353 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.139 -1.089 -0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.027 -1.478 1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.438 -2.894 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.528 -1.436 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.020 -0.224 0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.776 -1.505 1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.284 -1.860 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.715 -3.815 2.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.088 -3.928 1.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.281 -3.552 0.536 1.00 0.00 H new ATOM 215 N VAL A 14 -0.366 -3.894 -1.917 1.00 0.00 N ATOM 216 CA VAL A 14 0.904 -4.531 -2.108 1.00 0.00 C ATOM 217 C VAL A 14 1.252 -4.612 -3.568 1.00 0.00 C ATOM 218 O VAL A 14 2.401 -4.517 -3.994 1.00 0.00 O ATOM 219 CB VAL A 14 0.831 -5.924 -1.508 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.244 -6.844 -2.137 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.218 -6.573 -1.541 1.00 0.00 C ATOM 0 H VAL A 14 -1.064 -4.520 -1.516 1.00 0.00 H new ATOM 0 HA VAL A 14 1.683 -3.947 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 14 0.506 -5.798 -0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.223 -7.817 -1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.228 -6.394 -2.008 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.039 -6.970 -3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.162 -7.573 -1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.563 -6.642 -2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.917 -5.967 -0.964 1.00 0.00 H new ATOM 231 N PHE A 15 0.178 -4.762 -4.345 1.00 0.00 N ATOM 232 CA PHE A 15 0.192 -4.901 -5.785 1.00 0.00 C ATOM 233 C PHE A 15 0.374 -3.554 -6.428 1.00 0.00 C ATOM 234 O PHE A 15 0.966 -3.450 -7.501 1.00 0.00 O ATOM 235 CB PHE A 15 -1.102 -5.529 -6.361 1.00 0.00 C ATOM 236 CG PHE A 15 -1.250 -6.959 -5.913 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.263 -7.915 -6.220 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.395 -7.372 -5.210 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.411 -9.249 -5.820 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.550 -8.709 -4.820 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.555 -9.646 -5.120 1.00 0.00 C ATOM 0 H PHE A 15 -0.766 -4.790 -3.959 1.00 0.00 H new ATOM 0 HA PHE A 15 1.021 -5.573 -6.009 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.967 -4.951 -6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.079 -5.485 -7.450 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.617 -7.616 -6.770 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.163 -6.652 -4.968 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.358 -9.971 -6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.438 -9.016 -4.288 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.670 -10.675 -4.811 1.00 0.00 H new ATOM 251 N ASN A 16 -0.125 -2.488 -5.763 1.00 0.00 N ATOM 252 CA ASN A 16 -0.067 -1.131 -6.251 1.00 0.00 C ATOM 253 C ASN A 16 1.295 -0.542 -5.981 1.00 0.00 C ATOM 254 O ASN A 16 1.804 0.230 -6.793 1.00 0.00 O ATOM 255 CB ASN A 16 -1.119 -0.216 -5.570 1.00 0.00 C ATOM 256 CG ASN A 16 -2.544 -0.715 -5.857 1.00 0.00 C ATOM 257 OD1 ASN A 16 -2.799 -1.410 -6.848 1.00 0.00 O ATOM 258 ND2 ASN A 16 -3.498 -0.328 -4.955 1.00 0.00 N ATOM 0 H ASN A 16 -0.584 -2.570 -4.856 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.274 -1.176 -7.320 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.946 -0.194 -4.494 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.007 0.806 -5.932 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.469 -0.613 -5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.238 0.246 -4.153 1.00 0.00 H new ATOM 265 N HIS A 17 1.906 -0.886 -4.814 1.00 0.00 N ATOM 266 CA HIS A 17 3.074 -0.265 -4.271 1.00 0.00 C ATOM 267 C HIS A 17 4.341 -0.578 -5.027 1.00 0.00 C ATOM 268 O HIS A 17 4.322 -1.226 -6.072 1.00 0.00 O ATOM 269 CB HIS A 17 3.246 -0.507 -2.741 1.00 0.00 C ATOM 270 CG HIS A 17 3.757 -1.844 -2.253 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.630 -2.225 -0.932 1.00 0.00 N ATOM 272 CD2 HIS A 17 4.494 -2.828 -2.845 1.00 0.00 C ATOM 273 CE1 HIS A 17 4.279 -3.407 -0.797 1.00 0.00 C ATOM 274 NE2 HIS A 17 4.819 -3.812 -1.929 1.00 0.00 N ATOM 0 H HIS A 17 1.556 -1.642 -4.225 1.00 0.00 H new ATOM 0 HA HIS A 17 2.895 0.802 -4.406 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.923 0.259 -2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.277 -0.336 -2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.784 -2.837 -3.885 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.346 -3.954 0.132 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.357 -4.663 -2.093 1.00 0.00 H new ATOM 282 N GLY A 18 5.486 -0.106 -4.490 1.00 0.00 N ATOM 283 CA GLY A 18 6.776 -0.295 -5.093 1.00 0.00 C ATOM 284 C GLY A 18 7.756 -0.387 -3.973 1.00 0.00 C ATOM 285 O GLY A 18 8.560 -1.316 -3.927 1.00 0.00 O ATOM 0 H GLY A 18 5.516 0.419 -3.616 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.792 -1.201 -5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.020 0.535 -5.755 1.00 0.00 H new ATOM 289 N GLU A 19 7.694 0.598 -3.041 1.00 0.00 N ATOM 290 CA GLU A 19 8.510 0.698 -1.849 1.00 0.00 C ATOM 291 C GLU A 19 9.958 0.907 -2.204 1.00 0.00 C ATOM 292 O GLU A 19 10.834 0.138 -1.811 1.00 0.00 O ATOM 293 CB GLU A 19 8.346 -0.472 -0.842 1.00 0.00 C ATOM 294 CG GLU A 19 6.891 -0.730 -0.403 1.00 0.00 C ATOM 295 CD GLU A 19 6.321 0.484 0.328 1.00 0.00 C ATOM 296 OE1 GLU A 19 6.890 0.859 1.388 1.00 0.00 O ATOM 297 OE2 GLU A 19 5.307 1.051 -0.160 1.00 0.00 O ATOM 0 H GLU A 19 7.035 1.372 -3.124 1.00 0.00 H new ATOM 0 HA GLU A 19 8.135 1.575 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.745 -1.382 -1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.948 -0.263 0.042 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.278 -0.956 -1.275 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.852 -1.603 0.248 1.00 0.00 H new ATOM 304 N HIS A 20 10.213 1.984 -2.974 1.00 0.00 N ATOM 305 CA HIS A 20 11.522 2.394 -3.410 1.00 0.00 C ATOM 306 C HIS A 20 11.673 3.810 -2.928 1.00 0.00 C ATOM 307 O HIS A 20 10.918 4.256 -2.066 1.00 0.00 O ATOM 308 CB HIS A 20 11.668 2.279 -4.953 1.00 0.00 C ATOM 309 CG HIS A 20 10.475 2.787 -5.724 1.00 0.00 C ATOM 310 ND1 HIS A 20 10.163 4.114 -5.925 1.00 0.00 N ATOM 311 CD2 HIS A 20 9.472 2.081 -6.315 1.00 0.00 C ATOM 312 CE1 HIS A 20 8.999 4.144 -6.620 1.00 0.00 C ATOM 313 NE2 HIS A 20 8.541 2.936 -6.878 1.00 0.00 N ATOM 0 H HIS A 20 9.473 2.600 -3.310 1.00 0.00 H new ATOM 0 HA HIS A 20 12.306 1.755 -3.005 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.552 2.834 -5.266 1.00 0.00 H new ATOM 0 HB3 HIS A 20 11.838 1.235 -5.214 1.00 0.00 H new ATOM 0 HD1 HIS A 20 10.704 4.920 -5.611 1.00 0.00 H new ATOM 0 HD2 HIS A 20 9.411 1.003 -6.341 1.00 0.00 H new ATOM 0 HE1 HIS A 20 8.504 5.054 -6.927 1.00 0.00 H new ATOM 321 N ILE A 21 12.670 4.556 -3.461 1.00 0.00 N ATOM 322 CA ILE A 21 12.871 5.942 -3.154 1.00 0.00 C ATOM 323 C ILE A 21 12.200 6.740 -4.227 1.00 0.00 C ATOM 324 O ILE A 21 12.154 6.334 -5.386 1.00 0.00 O ATOM 325 CB ILE A 21 14.333 6.323 -3.034 1.00 0.00 C ATOM 326 CG1 ILE A 21 15.206 5.750 -4.181 1.00 0.00 C ATOM 327 CG2 ILE A 21 14.774 5.861 -1.631 1.00 0.00 C ATOM 328 CD1 ILE A 21 16.644 6.280 -4.169 1.00 0.00 C ATOM 0 H ILE A 21 13.351 4.182 -4.122 1.00 0.00 H new ATOM 0 HA ILE A 21 12.439 6.151 -2.175 1.00 0.00 H new ATOM 0 HB ILE A 21 14.468 7.399 -3.141 1.00 0.00 H new ATOM 0 HG12 ILE A 21 15.226 4.663 -4.105 1.00 0.00 H new ATOM 0 HG13 ILE A 21 14.744 5.994 -5.137 1.00 0.00 H new ATOM 0 HG21 ILE A 21 15.825 6.108 -1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 21 14.171 6.365 -0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 21 14.638 4.783 -1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 21 17.201 5.840 -4.996 1.00 0.00 H new ATOM 0 HD12 ILE A 21 16.633 7.365 -4.275 1.00 0.00 H new ATOM 0 HD13 ILE A 21 17.123 6.012 -3.227 1.00 0.00 H new ATOM 340 N HIS A 22 11.615 7.888 -3.803 1.00 0.00 N ATOM 341 CA HIS A 22 10.725 8.727 -4.574 1.00 0.00 C ATOM 342 C HIS A 22 9.400 8.028 -4.770 1.00 0.00 C ATOM 343 O HIS A 22 8.663 8.327 -5.710 1.00 0.00 O ATOM 344 CB HIS A 22 11.287 9.260 -5.920 1.00 0.00 C ATOM 345 CG HIS A 22 12.604 9.978 -5.776 1.00 0.00 C ATOM 346 ND1 HIS A 22 13.833 9.358 -5.683 1.00 0.00 N ATOM 347 CD2 HIS A 22 12.857 11.312 -5.688 1.00 0.00 C ATOM 348 CE1 HIS A 22 14.758 10.340 -5.545 1.00 0.00 C ATOM 349 NE2 HIS A 22 14.214 11.542 -5.543 1.00 0.00 N ATOM 0 H HIS A 22 11.773 8.253 -2.864 1.00 0.00 H new ATOM 0 HA HIS A 22 10.595 9.629 -3.977 1.00 0.00 H new ATOM 0 HB2 HIS A 22 11.410 8.425 -6.610 1.00 0.00 H new ATOM 0 HB3 HIS A 22 10.559 9.938 -6.366 1.00 0.00 H new ATOM 0 HD2 HIS A 22 12.103 12.084 -5.726 1.00 0.00 H new ATOM 0 HE1 HIS A 22 15.818 10.159 -5.448 1.00 0.00 H new ATOM 0 HE2 HIS A 22 14.688 12.441 -5.454 1.00 0.00 H new ATOM 357 N HIS A 23 9.071 7.080 -3.856 1.00 0.00 N ATOM 358 CA HIS A 23 7.833 6.340 -3.892 1.00 0.00 C ATOM 359 C HIS A 23 6.737 7.186 -3.228 1.00 0.00 C ATOM 360 O HIS A 23 6.887 7.515 -2.022 1.00 0.00 O ATOM 361 CB HIS A 23 7.930 4.984 -3.153 1.00 0.00 C ATOM 362 CG HIS A 23 6.689 4.142 -3.247 1.00 0.00 C ATOM 363 ND1 HIS A 23 6.174 3.652 -4.428 1.00 0.00 N ATOM 364 CD2 HIS A 23 5.843 3.720 -2.271 1.00 0.00 C ATOM 365 CE1 HIS A 23 5.048 2.967 -4.107 1.00 0.00 C ATOM 366 NE2 HIS A 23 4.807 2.978 -2.810 1.00 0.00 N ATOM 367 OXT HIS A 23 5.737 7.509 -3.924 1.00 0.00 O ATOM 0 H HIS A 23 9.678 6.823 -3.077 1.00 0.00 H new ATOM 0 HA HIS A 23 7.602 6.131 -4.936 1.00 0.00 H new ATOM 0 HB2 HIS A 23 8.770 4.420 -3.560 1.00 0.00 H new ATOM 0 HB3 HIS A 23 8.150 5.171 -2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 23 5.963 3.934 -1.219 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.420 2.469 -4.831 1.00 0.00 H new ATOM 0 HE2 HIS A 23 4.031 2.538 -2.315 1.00 0.00 H new TER 375 HIS A 23