USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 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+ -113:sc= 0.126 (180deg=-0.0965) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 9 HIS : no HE2:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.362 X(o=-0.36,f=-0.022) USER MOD Single : A 20 HIS : no HD1:sc= -0.149 X(o=-0.15,f=0.013) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 23 HIS : no HD1:sc= -0.137 K(o=-0.14,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -18.820 -3.691 -1.270 1.00 0.00 N ATOM 2 CA PHE A 1 -19.413 -4.441 -0.132 1.00 0.00 C ATOM 3 C PHE A 1 -19.882 -3.471 0.931 1.00 0.00 C ATOM 4 O PHE A 1 -19.732 -2.255 0.805 1.00 0.00 O ATOM 5 CB PHE A 1 -18.362 -5.473 0.392 1.00 0.00 C ATOM 6 CG PHE A 1 -18.921 -6.496 1.356 1.00 0.00 C ATOM 7 CD1 PHE A 1 -20.063 -7.256 1.037 1.00 0.00 C ATOM 8 CD2 PHE A 1 -18.309 -6.685 2.607 1.00 0.00 C ATOM 9 CE1 PHE A 1 -20.595 -8.163 1.962 1.00 0.00 C ATOM 10 CE2 PHE A 1 -18.840 -7.590 3.533 1.00 0.00 C ATOM 11 CZ PHE A 1 -19.985 -8.328 3.212 1.00 0.00 C ATOM 0 H1 PHE A 1 -19.421 -3.805 -2.111 1.00 0.00 H new ATOM 0 H2 PHE A 1 -18.755 -2.682 -1.025 1.00 0.00 H new ATOM 0 H3 PHE A 1 -17.869 -4.060 -1.471 1.00 0.00 H new ATOM 0 HA PHE A 1 -20.293 -5.002 -0.446 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -17.926 -5.994 -0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -17.553 -4.932 0.883 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -20.532 -7.138 0.071 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -17.419 -6.126 2.856 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -21.476 -8.735 1.711 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.366 -7.719 4.495 1.00 0.00 H new ATOM 0 HZ PHE A 1 -20.398 -9.024 3.927 1.00 0.00 H new ATOM 23 N GLU A 2 -20.505 -4.008 2.006 1.00 0.00 N ATOM 24 CA GLU A 2 -21.135 -3.256 3.061 1.00 0.00 C ATOM 25 C GLU A 2 -20.097 -2.755 4.025 1.00 0.00 C ATOM 26 O GLU A 2 -20.076 -1.570 4.358 1.00 0.00 O ATOM 27 CB GLU A 2 -22.149 -4.121 3.851 1.00 0.00 C ATOM 28 CG GLU A 2 -23.253 -4.750 2.979 1.00 0.00 C ATOM 29 CD GLU A 2 -24.074 -3.663 2.285 1.00 0.00 C ATOM 30 OE1 GLU A 2 -24.724 -2.859 3.007 1.00 0.00 O ATOM 31 OE2 GLU A 2 -24.063 -3.624 1.026 1.00 0.00 O ATOM 0 H GLU A 2 -20.573 -5.016 2.146 1.00 0.00 H new ATOM 0 HA GLU A 2 -21.663 -2.424 2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -21.609 -4.917 4.365 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -22.615 -3.504 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -22.805 -5.407 2.233 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.905 -5.367 3.597 1.00 0.00 H new ATOM 38 N ASP A 3 -19.210 -3.663 4.487 1.00 0.00 N ATOM 39 CA ASP A 3 -18.191 -3.353 5.448 1.00 0.00 C ATOM 40 C ASP A 3 -17.024 -4.227 5.112 1.00 0.00 C ATOM 41 O ASP A 3 -16.957 -5.408 5.451 1.00 0.00 O ATOM 42 CB ASP A 3 -18.587 -3.462 6.952 1.00 0.00 C ATOM 43 CG ASP A 3 -19.295 -4.753 7.406 1.00 0.00 C ATOM 44 OD1 ASP A 3 -19.608 -5.638 6.568 1.00 0.00 O ATOM 45 OD2 ASP A 3 -19.539 -4.852 8.640 1.00 0.00 O ATOM 0 H ASP A 3 -19.202 -4.637 4.184 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.966 -2.290 5.362 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.682 -3.347 7.548 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -19.236 -2.620 7.192 1.00 0.00 H new ATOM 50 N LEU A 4 -16.068 -3.612 4.394 1.00 0.00 N ATOM 51 CA LEU A 4 -14.877 -4.238 3.880 1.00 0.00 C ATOM 52 C LEU A 4 -13.879 -4.359 5.007 1.00 0.00 C ATOM 53 O LEU A 4 -13.940 -3.555 5.938 1.00 0.00 O ATOM 54 CB LEU A 4 -14.205 -3.424 2.741 1.00 0.00 C ATOM 55 CG LEU A 4 -14.989 -3.354 1.407 1.00 0.00 C ATOM 56 CD1 LEU A 4 -16.188 -2.382 1.426 1.00 0.00 C ATOM 57 CD2 LEU A 4 -14.038 -2.996 0.247 1.00 0.00 C ATOM 0 H LEU A 4 -16.124 -2.622 4.156 1.00 0.00 H new ATOM 0 HA LEU A 4 -15.171 -5.206 3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.039 -2.407 3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.224 -3.856 2.542 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.410 -4.348 1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.681 -2.394 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.895 -2.692 2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.835 -1.373 1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.602 -2.950 -0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.577 -2.027 0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.262 -3.757 0.164 1.00 0.00 H new ATOM 69 N PRO A 5 -12.960 -5.328 5.004 1.00 0.00 N ATOM 70 CA PRO A 5 -12.057 -5.566 6.112 1.00 0.00 C ATOM 71 C PRO A 5 -10.937 -4.564 6.081 1.00 0.00 C ATOM 72 O PRO A 5 -10.854 -3.754 5.158 1.00 0.00 O ATOM 73 CB PRO A 5 -11.513 -6.991 5.872 1.00 0.00 C ATOM 74 CG PRO A 5 -12.448 -7.587 4.815 1.00 0.00 C ATOM 75 CD PRO A 5 -12.797 -6.362 3.989 1.00 0.00 C ATOM 0 HA PRO A 5 -12.546 -5.471 7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.481 -6.968 5.521 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.525 -7.580 6.789 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.956 -8.356 4.219 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.331 -8.046 5.261 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.007 -6.113 3.280 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.709 -6.510 3.411 1.00 0.00 H new ATOM 83 N ASN A 6 -10.064 -4.641 7.100 1.00 0.00 N ATOM 84 CA ASN A 6 -8.959 -3.737 7.310 1.00 0.00 C ATOM 85 C ASN A 6 -7.822 -4.159 6.424 1.00 0.00 C ATOM 86 O ASN A 6 -7.268 -3.345 5.690 1.00 0.00 O ATOM 87 CB ASN A 6 -8.457 -3.736 8.776 1.00 0.00 C ATOM 88 CG ASN A 6 -9.579 -3.228 9.693 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.986 -2.065 9.597 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.081 -4.127 10.593 1.00 0.00 N ATOM 0 H ASN A 6 -10.125 -5.365 7.816 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.309 -2.731 7.076 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.157 -4.742 9.071 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.577 -3.100 8.871 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.829 -3.849 11.228 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.707 -5.075 10.629 1.00 0.00 H new ATOM 97 N PHE A 7 -7.477 -5.470 6.466 1.00 0.00 N ATOM 98 CA PHE A 7 -6.407 -6.058 5.697 1.00 0.00 C ATOM 99 C PHE A 7 -6.869 -6.325 4.279 1.00 0.00 C ATOM 100 O PHE A 7 -6.054 -6.601 3.402 1.00 0.00 O ATOM 101 CB PHE A 7 -5.906 -7.377 6.354 1.00 0.00 C ATOM 102 CG PHE A 7 -4.613 -7.863 5.743 1.00 0.00 C ATOM 103 CD1 PHE A 7 -3.429 -7.119 5.896 1.00 0.00 C ATOM 104 CD2 PHE A 7 -4.580 -9.038 4.972 1.00 0.00 C ATOM 105 CE1 PHE A 7 -2.243 -7.531 5.277 1.00 0.00 C ATOM 106 CE2 PHE A 7 -3.397 -9.451 4.349 1.00 0.00 C ATOM 107 CZ PHE A 7 -2.227 -8.696 4.500 1.00 0.00 C ATOM 0 H PHE A 7 -7.961 -6.145 7.058 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.577 -5.352 5.675 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.763 -7.217 7.423 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.669 -8.148 6.246 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.435 -6.221 6.497 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.477 -9.628 4.859 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.340 -6.951 5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.386 -10.351 3.752 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.314 -9.012 4.018 1.00 0.00 H new ATOM 117 N GLY A 8 -8.195 -6.211 4.015 1.00 0.00 N ATOM 118 CA GLY A 8 -8.782 -6.396 2.707 1.00 0.00 C ATOM 119 C GLY A 8 -8.477 -5.244 1.788 1.00 0.00 C ATOM 120 O GLY A 8 -8.581 -5.375 0.571 1.00 0.00 O ATOM 0 H GLY A 8 -8.881 -5.983 4.734 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.406 -7.320 2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.862 -6.506 2.806 1.00 0.00 H new ATOM 124 N HIS A 9 -8.077 -4.086 2.367 1.00 0.00 N ATOM 125 CA HIS A 9 -7.657 -2.915 1.639 1.00 0.00 C ATOM 126 C HIS A 9 -6.199 -3.041 1.299 1.00 0.00 C ATOM 127 O HIS A 9 -5.781 -2.691 0.199 1.00 0.00 O ATOM 128 CB HIS A 9 -7.836 -1.631 2.477 1.00 0.00 C ATOM 129 CG HIS A 9 -9.267 -1.399 2.872 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.667 -0.948 4.113 1.00 0.00 N ATOM 131 CD2 HIS A 9 -10.406 -1.511 2.136 1.00 0.00 C ATOM 132 CE1 HIS A 9 -11.017 -0.821 4.066 1.00 0.00 C ATOM 133 NE2 HIS A 9 -11.509 -1.149 2.887 1.00 0.00 N ATOM 0 H HIS A 9 -8.045 -3.961 3.379 1.00 0.00 H new ATOM 0 HA HIS A 9 -8.272 -2.845 0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.221 -1.697 3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.476 -0.775 1.906 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -9.064 -0.749 4.911 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.443 -1.838 1.107 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.620 -0.489 4.899 1.00 0.00 H new ATOM 141 N ILE A 10 -5.410 -3.556 2.269 1.00 0.00 N ATOM 142 CA ILE A 10 -3.962 -3.623 2.277 1.00 0.00 C ATOM 143 C ILE A 10 -3.442 -4.582 1.237 1.00 0.00 C ATOM 144 O ILE A 10 -2.399 -4.348 0.626 1.00 0.00 O ATOM 145 CB ILE A 10 -3.448 -3.959 3.664 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.924 -2.812 4.590 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.908 -4.138 3.663 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.275 -2.808 5.966 1.00 0.00 C ATOM 0 H ILE A 10 -5.812 -3.958 3.116 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.579 -2.638 2.011 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.839 -4.912 4.021 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.720 -1.859 4.102 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.005 -2.883 4.711 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.569 -4.378 4.671 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.636 -4.948 2.986 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.435 -3.214 3.331 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.664 -1.974 6.549 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.500 -3.744 6.477 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.195 -2.703 5.859 1.00 0.00 H new ATOM 160 N GLN A 11 -4.190 -5.680 0.999 1.00 0.00 N ATOM 161 CA GLN A 11 -3.824 -6.741 0.087 1.00 0.00 C ATOM 162 C GLN A 11 -4.117 -6.397 -1.358 1.00 0.00 C ATOM 163 O GLN A 11 -4.052 -7.268 -2.224 1.00 0.00 O ATOM 164 CB GLN A 11 -4.537 -8.070 0.444 1.00 0.00 C ATOM 165 CG GLN A 11 -6.069 -8.032 0.293 1.00 0.00 C ATOM 166 CD GLN A 11 -6.677 -9.362 0.754 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.155 -10.152 -0.068 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.656 -9.599 2.101 1.00 0.00 N ATOM 0 H GLN A 11 -5.087 -5.840 1.458 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.747 -6.864 0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.141 -8.862 -0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.292 -8.334 1.473 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.480 -7.212 0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.335 -7.843 -0.747 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.248 -8.911 2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.048 -10.464 2.473 1.00 0.00 H new ATOM 177 N VAL A 12 -4.416 -5.110 -1.655 1.00 0.00 N ATOM 178 CA VAL A 12 -4.581 -4.592 -2.992 1.00 0.00 C ATOM 179 C VAL A 12 -3.371 -3.744 -3.289 1.00 0.00 C ATOM 180 O VAL A 12 -2.916 -3.657 -4.426 1.00 0.00 O ATOM 181 CB VAL A 12 -5.842 -3.749 -3.148 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.973 -3.256 -4.607 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.059 -4.604 -2.731 1.00 0.00 C ATOM 0 H VAL A 12 -4.548 -4.400 -0.935 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.681 -5.428 -3.685 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.791 -2.868 -2.508 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.877 -2.655 -4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.104 -2.651 -4.866 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.031 -4.114 -5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.970 -4.016 -2.837 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.120 -5.486 -3.369 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.946 -4.915 -1.692 1.00 0.00 H new ATOM 193 N LYS A 13 -2.819 -3.086 -2.247 1.00 0.00 N ATOM 194 CA LYS A 13 -1.788 -2.073 -2.368 1.00 0.00 C ATOM 195 C LYS A 13 -0.441 -2.697 -2.390 1.00 0.00 C ATOM 196 O LYS A 13 0.558 -2.050 -2.685 1.00 0.00 O ATOM 197 CB LYS A 13 -1.767 -1.081 -1.178 1.00 0.00 C ATOM 198 CG LYS A 13 -3.149 -0.832 -0.566 1.00 0.00 C ATOM 199 CD LYS A 13 -4.185 -0.182 -1.499 1.00 0.00 C ATOM 200 CE LYS A 13 -3.814 1.238 -1.951 1.00 0.00 C ATOM 201 NZ LYS A 13 -4.875 1.811 -2.811 1.00 0.00 N ATOM 0 H LYS A 13 -3.096 -3.260 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.020 -1.544 -3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.101 -1.466 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.351 -0.131 -1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.548 -1.784 -0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.028 -0.197 0.311 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.311 -0.811 -2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.148 -0.150 -0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.664 1.874 -1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.870 1.216 -2.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.603 2.771 -3.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.000 1.214 -3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.768 1.851 -2.280 1.00 0.00 H new ATOM 215 N VAL A 14 -0.425 -4.003 -2.093 1.00 0.00 N ATOM 216 CA VAL A 14 0.706 -4.892 -2.225 1.00 0.00 C ATOM 217 C VAL A 14 1.154 -4.969 -3.659 1.00 0.00 C ATOM 218 O VAL A 14 2.339 -5.026 -3.983 1.00 0.00 O ATOM 219 CB VAL A 14 0.325 -6.274 -1.713 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.808 -6.973 -2.498 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.581 -7.152 -1.644 1.00 0.00 C ATOM 0 H VAL A 14 -1.252 -4.481 -1.736 1.00 0.00 H new ATOM 0 HA VAL A 14 1.535 -4.505 -1.633 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.094 -6.129 -0.717 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.007 -7.950 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.711 -6.364 -2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.506 -7.098 -3.538 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.313 -8.143 -1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.019 -7.239 -2.638 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.305 -6.699 -0.967 1.00 0.00 H new ATOM 231 N PHE A 15 0.137 -4.932 -4.529 1.00 0.00 N ATOM 232 CA PHE A 15 0.231 -5.014 -5.969 1.00 0.00 C ATOM 233 C PHE A 15 0.683 -3.694 -6.537 1.00 0.00 C ATOM 234 O PHE A 15 1.348 -3.656 -7.573 1.00 0.00 O ATOM 235 CB PHE A 15 -1.114 -5.383 -6.644 1.00 0.00 C ATOM 236 CG PHE A 15 -1.602 -6.733 -6.182 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.795 -7.882 -6.297 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.893 -6.868 -5.645 1.00 0.00 C ATOM 239 CE1 PHE A 15 -1.268 -9.131 -5.877 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.372 -8.116 -5.233 1.00 0.00 C ATOM 241 CZ PHE A 15 -2.558 -9.250 -5.345 1.00 0.00 C ATOM 0 H PHE A 15 -0.828 -4.838 -4.213 1.00 0.00 H new ATOM 0 HA PHE A 15 0.951 -5.805 -6.178 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.861 -4.624 -6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.991 -5.389 -7.727 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.198 -7.799 -6.713 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.524 -5.997 -5.549 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.637 -10.004 -5.963 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.369 -8.205 -4.829 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.924 -10.213 -5.022 1.00 0.00 H new ATOM 251 N ASN A 16 0.346 -2.580 -5.843 1.00 0.00 N ATOM 252 CA ASN A 16 0.742 -1.241 -6.209 1.00 0.00 C ATOM 253 C ASN A 16 2.208 -1.055 -5.892 1.00 0.00 C ATOM 254 O ASN A 16 2.937 -0.465 -6.687 1.00 0.00 O ATOM 255 CB ASN A 16 -0.112 -0.171 -5.470 1.00 0.00 C ATOM 256 CG ASN A 16 0.152 1.254 -5.984 1.00 0.00 C ATOM 257 OD1 ASN A 16 0.660 2.102 -5.242 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.205 1.502 -7.280 1.00 0.00 N ATOM 0 H ASN A 16 -0.222 -2.612 -4.997 1.00 0.00 H new ATOM 0 HA ASN A 16 0.575 -1.108 -7.278 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.169 -0.407 -5.592 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.103 -0.214 -4.402 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.055 2.427 -7.682 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.621 0.762 -7.845 1.00 0.00 H new ATOM 265 N HIS A 17 2.672 -1.576 -4.725 1.00 0.00 N ATOM 266 CA HIS A 17 4.028 -1.528 -4.280 1.00 0.00 C ATOM 267 C HIS A 17 4.895 -2.383 -5.162 1.00 0.00 C ATOM 268 O HIS A 17 4.580 -3.545 -5.414 1.00 0.00 O ATOM 269 CB HIS A 17 4.231 -1.984 -2.813 1.00 0.00 C ATOM 270 CG HIS A 17 3.394 -1.231 -1.815 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.201 0.135 -1.819 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.704 -1.697 -0.737 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.404 0.421 -0.759 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.078 -0.658 -0.072 1.00 0.00 N ATOM 0 H HIS A 17 2.059 -2.054 -4.065 1.00 0.00 H new ATOM 0 HA HIS A 17 4.312 -0.477 -4.337 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.998 -3.046 -2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.282 -1.869 -2.550 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.653 -2.735 -0.442 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.074 1.418 -0.506 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.495 -0.713 0.763 1.00 0.00 H new ATOM 282 N GLY A 18 5.996 -1.792 -5.683 1.00 0.00 N ATOM 283 CA GLY A 18 6.881 -2.445 -6.619 1.00 0.00 C ATOM 284 C GLY A 18 6.559 -1.961 -8.002 1.00 0.00 C ATOM 285 O GLY A 18 7.466 -1.674 -8.782 1.00 0.00 O ATOM 0 H GLY A 18 6.279 -0.840 -5.450 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.920 -2.225 -6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.762 -3.527 -6.560 1.00 0.00 H new ATOM 289 N GLU A 19 5.239 -1.876 -8.310 1.00 0.00 N ATOM 290 CA GLU A 19 4.644 -1.426 -9.542 1.00 0.00 C ATOM 291 C GLU A 19 4.678 -2.519 -10.562 1.00 0.00 C ATOM 292 O GLU A 19 5.740 -2.964 -10.998 1.00 0.00 O ATOM 293 CB GLU A 19 5.167 -0.100 -10.149 1.00 0.00 C ATOM 294 CG GLU A 19 5.003 1.103 -9.207 1.00 0.00 C ATOM 295 CD GLU A 19 5.510 2.365 -9.902 1.00 0.00 C ATOM 296 OE1 GLU A 19 4.897 2.760 -10.931 1.00 0.00 O ATOM 297 OE2 GLU A 19 6.514 2.949 -9.417 1.00 0.00 O ATOM 0 H GLU A 19 4.528 -2.148 -7.631 1.00 0.00 H new ATOM 0 HA GLU A 19 3.622 -1.178 -9.253 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.221 -0.214 -10.402 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.636 0.100 -11.080 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.955 1.223 -8.931 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.558 0.935 -8.284 1.00 0.00 H new ATOM 304 N HIS A 20 3.468 -2.961 -10.972 1.00 0.00 N ATOM 305 CA HIS A 20 3.262 -3.910 -12.037 1.00 0.00 C ATOM 306 C HIS A 20 3.376 -3.139 -13.316 1.00 0.00 C ATOM 307 O HIS A 20 4.403 -3.175 -13.993 1.00 0.00 O ATOM 308 CB HIS A 20 1.885 -4.613 -11.945 1.00 0.00 C ATOM 309 CG HIS A 20 1.750 -5.496 -10.732 1.00 0.00 C ATOM 310 ND1 HIS A 20 0.574 -6.122 -10.379 1.00 0.00 N ATOM 311 CD2 HIS A 20 2.668 -5.883 -9.803 1.00 0.00 C ATOM 312 CE1 HIS A 20 0.837 -6.848 -9.263 1.00 0.00 C ATOM 313 NE2 HIS A 20 2.093 -6.734 -8.876 1.00 0.00 N ATOM 0 H HIS A 20 2.597 -2.645 -10.545 1.00 0.00 H new ATOM 0 HA HIS A 20 4.004 -4.706 -11.975 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.099 -3.858 -11.926 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.730 -5.212 -12.842 1.00 0.00 H new ATOM 0 HD2 HIS A 20 3.701 -5.569 -9.792 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.102 -7.450 -8.750 1.00 0.00 H new ATOM 0 HE2 HIS A 20 2.540 -7.175 -8.072 1.00 0.00 H new ATOM 321 N ILE A 21 2.314 -2.374 -13.627 1.00 0.00 N ATOM 322 CA ILE A 21 2.298 -1.379 -14.654 1.00 0.00 C ATOM 323 C ILE A 21 2.729 -0.089 -14.016 1.00 0.00 C ATOM 324 O ILE A 21 2.542 0.131 -12.820 1.00 0.00 O ATOM 325 CB ILE A 21 0.929 -1.219 -15.294 1.00 0.00 C ATOM 326 CG1 ILE A 21 -0.216 -1.094 -14.255 1.00 0.00 C ATOM 327 CG2 ILE A 21 0.741 -2.404 -16.264 1.00 0.00 C ATOM 328 CD1 ILE A 21 -1.577 -0.774 -14.883 1.00 0.00 C ATOM 0 H ILE A 21 1.423 -2.454 -13.138 1.00 0.00 H new ATOM 0 HA ILE A 21 2.970 -1.678 -15.459 1.00 0.00 H new ATOM 0 HB ILE A 21 0.881 -0.278 -15.843 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.293 -2.027 -13.696 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.038 -0.313 -13.538 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.233 -2.328 -16.747 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.524 -2.382 -17.022 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.799 -3.341 -15.710 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.331 -0.701 -14.099 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.517 0.174 -15.418 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.852 -1.567 -15.578 1.00 0.00 H new ATOM 340 N HIS A 22 3.354 0.779 -14.836 1.00 0.00 N ATOM 341 CA HIS A 22 3.862 2.065 -14.425 1.00 0.00 C ATOM 342 C HIS A 22 3.027 3.095 -15.122 1.00 0.00 C ATOM 343 O HIS A 22 2.697 4.135 -14.553 1.00 0.00 O ATOM 344 CB HIS A 22 5.349 2.266 -14.800 1.00 0.00 C ATOM 345 CG HIS A 22 6.283 1.406 -13.987 1.00 0.00 C ATOM 346 ND1 HIS A 22 6.325 0.027 -14.020 1.00 0.00 N ATOM 347 CD2 HIS A 22 7.226 1.779 -13.078 1.00 0.00 C ATOM 348 CE1 HIS A 22 7.280 -0.358 -13.137 1.00 0.00 C ATOM 349 NE2 HIS A 22 7.857 0.670 -12.544 1.00 0.00 N ATOM 0 H HIS A 22 3.514 0.582 -15.824 1.00 0.00 H new ATOM 0 HA HIS A 22 3.805 2.146 -13.339 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.485 2.041 -15.858 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.615 3.314 -14.660 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.450 2.801 -12.811 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.539 -1.388 -12.942 1.00 0.00 H new ATOM 0 HE2 HIS A 22 8.602 0.651 -11.847 1.00 0.00 H new ATOM 357 N HIS A 23 2.650 2.791 -16.381 1.00 0.00 N ATOM 358 CA HIS A 23 1.780 3.594 -17.202 1.00 0.00 C ATOM 359 C HIS A 23 0.338 3.485 -16.674 1.00 0.00 C ATOM 360 O HIS A 23 -0.172 2.340 -16.553 1.00 0.00 O ATOM 361 CB HIS A 23 1.811 3.165 -18.693 1.00 0.00 C ATOM 362 CG HIS A 23 1.459 1.718 -18.944 1.00 0.00 C ATOM 363 ND1 HIS A 23 2.289 0.647 -18.677 1.00 0.00 N ATOM 364 CD2 HIS A 23 0.307 1.177 -19.428 1.00 0.00 C ATOM 365 CE1 HIS A 23 1.601 -0.474 -19.010 1.00 0.00 C ATOM 366 NE2 HIS A 23 0.395 -0.203 -19.470 1.00 0.00 N ATOM 367 OXT HIS A 23 -0.260 4.553 -16.379 1.00 0.00 O ATOM 0 H HIS A 23 2.966 1.944 -16.853 1.00 0.00 H new ATOM 0 HA HIS A 23 2.136 4.623 -17.147 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.119 3.795 -19.252 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.808 3.356 -19.091 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.557 1.747 -19.737 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.996 -1.474 -18.910 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.315 -0.864 -19.786 1.00 0.00 H new TER 375 HIS A 23