USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=1 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+ 127:sc= 0.127 (180deg=0.00307) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0469 X(o=-0.047,f=-0.035) USER MOD Single : A 11 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.052) 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= -0.782 X(o=-0.78,f=-0.36) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 23 HIS : no HD1:sc=-0.00319 X(o=-0.0032,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.386 -2.845 -6.825 1.00 0.00 N ATOM 2 CA PHE A 1 -13.963 -3.598 -5.677 1.00 0.00 C ATOM 3 C PHE A 1 -15.201 -2.917 -5.164 1.00 0.00 C ATOM 4 O PHE A 1 -15.580 -1.838 -5.621 1.00 0.00 O ATOM 5 CB PHE A 1 -12.940 -3.736 -4.510 1.00 0.00 C ATOM 6 CG PHE A 1 -11.753 -4.576 -4.911 1.00 0.00 C ATOM 7 CD1 PHE A 1 -11.903 -5.958 -5.131 1.00 0.00 C ATOM 8 CD2 PHE A 1 -10.479 -3.999 -5.058 1.00 0.00 C ATOM 9 CE1 PHE A 1 -10.801 -6.746 -5.485 1.00 0.00 C ATOM 10 CE2 PHE A 1 -9.378 -4.785 -5.417 1.00 0.00 C ATOM 11 CZ PHE A 1 -9.538 -6.160 -5.628 1.00 0.00 C ATOM 0 H1 PHE A 1 -12.382 -2.647 -6.641 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.474 -3.413 -7.692 1.00 0.00 H new ATOM 0 H3 PHE A 1 -13.899 -1.948 -6.945 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.215 -4.593 -6.042 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -12.600 -2.747 -4.204 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.430 -4.186 -3.647 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -12.876 -6.414 -5.026 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -10.349 -2.940 -4.892 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -10.926 -7.806 -5.648 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -8.405 -4.331 -5.531 1.00 0.00 H new ATOM 0 HZ PHE A 1 -8.688 -6.768 -5.901 1.00 0.00 H new ATOM 23 N GLU A 2 -15.873 -3.567 -4.186 1.00 0.00 N ATOM 24 CA GLU A 2 -17.087 -3.087 -3.578 1.00 0.00 C ATOM 25 C GLU A 2 -16.673 -2.259 -2.392 1.00 0.00 C ATOM 26 O GLU A 2 -16.545 -1.040 -2.498 1.00 0.00 O ATOM 27 CB GLU A 2 -18.042 -4.227 -3.125 1.00 0.00 C ATOM 28 CG GLU A 2 -18.707 -5.003 -4.282 1.00 0.00 C ATOM 29 CD GLU A 2 -17.713 -5.913 -5.007 1.00 0.00 C ATOM 30 OE1 GLU A 2 -17.148 -6.823 -4.342 1.00 0.00 O ATOM 31 OE2 GLU A 2 -17.507 -5.711 -6.234 1.00 0.00 O ATOM 0 H GLU A 2 -15.560 -4.460 -3.805 1.00 0.00 H new ATOM 0 HA GLU A 2 -17.650 -2.510 -4.312 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.482 -4.929 -2.508 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -18.822 -3.801 -2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.529 -5.603 -3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -19.137 -4.297 -4.992 1.00 0.00 H new ATOM 38 N ASP A 3 -16.436 -2.921 -1.240 1.00 0.00 N ATOM 39 CA ASP A 3 -15.970 -2.287 -0.044 1.00 0.00 C ATOM 40 C ASP A 3 -15.366 -3.405 0.749 1.00 0.00 C ATOM 41 O ASP A 3 -16.058 -4.261 1.300 1.00 0.00 O ATOM 42 CB ASP A 3 -17.026 -1.490 0.786 1.00 0.00 C ATOM 43 CG ASP A 3 -18.317 -2.263 1.089 1.00 0.00 C ATOM 44 OD1 ASP A 3 -19.094 -2.535 0.135 1.00 0.00 O ATOM 45 OD2 ASP A 3 -18.545 -2.579 2.288 1.00 0.00 O ATOM 0 H ASP A 3 -16.573 -3.927 -1.140 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.271 -1.494 -0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.572 -1.184 1.728 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.282 -0.579 0.245 1.00 0.00 H new ATOM 50 N LEU A 4 -14.020 -3.422 0.779 1.00 0.00 N ATOM 51 CA LEU A 4 -13.235 -4.425 1.455 1.00 0.00 C ATOM 52 C LEU A 4 -12.872 -3.884 2.810 1.00 0.00 C ATOM 53 O LEU A 4 -12.993 -2.679 3.029 1.00 0.00 O ATOM 54 CB LEU A 4 -11.928 -4.757 0.685 1.00 0.00 C ATOM 55 CG LEU A 4 -12.139 -5.258 -0.765 1.00 0.00 C ATOM 56 CD1 LEU A 4 -10.780 -5.519 -1.442 1.00 0.00 C ATOM 57 CD2 LEU A 4 -13.040 -6.506 -0.850 1.00 0.00 C ATOM 0 H LEU A 4 -13.451 -2.713 0.317 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.821 -5.341 1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.302 -3.865 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.378 -5.517 1.241 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.664 -4.466 -1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.943 -5.871 -2.461 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.202 -4.595 -1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.233 -6.276 -0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.148 -6.806 -1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.589 -7.320 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.021 -6.275 -0.435 1.00 0.00 H new ATOM 69 N PRO A 5 -12.437 -4.712 3.760 1.00 0.00 N ATOM 70 CA PRO A 5 -12.053 -4.267 5.087 1.00 0.00 C ATOM 71 C PRO A 5 -10.693 -3.638 5.052 1.00 0.00 C ATOM 72 O PRO A 5 -10.105 -3.495 3.982 1.00 0.00 O ATOM 73 CB PRO A 5 -12.045 -5.556 5.931 1.00 0.00 C ATOM 74 CG PRO A 5 -12.927 -6.516 5.133 1.00 0.00 C ATOM 75 CD PRO A 5 -12.526 -6.171 3.716 1.00 0.00 C ATOM 0 HA PRO A 5 -12.728 -3.513 5.493 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.035 -5.948 6.054 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.444 -5.383 6.931 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.725 -7.559 5.376 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.989 -6.347 5.313 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.575 -6.628 3.440 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.265 -6.511 2.991 1.00 0.00 H new ATOM 83 N ASN A 6 -10.192 -3.287 6.248 1.00 0.00 N ATOM 84 CA ASN A 6 -8.917 -2.638 6.475 1.00 0.00 C ATOM 85 C ASN A 6 -7.779 -3.553 6.104 1.00 0.00 C ATOM 86 O ASN A 6 -6.791 -3.116 5.516 1.00 0.00 O ATOM 87 CB ASN A 6 -8.719 -2.231 7.956 1.00 0.00 C ATOM 88 CG ASN A 6 -9.814 -1.232 8.359 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.887 -0.128 7.807 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.675 -1.640 9.340 1.00 0.00 N ATOM 0 H ASN A 6 -10.699 -3.462 7.115 1.00 0.00 H new ATOM 0 HA ASN A 6 -8.920 -1.744 5.851 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.761 -3.112 8.596 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.734 -1.784 8.094 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.424 -1.021 9.651 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.568 -2.563 9.761 1.00 0.00 H new ATOM 97 N PHE A 7 -7.926 -4.857 6.431 1.00 0.00 N ATOM 98 CA PHE A 7 -6.950 -5.889 6.165 1.00 0.00 C ATOM 99 C PHE A 7 -7.109 -6.404 4.757 1.00 0.00 C ATOM 100 O PHE A 7 -6.213 -7.061 4.230 1.00 0.00 O ATOM 101 CB PHE A 7 -7.103 -7.092 7.128 1.00 0.00 C ATOM 102 CG PHE A 7 -6.928 -6.623 8.547 1.00 0.00 C ATOM 103 CD1 PHE A 7 -5.652 -6.287 9.031 1.00 0.00 C ATOM 104 CD2 PHE A 7 -8.038 -6.483 9.401 1.00 0.00 C ATOM 105 CE1 PHE A 7 -5.486 -5.821 10.342 1.00 0.00 C ATOM 106 CE2 PHE A 7 -7.875 -6.018 10.712 1.00 0.00 C ATOM 107 CZ PHE A 7 -6.598 -5.687 11.183 1.00 0.00 C ATOM 0 H PHE A 7 -8.759 -5.211 6.901 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.968 -5.438 6.308 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.085 -7.549 7.003 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.363 -7.857 6.892 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.791 -6.389 8.386 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.025 -6.736 9.042 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.501 -5.565 10.704 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.733 -5.915 11.359 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.471 -5.329 12.194 1.00 0.00 H new ATOM 117 N GLY A 8 -8.257 -6.093 4.107 1.00 0.00 N ATOM 118 CA GLY A 8 -8.527 -6.464 2.740 1.00 0.00 C ATOM 119 C GLY A 8 -8.067 -5.397 1.790 1.00 0.00 C ATOM 120 O GLY A 8 -8.162 -5.578 0.580 1.00 0.00 O ATOM 0 H GLY A 8 -9.017 -5.570 4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.024 -7.403 2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.596 -6.635 2.610 1.00 0.00 H new ATOM 124 N HIS A 9 -7.544 -4.262 2.313 1.00 0.00 N ATOM 125 CA HIS A 9 -6.955 -3.211 1.514 1.00 0.00 C ATOM 126 C HIS A 9 -5.469 -3.437 1.426 1.00 0.00 C ATOM 127 O HIS A 9 -4.792 -2.800 0.623 1.00 0.00 O ATOM 128 CB HIS A 9 -7.180 -1.799 2.105 1.00 0.00 C ATOM 129 CG HIS A 9 -8.626 -1.395 2.179 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.557 -1.634 1.190 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.283 -0.694 3.143 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.722 -1.078 1.608 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.604 -0.494 2.786 1.00 0.00 N ATOM 0 H HIS A 9 -7.529 -4.068 3.314 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.439 -3.251 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.750 -1.762 3.106 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.640 -1.072 1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.834 -0.342 4.060 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.641 -1.110 1.042 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.326 -0.005 3.315 1.00 0.00 H new ATOM 141 N ILE A 10 -4.933 -4.369 2.252 1.00 0.00 N ATOM 142 CA ILE A 10 -3.529 -4.708 2.320 1.00 0.00 C ATOM 143 C ILE A 10 -3.182 -5.577 1.144 1.00 0.00 C ATOM 144 O ILE A 10 -2.099 -5.471 0.568 1.00 0.00 O ATOM 145 CB ILE A 10 -3.185 -5.441 3.615 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.596 -4.618 4.864 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.691 -5.840 3.646 1.00 0.00 C ATOM 148 CD1 ILE A 10 -2.913 -3.257 5.021 1.00 0.00 C ATOM 0 H ILE A 10 -5.502 -4.911 2.902 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.951 -3.784 2.299 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.767 -6.362 3.643 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.674 -4.461 4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.386 -5.213 5.753 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.473 -6.360 4.579 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.472 -6.497 2.804 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.074 -4.944 3.577 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.275 -2.770 5.927 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.834 -3.397 5.091 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.142 -2.633 4.157 1.00 0.00 H new ATOM 160 N GLN A 11 -4.122 -6.456 0.746 1.00 0.00 N ATOM 161 CA GLN A 11 -3.926 -7.368 -0.354 1.00 0.00 C ATOM 162 C GLN A 11 -4.196 -6.698 -1.682 1.00 0.00 C ATOM 163 O GLN A 11 -4.051 -7.332 -2.724 1.00 0.00 O ATOM 164 CB GLN A 11 -4.741 -8.678 -0.194 1.00 0.00 C ATOM 165 CG GLN A 11 -6.278 -8.545 -0.117 1.00 0.00 C ATOM 166 CD GLN A 11 -6.944 -8.428 -1.496 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.674 -7.467 -1.764 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.702 -9.448 -2.375 1.00 0.00 N ATOM 0 H GLN A 11 -5.036 -6.539 1.192 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.875 -7.657 -0.338 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.500 -9.331 -1.032 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.399 -9.181 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.686 -9.411 0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.531 -7.667 0.477 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.091 -10.219 -2.106 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.132 -9.437 -3.300 1.00 0.00 H new ATOM 177 N VAL A 12 -4.556 -5.389 -1.677 1.00 0.00 N ATOM 178 CA VAL A 12 -4.682 -4.575 -2.866 1.00 0.00 C ATOM 179 C VAL A 12 -3.421 -3.768 -3.015 1.00 0.00 C ATOM 180 O VAL A 12 -2.916 -3.583 -4.118 1.00 0.00 O ATOM 181 CB VAL A 12 -5.868 -3.614 -2.837 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.979 -2.872 -4.190 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.152 -4.413 -2.547 1.00 0.00 C ATOM 0 H VAL A 12 -4.766 -4.880 -0.818 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.849 -5.254 -3.702 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.725 -2.870 -2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.827 -2.188 -4.161 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.064 -2.308 -4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.124 -3.596 -4.991 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.005 -3.735 -2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.301 -5.158 -3.329 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.060 -4.912 -1.583 1.00 0.00 H new ATOM 193 N LYS A 13 -2.897 -3.249 -1.884 1.00 0.00 N ATOM 194 CA LYS A 13 -1.854 -2.244 -1.859 1.00 0.00 C ATOM 195 C LYS A 13 -0.505 -2.761 -2.132 1.00 0.00 C ATOM 196 O LYS A 13 0.405 -2.018 -2.484 1.00 0.00 O ATOM 197 CB LYS A 13 -1.832 -1.448 -0.544 1.00 0.00 C ATOM 198 CG LYS A 13 -1.236 -2.122 0.699 1.00 0.00 C ATOM 199 CD LYS A 13 0.234 -1.741 0.907 1.00 0.00 C ATOM 200 CE LYS A 13 0.950 -2.568 1.981 1.00 0.00 C ATOM 201 NZ LYS A 13 0.334 -2.366 3.312 1.00 0.00 N ATOM 0 H LYS A 13 -3.204 -3.533 -0.954 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.121 -1.579 -2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.278 -0.526 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.858 -1.163 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.813 -1.836 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.320 -3.204 0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.765 -1.855 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.290 -0.687 1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.911 -3.625 1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.003 -2.287 2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.839 -2.938 4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.393 -1.361 3.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.664 -2.657 3.280 1.00 0.00 H new ATOM 215 N VAL A 14 -0.379 -4.077 -1.997 1.00 0.00 N ATOM 216 CA VAL A 14 0.805 -4.831 -2.283 1.00 0.00 C ATOM 217 C VAL A 14 1.153 -4.747 -3.746 1.00 0.00 C ATOM 218 O VAL A 14 2.312 -4.708 -4.155 1.00 0.00 O ATOM 219 CB VAL A 14 0.566 -6.277 -1.879 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.607 -6.974 -2.611 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.871 -7.071 -2.013 1.00 0.00 C ATOM 0 H VAL A 14 -1.147 -4.662 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 14 1.643 -4.420 -1.720 1.00 0.00 H new ATOM 0 HB VAL A 14 0.249 -6.256 -0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.699 -8.000 -2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.533 -6.436 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.416 -6.977 -3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.698 -8.107 -1.723 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.214 -7.036 -3.047 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.631 -6.635 -1.364 1.00 0.00 H new ATOM 231 N PHE A 15 0.073 -4.688 -4.531 1.00 0.00 N ATOM 232 CA PHE A 15 0.068 -4.651 -5.979 1.00 0.00 C ATOM 233 C PHE A 15 0.350 -3.259 -6.467 1.00 0.00 C ATOM 234 O PHE A 15 0.937 -3.085 -7.534 1.00 0.00 O ATOM 235 CB PHE A 15 -1.271 -5.112 -6.611 1.00 0.00 C ATOM 236 CG PHE A 15 -1.506 -6.575 -6.352 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.586 -7.539 -6.808 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.662 -7.009 -5.679 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.812 -8.903 -6.588 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.896 -8.374 -5.470 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.968 -9.322 -5.919 1.00 0.00 C ATOM 0 H PHE A 15 -0.869 -4.664 -4.142 1.00 0.00 H new ATOM 0 HA PHE A 15 0.845 -5.350 -6.288 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.094 -4.528 -6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.255 -4.926 -7.685 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.303 -7.223 -7.333 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.376 -6.283 -5.320 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.094 -9.632 -6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.793 -8.696 -4.962 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.144 -10.374 -5.749 1.00 0.00 H new ATOM 251 N ASN A 16 -0.043 -2.233 -5.676 1.00 0.00 N ATOM 252 CA ASN A 16 0.217 -0.841 -5.962 1.00 0.00 C ATOM 253 C ASN A 16 1.685 -0.564 -5.719 1.00 0.00 C ATOM 254 O ASN A 16 2.330 0.135 -6.500 1.00 0.00 O ATOM 255 CB ASN A 16 -0.660 0.084 -5.073 1.00 0.00 C ATOM 256 CG ASN A 16 -0.574 1.551 -5.522 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.005 1.894 -6.629 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.002 2.421 -4.635 1.00 0.00 N ATOM 0 H ASN A 16 -0.559 -2.375 -4.808 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.035 -0.634 -7.002 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.697 -0.249 -5.114 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.339 0.002 -4.035 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.086 3.409 -4.874 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.337 2.082 -3.735 1.00 0.00 H new ATOM 265 N HIS A 17 2.239 -1.141 -4.625 1.00 0.00 N ATOM 266 CA HIS A 17 3.583 -1.039 -4.183 1.00 0.00 C ATOM 267 C HIS A 17 4.494 -1.823 -5.095 1.00 0.00 C ATOM 268 O HIS A 17 4.054 -2.720 -5.814 1.00 0.00 O ATOM 269 CB HIS A 17 3.684 -1.554 -2.726 1.00 0.00 C ATOM 270 CG HIS A 17 5.063 -1.634 -2.147 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.852 -0.572 -1.763 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.801 -2.749 -1.922 1.00 0.00 C ATOM 273 CE1 HIS A 17 7.022 -1.101 -1.321 1.00 0.00 C ATOM 274 NE2 HIS A 17 7.037 -2.419 -1.400 1.00 0.00 N ATOM 0 H HIS A 17 1.683 -1.729 -4.004 1.00 0.00 H new ATOM 0 HA HIS A 17 3.897 0.004 -4.211 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.083 -0.904 -2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.236 -2.547 -2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.468 -3.757 -2.123 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.846 -0.511 -0.948 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.792 -3.052 -1.135 1.00 0.00 H new ATOM 282 N GLY A 18 5.798 -1.476 -5.082 1.00 0.00 N ATOM 283 CA GLY A 18 6.790 -2.139 -5.881 1.00 0.00 C ATOM 284 C GLY A 18 8.059 -2.027 -5.110 1.00 0.00 C ATOM 285 O GLY A 18 8.406 -2.934 -4.355 1.00 0.00 O ATOM 0 H GLY A 18 6.171 -0.721 -4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.524 -3.182 -6.051 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.883 -1.670 -6.861 1.00 0.00 H new ATOM 289 N GLU A 19 8.767 -0.885 -5.290 1.00 0.00 N ATOM 290 CA GLU A 19 9.992 -0.508 -4.637 1.00 0.00 C ATOM 291 C GLU A 19 11.125 -1.481 -4.833 1.00 0.00 C ATOM 292 O GLU A 19 11.242 -2.482 -4.126 1.00 0.00 O ATOM 293 CB GLU A 19 9.798 -0.107 -3.158 1.00 0.00 C ATOM 294 CG GLU A 19 10.587 1.155 -2.777 1.00 0.00 C ATOM 295 CD GLU A 19 12.091 0.886 -2.751 1.00 0.00 C ATOM 296 OE1 GLU A 19 12.526 0.033 -1.933 1.00 0.00 O ATOM 297 OE2 GLU A 19 12.824 1.533 -3.546 1.00 0.00 O ATOM 0 H GLU A 19 8.454 -0.170 -5.946 1.00 0.00 H new ATOM 0 HA GLU A 19 10.306 0.397 -5.158 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.738 0.061 -2.967 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.110 -0.932 -2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.370 1.950 -3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.262 1.507 -1.798 1.00 0.00 H new ATOM 304 N HIS A 20 12.000 -1.180 -5.820 1.00 0.00 N ATOM 305 CA HIS A 20 13.147 -1.984 -6.153 1.00 0.00 C ATOM 306 C HIS A 20 14.324 -1.373 -5.443 1.00 0.00 C ATOM 307 O HIS A 20 14.448 -1.505 -4.226 1.00 0.00 O ATOM 308 CB HIS A 20 13.368 -2.057 -7.681 1.00 0.00 C ATOM 309 CG HIS A 20 12.184 -2.664 -8.379 1.00 0.00 C ATOM 310 ND1 HIS A 20 11.766 -3.967 -8.211 1.00 0.00 N ATOM 311 CD2 HIS A 20 11.282 -2.092 -9.223 1.00 0.00 C ATOM 312 CE1 HIS A 20 10.641 -4.116 -8.957 1.00 0.00 C ATOM 313 NE2 HIS A 20 10.309 -3.005 -9.588 1.00 0.00 N ATOM 0 H HIS A 20 11.906 -0.350 -6.405 1.00 0.00 H new ATOM 0 HA HIS A 20 13.002 -3.016 -5.832 1.00 0.00 H new ATOM 0 HB2 HIS A 20 13.549 -1.056 -8.072 1.00 0.00 H new ATOM 0 HB3 HIS A 20 14.259 -2.648 -7.893 1.00 0.00 H new ATOM 0 HD2 HIS A 20 11.321 -1.067 -9.561 1.00 0.00 H new ATOM 0 HE1 HIS A 20 10.082 -5.038 -9.026 1.00 0.00 H new ATOM 0 HE2 HIS A 20 9.512 -2.854 -10.207 1.00 0.00 H new ATOM 321 N ILE A 21 15.211 -0.673 -6.188 1.00 0.00 N ATOM 322 CA ILE A 21 16.353 0.010 -5.651 1.00 0.00 C ATOM 323 C ILE A 21 15.933 1.393 -5.242 1.00 0.00 C ATOM 324 O ILE A 21 14.944 1.935 -5.734 1.00 0.00 O ATOM 325 CB ILE A 21 17.497 0.100 -6.652 1.00 0.00 C ATOM 326 CG1 ILE A 21 17.037 0.629 -8.037 1.00 0.00 C ATOM 327 CG2 ILE A 21 18.157 -1.294 -6.727 1.00 0.00 C ATOM 328 CD1 ILE A 21 18.189 0.874 -9.018 1.00 0.00 C ATOM 0 H ILE A 21 15.127 -0.581 -7.200 1.00 0.00 H new ATOM 0 HA ILE A 21 16.718 -0.558 -4.795 1.00 0.00 H new ATOM 0 HB ILE A 21 18.230 0.834 -6.317 1.00 0.00 H new ATOM 0 HG12 ILE A 21 16.343 -0.087 -8.477 1.00 0.00 H new ATOM 0 HG13 ILE A 21 16.488 1.560 -7.896 1.00 0.00 H new ATOM 0 HG21 ILE A 21 18.984 -1.267 -7.437 1.00 0.00 H new ATOM 0 HG22 ILE A 21 18.533 -1.572 -5.742 1.00 0.00 H new ATOM 0 HG23 ILE A 21 17.421 -2.028 -7.055 1.00 0.00 H new ATOM 0 HD11 ILE A 21 17.790 1.242 -9.963 1.00 0.00 H new ATOM 0 HD12 ILE A 21 18.872 1.613 -8.600 1.00 0.00 H new ATOM 0 HD13 ILE A 21 18.725 -0.059 -9.190 1.00 0.00 H new ATOM 340 N HIS A 22 16.707 1.983 -4.305 1.00 0.00 N ATOM 341 CA HIS A 22 16.532 3.335 -3.844 1.00 0.00 C ATOM 342 C HIS A 22 17.445 4.176 -4.683 1.00 0.00 C ATOM 343 O HIS A 22 17.010 5.085 -5.387 1.00 0.00 O ATOM 344 CB HIS A 22 16.875 3.485 -2.339 1.00 0.00 C ATOM 345 CG HIS A 22 16.654 4.866 -1.777 1.00 0.00 C ATOM 346 ND1 HIS A 22 17.526 5.925 -1.924 1.00 0.00 N ATOM 347 CD2 HIS A 22 15.604 5.350 -1.058 1.00 0.00 C ATOM 348 CE1 HIS A 22 16.964 6.985 -1.292 1.00 0.00 C ATOM 349 NE2 HIS A 22 15.798 6.686 -0.751 1.00 0.00 N ATOM 0 H HIS A 22 17.483 1.502 -3.851 1.00 0.00 H new ATOM 0 HA HIS A 22 15.491 3.643 -3.943 1.00 0.00 H new ATOM 0 HB2 HIS A 22 16.273 2.776 -1.771 1.00 0.00 H new ATOM 0 HB3 HIS A 22 17.919 3.209 -2.189 1.00 0.00 H new ATOM 0 HD2 HIS A 22 14.739 4.772 -0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 22 17.419 7.963 -1.238 1.00 0.00 H new ATOM 0 HE2 HIS A 22 15.178 7.302 -0.224 1.00 0.00 H new ATOM 357 N HIS A 23 18.749 3.847 -4.614 1.00 0.00 N ATOM 358 CA HIS A 23 19.797 4.507 -5.348 1.00 0.00 C ATOM 359 C HIS A 23 20.032 3.687 -6.625 1.00 0.00 C ATOM 360 O HIS A 23 20.439 2.501 -6.504 1.00 0.00 O ATOM 361 CB HIS A 23 21.108 4.601 -4.530 1.00 0.00 C ATOM 362 CG HIS A 23 22.197 5.405 -5.193 1.00 0.00 C ATOM 363 ND1 HIS A 23 22.985 4.958 -6.234 1.00 0.00 N ATOM 364 CD2 HIS A 23 22.611 6.677 -4.940 1.00 0.00 C ATOM 365 CE1 HIS A 23 23.827 5.972 -6.553 1.00 0.00 C ATOM 366 NE2 HIS A 23 23.637 7.036 -5.795 1.00 0.00 N ATOM 367 OXT HIS A 23 19.806 4.242 -7.733 1.00 0.00 O ATOM 0 H HIS A 23 19.092 3.090 -4.023 1.00 0.00 H new ATOM 0 HA HIS A 23 19.498 5.530 -5.575 1.00 0.00 H new ATOM 0 HB2 HIS A 23 20.886 5.044 -3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 23 21.479 3.593 -4.343 1.00 0.00 H new ATOM 0 HD2 HIS A 23 22.195 7.318 -4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 23 24.568 5.916 -7.337 1.00 0.00 H new ATOM 0 HE2 HIS A 23 24.136 7.925 -5.832 1.00 0.00 H new TER 375 HIS A 23