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 Set 1.1: A 18 HIS : no HD1:sc= -0.0418 X(o=-0.05,f=-0.027) USER MOD Set 1.2: A 24 HIS : no HD1:sc=-0.00814 X(o=-0.05,f=-0.027) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 10 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.0073) USER MOD Single : A 12 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.2) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc=-0.00423 (180deg=-0.13) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 21 HIS : no HD1:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 23 HIS : no HE2:sc= 0.0843 K(o=0.084,f=-0.87) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -10.604 2.752 1.885 1.00 0.00 C HETATM 2 O ACE A 1 -11.164 2.452 0.832 1.00 0.00 O HETATM 3 CH3 ACE A 1 -10.100 4.140 2.111 1.00 0.00 C HETATM 0 H1 ACE A 1 -10.593 4.568 2.984 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.023 4.113 2.279 1.00 0.00 H new HETATM 0 H3 ACE A 1 -10.316 4.752 1.236 1.00 0.00 H new ATOM 7 N PHE A 2 -10.408 1.865 2.890 1.00 0.00 N ATOM 8 CA PHE A 2 -10.807 0.483 2.817 1.00 0.00 C ATOM 9 C PHE A 2 -12.246 0.394 3.255 1.00 0.00 C ATOM 10 O PHE A 2 -12.556 0.467 4.444 1.00 0.00 O ATOM 11 CB PHE A 2 -9.904 -0.437 3.691 1.00 0.00 C ATOM 12 CG PHE A 2 -10.147 -1.934 3.586 1.00 0.00 C ATOM 13 CD1 PHE A 2 -10.957 -2.548 2.605 1.00 0.00 C ATOM 14 CD2 PHE A 2 -9.495 -2.760 4.519 1.00 0.00 C ATOM 15 CE1 PHE A 2 -11.109 -3.939 2.567 1.00 0.00 C ATOM 16 CE2 PHE A 2 -9.645 -4.152 4.484 1.00 0.00 C ATOM 17 CZ PHE A 2 -10.453 -4.741 3.507 1.00 0.00 C ATOM 0 H PHE A 2 -9.962 2.115 3.773 1.00 0.00 H new ATOM 0 HA PHE A 2 -10.695 0.131 1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -8.864 -0.242 3.428 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -10.029 -0.145 4.734 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -11.466 -1.936 1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -8.868 -2.313 5.276 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -11.733 -4.393 1.812 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -9.137 -4.769 5.210 1.00 0.00 H new ATOM 0 HZ PHE A 2 -10.571 -5.814 3.478 1.00 0.00 H new ATOM 27 N GLU A 3 -13.149 0.226 2.266 1.00 0.00 N ATOM 28 CA GLU A 3 -14.540 -0.033 2.502 1.00 0.00 C ATOM 29 C GLU A 3 -14.953 -0.853 1.317 1.00 0.00 C ATOM 30 O GLU A 3 -15.413 -0.310 0.313 1.00 0.00 O ATOM 31 CB GLU A 3 -15.398 1.250 2.617 1.00 0.00 C ATOM 32 CG GLU A 3 -16.874 0.978 2.962 1.00 0.00 C ATOM 33 CD GLU A 3 -17.620 2.302 3.115 1.00 0.00 C ATOM 34 OE1 GLU A 3 -17.710 3.052 2.106 1.00 0.00 O ATOM 35 OE2 GLU A 3 -18.112 2.581 4.241 1.00 0.00 O ATOM 0 H GLU A 3 -12.905 0.272 1.277 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.692 -0.535 3.458 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.968 1.897 3.382 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.349 1.795 1.674 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.336 0.378 2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.942 0.403 3.885 1.00 0.00 H new ATOM 42 N ASP A 4 -14.734 -2.190 1.432 1.00 0.00 N ATOM 43 CA ASP A 4 -14.997 -3.230 0.453 1.00 0.00 C ATOM 44 C ASP A 4 -13.792 -3.375 -0.429 1.00 0.00 C ATOM 45 O ASP A 4 -13.182 -4.438 -0.521 1.00 0.00 O ATOM 46 CB ASP A 4 -16.317 -3.086 -0.366 1.00 0.00 C ATOM 47 CG ASP A 4 -16.648 -4.367 -1.139 1.00 0.00 C ATOM 48 OD1 ASP A 4 -16.862 -5.418 -0.477 1.00 0.00 O ATOM 49 OD2 ASP A 4 -16.691 -4.307 -2.396 1.00 0.00 O ATOM 0 H ASP A 4 -14.337 -2.579 2.287 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.175 -4.145 1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.139 -2.845 0.308 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.223 -2.254 -1.064 1.00 0.00 H new ATOM 54 N LEU A 5 -13.436 -2.257 -1.080 1.00 0.00 N ATOM 55 CA LEU A 5 -12.315 -2.118 -1.972 1.00 0.00 C ATOM 56 C LEU A 5 -11.211 -1.556 -1.109 1.00 0.00 C ATOM 57 O LEU A 5 -11.435 -0.489 -0.539 1.00 0.00 O ATOM 58 CB LEU A 5 -12.640 -1.128 -3.126 1.00 0.00 C ATOM 59 CG LEU A 5 -11.683 -1.087 -4.352 1.00 0.00 C ATOM 60 CD1 LEU A 5 -10.315 -0.435 -4.076 1.00 0.00 C ATOM 61 CD2 LEU A 5 -11.531 -2.451 -5.054 1.00 0.00 C ATOM 0 H LEU A 5 -13.962 -1.389 -0.981 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.048 -3.066 -2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -13.640 -1.360 -3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.681 -0.125 -2.702 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.190 -0.421 -5.050 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.715 -0.450 -4.986 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.462 0.596 -3.755 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.800 -0.989 -3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.851 -2.351 -5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -11.130 -3.180 -4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.505 -2.788 -5.410 1.00 0.00 H new ATOM 73 N PRO A 6 -10.047 -2.182 -0.937 1.00 0.00 N ATOM 74 CA PRO A 6 -8.956 -1.634 -0.149 1.00 0.00 C ATOM 75 C PRO A 6 -8.223 -0.567 -0.927 1.00 0.00 C ATOM 76 O PRO A 6 -7.192 -0.860 -1.528 1.00 0.00 O ATOM 77 CB PRO A 6 -8.060 -2.850 0.140 1.00 0.00 C ATOM 78 CG PRO A 6 -8.300 -3.799 -1.038 1.00 0.00 C ATOM 79 CD PRO A 6 -9.766 -3.545 -1.391 1.00 0.00 C ATOM 0 HA PRO A 6 -9.290 -1.148 0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.011 -2.562 0.209 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.324 -3.320 1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.639 -3.578 -1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.126 -4.839 -0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.934 -3.644 -2.463 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.419 -4.265 -0.898 1.00 0.00 H new ATOM 87 N ASN A 7 -8.731 0.689 -0.905 1.00 0.00 N ATOM 88 CA ASN A 7 -8.104 1.821 -1.546 1.00 0.00 C ATOM 89 C ASN A 7 -7.019 2.351 -0.645 1.00 0.00 C ATOM 90 O ASN A 7 -6.056 2.961 -1.105 1.00 0.00 O ATOM 91 CB ASN A 7 -9.126 2.943 -1.871 1.00 0.00 C ATOM 92 CG ASN A 7 -8.530 3.976 -2.839 1.00 0.00 C ATOM 93 OD1 ASN A 7 -8.205 3.644 -3.986 1.00 0.00 O ATOM 94 ND2 ASN A 7 -8.382 5.247 -2.355 1.00 0.00 N ATOM 0 H ASN A 7 -9.602 0.925 -0.429 1.00 0.00 H new ATOM 0 HA ASN A 7 -7.680 1.490 -2.494 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.023 2.505 -2.309 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.431 3.438 -0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.987 5.976 -2.949 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.667 5.466 -1.400 1.00 0.00 H new ATOM 101 N PHE A 8 -7.150 2.075 0.672 1.00 0.00 N ATOM 102 CA PHE A 8 -6.159 2.383 1.674 1.00 0.00 C ATOM 103 C PHE A 8 -5.037 1.378 1.562 1.00 0.00 C ATOM 104 O PHE A 8 -3.881 1.718 1.788 1.00 0.00 O ATOM 105 CB PHE A 8 -6.744 2.356 3.114 1.00 0.00 C ATOM 106 CG PHE A 8 -5.734 2.843 4.127 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.326 4.189 4.134 1.00 0.00 C ATOM 108 CD2 PHE A 8 -5.140 1.946 5.033 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.339 4.629 5.024 1.00 0.00 C ATOM 110 CE2 PHE A 8 -4.152 2.385 5.924 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.752 3.726 5.919 1.00 0.00 C ATOM 0 H PHE A 8 -7.978 1.619 1.056 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.797 3.396 1.496 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.636 2.981 3.158 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.053 1.341 3.364 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.778 4.889 3.447 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.448 0.911 5.042 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.031 5.664 5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.699 1.689 6.614 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.990 4.065 6.606 1.00 0.00 H new ATOM 121 N GLY A 9 -5.360 0.118 1.179 1.00 0.00 N ATOM 122 CA GLY A 9 -4.387 -0.936 1.004 1.00 0.00 C ATOM 123 C GLY A 9 -3.568 -0.734 -0.240 1.00 0.00 C ATOM 124 O GLY A 9 -2.444 -1.223 -0.326 1.00 0.00 O ATOM 0 H GLY A 9 -6.318 -0.176 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.728 -0.971 1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.897 -1.898 0.952 1.00 0.00 H new ATOM 128 N HIS A 10 -4.119 0.015 -1.228 1.00 0.00 N ATOM 129 CA HIS A 10 -3.453 0.383 -2.457 1.00 0.00 C ATOM 130 C HIS A 10 -2.559 1.573 -2.218 1.00 0.00 C ATOM 131 O HIS A 10 -1.598 1.782 -2.955 1.00 0.00 O ATOM 132 CB HIS A 10 -4.456 0.765 -3.569 1.00 0.00 C ATOM 133 CG HIS A 10 -5.376 -0.361 -3.959 1.00 0.00 C ATOM 134 ND1 HIS A 10 -6.551 -0.180 -4.657 1.00 0.00 N ATOM 135 CD2 HIS A 10 -5.260 -1.706 -3.775 1.00 0.00 C ATOM 136 CE1 HIS A 10 -7.086 -1.412 -4.851 1.00 0.00 C ATOM 137 NE2 HIS A 10 -6.339 -2.368 -4.335 1.00 0.00 N ATOM 0 H HIS A 10 -5.070 0.380 -1.168 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.879 -0.486 -2.778 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.054 1.612 -3.233 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.903 1.094 -4.449 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.440 -2.188 -3.263 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.017 -1.589 -5.369 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.517 -3.372 -4.346 1.00 0.00 H new ATOM 145 N ILE A 11 -2.856 2.370 -1.164 1.00 0.00 N ATOM 146 CA ILE A 11 -2.100 3.540 -0.774 1.00 0.00 C ATOM 147 C ILE A 11 -0.851 3.109 -0.039 1.00 0.00 C ATOM 148 O ILE A 11 0.166 3.799 -0.092 1.00 0.00 O ATOM 149 CB ILE A 11 -2.971 4.542 0.003 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.170 5.841 -0.819 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.464 4.858 1.432 1.00 0.00 C ATOM 152 CD1 ILE A 11 -3.962 5.653 -2.118 1.00 0.00 C ATOM 0 H ILE A 11 -3.656 2.194 -0.556 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.777 4.084 -1.661 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.934 4.051 0.145 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.683 6.575 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.192 6.257 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.137 5.572 1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.436 3.940 2.019 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.462 5.284 1.377 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.054 6.611 -2.630 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.441 4.946 -2.763 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.955 5.269 -1.886 1.00 0.00 H new ATOM 164 N GLN A 12 -0.893 1.930 0.634 1.00 0.00 N ATOM 165 CA GLN A 12 0.220 1.386 1.378 1.00 0.00 C ATOM 166 C GLN A 12 1.234 0.736 0.473 1.00 0.00 C ATOM 167 O GLN A 12 2.331 0.416 0.922 1.00 0.00 O ATOM 168 CB GLN A 12 -0.217 0.340 2.431 1.00 0.00 C ATOM 169 CG GLN A 12 -1.035 0.926 3.599 1.00 0.00 C ATOM 170 CD GLN A 12 -0.236 2.001 4.351 1.00 0.00 C ATOM 171 OE1 GLN A 12 -0.615 3.178 4.348 1.00 0.00 O ATOM 172 NE2 GLN A 12 0.888 1.575 5.002 1.00 0.00 N ATOM 0 H GLN A 12 -1.724 1.339 0.661 1.00 0.00 H new ATOM 0 HA GLN A 12 0.664 2.241 1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.809 -0.431 1.938 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.671 -0.148 2.832 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.961 1.357 3.218 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.314 0.128 4.287 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.153 0.591 4.971 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.461 2.242 5.519 1.00 0.00 H new ATOM 181 N VAL A 13 0.915 0.560 -0.834 1.00 0.00 N ATOM 182 CA VAL A 13 1.825 0.030 -1.831 1.00 0.00 C ATOM 183 C VAL A 13 2.887 1.056 -2.139 1.00 0.00 C ATOM 184 O VAL A 13 4.036 0.719 -2.418 1.00 0.00 O ATOM 185 CB VAL A 13 1.106 -0.401 -3.108 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.094 -0.959 -4.157 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.056 -1.468 -2.736 1.00 0.00 C ATOM 0 H VAL A 13 -0.003 0.793 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 13 2.288 -0.866 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 13 0.623 0.467 -3.557 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.546 -1.255 -5.051 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.823 -0.191 -4.416 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.611 -1.825 -3.745 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.470 -1.790 -3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.553 -2.324 -2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.658 -1.045 -2.030 1.00 0.00 H new ATOM 197 N LYS A 14 2.514 2.346 -2.033 1.00 0.00 N ATOM 198 CA LYS A 14 3.367 3.485 -2.290 1.00 0.00 C ATOM 199 C LYS A 14 4.305 3.685 -1.123 1.00 0.00 C ATOM 200 O LYS A 14 5.401 4.213 -1.294 1.00 0.00 O ATOM 201 CB LYS A 14 2.591 4.815 -2.493 1.00 0.00 C ATOM 202 CG LYS A 14 1.819 4.953 -3.823 1.00 0.00 C ATOM 203 CD LYS A 14 0.570 4.065 -3.964 1.00 0.00 C ATOM 204 CE LYS A 14 -0.325 4.414 -5.162 1.00 0.00 C ATOM 205 NZ LYS A 14 -0.954 5.746 -4.997 1.00 0.00 N ATOM 0 H LYS A 14 1.571 2.616 -1.754 1.00 0.00 H new ATOM 0 HA LYS A 14 3.896 3.258 -3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.883 4.928 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.299 5.640 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.518 5.994 -3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.500 4.724 -4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.886 3.026 -4.053 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.020 4.141 -3.051 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.267 4.400 -6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.100 3.655 -5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.701 5.868 -5.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.368 5.819 -4.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.235 6.487 -5.119 1.00 0.00 H new ATOM 219 N VAL A 15 3.888 3.245 0.091 1.00 0.00 N ATOM 220 CA VAL A 15 4.658 3.331 1.314 1.00 0.00 C ATOM 221 C VAL A 15 5.728 2.262 1.294 1.00 0.00 C ATOM 222 O VAL A 15 6.831 2.475 1.796 1.00 0.00 O ATOM 223 CB VAL A 15 3.776 3.179 2.553 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.606 3.283 3.852 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.686 4.272 2.518 1.00 0.00 C ATOM 0 H VAL A 15 2.975 2.810 0.228 1.00 0.00 H new ATOM 0 HA VAL A 15 5.116 4.319 1.368 1.00 0.00 H new ATOM 0 HB VAL A 15 3.315 2.191 2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.948 3.171 4.714 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.360 2.496 3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.096 4.256 3.894 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.047 4.177 3.396 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.157 5.255 2.516 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.083 4.156 1.617 1.00 0.00 H new ATOM 235 N PHE A 16 5.434 1.092 0.674 1.00 0.00 N ATOM 236 CA PHE A 16 6.357 -0.019 0.568 1.00 0.00 C ATOM 237 C PHE A 16 7.429 0.288 -0.445 1.00 0.00 C ATOM 238 O PHE A 16 8.576 -0.120 -0.274 1.00 0.00 O ATOM 239 CB PHE A 16 5.680 -1.347 0.128 1.00 0.00 C ATOM 240 CG PHE A 16 4.571 -1.804 1.051 1.00 0.00 C ATOM 241 CD1 PHE A 16 4.574 -1.562 2.441 1.00 0.00 C ATOM 242 CD2 PHE A 16 3.492 -2.520 0.499 1.00 0.00 C ATOM 243 CE1 PHE A 16 3.507 -1.991 3.243 1.00 0.00 C ATOM 244 CE2 PHE A 16 2.427 -2.949 1.298 1.00 0.00 C ATOM 245 CZ PHE A 16 2.433 -2.680 2.671 1.00 0.00 C ATOM 0 H PHE A 16 4.532 0.911 0.234 1.00 0.00 H new ATOM 0 HA PHE A 16 6.767 -0.151 1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.275 -1.222 -0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.438 -2.129 0.071 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.406 -1.041 2.891 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.486 -2.742 -0.558 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.515 -1.789 4.304 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.601 -3.487 0.856 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.609 -3.004 3.289 1.00 0.00 H new ATOM 255 N ASN A 17 7.074 1.038 -1.517 1.00 0.00 N ATOM 256 CA ASN A 17 7.973 1.429 -2.582 1.00 0.00 C ATOM 257 C ASN A 17 8.876 2.542 -2.119 1.00 0.00 C ATOM 258 O ASN A 17 9.999 2.676 -2.604 1.00 0.00 O ATOM 259 CB ASN A 17 7.221 1.946 -3.836 1.00 0.00 C ATOM 260 CG ASN A 17 6.400 0.821 -4.486 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.638 -0.370 -4.258 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.406 1.235 -5.332 1.00 0.00 N ATOM 0 H ASN A 17 6.125 1.387 -1.649 1.00 0.00 H new ATOM 0 HA ASN A 17 8.538 0.534 -2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.562 2.768 -3.556 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.937 2.342 -4.556 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.822 0.547 -5.808 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.250 2.231 -5.487 1.00 0.00 H new ATOM 269 N HIS A 18 8.402 3.359 -1.145 1.00 0.00 N ATOM 270 CA HIS A 18 9.151 4.447 -0.566 1.00 0.00 C ATOM 271 C HIS A 18 10.223 3.903 0.337 1.00 0.00 C ATOM 272 O HIS A 18 11.356 4.371 0.302 1.00 0.00 O ATOM 273 CB HIS A 18 8.268 5.417 0.254 1.00 0.00 C ATOM 274 CG HIS A 18 9.041 6.589 0.798 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.349 7.726 0.083 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.674 6.723 1.995 1.00 0.00 C ATOM 277 CE1 HIS A 18 10.139 8.487 0.881 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.366 7.918 2.051 1.00 0.00 N ATOM 0 H HIS A 18 7.468 3.258 -0.749 1.00 0.00 H new ATOM 0 HA HIS A 18 9.581 5.005 -1.398 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.457 5.783 -0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.810 4.874 1.081 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.640 5.995 2.792 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.537 9.449 0.592 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.926 8.279 2.823 1.00 0.00 H new ATOM 286 N GLY A 19 9.887 2.880 1.157 1.00 0.00 N ATOM 287 CA GLY A 19 10.796 2.294 2.115 1.00 0.00 C ATOM 288 C GLY A 19 11.782 1.359 1.469 1.00 0.00 C ATOM 289 O GLY A 19 12.749 0.942 2.106 1.00 0.00 O ATOM 0 H GLY A 19 8.963 2.448 1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.336 3.087 2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.226 1.752 2.869 1.00 0.00 H new ATOM 293 N GLU A 20 11.556 1.013 0.181 1.00 0.00 N ATOM 294 CA GLU A 20 12.395 0.123 -0.578 1.00 0.00 C ATOM 295 C GLU A 20 13.481 0.928 -1.240 1.00 0.00 C ATOM 296 O GLU A 20 14.658 0.765 -0.923 1.00 0.00 O ATOM 297 CB GLU A 20 11.580 -0.640 -1.653 1.00 0.00 C ATOM 298 CG GLU A 20 12.400 -1.633 -2.496 1.00 0.00 C ATOM 299 CD GLU A 20 11.472 -2.348 -3.478 1.00 0.00 C ATOM 300 OE1 GLU A 20 10.877 -1.651 -4.344 1.00 0.00 O ATOM 301 OE2 GLU A 20 11.346 -3.597 -3.376 1.00 0.00 O ATOM 0 H GLU A 20 10.760 1.366 -0.351 1.00 0.00 H new ATOM 0 HA GLU A 20 12.827 -0.614 0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.773 -1.182 -1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.116 0.086 -2.321 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.185 -1.106 -3.038 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.892 -2.359 -1.848 1.00 0.00 H new ATOM 308 N HIS A 21 13.098 1.800 -2.202 1.00 0.00 N ATOM 309 CA HIS A 21 14.009 2.421 -3.124 1.00 0.00 C ATOM 310 C HIS A 21 14.477 3.750 -2.606 1.00 0.00 C ATOM 311 O HIS A 21 15.672 3.964 -2.408 1.00 0.00 O ATOM 312 CB HIS A 21 13.366 2.586 -4.525 1.00 0.00 C ATOM 313 CG HIS A 21 14.347 2.889 -5.630 1.00 0.00 C ATOM 314 ND1 HIS A 21 14.999 4.091 -5.806 1.00 0.00 N ATOM 315 CD2 HIS A 21 14.794 2.081 -6.630 1.00 0.00 C ATOM 316 CE1 HIS A 21 15.797 3.950 -6.894 1.00 0.00 C ATOM 317 NE2 HIS A 21 15.706 2.748 -7.427 1.00 0.00 N ATOM 0 H HIS A 21 12.127 2.080 -2.341 1.00 0.00 H new ATOM 0 HA HIS A 21 14.874 1.764 -3.221 1.00 0.00 H new ATOM 0 HB2 HIS A 21 12.828 1.671 -4.774 1.00 0.00 H new ATOM 0 HB3 HIS A 21 12.629 3.388 -4.481 1.00 0.00 H new ATOM 0 HD2 HIS A 21 14.479 1.059 -6.780 1.00 0.00 H new ATOM 0 HE1 HIS A 21 16.434 4.733 -7.279 1.00 0.00 H new ATOM 0 HE2 HIS A 21 16.199 2.390 -8.245 1.00 0.00 H new ATOM 325 N ILE A 22 13.517 4.676 -2.403 1.00 0.00 N ATOM 326 CA ILE A 22 13.773 6.080 -2.142 1.00 0.00 C ATOM 327 C ILE A 22 13.620 6.361 -0.668 1.00 0.00 C ATOM 328 O ILE A 22 13.035 7.362 -0.256 1.00 0.00 O ATOM 329 CB ILE A 22 12.926 7.045 -2.981 1.00 0.00 C ATOM 330 CG1 ILE A 22 11.392 6.840 -2.854 1.00 0.00 C ATOM 331 CG2 ILE A 22 13.394 6.924 -4.448 1.00 0.00 C ATOM 332 CD1 ILE A 22 10.583 8.038 -3.363 1.00 0.00 C ATOM 0 H ILE A 22 12.523 4.447 -2.419 1.00 0.00 H new ATOM 0 HA ILE A 22 14.801 6.269 -2.452 1.00 0.00 H new ATOM 0 HB ILE A 22 13.085 8.052 -2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 22 11.103 5.950 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 22 11.141 6.657 -1.809 1.00 0.00 H new ATOM 0 HG21 ILE A 22 12.810 7.599 -5.073 1.00 0.00 H new ATOM 0 HG22 ILE A 22 14.449 7.188 -4.516 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.253 5.899 -4.791 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.519 7.834 -3.248 1.00 0.00 H new ATOM 0 HD12 ILE A 22 10.847 8.926 -2.788 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.808 8.208 -4.416 1.00 0.00 H new ATOM 344 N HIS A 23 14.190 5.471 0.178 1.00 0.00 N ATOM 345 CA HIS A 23 14.158 5.598 1.613 1.00 0.00 C ATOM 346 C HIS A 23 15.154 6.641 2.035 1.00 0.00 C ATOM 347 O HIS A 23 16.303 6.634 1.595 1.00 0.00 O ATOM 348 CB HIS A 23 14.446 4.272 2.360 1.00 0.00 C ATOM 349 CG HIS A 23 15.778 3.640 2.033 1.00 0.00 C ATOM 350 ND1 HIS A 23 16.034 2.941 0.872 1.00 0.00 N ATOM 351 CD2 HIS A 23 16.950 3.641 2.727 1.00 0.00 C ATOM 352 CE1 HIS A 23 17.333 2.555 0.923 1.00 0.00 C ATOM 353 NE2 HIS A 23 17.930 2.958 2.029 1.00 0.00 N ATOM 0 H HIS A 23 14.687 4.640 -0.144 1.00 0.00 H new ATOM 0 HA HIS A 23 13.143 5.889 1.884 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.401 4.458 3.433 1.00 0.00 H new ATOM 0 HB3 HIS A 23 13.654 3.560 2.127 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.373 2.751 0.119 1.00 0.00 H new ATOM 0 HD2 HIS A 23 17.094 4.110 3.689 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.823 1.984 0.148 1.00 0.00 H new ATOM 361 N HIS A 24 14.697 7.586 2.884 1.00 0.00 N ATOM 362 CA HIS A 24 15.481 8.716 3.310 1.00 0.00 C ATOM 363 C HIS A 24 15.906 8.445 4.763 1.00 0.00 C ATOM 364 O HIS A 24 15.056 8.291 5.648 1.00 0.00 O ATOM 365 CB HIS A 24 14.673 10.030 3.256 1.00 0.00 C ATOM 366 CG HIS A 24 14.114 10.298 1.885 1.00 0.00 C ATOM 367 ND1 HIS A 24 14.870 10.364 0.733 1.00 0.00 N ATOM 368 CD2 HIS A 24 12.826 10.489 1.490 1.00 0.00 C ATOM 369 CE1 HIS A 24 14.007 10.588 -0.290 1.00 0.00 C ATOM 370 NE2 HIS A 24 12.757 10.671 0.121 1.00 0.00 N ATOM 0 H HIS A 24 13.760 7.566 3.285 1.00 0.00 H new ATOM 0 HA HIS A 24 16.337 8.835 2.646 1.00 0.00 H new ATOM 0 HB2 HIS A 24 13.856 9.982 3.976 1.00 0.00 H new ATOM 0 HB3 HIS A 24 15.313 10.860 3.554 1.00 0.00 H new ATOM 0 HD2 HIS A 24 11.975 10.497 2.154 1.00 0.00 H new ATOM 0 HE1 HIS A 24 14.309 10.687 -1.322 1.00 0.00 H new ATOM 0 HE2 HIS A 24 11.924 10.833 -0.445 1.00 0.00 H new HETATM 378 N NH2 A 25 17.252 8.384 4.998 1.00 0.00 N TER 381 NH2 A 25