USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=1 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 21 HIS : no HD1:sc= -1.72 K(o=-2.5,f=-1.5) USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.741 K(o=-2.5,f=-1.5) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HE2:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -21.740 -3.536 -1.392 1.00 0.00 C HETATM 2 O ACE A 1 -21.220 -4.241 -2.256 1.00 0.00 O HETATM 3 CH3 ACE A 1 -22.405 -4.150 -0.205 1.00 0.00 C HETATM 0 H1 ACE A 1 -21.913 -3.808 0.705 1.00 0.00 H new HETATM 0 H2 ACE A 1 -23.454 -3.856 -0.183 1.00 0.00 H new HETATM 0 H3 ACE A 1 -22.334 -5.236 -0.269 1.00 0.00 H new ATOM 7 N PHE A 2 -21.747 -2.184 -1.448 1.00 0.00 N ATOM 8 CA PHE A 2 -21.090 -1.420 -2.478 1.00 0.00 C ATOM 9 C PHE A 2 -19.793 -0.941 -1.885 1.00 0.00 C ATOM 10 O PHE A 2 -19.749 -0.549 -0.719 1.00 0.00 O ATOM 11 CB PHE A 2 -21.949 -0.209 -2.940 1.00 0.00 C ATOM 12 CG PHE A 2 -21.343 0.500 -4.127 1.00 0.00 C ATOM 13 CD1 PHE A 2 -21.340 -0.110 -5.395 1.00 0.00 C ATOM 14 CD2 PHE A 2 -20.750 1.767 -3.981 1.00 0.00 C ATOM 15 CE1 PHE A 2 -20.755 0.532 -6.493 1.00 0.00 C ATOM 16 CE2 PHE A 2 -20.164 2.410 -5.078 1.00 0.00 C ATOM 17 CZ PHE A 2 -20.167 1.793 -6.334 1.00 0.00 C ATOM 0 H PHE A 2 -22.224 -1.605 -0.757 1.00 0.00 H new ATOM 0 HA PHE A 2 -20.931 -2.037 -3.362 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -22.951 -0.553 -3.197 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -22.056 0.495 -2.114 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -21.793 -1.082 -5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -20.747 2.248 -3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -20.757 0.055 -7.462 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -19.710 3.382 -4.955 1.00 0.00 H new ATOM 0 HZ PHE A 2 -19.716 2.289 -7.181 1.00 0.00 H new ATOM 27 N GLU A 3 -18.715 -0.975 -2.709 1.00 0.00 N ATOM 28 CA GLU A 3 -17.379 -0.515 -2.385 1.00 0.00 C ATOM 29 C GLU A 3 -16.756 -1.397 -1.335 1.00 0.00 C ATOM 30 O GLU A 3 -16.870 -1.147 -0.136 1.00 0.00 O ATOM 31 CB GLU A 3 -17.298 1.000 -2.048 1.00 0.00 C ATOM 32 CG GLU A 3 -15.886 1.626 -2.082 1.00 0.00 C ATOM 33 CD GLU A 3 -15.106 1.361 -0.793 1.00 0.00 C ATOM 34 OE1 GLU A 3 -15.590 1.787 0.289 1.00 0.00 O ATOM 35 OE2 GLU A 3 -14.013 0.742 -0.874 1.00 0.00 O ATOM 0 H GLU A 3 -18.778 -1.345 -3.657 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.781 -0.609 -3.291 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.931 1.543 -2.750 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.718 1.154 -1.054 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.332 1.223 -2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.971 2.701 -2.239 1.00 0.00 H new ATOM 42 N ASP A 4 -16.084 -2.475 -1.799 1.00 0.00 N ATOM 43 CA ASP A 4 -15.374 -3.409 -0.958 1.00 0.00 C ATOM 44 C ASP A 4 -13.975 -3.466 -1.508 1.00 0.00 C ATOM 45 O ASP A 4 -13.378 -4.535 -1.629 1.00 0.00 O ATOM 46 CB ASP A 4 -15.996 -4.829 -0.987 1.00 0.00 C ATOM 47 CG ASP A 4 -17.426 -4.776 -0.446 1.00 0.00 C ATOM 48 OD1 ASP A 4 -17.593 -4.431 0.753 1.00 0.00 O ATOM 49 OD2 ASP A 4 -18.367 -5.081 -1.226 1.00 0.00 O ATOM 0 H ASP A 4 -16.032 -2.706 -2.791 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.414 -3.080 0.080 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.996 -5.216 -2.006 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.395 -5.512 -0.387 1.00 0.00 H new ATOM 54 N LEU A 5 -13.427 -2.279 -1.856 1.00 0.00 N ATOM 55 CA LEU A 5 -12.132 -2.120 -2.463 1.00 0.00 C ATOM 56 C LEU A 5 -11.150 -1.843 -1.350 1.00 0.00 C ATOM 57 O LEU A 5 -11.471 -1.024 -0.488 1.00 0.00 O ATOM 58 CB LEU A 5 -12.130 -0.903 -3.423 1.00 0.00 C ATOM 59 CG LEU A 5 -10.827 -0.651 -4.220 1.00 0.00 C ATOM 60 CD1 LEU A 5 -10.505 -1.785 -5.213 1.00 0.00 C ATOM 61 CD2 LEU A 5 -10.891 0.712 -4.939 1.00 0.00 C ATOM 0 H LEU A 5 -13.908 -1.392 -1.708 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.873 -3.016 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.946 -1.029 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.351 -0.009 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.010 -0.633 -3.498 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.581 -1.553 -5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.386 -2.722 -4.669 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.320 -1.883 -5.930 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.967 0.874 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -11.735 0.721 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.015 1.506 -4.203 1.00 0.00 H new ATOM 73 N PRO A 6 -9.962 -2.448 -1.302 1.00 0.00 N ATOM 74 CA PRO A 6 -8.853 -1.980 -0.482 1.00 0.00 C ATOM 75 C PRO A 6 -8.307 -0.685 -1.046 1.00 0.00 C ATOM 76 O PRO A 6 -7.385 -0.713 -1.858 1.00 0.00 O ATOM 77 CB PRO A 6 -7.816 -3.121 -0.544 1.00 0.00 C ATOM 78 CG PRO A 6 -8.643 -4.360 -0.898 1.00 0.00 C ATOM 79 CD PRO A 6 -9.714 -3.790 -1.826 1.00 0.00 C ATOM 0 HA PRO A 6 -9.139 -1.763 0.547 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.052 -2.924 -1.296 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.302 -3.244 0.409 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.041 -5.122 -1.393 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.078 -4.824 -0.013 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.369 -3.757 -2.860 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.619 -4.397 -1.811 1.00 0.00 H new ATOM 87 N ASN A 7 -8.887 0.466 -0.630 1.00 0.00 N ATOM 88 CA ASN A 7 -8.600 1.769 -1.179 1.00 0.00 C ATOM 89 C ASN A 7 -7.312 2.270 -0.600 1.00 0.00 C ATOM 90 O ASN A 7 -6.450 2.789 -1.305 1.00 0.00 O ATOM 91 CB ASN A 7 -9.755 2.765 -0.883 1.00 0.00 C ATOM 92 CG ASN A 7 -9.571 4.103 -1.617 1.00 0.00 C ATOM 93 OD1 ASN A 7 -9.359 5.143 -0.982 1.00 0.00 O ATOM 94 ND2 ASN A 7 -9.653 4.056 -2.981 1.00 0.00 N ATOM 0 H ASN A 7 -9.582 0.491 0.116 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.506 1.687 -2.262 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.703 2.317 -1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.810 2.946 0.190 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.537 4.909 -3.529 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.830 3.168 -3.451 1.00 0.00 H new ATOM 101 N PHE A 8 -7.175 2.073 0.721 1.00 0.00 N ATOM 102 CA PHE A 8 -6.022 2.441 1.509 1.00 0.00 C ATOM 103 C PHE A 8 -5.025 1.310 1.504 1.00 0.00 C ATOM 104 O PHE A 8 -3.934 1.437 2.057 1.00 0.00 O ATOM 105 CB PHE A 8 -6.397 2.776 2.971 1.00 0.00 C ATOM 106 CG PHE A 8 -7.351 3.940 2.971 1.00 0.00 C ATOM 107 CD1 PHE A 8 -6.894 5.231 2.646 1.00 0.00 C ATOM 108 CD2 PHE A 8 -8.717 3.754 3.249 1.00 0.00 C ATOM 109 CE1 PHE A 8 -7.785 6.310 2.593 1.00 0.00 C ATOM 110 CE2 PHE A 8 -9.609 4.832 3.197 1.00 0.00 C ATOM 111 CZ PHE A 8 -9.143 6.110 2.868 1.00 0.00 C ATOM 0 H PHE A 8 -7.906 1.632 1.279 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.591 3.335 1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.856 1.912 3.451 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.502 3.021 3.544 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.847 5.391 2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.081 2.770 3.505 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.425 7.296 2.340 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.656 4.677 3.411 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.831 6.942 2.826 1.00 0.00 H new ATOM 121 N GLY A 9 -5.373 0.189 0.825 1.00 0.00 N ATOM 122 CA GLY A 9 -4.489 -0.919 0.571 1.00 0.00 C ATOM 123 C GLY A 9 -3.714 -0.680 -0.695 1.00 0.00 C ATOM 124 O GLY A 9 -2.830 -1.463 -1.031 1.00 0.00 O ATOM 0 H GLY A 9 -6.307 0.051 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.803 -1.047 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.064 -1.841 0.486 1.00 0.00 H new ATOM 128 N HIS A 10 -4.023 0.426 -1.420 1.00 0.00 N ATOM 129 CA HIS A 10 -3.271 0.886 -2.565 1.00 0.00 C ATOM 130 C HIS A 10 -2.212 1.838 -2.079 1.00 0.00 C ATOM 131 O HIS A 10 -1.114 1.878 -2.627 1.00 0.00 O ATOM 132 CB HIS A 10 -4.136 1.645 -3.598 1.00 0.00 C ATOM 133 CG HIS A 10 -5.277 0.832 -4.140 1.00 0.00 C ATOM 134 ND1 HIS A 10 -5.166 -0.462 -4.605 1.00 0.00 N ATOM 135 CD2 HIS A 10 -6.577 1.184 -4.331 1.00 0.00 C ATOM 136 CE1 HIS A 10 -6.397 -0.825 -5.043 1.00 0.00 C ATOM 137 NE2 HIS A 10 -7.285 0.140 -4.900 1.00 0.00 N ATOM 0 H HIS A 10 -4.823 1.020 -1.202 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.859 0.004 -3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.533 2.548 -3.134 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.503 1.964 -4.426 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -4.322 -1.035 -4.617 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.998 2.145 -4.074 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.625 -1.794 -5.461 1.00 0.00 H new ATOM 145 N ILE A 11 -2.536 2.614 -1.012 1.00 0.00 N ATOM 146 CA ILE A 11 -1.673 3.593 -0.376 1.00 0.00 C ATOM 147 C ILE A 11 -0.600 2.855 0.397 1.00 0.00 C ATOM 148 O ILE A 11 0.509 3.358 0.568 1.00 0.00 O ATOM 149 CB ILE A 11 -2.475 4.574 0.496 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.096 5.715 -0.357 1.00 0.00 C ATOM 151 CG2 ILE A 11 -1.621 5.213 1.620 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.209 5.315 -1.329 1.00 0.00 C ATOM 0 H ILE A 11 -3.452 2.557 -0.566 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.191 4.213 -1.132 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.264 3.977 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.491 6.471 0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.297 6.186 -0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.239 5.896 2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.232 4.430 2.271 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.790 5.763 1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.559 6.198 -1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.824 4.586 -2.043 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.037 4.876 -0.773 1.00 0.00 H new ATOM 164 N GLN A 12 -0.898 1.605 0.826 1.00 0.00 N ATOM 165 CA GLN A 12 0.013 0.699 1.487 1.00 0.00 C ATOM 166 C GLN A 12 1.208 0.378 0.617 1.00 0.00 C ATOM 167 O GLN A 12 2.333 0.297 1.107 1.00 0.00 O ATOM 168 CB GLN A 12 -0.718 -0.624 1.825 1.00 0.00 C ATOM 169 CG GLN A 12 0.108 -1.636 2.640 1.00 0.00 C ATOM 170 CD GLN A 12 -0.736 -2.879 2.942 1.00 0.00 C ATOM 171 OE1 GLN A 12 -1.061 -3.152 4.103 1.00 0.00 O ATOM 172 NE2 GLN A 12 -1.091 -3.643 1.864 1.00 0.00 N ATOM 0 H GLN A 12 -1.827 1.203 0.705 1.00 0.00 H new ATOM 0 HA GLN A 12 0.362 1.189 2.396 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.626 -0.388 2.381 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.028 -1.098 0.894 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.002 -1.919 2.084 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.443 -1.179 3.571 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.795 -3.371 0.927 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.651 -4.485 1.998 1.00 0.00 H new ATOM 181 N VAL A 13 0.974 0.216 -0.710 1.00 0.00 N ATOM 182 CA VAL A 13 1.961 -0.179 -1.693 1.00 0.00 C ATOM 183 C VAL A 13 2.876 0.974 -2.029 1.00 0.00 C ATOM 184 O VAL A 13 4.036 0.778 -2.384 1.00 0.00 O ATOM 185 CB VAL A 13 1.310 -0.731 -2.961 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.369 -1.297 -3.931 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.301 -1.828 -2.563 1.00 0.00 C ATOM 0 H VAL A 13 0.052 0.368 -1.119 1.00 0.00 H new ATOM 0 HA VAL A 13 2.555 -0.979 -1.251 1.00 0.00 H new ATOM 0 HB VAL A 13 0.794 0.077 -3.479 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.876 -1.682 -4.823 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.064 -0.506 -4.213 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.916 -2.103 -3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.171 -2.231 -3.459 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.822 -2.628 -2.037 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.462 -1.402 -1.911 1.00 0.00 H new ATOM 197 N LYS A 14 2.372 2.216 -1.888 1.00 0.00 N ATOM 198 CA LYS A 14 3.104 3.433 -2.180 1.00 0.00 C ATOM 199 C LYS A 14 4.171 3.671 -1.145 1.00 0.00 C ATOM 200 O LYS A 14 5.277 4.094 -1.474 1.00 0.00 O ATOM 201 CB LYS A 14 2.197 4.685 -2.211 1.00 0.00 C ATOM 202 CG LYS A 14 1.080 4.598 -3.260 1.00 0.00 C ATOM 203 CD LYS A 14 0.140 5.812 -3.239 1.00 0.00 C ATOM 204 CE LYS A 14 -1.084 5.624 -4.146 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.991 6.792 -4.063 1.00 0.00 N ATOM 0 H LYS A 14 1.422 2.389 -1.560 1.00 0.00 H new ATOM 0 HA LYS A 14 3.539 3.287 -3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.751 4.827 -1.226 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.809 5.564 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.526 4.508 -4.251 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.498 3.692 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.193 5.991 -2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.690 6.699 -3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.759 5.484 -5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.621 4.721 -3.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.810 6.640 -4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.318 6.909 -3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.483 7.648 -4.363 1.00 0.00 H new ATOM 219 N VAL A 15 3.852 3.372 0.136 1.00 0.00 N ATOM 220 CA VAL A 15 4.729 3.523 1.276 1.00 0.00 C ATOM 221 C VAL A 15 5.721 2.380 1.288 1.00 0.00 C ATOM 222 O VAL A 15 6.854 2.535 1.745 1.00 0.00 O ATOM 223 CB VAL A 15 3.921 3.577 2.571 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.828 3.607 3.821 1.00 0.00 C ATOM 225 CG2 VAL A 15 3.018 4.830 2.526 1.00 0.00 C ATOM 0 H VAL A 15 2.935 3.006 0.393 1.00 0.00 H new ATOM 0 HA VAL A 15 5.276 4.463 1.199 1.00 0.00 H new ATOM 0 HB VAL A 15 3.316 2.673 2.648 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.210 3.645 4.718 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.446 2.709 3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.469 4.488 3.784 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.431 4.889 3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.638 5.722 2.434 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.347 4.765 1.669 1.00 0.00 H new ATOM 235 N PHE A 16 5.322 1.206 0.741 1.00 0.00 N ATOM 236 CA PHE A 16 6.134 0.014 0.654 1.00 0.00 C ATOM 237 C PHE A 16 7.268 0.210 -0.326 1.00 0.00 C ATOM 238 O PHE A 16 8.387 -0.236 -0.081 1.00 0.00 O ATOM 239 CB PHE A 16 5.277 -1.204 0.215 1.00 0.00 C ATOM 240 CG PHE A 16 5.997 -2.515 0.389 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.260 -3.004 1.677 1.00 0.00 C ATOM 242 CD2 PHE A 16 6.405 -3.273 -0.724 1.00 0.00 C ATOM 243 CE1 PHE A 16 6.908 -4.228 1.858 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.059 -4.498 -0.547 1.00 0.00 C ATOM 245 CZ PHE A 16 7.307 -4.979 0.745 1.00 0.00 C ATOM 0 H PHE A 16 4.392 1.081 0.341 1.00 0.00 H new ATOM 0 HA PHE A 16 6.547 -0.179 1.644 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.354 -1.221 0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.994 -1.086 -0.831 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.958 -2.427 2.539 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.212 -2.907 -1.722 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.101 -4.595 2.855 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.372 -5.072 -1.406 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.805 -5.927 0.883 1.00 0.00 H new ATOM 255 N ASN A 17 6.988 0.899 -1.458 1.00 0.00 N ATOM 256 CA ASN A 17 7.931 1.132 -2.529 1.00 0.00 C ATOM 257 C ASN A 17 8.792 2.330 -2.216 1.00 0.00 C ATOM 258 O ASN A 17 9.870 2.481 -2.786 1.00 0.00 O ATOM 259 CB ASN A 17 7.226 1.415 -3.881 1.00 0.00 C ATOM 260 CG ASN A 17 6.458 0.177 -4.369 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.650 -0.944 -3.885 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.561 0.405 -5.376 1.00 0.00 N ATOM 0 H ASN A 17 6.072 1.310 -1.636 1.00 0.00 H new ATOM 0 HA ASN A 17 8.528 0.224 -2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.539 2.253 -3.769 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.965 1.707 -4.627 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.017 -0.368 -5.759 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.436 1.348 -5.744 1.00 0.00 H new ATOM 269 N HIS A 18 8.334 3.208 -1.292 1.00 0.00 N ATOM 270 CA HIS A 18 9.050 4.393 -0.882 1.00 0.00 C ATOM 271 C HIS A 18 10.196 4.013 0.021 1.00 0.00 C ATOM 272 O HIS A 18 11.325 4.458 -0.183 1.00 0.00 O ATOM 273 CB HIS A 18 8.137 5.394 -0.138 1.00 0.00 C ATOM 274 CG HIS A 18 8.837 6.675 0.219 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.043 7.730 -0.645 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.468 7.014 1.373 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.775 8.651 0.033 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.057 8.259 1.262 1.00 0.00 N ATOM 0 H HIS A 18 7.440 3.091 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 18 9.421 4.876 -1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.272 5.621 -0.761 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.760 4.927 0.772 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.504 6.395 2.257 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.090 9.596 -0.385 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.590 8.763 1.971 1.00 0.00 H new ATOM 286 N GLY A 19 9.918 3.167 1.040 1.00 0.00 N ATOM 287 CA GLY A 19 10.887 2.771 2.032 1.00 0.00 C ATOM 288 C GLY A 19 11.768 1.667 1.527 1.00 0.00 C ATOM 289 O GLY A 19 12.935 1.587 1.908 1.00 0.00 O ATOM 0 H GLY A 19 8.999 2.748 1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.499 3.630 2.308 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.372 2.443 2.935 1.00 0.00 H new ATOM 293 N GLU A 20 11.206 0.788 0.658 1.00 0.00 N ATOM 294 CA GLU A 20 11.866 -0.341 0.032 1.00 0.00 C ATOM 295 C GLU A 20 12.233 -1.399 1.043 1.00 0.00 C ATOM 296 O GLU A 20 13.261 -2.064 0.926 1.00 0.00 O ATOM 297 CB GLU A 20 13.086 0.023 -0.855 1.00 0.00 C ATOM 298 CG GLU A 20 12.740 1.050 -1.951 1.00 0.00 C ATOM 299 CD GLU A 20 13.946 1.369 -2.838 1.00 0.00 C ATOM 300 OE1 GLU A 20 15.047 0.805 -2.601 1.00 0.00 O ATOM 301 OE2 GLU A 20 13.771 2.192 -3.777 1.00 0.00 O ATOM 0 H GLU A 20 10.230 0.869 0.374 1.00 0.00 H new ATOM 0 HA GLU A 20 11.122 -0.745 -0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 20 13.881 0.423 -0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 20 13.474 -0.883 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.929 0.663 -2.567 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.378 1.968 -1.487 1.00 0.00 H new ATOM 308 N HIS A 21 11.365 -1.575 2.065 1.00 0.00 N ATOM 309 CA HIS A 21 11.536 -2.514 3.137 1.00 0.00 C ATOM 310 C HIS A 21 10.886 -3.820 2.762 1.00 0.00 C ATOM 311 O HIS A 21 10.199 -3.919 1.747 1.00 0.00 O ATOM 312 CB HIS A 21 10.971 -1.988 4.473 1.00 0.00 C ATOM 313 CG HIS A 21 9.729 -1.165 4.305 1.00 0.00 C ATOM 314 ND1 HIS A 21 8.488 -1.636 3.941 1.00 0.00 N ATOM 315 CD2 HIS A 21 9.598 0.183 4.409 1.00 0.00 C ATOM 316 CE1 HIS A 21 7.672 -0.555 3.857 1.00 0.00 C ATOM 317 NE2 HIS A 21 8.302 0.571 4.127 1.00 0.00 N ATOM 0 H HIS A 21 10.503 -1.035 2.146 1.00 0.00 H new ATOM 0 HA HIS A 21 12.605 -2.663 3.289 1.00 0.00 H new ATOM 0 HB2 HIS A 21 10.754 -2.833 5.126 1.00 0.00 H new ATOM 0 HB3 HIS A 21 11.732 -1.388 4.971 1.00 0.00 H new ATOM 0 HD2 HIS A 21 10.397 0.859 4.676 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.625 -0.611 3.598 1.00 0.00 H new ATOM 0 HE2 HIS A 21 7.919 1.516 4.128 1.00 0.00 H new ATOM 325 N ILE A 22 11.128 -4.864 3.590 1.00 0.00 N ATOM 326 CA ILE A 22 10.668 -6.216 3.368 1.00 0.00 C ATOM 327 C ILE A 22 9.346 -6.350 4.058 1.00 0.00 C ATOM 328 O ILE A 22 8.344 -6.747 3.467 1.00 0.00 O ATOM 329 CB ILE A 22 11.660 -7.266 3.870 1.00 0.00 C ATOM 330 CG1 ILE A 22 13.050 -7.028 3.222 1.00 0.00 C ATOM 331 CG2 ILE A 22 11.112 -8.682 3.571 1.00 0.00 C ATOM 332 CD1 ILE A 22 14.139 -7.999 3.695 1.00 0.00 C ATOM 0 H ILE A 22 11.666 -4.764 4.451 1.00 0.00 H new ATOM 0 HA ILE A 22 10.573 -6.397 2.297 1.00 0.00 H new ATOM 0 HB ILE A 22 11.783 -7.180 4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 22 12.952 -7.109 2.139 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.369 -6.008 3.438 1.00 0.00 H new ATOM 0 HG21 ILE A 22 11.820 -9.429 3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.156 -8.816 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.974 -8.799 2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 22 15.078 -7.764 3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.269 -7.903 4.773 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.845 -9.021 3.454 1.00 0.00 H new ATOM 344 N HIS A 23 9.351 -5.992 5.352 1.00 0.00 N ATOM 345 CA HIS A 23 8.211 -5.965 6.218 1.00 0.00 C ATOM 346 C HIS A 23 7.638 -4.578 6.160 1.00 0.00 C ATOM 347 O HIS A 23 8.363 -3.599 6.330 1.00 0.00 O ATOM 348 CB HIS A 23 8.573 -6.325 7.680 1.00 0.00 C ATOM 349 CG HIS A 23 7.404 -6.316 8.631 1.00 0.00 C ATOM 350 ND1 HIS A 23 7.016 -5.223 9.378 1.00 0.00 N ATOM 351 CD2 HIS A 23 6.503 -7.295 8.914 1.00 0.00 C ATOM 352 CE1 HIS A 23 5.909 -5.595 10.069 1.00 0.00 C ATOM 353 NE2 HIS A 23 5.560 -6.843 9.820 1.00 0.00 N ATOM 0 H HIS A 23 10.206 -5.702 5.826 1.00 0.00 H new ATOM 0 HA HIS A 23 7.491 -6.712 5.884 1.00 0.00 H new ATOM 0 HB2 HIS A 23 9.030 -7.314 7.695 1.00 0.00 H new ATOM 0 HB3 HIS A 23 9.324 -5.621 8.039 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.521 -8.288 8.490 1.00 0.00 H new ATOM 0 HE1 HIS A 23 5.375 -4.944 10.745 1.00 0.00 H new ATOM 0 HE2 HIS A 23 4.771 -7.359 10.209 1.00 0.00 H new ATOM 361 N HIS A 24 6.310 -4.471 5.915 1.00 0.00 N ATOM 362 CA HIS A 24 5.630 -3.200 5.819 1.00 0.00 C ATOM 363 C HIS A 24 5.345 -2.659 7.237 1.00 0.00 C ATOM 364 O HIS A 24 5.876 -1.609 7.616 1.00 0.00 O ATOM 365 CB HIS A 24 4.306 -3.270 5.020 1.00 0.00 C ATOM 366 CG HIS A 24 3.678 -1.916 4.813 1.00 0.00 C ATOM 367 ND1 HIS A 24 4.158 -0.967 3.937 1.00 0.00 N ATOM 368 CD2 HIS A 24 2.630 -1.329 5.453 1.00 0.00 C ATOM 369 CE1 HIS A 24 3.384 0.135 4.087 1.00 0.00 C ATOM 370 NE2 HIS A 24 2.444 -0.036 4.996 1.00 0.00 N ATOM 0 H HIS A 24 5.698 -5.276 5.781 1.00 0.00 H new ATOM 0 HA HIS A 24 6.294 -2.530 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.496 -3.730 4.050 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.603 -3.915 5.546 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.027 -1.806 6.212 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.521 1.048 3.527 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.737 0.635 5.296 1.00 0.00 H new HETATM 378 N NH2 A 25 4.494 -3.394 8.015 1.00 0.00 N TER 381 NH2 A 25