USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=0 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 Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) 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 21 HIS : no HD1:sc= -0.0855 X(o=-0.086,f=-0.0017) USER MOD Single : A 23 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.2) USER MOD Single : A 24 HIS : no HD1:sc=-0.00368 X(o=-0.0037,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -15.428 -0.079 0.911 1.00 0.00 C HETATM 2 O ACE A 1 -15.375 0.187 2.111 1.00 0.00 O HETATM 3 CH3 ACE A 1 -16.328 -1.165 0.422 1.00 0.00 C HETATM 0 H1 ACE A 1 -17.050 -0.750 -0.281 1.00 0.00 H new HETATM 0 H2 ACE A 1 -15.735 -1.932 -0.077 1.00 0.00 H new HETATM 0 H3 ACE A 1 -16.856 -1.607 1.266 1.00 0.00 H new ATOM 7 N PHE A 2 -14.709 0.570 -0.038 1.00 0.00 N ATOM 8 CA PHE A 2 -13.821 1.694 0.175 1.00 0.00 C ATOM 9 C PHE A 2 -12.553 1.246 0.850 1.00 0.00 C ATOM 10 O PHE A 2 -11.609 0.842 0.177 1.00 0.00 O ATOM 11 CB PHE A 2 -14.443 2.933 0.882 1.00 0.00 C ATOM 12 CG PHE A 2 -15.625 3.433 0.096 1.00 0.00 C ATOM 13 CD1 PHE A 2 -15.433 4.098 -1.130 1.00 0.00 C ATOM 14 CD2 PHE A 2 -16.936 3.234 0.562 1.00 0.00 C ATOM 15 CE1 PHE A 2 -16.529 4.546 -1.877 1.00 0.00 C ATOM 16 CE2 PHE A 2 -18.035 3.681 -0.184 1.00 0.00 C ATOM 17 CZ PHE A 2 -17.831 4.336 -1.405 1.00 0.00 C ATOM 0 H PHE A 2 -14.749 0.293 -1.019 1.00 0.00 H new ATOM 0 HA PHE A 2 -13.596 2.062 -0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -14.753 2.668 1.893 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -13.697 3.722 0.974 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -14.431 4.264 -1.498 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -17.098 2.732 1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -16.371 5.053 -2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -19.038 3.521 0.182 1.00 0.00 H new ATOM 0 HZ PHE A 2 -18.677 4.679 -1.982 1.00 0.00 H new ATOM 27 N GLU A 3 -12.507 1.296 2.202 1.00 0.00 N ATOM 28 CA GLU A 3 -11.353 0.935 2.997 1.00 0.00 C ATOM 29 C GLU A 3 -11.248 -0.566 3.118 1.00 0.00 C ATOM 30 O GLU A 3 -10.173 -1.086 3.411 1.00 0.00 O ATOM 31 CB GLU A 3 -11.390 1.538 4.424 1.00 0.00 C ATOM 32 CG GLU A 3 -11.067 3.047 4.495 1.00 0.00 C ATOM 33 CD GLU A 3 -12.154 3.901 3.844 1.00 0.00 C ATOM 34 OE1 GLU A 3 -13.319 3.844 4.322 1.00 0.00 O ATOM 35 OE2 GLU A 3 -11.835 4.622 2.861 1.00 0.00 O ATOM 0 H GLU A 3 -13.301 1.599 2.766 1.00 0.00 H new ATOM 0 HA GLU A 3 -10.487 1.345 2.477 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.380 1.372 4.849 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.680 0.998 5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.950 3.343 5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.114 3.236 4.001 1.00 0.00 H new ATOM 42 N ASP A 4 -12.362 -1.296 2.858 1.00 0.00 N ATOM 43 CA ASP A 4 -12.396 -2.744 2.815 1.00 0.00 C ATOM 44 C ASP A 4 -11.747 -3.229 1.547 1.00 0.00 C ATOM 45 O ASP A 4 -11.125 -4.289 1.512 1.00 0.00 O ATOM 46 CB ASP A 4 -13.838 -3.308 2.856 1.00 0.00 C ATOM 47 CG ASP A 4 -14.522 -2.900 4.161 1.00 0.00 C ATOM 48 OD1 ASP A 4 -14.011 -3.294 5.243 1.00 0.00 O ATOM 49 OD2 ASP A 4 -15.562 -2.193 4.093 1.00 0.00 O ATOM 0 H ASP A 4 -13.269 -0.868 2.672 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.862 -3.095 3.698 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -14.408 -2.935 2.005 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.815 -4.395 2.772 1.00 0.00 H new ATOM 54 N LEU A 5 -11.865 -2.406 0.485 1.00 0.00 N ATOM 55 CA LEU A 5 -11.230 -2.598 -0.796 1.00 0.00 C ATOM 56 C LEU A 5 -9.861 -1.952 -0.724 1.00 0.00 C ATOM 57 O LEU A 5 -9.570 -1.287 0.269 1.00 0.00 O ATOM 58 CB LEU A 5 -12.023 -1.911 -1.938 1.00 0.00 C ATOM 59 CG LEU A 5 -13.485 -2.397 -2.081 1.00 0.00 C ATOM 60 CD1 LEU A 5 -14.255 -1.533 -3.101 1.00 0.00 C ATOM 61 CD2 LEU A 5 -13.582 -3.892 -2.442 1.00 0.00 C ATOM 0 H LEU A 5 -12.433 -1.560 0.518 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.179 -3.666 -1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.026 -0.835 -1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.502 -2.082 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.951 -2.280 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.280 -1.895 -3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.262 -0.495 -2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.768 -1.598 -4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.630 -4.178 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.077 -4.071 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.108 -4.486 -1.661 1.00 0.00 H new ATOM 73 N PRO A 6 -8.990 -2.099 -1.722 1.00 0.00 N ATOM 74 CA PRO A 6 -7.740 -1.352 -1.790 1.00 0.00 C ATOM 75 C PRO A 6 -7.944 0.116 -2.122 1.00 0.00 C ATOM 76 O PRO A 6 -7.799 0.502 -3.282 1.00 0.00 O ATOM 77 CB PRO A 6 -6.931 -2.067 -2.887 1.00 0.00 C ATOM 78 CG PRO A 6 -7.452 -3.504 -2.845 1.00 0.00 C ATOM 79 CD PRO A 6 -8.940 -3.299 -2.563 1.00 0.00 C ATOM 0 HA PRO A 6 -7.232 -1.341 -0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.092 -1.611 -3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.860 -2.023 -2.687 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.284 -4.026 -3.787 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.967 -4.091 -2.065 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.504 -3.161 -3.486 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.370 -4.160 -2.052 1.00 0.00 H new ATOM 87 N ASN A 7 -8.254 0.952 -1.106 1.00 0.00 N ATOM 88 CA ASN A 7 -8.221 2.391 -1.185 1.00 0.00 C ATOM 89 C ASN A 7 -6.993 2.766 -0.421 1.00 0.00 C ATOM 90 O ASN A 7 -6.045 3.339 -0.954 1.00 0.00 O ATOM 91 CB ASN A 7 -9.487 3.060 -0.581 1.00 0.00 C ATOM 92 CG ASN A 7 -9.446 4.593 -0.703 1.00 0.00 C ATOM 93 OD1 ASN A 7 -9.446 5.131 -1.816 1.00 0.00 O ATOM 94 ND2 ASN A 7 -9.406 5.294 0.470 1.00 0.00 N ATOM 0 H ASN A 7 -8.541 0.612 -0.188 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.204 2.734 -2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.374 2.680 -1.088 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.577 2.783 0.469 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.374 6.313 0.454 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.408 4.798 1.361 1.00 0.00 H new ATOM 101 N PHE A 8 -7.013 2.391 0.869 1.00 0.00 N ATOM 102 CA PHE A 8 -5.949 2.580 1.821 1.00 0.00 C ATOM 103 C PHE A 8 -4.955 1.454 1.655 1.00 0.00 C ATOM 104 O PHE A 8 -3.775 1.614 1.957 1.00 0.00 O ATOM 105 CB PHE A 8 -6.494 2.610 3.275 1.00 0.00 C ATOM 106 CG PHE A 8 -5.425 3.036 4.251 1.00 0.00 C ATOM 107 CD1 PHE A 8 -4.951 4.360 4.251 1.00 0.00 C ATOM 108 CD2 PHE A 8 -4.851 2.107 5.137 1.00 0.00 C ATOM 109 CE1 PHE A 8 -3.918 4.746 5.115 1.00 0.00 C ATOM 110 CE2 PHE A 8 -3.817 2.491 6.000 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.349 3.811 5.987 1.00 0.00 C ATOM 0 H PHE A 8 -7.822 1.925 1.279 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.466 3.539 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.339 3.296 3.335 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.865 1.622 3.547 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.387 5.085 3.580 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.211 1.089 5.152 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.561 5.765 5.108 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.381 1.770 6.675 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.549 4.107 6.650 1.00 0.00 H new ATOM 121 N GLY A 9 -5.419 0.289 1.139 1.00 0.00 N ATOM 122 CA GLY A 9 -4.590 -0.867 0.891 1.00 0.00 C ATOM 123 C GLY A 9 -3.742 -0.676 -0.335 1.00 0.00 C ATOM 124 O GLY A 9 -2.683 -1.288 -0.454 1.00 0.00 O ATOM 0 H GLY A 9 -6.397 0.147 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.950 -1.050 1.754 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.219 -1.749 0.767 1.00 0.00 H new ATOM 128 N HIS A 10 -4.193 0.196 -1.272 1.00 0.00 N ATOM 129 CA HIS A 10 -3.470 0.545 -2.471 1.00 0.00 C ATOM 130 C HIS A 10 -2.506 1.662 -2.172 1.00 0.00 C ATOM 131 O HIS A 10 -1.482 1.791 -2.838 1.00 0.00 O ATOM 132 CB HIS A 10 -4.416 1.007 -3.604 1.00 0.00 C ATOM 133 CG HIS A 10 -3.712 1.300 -4.902 1.00 0.00 C ATOM 134 ND1 HIS A 10 -2.982 0.369 -5.611 1.00 0.00 N ATOM 135 CD2 HIS A 10 -3.601 2.465 -5.596 1.00 0.00 C ATOM 136 CE1 HIS A 10 -2.472 1.014 -6.691 1.00 0.00 C ATOM 137 NE2 HIS A 10 -2.820 2.286 -6.725 1.00 0.00 N ATOM 0 H HIS A 10 -5.091 0.673 -1.191 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.942 -0.349 -2.803 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.167 0.236 -3.775 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.947 1.902 -3.279 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.059 3.399 -5.306 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.852 0.540 -7.437 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.569 2.983 -7.427 1.00 0.00 H new ATOM 145 N ILE A 11 -2.809 2.487 -1.138 1.00 0.00 N ATOM 146 CA ILE A 11 -1.983 3.595 -0.703 1.00 0.00 C ATOM 147 C ILE A 11 -0.777 3.066 0.043 1.00 0.00 C ATOM 148 O ILE A 11 0.274 3.702 0.064 1.00 0.00 O ATOM 149 CB ILE A 11 -2.803 4.626 0.089 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.896 5.962 -0.691 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.312 4.861 1.539 1.00 0.00 C ATOM 152 CD1 ILE A 11 -3.667 5.867 -2.014 1.00 0.00 C ATOM 0 H ILE A 11 -3.659 2.381 -0.584 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.607 4.138 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.798 4.194 0.193 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.376 6.707 -0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.887 6.320 -0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.948 5.603 2.023 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.359 3.925 2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.283 5.221 1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.685 6.845 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.176 5.148 -2.670 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.688 5.541 -1.817 1.00 0.00 H new ATOM 164 N GLN A 12 -0.910 1.854 0.633 1.00 0.00 N ATOM 165 CA GLN A 12 0.105 1.179 1.405 1.00 0.00 C ATOM 166 C GLN A 12 1.180 0.601 0.510 1.00 0.00 C ATOM 167 O GLN A 12 2.287 0.312 0.961 1.00 0.00 O ATOM 168 CB GLN A 12 -0.542 0.051 2.244 1.00 0.00 C ATOM 169 CG GLN A 12 0.360 -0.522 3.352 1.00 0.00 C ATOM 170 CD GLN A 12 -0.412 -1.569 4.162 1.00 0.00 C ATOM 171 OE1 GLN A 12 -0.716 -1.354 5.341 1.00 0.00 O ATOM 172 NE2 GLN A 12 -0.729 -2.726 3.504 1.00 0.00 N ATOM 0 H GLN A 12 -1.774 1.315 0.568 1.00 0.00 H new ATOM 0 HA GLN A 12 0.571 1.908 2.068 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.456 0.433 2.699 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.833 -0.759 1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.250 -0.973 2.912 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.700 0.280 4.008 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.453 -2.851 2.530 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.241 -3.464 3.987 1.00 0.00 H new ATOM 181 N VAL A 13 0.885 0.451 -0.806 1.00 0.00 N ATOM 182 CA VAL A 13 1.800 -0.063 -1.806 1.00 0.00 C ATOM 183 C VAL A 13 2.855 0.970 -2.122 1.00 0.00 C ATOM 184 O VAL A 13 3.990 0.637 -2.456 1.00 0.00 O ATOM 185 CB VAL A 13 1.075 -0.501 -3.078 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.055 -1.104 -4.109 1.00 0.00 C ATOM 187 CG2 VAL A 13 -0.005 -1.533 -2.695 1.00 0.00 C ATOM 0 H VAL A 13 -0.027 0.697 -1.192 1.00 0.00 H new ATOM 0 HA VAL A 13 2.280 -0.950 -1.391 1.00 0.00 H new ATOM 0 HB VAL A 13 0.615 0.370 -3.544 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.505 -1.405 -5.001 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.804 -0.359 -4.378 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.548 -1.974 -3.676 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.533 -1.857 -3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.466 -2.394 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.713 -1.079 -2.001 1.00 0.00 H new ATOM 197 N LYS A 14 2.499 2.262 -1.969 1.00 0.00 N ATOM 198 CA LYS A 14 3.383 3.381 -2.220 1.00 0.00 C ATOM 199 C LYS A 14 4.322 3.565 -1.053 1.00 0.00 C ATOM 200 O LYS A 14 5.406 4.116 -1.225 1.00 0.00 O ATOM 201 CB LYS A 14 2.659 4.730 -2.457 1.00 0.00 C ATOM 202 CG LYS A 14 1.911 4.847 -3.800 1.00 0.00 C ATOM 203 CD LYS A 14 0.532 4.170 -3.833 1.00 0.00 C ATOM 204 CE LYS A 14 -0.284 4.465 -5.099 1.00 0.00 C ATOM 205 NZ LYS A 14 0.349 3.869 -6.298 1.00 0.00 N ATOM 0 H LYS A 14 1.569 2.545 -1.661 1.00 0.00 H new ATOM 0 HA LYS A 14 3.911 3.126 -3.139 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.946 4.889 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.393 5.533 -2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.787 5.903 -4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.532 4.413 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.667 3.092 -3.744 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.039 4.493 -2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.293 4.070 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.376 5.543 -5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.225 4.085 -7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.303 4.265 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.414 2.838 -6.180 1.00 0.00 H new ATOM 219 N VAL A 15 3.933 3.084 0.155 1.00 0.00 N ATOM 220 CA VAL A 15 4.739 3.129 1.358 1.00 0.00 C ATOM 221 C VAL A 15 5.802 2.058 1.266 1.00 0.00 C ATOM 222 O VAL A 15 6.932 2.251 1.713 1.00 0.00 O ATOM 223 CB VAL A 15 3.907 2.933 2.623 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.786 3.039 3.888 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.787 3.995 2.648 1.00 0.00 C ATOM 0 H VAL A 15 3.023 2.647 0.302 1.00 0.00 H new ATOM 0 HA VAL A 15 5.193 4.118 1.429 1.00 0.00 H new ATOM 0 HB VAL A 15 3.469 1.935 2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.167 2.895 4.774 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.561 2.273 3.858 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.251 4.024 3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.184 3.867 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.230 4.991 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.155 3.878 1.768 1.00 0.00 H new ATOM 235 N PHE A 16 5.458 0.906 0.639 1.00 0.00 N ATOM 236 CA PHE A 16 6.356 -0.208 0.426 1.00 0.00 C ATOM 237 C PHE A 16 7.407 0.133 -0.599 1.00 0.00 C ATOM 238 O PHE A 16 8.525 -0.367 -0.525 1.00 0.00 O ATOM 239 CB PHE A 16 5.622 -1.480 -0.082 1.00 0.00 C ATOM 240 CG PHE A 16 4.644 -2.072 0.908 1.00 0.00 C ATOM 241 CD1 PHE A 16 4.818 -2.000 2.306 1.00 0.00 C ATOM 242 CD2 PHE A 16 3.537 -2.783 0.410 1.00 0.00 C ATOM 243 CE1 PHE A 16 3.905 -2.613 3.174 1.00 0.00 C ATOM 244 CE2 PHE A 16 2.623 -3.394 1.275 1.00 0.00 C ATOM 245 CZ PHE A 16 2.810 -3.312 2.659 1.00 0.00 C ATOM 0 H PHE A 16 4.523 0.743 0.267 1.00 0.00 H new ATOM 0 HA PHE A 16 6.804 -0.409 1.399 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.088 -1.235 -1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.365 -2.236 -0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.665 -1.466 2.712 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.390 -2.858 -0.657 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.048 -2.545 4.242 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.774 -3.928 0.875 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.109 -3.788 3.329 1.00 0.00 H new ATOM 255 N ASN A 17 7.074 1.007 -1.576 1.00 0.00 N ATOM 256 CA ASN A 17 7.983 1.401 -2.631 1.00 0.00 C ATOM 257 C ASN A 17 8.787 2.610 -2.224 1.00 0.00 C ATOM 258 O ASN A 17 9.773 2.940 -2.878 1.00 0.00 O ATOM 259 CB ASN A 17 7.236 1.767 -3.940 1.00 0.00 C ATOM 260 CG ASN A 17 6.498 0.544 -4.506 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.836 -0.609 -4.214 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.463 0.823 -5.357 1.00 0.00 N ATOM 0 H ASN A 17 6.158 1.451 -1.638 1.00 0.00 H new ATOM 0 HA ASN A 17 8.630 0.541 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.524 2.569 -3.746 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.946 2.142 -4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.932 0.062 -5.781 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.222 1.792 -5.567 1.00 0.00 H new ATOM 269 N HIS A 18 8.395 3.296 -1.125 1.00 0.00 N ATOM 270 CA HIS A 18 9.078 4.469 -0.637 1.00 0.00 C ATOM 271 C HIS A 18 10.282 4.034 0.152 1.00 0.00 C ATOM 272 O HIS A 18 11.413 4.379 -0.190 1.00 0.00 O ATOM 273 CB HIS A 18 8.173 5.355 0.252 1.00 0.00 C ATOM 274 CG HIS A 18 8.848 6.620 0.703 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.956 7.768 -0.052 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.531 6.868 1.852 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.685 8.649 0.678 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.057 8.148 1.841 1.00 0.00 N ATOM 0 H HIS A 18 7.586 3.031 -0.563 1.00 0.00 H new ATOM 0 HA HIS A 18 9.370 5.069 -1.499 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.268 5.610 -0.300 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.862 4.784 1.127 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.647 6.163 2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.933 9.646 0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.609 8.602 2.569 1.00 0.00 H new ATOM 286 N GLY A 19 10.051 3.257 1.234 1.00 0.00 N ATOM 287 CA GLY A 19 11.082 2.865 2.161 1.00 0.00 C ATOM 288 C GLY A 19 11.724 1.561 1.789 1.00 0.00 C ATOM 289 O GLY A 19 12.651 1.136 2.477 1.00 0.00 O ATOM 0 H GLY A 19 9.128 2.893 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.844 3.643 2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.655 2.784 3.161 1.00 0.00 H new ATOM 293 N GLU A 20 11.237 0.889 0.710 1.00 0.00 N ATOM 294 CA GLU A 20 11.685 -0.420 0.274 1.00 0.00 C ATOM 295 C GLU A 20 11.396 -1.470 1.317 1.00 0.00 C ATOM 296 O GLU A 20 12.219 -2.344 1.590 1.00 0.00 O ATOM 297 CB GLU A 20 13.160 -0.492 -0.207 1.00 0.00 C ATOM 298 CG GLU A 20 13.477 0.441 -1.392 1.00 0.00 C ATOM 299 CD GLU A 20 12.698 0.008 -2.632 1.00 0.00 C ATOM 300 OE1 GLU A 20 12.912 -1.145 -3.095 1.00 0.00 O ATOM 301 OE2 GLU A 20 11.879 0.823 -3.136 1.00 0.00 O ATOM 0 H GLU A 20 10.501 1.273 0.117 1.00 0.00 H new ATOM 0 HA GLU A 20 11.097 -0.629 -0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 20 13.816 -0.241 0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 20 13.388 -1.518 -0.494 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.220 1.468 -1.133 1.00 0.00 H new ATOM 0 HG3 GLU A 20 14.547 0.423 -1.602 1.00 0.00 H new ATOM 308 N HIS A 21 10.181 -1.400 1.912 1.00 0.00 N ATOM 309 CA HIS A 21 9.664 -2.371 2.832 1.00 0.00 C ATOM 310 C HIS A 21 8.945 -3.392 2.003 1.00 0.00 C ATOM 311 O HIS A 21 8.396 -3.065 0.953 1.00 0.00 O ATOM 312 CB HIS A 21 8.687 -1.758 3.861 1.00 0.00 C ATOM 313 CG HIS A 21 8.177 -2.719 4.905 1.00 0.00 C ATOM 314 ND1 HIS A 21 6.886 -2.717 5.386 1.00 0.00 N ATOM 315 CD2 HIS A 21 8.835 -3.677 5.615 1.00 0.00 C ATOM 316 CE1 HIS A 21 6.825 -3.673 6.348 1.00 0.00 C ATOM 317 NE2 HIS A 21 7.982 -4.281 6.522 1.00 0.00 N ATOM 0 H HIS A 21 9.534 -0.631 1.741 1.00 0.00 H new ATOM 0 HA HIS A 21 10.484 -2.799 3.409 1.00 0.00 H new ATOM 0 HB2 HIS A 21 9.185 -0.929 4.364 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.834 -1.340 3.326 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.877 -3.930 5.488 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.931 -3.909 6.907 1.00 0.00 H new ATOM 0 HE2 HIS A 21 8.200 -5.030 7.179 1.00 0.00 H new ATOM 325 N ILE A 22 8.973 -4.668 2.457 1.00 0.00 N ATOM 326 CA ILE A 22 8.494 -5.839 1.748 1.00 0.00 C ATOM 327 C ILE A 22 9.215 -5.943 0.419 1.00 0.00 C ATOM 328 O ILE A 22 8.641 -5.723 -0.647 1.00 0.00 O ATOM 329 CB ILE A 22 6.971 -5.935 1.606 1.00 0.00 C ATOM 330 CG1 ILE A 22 6.226 -5.584 2.923 1.00 0.00 C ATOM 331 CG2 ILE A 22 6.587 -7.346 1.103 1.00 0.00 C ATOM 332 CD1 ILE A 22 6.535 -6.497 4.116 1.00 0.00 C ATOM 0 H ILE A 22 9.352 -4.901 3.375 1.00 0.00 H new ATOM 0 HA ILE A 22 8.735 -6.705 2.364 1.00 0.00 H new ATOM 0 HB ILE A 22 6.655 -5.192 0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 22 6.473 -4.559 3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.153 -5.613 2.733 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.504 -7.414 1.002 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.054 -7.527 0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.932 -8.093 1.817 1.00 0.00 H new ATOM 0 HD11 ILE A 22 5.965 -6.167 4.984 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.260 -7.523 3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.600 -6.451 4.343 1.00 0.00 H new ATOM 344 N HIS A 23 10.534 -6.226 0.485 1.00 0.00 N ATOM 345 CA HIS A 23 11.400 -6.167 -0.655 1.00 0.00 C ATOM 346 C HIS A 23 12.558 -7.072 -0.358 1.00 0.00 C ATOM 347 O HIS A 23 12.819 -7.406 0.797 1.00 0.00 O ATOM 348 CB HIS A 23 11.899 -4.723 -0.930 1.00 0.00 C ATOM 349 CG HIS A 23 12.711 -4.555 -2.186 1.00 0.00 C ATOM 350 ND1 HIS A 23 14.062 -4.280 -2.210 1.00 0.00 N ATOM 351 CD2 HIS A 23 12.325 -4.631 -3.487 1.00 0.00 C ATOM 352 CE1 HIS A 23 14.422 -4.209 -3.516 1.00 0.00 C ATOM 353 NE2 HIS A 23 13.402 -4.414 -4.327 1.00 0.00 N ATOM 0 H HIS A 23 11.006 -6.501 1.347 1.00 0.00 H new ATOM 0 HA HIS A 23 10.863 -6.480 -1.551 1.00 0.00 H new ATOM 0 HB2 HIS A 23 11.035 -4.061 -0.984 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.499 -4.395 -0.081 1.00 0.00 H new ATOM 0 HD2 HIS A 23 11.317 -4.833 -3.819 1.00 0.00 H new ATOM 0 HE1 HIS A 23 15.428 -4.008 -3.853 1.00 0.00 H new ATOM 0 HE2 HIS A 23 13.407 -4.413 -5.347 1.00 0.00 H new ATOM 361 N HIS A 24 13.274 -7.504 -1.421 1.00 0.00 N ATOM 362 CA HIS A 24 14.398 -8.400 -1.315 1.00 0.00 C ATOM 363 C HIS A 24 15.652 -7.555 -0.998 1.00 0.00 C ATOM 364 O HIS A 24 16.075 -6.729 -1.813 1.00 0.00 O ATOM 365 CB HIS A 24 14.647 -9.171 -2.634 1.00 0.00 C ATOM 366 CG HIS A 24 15.770 -10.175 -2.563 1.00 0.00 C ATOM 367 ND1 HIS A 24 16.412 -10.683 -3.673 1.00 0.00 N ATOM 368 CD2 HIS A 24 16.325 -10.810 -1.494 1.00 0.00 C ATOM 369 CE1 HIS A 24 17.321 -11.583 -3.221 1.00 0.00 C ATOM 370 NE2 HIS A 24 17.305 -11.695 -1.907 1.00 0.00 N ATOM 0 H HIS A 24 13.067 -7.224 -2.380 1.00 0.00 H new ATOM 0 HA HIS A 24 14.189 -9.129 -0.532 1.00 0.00 H new ATOM 0 HB2 HIS A 24 13.730 -9.688 -2.918 1.00 0.00 H new ATOM 0 HB3 HIS A 24 14.866 -8.454 -3.425 1.00 0.00 H new ATOM 0 HD2 HIS A 24 16.040 -10.646 -0.465 1.00 0.00 H new ATOM 0 HE1 HIS A 24 17.983 -12.144 -3.864 1.00 0.00 H new ATOM 0 HE2 HIS A 24 17.885 -12.299 -1.325 1.00 0.00 H new HETATM 378 N NH2 A 25 16.241 -7.781 0.215 1.00 0.00 N TER 381 NH2 A 25