USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 Set 1.1: A 6 HIS : no HE2:sc=-0.00789 X(o=-0.0079,f=-0.43) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 139:sc= 0.0211 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0.118 K(o=0.12,f=-2) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.000621 X(o=-0.00062,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -0.485 X(o=-0.48,f=-0.46) USER MOD Single : A 13 ASN : amide:sc= -0.08 K(o=-0.08,f=-3.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= 0.0436 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 143:sc= -0.275 (180deg=-1.62!) USER MOD Single : A 26 GLN : amide:sc= 0.283 K(o=0.28,f=-3.8!) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.120 22.805 -3.453 1.00 0.00 N ATOM 2 CA GLU A 1 -0.928 22.451 -4.291 1.00 0.00 C ATOM 3 C GLU A 1 -0.891 20.929 -4.551 1.00 0.00 C ATOM 4 O GLU A 1 -1.269 20.141 -3.698 1.00 0.00 O ATOM 5 CB GLU A 1 0.360 22.881 -3.559 1.00 0.00 C ATOM 6 CG GLU A 1 1.558 22.861 -4.526 1.00 0.00 C ATOM 7 CD GLU A 1 1.627 24.172 -5.317 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.865 24.312 -6.263 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.446 25.006 -4.973 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.848 23.517 -2.746 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.870 23.191 -4.062 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.470 21.953 -2.970 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.999 22.971 -5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.234 23.882 -3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.550 22.211 -2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.483 22.717 -3.967 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.466 22.019 -5.212 1.00 0.00 H new ATOM 18 N ILE A 2 -0.423 20.523 -5.721 1.00 0.00 N ATOM 19 CA ILE A 2 -0.333 19.057 -6.054 1.00 0.00 C ATOM 20 C ILE A 2 1.143 18.662 -6.388 1.00 0.00 C ATOM 21 O ILE A 2 1.394 17.671 -7.060 1.00 0.00 O ATOM 22 CB ILE A 2 -1.306 18.757 -7.227 1.00 0.00 C ATOM 23 CG1 ILE A 2 -1.640 17.254 -7.259 1.00 0.00 C ATOM 24 CG2 ILE A 2 -0.706 19.186 -8.578 1.00 0.00 C ATOM 25 CD1 ILE A 2 -2.830 16.965 -6.336 1.00 0.00 C ATOM 0 H ILE A 2 -0.100 21.149 -6.459 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.628 18.452 -5.197 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.218 19.332 -7.064 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.876 16.946 -8.278 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.774 16.673 -6.943 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.412 18.962 -9.377 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.503 20.257 -8.562 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.223 18.643 -8.752 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.061 15.900 -6.363 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.578 17.256 -5.316 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.697 17.533 -6.672 1.00 0.00 H new ATOM 37 N GLN A 3 2.112 19.418 -5.889 1.00 0.00 N ATOM 38 CA GLN A 3 3.561 19.114 -6.134 1.00 0.00 C ATOM 39 C GLN A 3 4.182 18.683 -4.802 1.00 0.00 C ATOM 40 O GLN A 3 4.305 19.488 -3.892 1.00 0.00 O ATOM 41 CB GLN A 3 4.276 20.372 -6.664 1.00 0.00 C ATOM 42 CG GLN A 3 3.746 20.736 -8.061 1.00 0.00 C ATOM 43 CD GLN A 3 2.762 21.911 -7.958 1.00 0.00 C ATOM 44 OE1 GLN A 3 1.577 21.709 -7.785 1.00 0.00 O ATOM 45 NE2 GLN A 3 3.203 23.136 -8.058 1.00 0.00 N ATOM 0 H GLN A 3 1.948 20.244 -5.314 1.00 0.00 H new ATOM 0 HA GLN A 3 3.664 18.321 -6.875 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.118 21.205 -5.979 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.351 20.196 -6.709 1.00 0.00 H new ATOM 0 HG2 GLN A 3 4.576 21.002 -8.716 1.00 0.00 H new ATOM 0 HG3 GLN A 3 3.251 19.874 -8.507 1.00 0.00 H new ATOM 0 HE21 GLN A 3 4.198 23.310 -8.203 1.00 0.00 H new ATOM 0 HE22 GLN A 3 2.553 23.919 -7.991 1.00 0.00 H new ATOM 54 N LEU A 4 4.538 17.406 -4.680 1.00 0.00 N ATOM 55 CA LEU A 4 5.130 16.832 -3.405 1.00 0.00 C ATOM 56 C LEU A 4 4.013 16.705 -2.346 1.00 0.00 C ATOM 57 O LEU A 4 3.640 15.604 -1.974 1.00 0.00 O ATOM 58 CB LEU A 4 6.295 17.695 -2.860 1.00 0.00 C ATOM 59 CG LEU A 4 7.356 17.926 -3.953 1.00 0.00 C ATOM 60 CD1 LEU A 4 7.955 19.326 -3.799 1.00 0.00 C ATOM 61 CD2 LEU A 4 8.467 16.878 -3.825 1.00 0.00 C ATOM 0 H LEU A 4 4.439 16.723 -5.431 1.00 0.00 H new ATOM 0 HA LEU A 4 5.545 15.850 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.912 18.653 -2.509 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.751 17.201 -2.002 1.00 0.00 H new ATOM 0 HG LEU A 4 6.887 17.837 -4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.705 19.488 -4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.166 20.072 -3.897 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.421 19.417 -2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.215 17.045 -4.600 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.935 16.962 -2.844 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.042 15.881 -3.940 1.00 0.00 H new ATOM 73 N MET A 5 3.462 17.822 -1.881 1.00 0.00 N ATOM 74 CA MET A 5 2.353 17.786 -0.873 1.00 0.00 C ATOM 75 C MET A 5 1.013 17.609 -1.619 1.00 0.00 C ATOM 76 O MET A 5 0.298 18.564 -1.884 1.00 0.00 O ATOM 77 CB MET A 5 2.347 19.094 -0.060 1.00 0.00 C ATOM 78 CG MET A 5 3.481 19.076 0.973 1.00 0.00 C ATOM 79 SD MET A 5 2.781 18.963 2.640 1.00 0.00 S ATOM 80 CE MET A 5 3.967 17.774 3.312 1.00 0.00 C ATOM 0 H MET A 5 3.744 18.760 -2.167 1.00 0.00 H new ATOM 0 HA MET A 5 2.498 16.954 -0.184 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.466 19.947 -0.728 1.00 0.00 H new ATOM 0 HB3 MET A 5 1.388 19.214 0.443 1.00 0.00 H new ATOM 0 HG2 MET A 5 4.143 18.230 0.787 1.00 0.00 H new ATOM 0 HG3 MET A 5 4.085 19.979 0.881 1.00 0.00 H new ATOM 0 HE1 MET A 5 3.717 17.558 4.351 1.00 0.00 H new ATOM 0 HE2 MET A 5 3.928 16.853 2.731 1.00 0.00 H new ATOM 0 HE3 MET A 5 4.972 18.193 3.260 1.00 0.00 H new ATOM 90 N HIS A 6 0.691 16.380 -1.967 1.00 0.00 N ATOM 91 CA HIS A 6 -0.587 16.071 -2.709 1.00 0.00 C ATOM 92 C HIS A 6 -1.229 14.803 -2.096 1.00 0.00 C ATOM 93 O HIS A 6 -1.618 13.886 -2.808 1.00 0.00 O ATOM 94 CB HIS A 6 -0.279 15.858 -4.217 1.00 0.00 C ATOM 95 CG HIS A 6 0.924 14.956 -4.416 1.00 0.00 C ATOM 96 ND1 HIS A 6 2.053 15.379 -5.093 1.00 0.00 N ATOM 97 CD2 HIS A 6 1.188 13.663 -4.026 1.00 0.00 C ATOM 98 CE1 HIS A 6 2.935 14.364 -5.090 1.00 0.00 C ATOM 99 NE2 HIS A 6 2.458 13.294 -4.452 1.00 0.00 N ATOM 0 H HIS A 6 1.268 15.563 -1.766 1.00 0.00 H new ATOM 0 HA HIS A 6 -1.285 16.903 -2.617 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -1.148 15.421 -4.709 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -0.095 16.822 -4.692 1.00 0.00 H new ATOM 0 HD1 HIS A 6 2.192 16.296 -5.518 1.00 0.00 H new ATOM 0 HD2 HIS A 6 0.510 13.030 -3.472 1.00 0.00 H new ATOM 0 HE1 HIS A 6 3.912 14.410 -5.549 1.00 0.00 H new ATOM 107 N ASN A 7 -1.296 14.742 -0.761 1.00 0.00 N ATOM 108 CA ASN A 7 -1.855 13.546 -0.012 1.00 0.00 C ATOM 109 C ASN A 7 -0.796 12.411 0.107 1.00 0.00 C ATOM 110 O ASN A 7 -0.950 11.541 0.945 1.00 0.00 O ATOM 111 CB ASN A 7 -3.136 13.004 -0.689 1.00 0.00 C ATOM 112 CG ASN A 7 -3.925 12.127 0.292 1.00 0.00 C ATOM 113 OD1 ASN A 7 -4.564 12.628 1.193 1.00 0.00 O ATOM 114 ND2 ASN A 7 -3.908 10.827 0.152 1.00 0.00 N ATOM 0 H ASN A 7 -0.976 15.495 -0.151 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.113 13.888 0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.757 13.834 -1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.871 12.425 -1.574 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.431 10.237 0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.372 10.403 -0.605 1.00 0.00 H new ATOM 121 N LEU A 8 0.270 12.419 -0.715 1.00 0.00 N ATOM 122 CA LEU A 8 1.355 11.364 -0.681 1.00 0.00 C ATOM 123 C LEU A 8 0.789 10.015 -1.168 1.00 0.00 C ATOM 124 O LEU A 8 1.086 9.600 -2.276 1.00 0.00 O ATOM 125 CB LEU A 8 1.978 11.243 0.735 1.00 0.00 C ATOM 126 CG LEU A 8 3.191 12.192 0.894 1.00 0.00 C ATOM 127 CD1 LEU A 8 4.321 11.780 -0.061 1.00 0.00 C ATOM 128 CD2 LEU A 8 2.779 13.647 0.607 1.00 0.00 C ATOM 0 H LEU A 8 0.423 13.139 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 8 2.157 11.665 -1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.226 11.480 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.292 10.214 0.911 1.00 0.00 H new ATOM 0 HG LEU A 8 3.547 12.120 1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.167 12.457 0.063 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.635 10.761 0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.964 11.829 -1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.644 14.300 0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.401 13.724 -0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.000 13.949 1.306 1.00 0.00 H new ATOM 140 N GLY A 9 -0.041 9.350 -0.376 1.00 0.00 N ATOM 141 CA GLY A 9 -0.654 8.050 -0.808 1.00 0.00 C ATOM 142 C GLY A 9 -1.948 8.340 -1.582 1.00 0.00 C ATOM 143 O GLY A 9 -3.020 7.921 -1.179 1.00 0.00 O ATOM 0 H GLY A 9 -0.317 9.661 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.044 7.495 -1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.867 7.427 0.061 1.00 0.00 H new ATOM 147 N LYS A 10 -1.846 9.046 -2.701 1.00 0.00 N ATOM 148 CA LYS A 10 -3.059 9.371 -3.543 1.00 0.00 C ATOM 149 C LYS A 10 -3.137 8.356 -4.712 1.00 0.00 C ATOM 150 O LYS A 10 -3.299 8.716 -5.871 1.00 0.00 O ATOM 151 CB LYS A 10 -2.972 10.830 -4.068 1.00 0.00 C ATOM 152 CG LYS A 10 -1.601 11.113 -4.716 1.00 0.00 C ATOM 153 CD LYS A 10 -1.739 12.217 -5.775 1.00 0.00 C ATOM 154 CE LYS A 10 -0.961 11.828 -7.040 1.00 0.00 C ATOM 155 NZ LYS A 10 0.463 12.274 -6.927 1.00 0.00 N ATOM 0 H LYS A 10 -0.967 9.412 -3.067 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.965 9.293 -2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.764 11.004 -4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.138 11.525 -3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.885 11.417 -3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.212 10.204 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.790 12.371 -6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.361 13.160 -5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.001 10.748 -7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.424 12.283 -7.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.980 12.006 -7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.495 13.307 -6.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.905 11.820 -6.102 1.00 0.00 H new ATOM 169 N HIS A 11 -2.997 7.080 -4.388 1.00 0.00 N ATOM 170 CA HIS A 11 -3.021 5.972 -5.413 1.00 0.00 C ATOM 171 C HIS A 11 -2.990 4.635 -4.668 1.00 0.00 C ATOM 172 O HIS A 11 -2.171 4.467 -3.786 1.00 0.00 O ATOM 173 CB HIS A 11 -1.777 6.005 -6.345 1.00 0.00 C ATOM 174 CG HIS A 11 -0.613 6.750 -5.722 1.00 0.00 C ATOM 175 ND1 HIS A 11 0.074 6.261 -4.623 1.00 0.00 N ATOM 176 CD2 HIS A 11 -0.024 7.950 -6.029 1.00 0.00 C ATOM 177 CE1 HIS A 11 1.024 7.157 -4.308 1.00 0.00 C ATOM 178 NE2 HIS A 11 1.009 8.207 -5.134 1.00 0.00 N ATOM 0 H HIS A 11 -2.864 6.755 -3.430 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.917 6.099 -6.020 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.471 4.985 -6.576 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.045 6.479 -7.289 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -0.108 5.381 -4.141 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.318 8.597 -6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.716 7.042 -3.487 1.00 0.00 H new ATOM 186 N LEU A 12 -3.856 3.692 -5.018 1.00 0.00 N ATOM 187 CA LEU A 12 -3.871 2.341 -4.334 1.00 0.00 C ATOM 188 C LEU A 12 -5.042 1.486 -4.859 1.00 0.00 C ATOM 189 O LEU A 12 -6.125 1.986 -5.122 1.00 0.00 O ATOM 190 CB LEU A 12 -3.995 2.511 -2.799 1.00 0.00 C ATOM 191 CG LEU A 12 -2.874 1.746 -2.042 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.469 2.040 -2.614 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.893 2.187 -0.578 1.00 0.00 C ATOM 0 H LEU A 12 -4.556 3.803 -5.752 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.932 1.835 -4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.948 3.570 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.969 2.148 -2.470 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.067 0.679 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.722 1.481 -2.050 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.432 1.740 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.260 3.107 -2.535 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.112 1.660 -0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.717 3.261 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.864 1.954 -0.141 1.00 0.00 H new ATOM 205 N ASN A 13 -4.808 0.195 -5.006 1.00 0.00 N ATOM 206 CA ASN A 13 -5.859 -0.767 -5.513 1.00 0.00 C ATOM 207 C ASN A 13 -5.348 -2.213 -5.312 1.00 0.00 C ATOM 208 O ASN A 13 -4.261 -2.405 -4.816 1.00 0.00 O ATOM 209 CB ASN A 13 -6.156 -0.502 -7.011 1.00 0.00 C ATOM 210 CG ASN A 13 -4.858 -0.474 -7.837 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.387 -1.503 -8.278 1.00 0.00 O ATOM 212 ND2 ASN A 13 -4.258 0.665 -8.064 1.00 0.00 N ATOM 0 H ASN A 13 -3.912 -0.243 -4.791 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.785 -0.625 -4.956 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.819 -1.277 -7.396 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.680 0.448 -7.119 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.397 0.688 -8.610 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.651 1.531 -7.695 1.00 0.00 H new ATOM 219 N SER A 14 -6.121 -3.227 -5.679 1.00 0.00 N ATOM 220 CA SER A 14 -5.674 -4.668 -5.488 1.00 0.00 C ATOM 221 C SER A 14 -4.242 -4.894 -6.031 1.00 0.00 C ATOM 222 O SER A 14 -3.402 -5.440 -5.332 1.00 0.00 O ATOM 223 CB SER A 14 -6.650 -5.616 -6.199 1.00 0.00 C ATOM 224 OG SER A 14 -7.905 -5.590 -5.529 1.00 0.00 O ATOM 0 H SER A 14 -7.043 -3.121 -6.103 1.00 0.00 H new ATOM 0 HA SER A 14 -5.669 -4.878 -4.418 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.774 -5.315 -7.239 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.250 -6.630 -6.206 1.00 0.00 H new ATOM 0 HG SER A 14 -8.530 -6.193 -5.982 1.00 0.00 H new ATOM 230 N MET A 15 -3.950 -4.451 -7.249 1.00 0.00 N ATOM 231 CA MET A 15 -2.560 -4.606 -7.817 1.00 0.00 C ATOM 232 C MET A 15 -1.603 -3.632 -7.091 1.00 0.00 C ATOM 233 O MET A 15 -0.459 -3.971 -6.836 1.00 0.00 O ATOM 234 CB MET A 15 -2.574 -4.307 -9.325 1.00 0.00 C ATOM 235 CG MET A 15 -1.251 -4.753 -9.958 1.00 0.00 C ATOM 236 SD MET A 15 -1.473 -4.969 -11.743 1.00 0.00 S ATOM 237 CE MET A 15 -1.996 -6.701 -11.708 1.00 0.00 C ATOM 0 H MET A 15 -4.616 -3.990 -7.869 1.00 0.00 H new ATOM 0 HA MET A 15 -2.216 -5.630 -7.668 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.407 -4.825 -9.800 1.00 0.00 H new ATOM 0 HB3 MET A 15 -2.726 -3.241 -9.492 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.476 -4.011 -9.765 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.917 -5.688 -9.507 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.189 -7.043 -12.725 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.209 -7.310 -11.263 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.906 -6.794 -11.115 1.00 0.00 H new ATOM 247 N GLU A 16 -2.079 -2.449 -6.712 1.00 0.00 N ATOM 248 CA GLU A 16 -1.224 -1.478 -5.948 1.00 0.00 C ATOM 249 C GLU A 16 -1.468 -1.706 -4.431 1.00 0.00 C ATOM 250 O GLU A 16 -1.704 -0.787 -3.666 1.00 0.00 O ATOM 251 CB GLU A 16 -1.580 -0.045 -6.358 1.00 0.00 C ATOM 252 CG GLU A 16 -0.342 0.847 -6.218 1.00 0.00 C ATOM 253 CD GLU A 16 -0.722 2.334 -6.342 1.00 0.00 C ATOM 254 OE1 GLU A 16 -1.499 2.676 -7.227 1.00 0.00 O ATOM 255 OE2 GLU A 16 -0.218 3.112 -5.550 1.00 0.00 O ATOM 0 H GLU A 16 -3.026 -2.123 -6.904 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.168 -1.635 -6.169 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.939 -0.028 -7.387 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.388 0.334 -5.732 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.134 0.668 -5.254 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.387 0.588 -6.986 1.00 0.00 H new ATOM 262 N ARG A 17 -1.398 -2.957 -4.024 1.00 0.00 N ATOM 263 CA ARG A 17 -1.594 -3.384 -2.591 1.00 0.00 C ATOM 264 C ARG A 17 -0.694 -4.583 -2.364 1.00 0.00 C ATOM 265 O ARG A 17 0.160 -4.573 -1.527 1.00 0.00 O ATOM 266 CB ARG A 17 -3.064 -3.776 -2.312 1.00 0.00 C ATOM 267 CG ARG A 17 -3.923 -2.535 -2.024 1.00 0.00 C ATOM 268 CD ARG A 17 -3.714 -2.063 -0.588 1.00 0.00 C ATOM 269 NE ARG A 17 -4.974 -2.217 0.192 1.00 0.00 N ATOM 270 CZ ARG A 17 -5.743 -1.179 0.403 1.00 0.00 C ATOM 271 NH1 ARG A 17 -5.513 -0.395 1.429 1.00 0.00 N ATOM 272 NH2 ARG A 17 -6.732 -0.922 -0.421 1.00 0.00 N ATOM 0 H ARG A 17 -1.204 -3.734 -4.655 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.349 -2.561 -1.920 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.470 -4.312 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.107 -4.457 -1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.662 -1.736 -2.718 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.975 -2.768 -2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.915 -2.639 -0.121 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.399 -1.019 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.237 -3.131 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.737 -0.595 2.060 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.110 0.415 1.596 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.899 -1.530 -1.223 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.333 -0.114 -0.260 1.00 0.00 H new ATOM 286 N VAL A 18 -0.858 -5.576 -3.172 1.00 0.00 N ATOM 287 CA VAL A 18 0.014 -6.803 -3.137 1.00 0.00 C ATOM 288 C VAL A 18 1.517 -6.387 -3.150 1.00 0.00 C ATOM 289 O VAL A 18 2.339 -6.961 -2.458 1.00 0.00 O ATOM 290 CB VAL A 18 -0.324 -7.637 -4.390 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.089 -6.773 -5.632 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.549 -8.893 -4.467 1.00 0.00 C ATOM 0 H VAL A 18 -1.584 -5.604 -3.888 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.164 -7.383 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.366 -7.952 -4.336 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.324 -7.350 -6.526 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.730 -5.892 -5.589 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.955 -6.461 -5.666 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.290 -9.462 -5.360 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.599 -8.604 -4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.381 -9.508 -3.583 1.00 0.00 H new ATOM 302 N GLU A 19 1.830 -5.364 -3.921 1.00 0.00 N ATOM 303 CA GLU A 19 3.225 -4.818 -4.018 1.00 0.00 C ATOM 304 C GLU A 19 3.387 -3.644 -3.042 1.00 0.00 C ATOM 305 O GLU A 19 4.440 -3.468 -2.453 1.00 0.00 O ATOM 306 CB GLU A 19 3.514 -4.363 -5.461 1.00 0.00 C ATOM 307 CG GLU A 19 5.031 -4.190 -5.673 1.00 0.00 C ATOM 308 CD GLU A 19 5.725 -5.561 -5.720 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.096 -6.054 -4.667 1.00 0.00 O ATOM 310 OE2 GLU A 19 5.883 -6.090 -6.804 1.00 0.00 O ATOM 0 H GLU A 19 1.152 -4.872 -4.504 1.00 0.00 H new ATOM 0 HA GLU A 19 3.938 -5.599 -3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.123 -5.096 -6.166 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.002 -3.422 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.216 -3.650 -6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.451 -3.590 -4.866 1.00 0.00 H new ATOM 317 N TRP A 20 2.330 -2.883 -2.843 1.00 0.00 N ATOM 318 CA TRP A 20 2.347 -1.738 -1.863 1.00 0.00 C ATOM 319 C TRP A 20 2.651 -2.322 -0.492 1.00 0.00 C ATOM 320 O TRP A 20 3.592 -1.923 0.179 1.00 0.00 O ATOM 321 CB TRP A 20 0.971 -0.966 -1.951 1.00 0.00 C ATOM 322 CG TRP A 20 0.206 -0.673 -0.650 1.00 0.00 C ATOM 323 CD1 TRP A 20 -1.125 -0.729 -0.548 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.650 -0.199 0.651 1.00 0.00 C ATOM 325 NE1 TRP A 20 -1.514 -0.381 0.741 1.00 0.00 N ATOM 326 CE2 TRP A 20 -0.450 -0.029 1.506 1.00 0.00 C ATOM 327 CE3 TRP A 20 1.878 0.070 1.145 1.00 0.00 C ATOM 328 CZ2 TRP A 20 -0.303 0.414 2.822 1.00 0.00 C ATOM 329 CZ3 TRP A 20 2.070 0.519 2.457 1.00 0.00 C ATOM 330 CH2 TRP A 20 0.972 0.698 3.299 1.00 0.00 C ATOM 0 H TRP A 20 1.441 -3.009 -3.326 1.00 0.00 H new ATOM 0 HA TRP A 20 3.117 -0.999 -2.084 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.157 -0.013 -2.447 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.311 -1.540 -2.601 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.798 -1.003 -1.347 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.479 -0.389 1.070 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.739 -0.066 0.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.166 0.534 3.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.067 0.727 2.817 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.111 1.053 4.310 1.00 0.00 H new ATOM 341 N LEU A 21 1.907 -3.314 -0.127 1.00 0.00 N ATOM 342 CA LEU A 21 2.123 -3.997 1.184 1.00 0.00 C ATOM 343 C LEU A 21 3.481 -4.716 1.200 1.00 0.00 C ATOM 344 O LEU A 21 4.136 -4.774 2.228 1.00 0.00 O ATOM 345 CB LEU A 21 0.999 -5.025 1.461 1.00 0.00 C ATOM 346 CG LEU A 21 -0.298 -4.371 1.994 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.002 -3.399 3.135 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.026 -3.613 0.888 1.00 0.00 C ATOM 0 H LEU A 21 1.142 -3.694 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 21 2.108 -3.234 1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.775 -5.567 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.354 -5.758 2.185 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.932 -5.178 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.928 -2.955 3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.482 -3.936 3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.666 -2.612 2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.934 -3.164 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.377 -2.830 0.496 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.288 -4.303 0.086 1.00 0.00 H new ATOM 360 N ARG A 22 3.898 -5.232 0.059 1.00 0.00 N ATOM 361 CA ARG A 22 5.231 -5.934 -0.067 1.00 0.00 C ATOM 362 C ARG A 22 6.342 -4.995 0.443 1.00 0.00 C ATOM 363 O ARG A 22 7.205 -5.413 1.196 1.00 0.00 O ATOM 364 CB ARG A 22 5.495 -6.305 -1.539 1.00 0.00 C ATOM 365 CG ARG A 22 5.912 -7.780 -1.652 1.00 0.00 C ATOM 366 CD ARG A 22 7.415 -7.928 -1.372 1.00 0.00 C ATOM 367 NE ARG A 22 8.203 -7.423 -2.540 1.00 0.00 N ATOM 368 CZ ARG A 22 8.603 -8.248 -3.475 1.00 0.00 C ATOM 369 NH1 ARG A 22 9.716 -8.923 -3.317 1.00 0.00 N ATOM 370 NH2 ARG A 22 7.892 -8.392 -4.565 1.00 0.00 N ATOM 0 H ARG A 22 3.361 -5.196 -0.808 1.00 0.00 H new ATOM 0 HA ARG A 22 5.220 -6.848 0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.598 -6.127 -2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.279 -5.666 -1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.342 -8.382 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.681 -8.156 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.683 -7.372 -0.474 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.657 -8.974 -1.184 1.00 0.00 H new ATOM 0 HE ARG A 22 8.430 -6.431 -2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.268 -8.805 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.030 -9.566 -4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.029 -7.862 -4.684 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.202 -9.034 -5.295 1.00 0.00 H new ATOM 384 N LYS A 23 6.283 -3.717 0.080 1.00 0.00 N ATOM 385 CA LYS A 23 7.280 -2.728 0.590 1.00 0.00 C ATOM 386 C LYS A 23 6.763 -2.255 1.961 1.00 0.00 C ATOM 387 O LYS A 23 7.009 -2.936 2.939 1.00 0.00 O ATOM 388 CB LYS A 23 7.434 -1.554 -0.401 1.00 0.00 C ATOM 389 CG LYS A 23 8.407 -1.936 -1.528 1.00 0.00 C ATOM 390 CD LYS A 23 7.628 -2.236 -2.817 1.00 0.00 C ATOM 391 CE LYS A 23 7.587 -3.750 -3.064 1.00 0.00 C ATOM 392 NZ LYS A 23 8.415 -4.097 -4.259 1.00 0.00 N ATOM 0 H LYS A 23 5.580 -3.330 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 23 8.270 -3.173 0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.463 -1.294 -0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.801 -0.672 0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.113 -1.124 -1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.991 -2.809 -1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.614 -1.844 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.099 -1.734 -3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.960 -4.280 -2.187 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.558 -4.074 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.138 -5.035 -4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.264 -3.387 -5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.420 -4.110 -3.993 1.00 0.00 H new ATOM 406 N LYS A 24 6.027 -1.131 2.060 1.00 0.00 N ATOM 407 CA LYS A 24 5.493 -0.667 3.402 1.00 0.00 C ATOM 408 C LYS A 24 6.658 -0.528 4.424 1.00 0.00 C ATOM 409 O LYS A 24 6.445 -0.730 5.595 1.00 0.00 O ATOM 410 CB LYS A 24 4.476 -1.736 3.884 1.00 0.00 C ATOM 411 CG LYS A 24 3.489 -1.146 4.900 1.00 0.00 C ATOM 412 CD LYS A 24 2.153 -1.904 4.807 1.00 0.00 C ATOM 413 CE LYS A 24 1.427 -1.876 6.160 1.00 0.00 C ATOM 414 NZ LYS A 24 1.155 -3.273 6.632 1.00 0.00 N ATOM 0 H LYS A 24 5.783 -0.531 1.272 1.00 0.00 H new ATOM 0 HA LYS A 24 5.013 0.308 3.313 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.928 -2.132 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.010 -2.572 4.335 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.896 -1.225 5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.334 -0.086 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.524 -1.452 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.333 -2.936 4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.034 -1.348 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.490 -1.327 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.270 -3.319 7.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.183 -3.542 6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.824 -3.929 6.180 1.00 0.00 H new ATOM 428 N LEU A 25 7.899 -0.258 3.967 1.00 0.00 N ATOM 429 CA LEU A 25 9.118 -0.212 4.882 1.00 0.00 C ATOM 430 C LEU A 25 9.233 -1.594 5.587 1.00 0.00 C ATOM 431 O LEU A 25 9.491 -1.701 6.777 1.00 0.00 O ATOM 432 CB LEU A 25 9.073 1.023 5.849 1.00 0.00 C ATOM 433 CG LEU A 25 8.240 0.796 7.134 1.00 0.00 C ATOM 434 CD1 LEU A 25 9.122 1.015 8.366 1.00 0.00 C ATOM 435 CD2 LEU A 25 7.074 1.792 7.173 1.00 0.00 C ATOM 0 H LEU A 25 8.109 -0.067 2.987 1.00 0.00 H new ATOM 0 HA LEU A 25 10.033 -0.052 4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.092 1.285 6.132 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.663 1.877 5.310 1.00 0.00 H new ATOM 0 HG LEU A 25 7.855 -0.224 7.134 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.533 0.854 9.269 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.955 0.312 8.347 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.507 2.035 8.361 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.488 1.631 8.078 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.464 2.810 7.169 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.440 1.644 6.299 1.00 0.00 H new ATOM 447 N GLN A 26 8.968 -2.666 4.812 1.00 0.00 N ATOM 448 CA GLN A 26 8.942 -4.075 5.346 1.00 0.00 C ATOM 449 C GLN A 26 7.879 -4.155 6.490 1.00 0.00 C ATOM 450 O GLN A 26 7.933 -5.020 7.345 1.00 0.00 O ATOM 451 CB GLN A 26 10.355 -4.452 5.819 1.00 0.00 C ATOM 452 CG GLN A 26 10.452 -5.962 6.098 1.00 0.00 C ATOM 453 CD GLN A 26 11.049 -6.191 7.494 1.00 0.00 C ATOM 454 OE1 GLN A 26 10.328 -6.307 8.462 1.00 0.00 O ATOM 455 NE2 GLN A 26 12.345 -6.262 7.642 1.00 0.00 N ATOM 0 H GLN A 26 8.767 -2.600 3.814 1.00 0.00 H new ATOM 0 HA GLN A 26 8.654 -4.792 4.577 1.00 0.00 H new ATOM 0 HB2 GLN A 26 11.085 -4.170 5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.602 -3.894 6.722 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.464 -6.418 6.035 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.074 -6.442 5.342 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.957 -6.165 6.832 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.745 -6.414 8.568 1.00 0.00 H new ATOM 464 N ASP A 27 6.915 -3.213 6.467 1.00 0.00 N ATOM 465 CA ASP A 27 5.806 -3.064 7.462 1.00 0.00 C ATOM 466 C ASP A 27 6.269 -3.375 8.920 1.00 0.00 C ATOM 467 O ASP A 27 5.510 -3.857 9.746 1.00 0.00 O ATOM 468 CB ASP A 27 4.589 -3.868 6.925 1.00 0.00 C ATOM 469 CG ASP A 27 4.367 -5.210 7.640 1.00 0.00 C ATOM 470 OD1 ASP A 27 5.188 -6.095 7.472 1.00 0.00 O ATOM 471 OD2 ASP A 27 3.365 -5.332 8.325 1.00 0.00 O ATOM 0 H ASP A 27 6.876 -2.505 5.734 1.00 0.00 H new ATOM 0 HA ASP A 27 5.483 -2.027 7.559 1.00 0.00 H new ATOM 0 HB2 ASP A 27 3.690 -3.260 7.027 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.729 -4.053 5.860 1.00 0.00 H new ATOM 476 N VAL A 28 7.537 -3.051 9.234 1.00 0.00 N ATOM 477 CA VAL A 28 8.124 -3.288 10.617 1.00 0.00 C ATOM 478 C VAL A 28 7.848 -4.748 11.098 1.00 0.00 C ATOM 479 O VAL A 28 7.678 -5.008 12.282 1.00 0.00 O ATOM 480 CB VAL A 28 7.539 -2.270 11.621 1.00 0.00 C ATOM 481 CG1 VAL A 28 8.364 -2.276 12.919 1.00 0.00 C ATOM 482 CG2 VAL A 28 7.572 -0.855 11.024 1.00 0.00 C ATOM 0 H VAL A 28 8.189 -2.627 8.574 1.00 0.00 H new ATOM 0 HA VAL A 28 9.204 -3.150 10.561 1.00 0.00 H new ATOM 0 HB VAL A 28 6.509 -2.554 11.835 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.944 -1.555 13.620 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.338 -3.271 13.362 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.396 -2.006 12.695 1.00 0.00 H new ATOM 0 HG21 VAL A 28 7.157 -0.147 11.742 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.602 -0.580 10.797 1.00 0.00 H new ATOM 0 HG23 VAL A 28 6.981 -0.832 10.109 1.00 0.00 H new ATOM 492 N HIS A 29 7.814 -5.697 10.179 1.00 0.00 N ATOM 493 CA HIS A 29 7.559 -7.136 10.544 1.00 0.00 C ATOM 494 C HIS A 29 8.743 -7.721 11.350 1.00 0.00 C ATOM 495 O HIS A 29 8.555 -8.644 12.128 1.00 0.00 O ATOM 496 CB HIS A 29 7.351 -7.962 9.263 1.00 0.00 C ATOM 497 CG HIS A 29 6.194 -8.907 9.455 1.00 0.00 C ATOM 498 ND1 HIS A 29 6.376 -10.247 9.757 1.00 0.00 N ATOM 499 CD2 HIS A 29 4.835 -8.718 9.396 1.00 0.00 C ATOM 500 CE1 HIS A 29 5.156 -10.808 9.866 1.00 0.00 C ATOM 501 NE2 HIS A 29 4.182 -9.918 9.655 1.00 0.00 N ATOM 0 H HIS A 29 7.954 -5.532 9.182 1.00 0.00 H new ATOM 0 HA HIS A 29 6.664 -7.181 11.164 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.157 -7.300 8.419 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.256 -8.522 9.028 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.347 -7.779 9.181 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.986 -11.850 10.096 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.176 -10.083 9.679 1.00 0.00 H new ATOM 509 N ASN A 30 9.947 -7.190 11.178 1.00 0.00 N ATOM 510 CA ASN A 30 11.133 -7.702 11.933 1.00 0.00 C ATOM 511 C ASN A 30 11.566 -6.634 12.959 1.00 0.00 C ATOM 512 O ASN A 30 12.448 -5.826 12.703 1.00 0.00 O ATOM 513 CB ASN A 30 12.271 -8.010 10.941 1.00 0.00 C ATOM 514 CG ASN A 30 13.351 -8.856 11.627 1.00 0.00 C ATOM 515 OD1 ASN A 30 13.234 -10.061 11.704 1.00 0.00 O ATOM 516 ND2 ASN A 30 14.405 -8.274 12.134 1.00 0.00 N ATOM 0 H ASN A 30 10.148 -6.420 10.541 1.00 0.00 H new ATOM 0 HA ASN A 30 10.884 -8.620 12.465 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.876 -8.542 10.076 1.00 0.00 H new ATOM 0 HB3 ASN A 30 12.705 -7.080 10.573 1.00 0.00 H new ATOM 0 HD21 ASN A 30 15.125 -8.832 12.592 1.00 0.00 H new ATOM 0 HD22 ASN A 30 14.508 -7.261 12.072 1.00 0.00 H new ATOM 523 N PHE A 31 10.929 -6.625 14.117 1.00 0.00 N ATOM 524 CA PHE A 31 11.269 -5.619 15.176 1.00 0.00 C ATOM 525 C PHE A 31 11.027 -6.224 16.571 1.00 0.00 C ATOM 526 O PHE A 31 9.895 -6.487 16.955 1.00 0.00 O ATOM 527 CB PHE A 31 10.397 -4.366 14.985 1.00 0.00 C ATOM 528 CG PHE A 31 11.010 -3.198 15.730 1.00 0.00 C ATOM 529 CD1 PHE A 31 12.017 -2.433 15.128 1.00 0.00 C ATOM 530 CD2 PHE A 31 10.572 -2.885 17.023 1.00 0.00 C ATOM 531 CE1 PHE A 31 12.586 -1.359 15.819 1.00 0.00 C ATOM 532 CE2 PHE A 31 11.141 -1.810 17.713 1.00 0.00 C ATOM 533 CZ PHE A 31 12.147 -1.046 17.111 1.00 0.00 C ATOM 0 H PHE A 31 10.186 -7.276 14.370 1.00 0.00 H new ATOM 0 HA PHE A 31 12.320 -5.343 15.092 1.00 0.00 H new ATOM 0 HB2 PHE A 31 10.312 -4.129 13.925 1.00 0.00 H new ATOM 0 HB3 PHE A 31 9.388 -4.554 15.352 1.00 0.00 H new ATOM 0 HD1 PHE A 31 12.354 -2.673 14.130 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.795 -3.474 17.487 1.00 0.00 H new ATOM 0 HE1 PHE A 31 13.364 -0.771 15.356 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.804 -1.569 18.710 1.00 0.00 H new ATOM 0 HZ PHE A 31 12.585 -0.215 17.643 1.00 0.00 H new ATOM 543 N VAL A 32 12.089 -6.441 17.327 1.00 0.00 N ATOM 544 CA VAL A 32 11.959 -7.022 18.707 1.00 0.00 C ATOM 545 C VAL A 32 12.802 -6.167 19.682 1.00 0.00 C ATOM 546 O VAL A 32 13.893 -6.549 20.085 1.00 0.00 O ATOM 547 CB VAL A 32 12.431 -8.502 18.712 1.00 0.00 C ATOM 548 CG1 VAL A 32 12.135 -9.141 20.075 1.00 0.00 C ATOM 549 CG2 VAL A 32 11.693 -9.300 17.625 1.00 0.00 C ATOM 0 H VAL A 32 13.047 -6.237 17.041 1.00 0.00 H new ATOM 0 HA VAL A 32 10.916 -7.007 19.024 1.00 0.00 H new ATOM 0 HB VAL A 32 13.503 -8.521 18.517 1.00 0.00 H new ATOM 0 HG11 VAL A 32 12.469 -10.179 20.071 1.00 0.00 H new ATOM 0 HG12 VAL A 32 12.663 -8.593 20.856 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.063 -9.106 20.268 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.033 -10.335 17.640 1.00 0.00 H new ATOM 0 HG22 VAL A 32 10.620 -9.268 17.815 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.901 -8.863 16.648 1.00 0.00 H new ATOM 559 N ALA A 33 12.293 -5.003 20.052 1.00 0.00 N ATOM 560 CA ALA A 33 13.036 -4.101 20.994 1.00 0.00 C ATOM 561 C ALA A 33 12.629 -4.439 22.441 1.00 0.00 C ATOM 562 O ALA A 33 11.611 -3.976 22.937 1.00 0.00 O ATOM 563 CB ALA A 33 12.711 -2.634 20.673 1.00 0.00 C ATOM 0 H ALA A 33 11.392 -4.643 19.738 1.00 0.00 H new ATOM 0 HA ALA A 33 14.110 -4.250 20.880 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.252 -1.983 21.359 1.00 0.00 H new ATOM 0 HB2 ALA A 33 13.010 -2.411 19.649 1.00 0.00 H new ATOM 0 HB3 ALA A 33 11.640 -2.466 20.783 1.00 0.00 H new ATOM 569 N LEU A 34 13.419 -5.264 23.107 1.00 0.00 N ATOM 570 CA LEU A 34 13.108 -5.672 24.522 1.00 0.00 C ATOM 571 C LEU A 34 14.355 -5.485 25.409 1.00 0.00 C ATOM 572 O LEU A 34 14.231 -4.829 26.429 1.00 0.00 O ATOM 573 CB LEU A 34 12.664 -7.147 24.548 1.00 0.00 C ATOM 574 CG LEU A 34 11.281 -7.298 23.893 1.00 0.00 C ATOM 575 CD1 LEU A 34 11.092 -8.741 23.422 1.00 0.00 C ATOM 576 CD2 LEU A 34 10.185 -6.947 24.906 1.00 0.00 C ATOM 577 OXT LEU A 34 15.412 -5.999 25.057 1.00 0.00 O ATOM 0 H LEU A 34 14.272 -5.673 22.725 1.00 0.00 H new ATOM 0 HA LEU A 34 12.303 -5.046 24.907 1.00 0.00 H new ATOM 0 HB2 LEU A 34 13.393 -7.763 24.021 1.00 0.00 H new ATOM 0 HB3 LEU A 34 12.628 -7.505 25.577 1.00 0.00 H new ATOM 0 HG LEU A 34 11.214 -6.623 23.040 1.00 0.00 H new ATOM 0 HD11 LEU A 34 10.111 -8.847 22.958 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.866 -8.991 22.696 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.164 -9.415 24.276 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.207 -7.056 24.437 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.253 -7.618 25.763 1.00 0.00 H new ATOM 0 HD23 LEU A 34 10.315 -5.918 25.240 1.00 0.00 H new TER 589 LEU A 34