USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 26 LYS NZ :NH3+ -174:sc= 0.406 (180deg=0) USER MOD Set 1.2: A 29 GLN : amide:sc= -0.182 K(o=0.22,f=-3.2) USER MOD Single : A 1 SER N :NH3+ 160:sc= 0.244 (180deg=0.126) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 MET CE :methyl -162:sc= -0.847 (180deg=-1.23) USER MOD Single : A 9 HIS : no HD1:sc= -0.854 X(o=-0.85,f=-0.36) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0.305 (180deg=0.219) USER MOD Single : A 14 HIS : no HE2:sc= 0.128 K(o=0.13,f=-0.59) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -168:sc= -0.185 (180deg=-0.51) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.999 -11.339 -6.644 1.00 0.00 N ATOM 2 CA SER A 1 19.334 -10.563 -7.743 1.00 0.00 C ATOM 3 C SER A 1 18.407 -11.487 -8.551 1.00 0.00 C ATOM 4 O SER A 1 18.796 -12.587 -8.913 1.00 0.00 O ATOM 5 CB SER A 1 20.393 -9.963 -8.679 1.00 0.00 C ATOM 6 OG SER A 1 21.092 -8.928 -7.996 1.00 0.00 O ATOM 0 H1 SER A 1 20.849 -10.831 -6.326 1.00 0.00 H new ATOM 0 H2 SER A 1 19.340 -11.445 -5.846 1.00 0.00 H new ATOM 0 H3 SER A 1 20.269 -12.279 -6.997 1.00 0.00 H new ATOM 0 HA SER A 1 18.748 -9.759 -7.298 1.00 0.00 H new ATOM 0 HB2 SER A 1 21.090 -10.737 -9.002 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.919 -9.566 -9.577 1.00 0.00 H new ATOM 0 HG SER A 1 21.770 -8.544 -8.590 1.00 0.00 H new ATOM 14 N VAL A 2 17.188 -11.032 -8.825 1.00 0.00 N ATOM 15 CA VAL A 2 16.156 -11.824 -9.613 1.00 0.00 C ATOM 16 C VAL A 2 15.550 -12.965 -8.757 1.00 0.00 C ATOM 17 O VAL A 2 14.346 -13.044 -8.627 1.00 0.00 O ATOM 18 CB VAL A 2 16.751 -12.399 -10.926 1.00 0.00 C ATOM 19 CG1 VAL A 2 15.636 -13.039 -11.767 1.00 0.00 C ATOM 20 CG2 VAL A 2 17.407 -11.276 -11.744 1.00 0.00 C ATOM 0 H VAL A 2 16.856 -10.115 -8.525 1.00 0.00 H new ATOM 0 HA VAL A 2 15.360 -11.129 -9.879 1.00 0.00 H new ATOM 0 HB VAL A 2 17.499 -13.150 -10.670 1.00 0.00 H new ATOM 0 HG11 VAL A 2 16.060 -13.441 -12.687 1.00 0.00 H new ATOM 0 HG12 VAL A 2 15.170 -13.845 -11.200 1.00 0.00 H new ATOM 0 HG13 VAL A 2 14.887 -12.286 -12.011 1.00 0.00 H new ATOM 0 HG21 VAL A 2 17.821 -11.690 -12.663 1.00 0.00 H new ATOM 0 HG22 VAL A 2 16.660 -10.521 -11.990 1.00 0.00 H new ATOM 0 HG23 VAL A 2 18.206 -10.819 -11.160 1.00 0.00 H new ATOM 30 N SER A 3 16.366 -13.849 -8.200 1.00 0.00 N ATOM 31 CA SER A 3 15.847 -15.003 -7.368 1.00 0.00 C ATOM 32 C SER A 3 14.917 -14.522 -6.230 1.00 0.00 C ATOM 33 O SER A 3 13.838 -15.067 -6.052 1.00 0.00 O ATOM 34 CB SER A 3 17.031 -15.782 -6.769 1.00 0.00 C ATOM 35 OG SER A 3 17.940 -14.879 -6.139 1.00 0.00 O ATOM 0 H SER A 3 17.382 -13.819 -8.288 1.00 0.00 H new ATOM 0 HA SER A 3 15.265 -15.649 -8.025 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.668 -16.511 -6.044 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.544 -16.340 -7.553 1.00 0.00 H new ATOM 0 HG SER A 3 18.690 -15.382 -5.759 1.00 0.00 H new ATOM 41 N GLU A 4 15.329 -13.520 -5.465 1.00 0.00 N ATOM 42 CA GLU A 4 14.477 -13.002 -4.327 1.00 0.00 C ATOM 43 C GLU A 4 13.137 -12.408 -4.838 1.00 0.00 C ATOM 44 O GLU A 4 12.120 -12.549 -4.180 1.00 0.00 O ATOM 45 CB GLU A 4 15.274 -11.960 -3.493 1.00 0.00 C ATOM 46 CG GLU A 4 15.310 -10.558 -4.155 1.00 0.00 C ATOM 47 CD GLU A 4 16.175 -10.567 -5.427 1.00 0.00 C ATOM 48 OE1 GLU A 4 17.346 -10.897 -5.331 1.00 0.00 O ATOM 49 OE2 GLU A 4 15.647 -10.248 -6.477 1.00 0.00 O ATOM 0 H GLU A 4 16.221 -13.039 -5.582 1.00 0.00 H new ATOM 0 HA GLU A 4 14.225 -13.844 -3.682 1.00 0.00 H new ATOM 0 HB2 GLU A 4 14.828 -11.877 -2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 4 16.294 -12.317 -3.354 1.00 0.00 H new ATOM 0 HG2 GLU A 4 14.296 -10.244 -4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 4 15.706 -9.829 -3.448 1.00 0.00 H new ATOM 56 N ILE A 5 13.126 -11.763 -6.000 1.00 0.00 N ATOM 57 CA ILE A 5 11.850 -11.178 -6.548 1.00 0.00 C ATOM 58 C ILE A 5 11.043 -12.258 -7.317 1.00 0.00 C ATOM 59 O ILE A 5 9.841 -12.125 -7.460 1.00 0.00 O ATOM 60 CB ILE A 5 12.166 -9.943 -7.439 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.873 -9.163 -7.746 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.828 -10.361 -8.761 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.427 -8.374 -6.509 1.00 0.00 C ATOM 0 H ILE A 5 13.948 -11.620 -6.587 1.00 0.00 H new ATOM 0 HA ILE A 5 11.228 -10.837 -5.721 1.00 0.00 H new ATOM 0 HB ILE A 5 12.859 -9.308 -6.887 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.039 -8.482 -8.581 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.086 -9.853 -8.050 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.036 -9.474 -9.360 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.761 -10.884 -8.551 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.158 -11.022 -9.311 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.512 -7.826 -6.737 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.242 -9.063 -5.685 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.210 -7.671 -6.224 1.00 0.00 H new ATOM 75 N GLN A 6 11.682 -13.331 -7.786 1.00 0.00 N ATOM 76 CA GLN A 6 10.941 -14.428 -8.512 1.00 0.00 C ATOM 77 C GLN A 6 9.935 -15.069 -7.537 1.00 0.00 C ATOM 78 O GLN A 6 8.757 -15.172 -7.840 1.00 0.00 O ATOM 79 CB GLN A 6 11.930 -15.496 -9.013 1.00 0.00 C ATOM 80 CG GLN A 6 12.664 -14.987 -10.262 1.00 0.00 C ATOM 81 CD GLN A 6 11.966 -15.504 -11.525 1.00 0.00 C ATOM 82 OE1 GLN A 6 12.325 -16.539 -12.047 1.00 0.00 O ATOM 83 NE2 GLN A 6 10.979 -14.824 -12.044 1.00 0.00 N ATOM 0 H GLN A 6 12.686 -13.486 -7.693 1.00 0.00 H new ATOM 0 HA GLN A 6 10.417 -14.010 -9.372 1.00 0.00 H new ATOM 0 HB2 GLN A 6 12.650 -15.733 -8.229 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.396 -16.418 -9.245 1.00 0.00 H new ATOM 0 HG2 GLN A 6 12.681 -13.897 -10.266 1.00 0.00 H new ATOM 0 HG3 GLN A 6 13.701 -15.322 -10.246 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.674 -13.954 -11.608 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.513 -15.163 -12.885 1.00 0.00 H new ATOM 92 N LEU A 7 10.394 -15.455 -6.349 1.00 0.00 N ATOM 93 CA LEU A 7 9.471 -16.043 -5.310 1.00 0.00 C ATOM 94 C LEU A 7 8.505 -14.945 -4.800 1.00 0.00 C ATOM 95 O LEU A 7 7.347 -15.220 -4.529 1.00 0.00 O ATOM 96 CB LEU A 7 10.278 -16.646 -4.131 1.00 0.00 C ATOM 97 CG LEU A 7 11.230 -15.607 -3.496 1.00 0.00 C ATOM 98 CD1 LEU A 7 10.673 -15.141 -2.148 1.00 0.00 C ATOM 99 CD2 LEU A 7 12.608 -16.239 -3.278 1.00 0.00 C ATOM 0 H LEU A 7 11.370 -15.385 -6.061 1.00 0.00 H new ATOM 0 HA LEU A 7 8.894 -16.848 -5.765 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.590 -17.019 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.856 -17.500 -4.485 1.00 0.00 H new ATOM 0 HG LEU A 7 11.318 -14.752 -4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.350 -14.409 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.694 -14.686 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.578 -15.996 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 7 13.278 -15.505 -2.830 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.513 -17.097 -2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.014 -16.565 -4.235 1.00 0.00 H new ATOM 111 N MET A 8 8.972 -13.698 -4.706 1.00 0.00 N ATOM 112 CA MET A 8 8.093 -12.560 -4.258 1.00 0.00 C ATOM 113 C MET A 8 6.969 -12.324 -5.291 1.00 0.00 C ATOM 114 O MET A 8 5.873 -11.946 -4.927 1.00 0.00 O ATOM 115 CB MET A 8 8.938 -11.281 -4.116 1.00 0.00 C ATOM 116 CG MET A 8 8.311 -10.350 -3.069 1.00 0.00 C ATOM 117 SD MET A 8 9.280 -10.413 -1.538 1.00 0.00 S ATOM 118 CE MET A 8 8.700 -12.025 -0.949 1.00 0.00 C ATOM 0 H MET A 8 9.932 -13.430 -4.924 1.00 0.00 H new ATOM 0 HA MET A 8 7.647 -12.811 -3.296 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.956 -11.539 -3.822 1.00 0.00 H new ATOM 0 HB3 MET A 8 9.003 -10.770 -5.077 1.00 0.00 H new ATOM 0 HG2 MET A 8 8.279 -9.329 -3.449 1.00 0.00 H new ATOM 0 HG3 MET A 8 7.282 -10.649 -2.872 1.00 0.00 H new ATOM 0 HE1 MET A 8 8.916 -12.123 0.115 1.00 0.00 H new ATOM 0 HE2 MET A 8 7.625 -12.106 -1.110 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.210 -12.817 -1.497 1.00 0.00 H new ATOM 128 N HIS A 9 7.237 -12.565 -6.572 1.00 0.00 N ATOM 129 CA HIS A 9 6.202 -12.388 -7.653 1.00 0.00 C ATOM 130 C HIS A 9 4.964 -13.269 -7.358 1.00 0.00 C ATOM 131 O HIS A 9 3.844 -12.863 -7.621 1.00 0.00 O ATOM 132 CB HIS A 9 6.808 -12.800 -9.007 1.00 0.00 C ATOM 133 CG HIS A 9 6.223 -11.967 -10.118 1.00 0.00 C ATOM 134 ND1 HIS A 9 7.006 -11.151 -10.918 1.00 0.00 N ATOM 135 CD2 HIS A 9 4.937 -11.823 -10.582 1.00 0.00 C ATOM 136 CE1 HIS A 9 6.192 -10.560 -11.814 1.00 0.00 C ATOM 137 NE2 HIS A 9 4.921 -10.934 -11.652 1.00 0.00 N ATOM 0 H HIS A 9 8.146 -12.881 -6.911 1.00 0.00 H new ATOM 0 HA HIS A 9 5.895 -11.343 -7.684 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.891 -12.675 -8.981 1.00 0.00 H new ATOM 0 HB3 HIS A 9 6.613 -13.856 -9.194 1.00 0.00 H new ATOM 0 HD2 HIS A 9 4.070 -12.324 -10.177 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.527 -9.867 -12.572 1.00 0.00 H new ATOM 0 HE2 HIS A 9 4.112 -10.633 -12.196 1.00 0.00 H new ATOM 145 N ASN A 10 5.165 -14.460 -6.801 1.00 0.00 N ATOM 146 CA ASN A 10 4.014 -15.373 -6.467 1.00 0.00 C ATOM 147 C ASN A 10 3.557 -15.117 -5.005 1.00 0.00 C ATOM 148 O ASN A 10 3.431 -16.036 -4.206 1.00 0.00 O ATOM 149 CB ASN A 10 4.461 -16.841 -6.646 1.00 0.00 C ATOM 150 CG ASN A 10 4.932 -17.077 -8.089 1.00 0.00 C ATOM 151 OD1 ASN A 10 4.140 -17.394 -8.952 1.00 0.00 O ATOM 152 ND2 ASN A 10 6.197 -16.934 -8.391 1.00 0.00 N ATOM 0 H ASN A 10 6.084 -14.833 -6.565 1.00 0.00 H new ATOM 0 HA ASN A 10 3.175 -15.175 -7.134 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.267 -17.071 -5.950 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.635 -17.512 -6.410 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.513 -17.089 -9.348 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.867 -16.668 -7.669 1.00 0.00 H new ATOM 159 N LEU A 11 3.305 -13.859 -4.663 1.00 0.00 N ATOM 160 CA LEU A 11 2.857 -13.477 -3.273 1.00 0.00 C ATOM 161 C LEU A 11 2.573 -11.960 -3.237 1.00 0.00 C ATOM 162 O LEU A 11 1.485 -11.533 -2.892 1.00 0.00 O ATOM 163 CB LEU A 11 3.962 -13.814 -2.246 1.00 0.00 C ATOM 164 CG LEU A 11 3.434 -14.826 -1.220 1.00 0.00 C ATOM 165 CD1 LEU A 11 4.595 -15.669 -0.686 1.00 0.00 C ATOM 166 CD2 LEU A 11 2.769 -14.082 -0.055 1.00 0.00 C ATOM 0 H LEU A 11 3.394 -13.070 -5.304 1.00 0.00 H new ATOM 0 HA LEU A 11 1.955 -14.034 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.833 -14.223 -2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.288 -12.906 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 11 2.702 -15.475 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.218 -16.387 0.042 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.067 -16.203 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.328 -15.018 -0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.395 -14.804 0.672 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.499 -13.430 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.940 -13.484 -0.432 1.00 0.00 H new ATOM 178 N GLY A 12 3.558 -11.160 -3.605 1.00 0.00 N ATOM 179 CA GLY A 12 3.410 -9.668 -3.626 1.00 0.00 C ATOM 180 C GLY A 12 4.591 -9.078 -4.406 1.00 0.00 C ATOM 181 O GLY A 12 5.637 -8.823 -3.836 1.00 0.00 O ATOM 0 H GLY A 12 4.477 -11.492 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.467 -9.387 -4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.391 -9.274 -2.610 1.00 0.00 H new ATOM 185 N LYS A 13 4.432 -8.896 -5.711 1.00 0.00 N ATOM 186 CA LYS A 13 5.544 -8.351 -6.576 1.00 0.00 C ATOM 187 C LYS A 13 5.936 -6.928 -6.121 1.00 0.00 C ATOM 188 O LYS A 13 5.299 -5.951 -6.491 1.00 0.00 O ATOM 189 CB LYS A 13 5.087 -8.328 -8.051 1.00 0.00 C ATOM 190 CG LYS A 13 6.291 -8.518 -8.995 1.00 0.00 C ATOM 191 CD LYS A 13 7.160 -7.245 -9.054 1.00 0.00 C ATOM 192 CE LYS A 13 6.396 -6.094 -9.735 1.00 0.00 C ATOM 193 NZ LYS A 13 6.604 -4.825 -8.973 1.00 0.00 N ATOM 0 H LYS A 13 3.570 -9.105 -6.215 1.00 0.00 H new ATOM 0 HA LYS A 13 6.417 -8.996 -6.477 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.355 -9.117 -8.223 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.592 -7.382 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.895 -9.358 -8.653 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.936 -8.766 -9.995 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.449 -6.949 -8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.080 -7.452 -9.602 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.742 -5.973 -10.761 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.333 -6.330 -9.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.186 -4.031 -9.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.148 -4.901 -8.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.623 -4.659 -8.847 1.00 0.00 H new ATOM 207 N HIS A 14 6.990 -6.827 -5.315 1.00 0.00 N ATOM 208 CA HIS A 14 7.487 -5.502 -4.790 1.00 0.00 C ATOM 209 C HIS A 14 6.322 -4.654 -4.202 1.00 0.00 C ATOM 210 O HIS A 14 6.264 -3.444 -4.384 1.00 0.00 O ATOM 211 CB HIS A 14 8.203 -4.746 -5.927 1.00 0.00 C ATOM 212 CG HIS A 14 9.180 -3.761 -5.340 1.00 0.00 C ATOM 213 ND1 HIS A 14 8.922 -2.400 -5.302 1.00 0.00 N ATOM 214 CD2 HIS A 14 10.406 -3.926 -4.748 1.00 0.00 C ATOM 215 CE1 HIS A 14 9.969 -1.806 -4.703 1.00 0.00 C ATOM 216 NE2 HIS A 14 10.903 -2.692 -4.346 1.00 0.00 N ATOM 0 H HIS A 14 7.533 -7.629 -4.996 1.00 0.00 H new ATOM 0 HA HIS A 14 8.191 -5.683 -3.978 1.00 0.00 H new ATOM 0 HB2 HIS A 14 8.726 -5.451 -6.574 1.00 0.00 H new ATOM 0 HB3 HIS A 14 7.474 -4.225 -6.547 1.00 0.00 H new ATOM 0 HD1 HIS A 14 8.090 -1.934 -5.663 1.00 0.00 H new ATOM 0 HD2 HIS A 14 10.909 -4.872 -4.614 1.00 0.00 H new ATOM 0 HE1 HIS A 14 10.046 -0.742 -4.531 1.00 0.00 H new ATOM 224 N LEU A 15 5.401 -5.286 -3.488 1.00 0.00 N ATOM 225 CA LEU A 15 4.255 -4.532 -2.884 1.00 0.00 C ATOM 226 C LEU A 15 4.604 -4.196 -1.426 1.00 0.00 C ATOM 227 O LEU A 15 4.084 -4.774 -0.481 1.00 0.00 O ATOM 228 CB LEU A 15 2.966 -5.365 -2.991 1.00 0.00 C ATOM 229 CG LEU A 15 2.405 -5.256 -4.417 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.258 -6.245 -4.591 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.886 -3.835 -4.675 1.00 0.00 C ATOM 0 H LEU A 15 5.401 -6.289 -3.303 1.00 0.00 H new ATOM 0 HA LEU A 15 4.081 -3.600 -3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.172 -6.407 -2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.229 -5.010 -2.270 1.00 0.00 H new ATOM 0 HG LEU A 15 3.201 -5.482 -5.126 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.861 -6.167 -5.603 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.622 -7.258 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.470 -6.018 -3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.491 -3.770 -5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.095 -3.601 -3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.703 -3.123 -4.558 1.00 0.00 H new ATOM 243 N ASN A 16 5.506 -3.253 -1.265 1.00 0.00 N ATOM 244 CA ASN A 16 5.968 -2.814 0.099 1.00 0.00 C ATOM 245 C ASN A 16 5.354 -1.439 0.414 1.00 0.00 C ATOM 246 O ASN A 16 4.772 -1.245 1.467 1.00 0.00 O ATOM 247 CB ASN A 16 7.509 -2.716 0.123 1.00 0.00 C ATOM 248 CG ASN A 16 8.136 -3.987 -0.478 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.529 -3.994 -1.628 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.239 -5.066 0.249 1.00 0.00 N ATOM 0 H ASN A 16 5.952 -2.758 -2.037 1.00 0.00 H new ATOM 0 HA ASN A 16 5.650 -3.540 0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.833 -1.841 -0.441 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.855 -2.581 1.148 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.648 -5.912 -0.148 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.910 -5.064 1.215 1.00 0.00 H new ATOM 257 N SER A 17 5.465 -0.499 -0.510 1.00 0.00 N ATOM 258 CA SER A 17 4.875 0.866 -0.312 1.00 0.00 C ATOM 259 C SER A 17 4.674 1.533 -1.683 1.00 0.00 C ATOM 260 O SER A 17 5.384 1.222 -2.629 1.00 0.00 O ATOM 261 CB SER A 17 5.796 1.723 0.566 1.00 0.00 C ATOM 262 OG SER A 17 5.125 2.021 1.785 1.00 0.00 O ATOM 0 H SER A 17 5.946 -0.627 -1.400 1.00 0.00 H new ATOM 0 HA SER A 17 3.913 0.774 0.191 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.726 1.191 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.062 2.644 0.047 1.00 0.00 H new ATOM 0 HG SER A 17 5.707 2.567 2.354 1.00 0.00 H new ATOM 268 N MET A 18 3.684 2.417 -1.795 1.00 0.00 N ATOM 269 CA MET A 18 3.348 3.111 -3.103 1.00 0.00 C ATOM 270 C MET A 18 2.632 2.091 -4.015 1.00 0.00 C ATOM 271 O MET A 18 1.453 2.225 -4.284 1.00 0.00 O ATOM 272 CB MET A 18 4.605 3.686 -3.792 1.00 0.00 C ATOM 273 CG MET A 18 4.241 4.971 -4.549 1.00 0.00 C ATOM 274 SD MET A 18 4.687 6.414 -3.546 1.00 0.00 S ATOM 275 CE MET A 18 3.022 6.828 -2.969 1.00 0.00 C ATOM 0 H MET A 18 3.084 2.690 -1.016 1.00 0.00 H new ATOM 0 HA MET A 18 2.696 3.961 -2.903 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.374 3.896 -3.049 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.021 2.952 -4.482 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.765 5.003 -5.504 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.174 4.985 -4.770 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.033 7.814 -2.505 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.334 6.832 -3.815 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.695 6.087 -2.239 1.00 0.00 H new ATOM 285 N GLU A 19 3.330 1.044 -4.435 1.00 0.00 N ATOM 286 CA GLU A 19 2.709 -0.038 -5.273 1.00 0.00 C ATOM 287 C GLU A 19 1.530 -0.678 -4.510 1.00 0.00 C ATOM 288 O GLU A 19 0.549 -1.062 -5.118 1.00 0.00 O ATOM 289 CB GLU A 19 3.756 -1.129 -5.557 1.00 0.00 C ATOM 290 CG GLU A 19 4.582 -0.767 -6.798 1.00 0.00 C ATOM 291 CD GLU A 19 5.309 -2.018 -7.316 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.640 -2.911 -7.817 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.522 -2.064 -7.204 1.00 0.00 O ATOM 0 H GLU A 19 4.318 0.898 -4.225 1.00 0.00 H new ATOM 0 HA GLU A 19 2.354 0.397 -6.207 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.414 -1.244 -4.695 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.260 -2.087 -5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.932 -0.364 -7.575 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.305 0.011 -6.552 1.00 0.00 H new ATOM 300 N ARG A 20 1.638 -0.811 -3.189 1.00 0.00 N ATOM 301 CA ARG A 20 0.542 -1.454 -2.381 1.00 0.00 C ATOM 302 C ARG A 20 -0.368 -0.449 -1.678 1.00 0.00 C ATOM 303 O ARG A 20 -1.531 -0.745 -1.496 1.00 0.00 O ATOM 304 CB ARG A 20 1.145 -2.439 -1.357 1.00 0.00 C ATOM 305 CG ARG A 20 2.145 -1.739 -0.421 1.00 0.00 C ATOM 306 CD ARG A 20 1.746 -1.988 1.038 1.00 0.00 C ATOM 307 NE ARG A 20 1.031 -0.788 1.572 1.00 0.00 N ATOM 308 CZ ARG A 20 1.664 0.076 2.324 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.764 -0.132 3.615 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.193 1.143 1.782 1.00 0.00 N ATOM 0 H ARG A 20 2.442 -0.499 -2.644 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.088 -1.993 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.345 -2.887 -0.767 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.646 -3.251 -1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.152 -2.115 -0.602 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.162 -0.669 -0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.104 -2.867 1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.632 -2.193 1.638 1.00 0.00 H new ATOM 0 HE ARG A 20 0.046 -0.642 1.349 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.349 -0.966 4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.257 0.540 4.203 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.111 1.299 0.777 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.687 1.819 2.364 1.00 0.00 H new ATOM 324 N VAL A 21 0.108 0.720 -1.304 1.00 0.00 N ATOM 325 CA VAL A 21 -0.809 1.723 -0.648 1.00 0.00 C ATOM 326 C VAL A 21 -1.934 2.081 -1.659 1.00 0.00 C ATOM 327 O VAL A 21 -3.095 2.092 -1.302 1.00 0.00 O ATOM 328 CB VAL A 21 -0.011 2.978 -0.227 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.643 3.609 -1.448 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.938 4.000 0.446 1.00 0.00 C ATOM 0 H VAL A 21 1.075 1.022 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.253 1.304 0.255 1.00 0.00 H new ATOM 0 HB VAL A 21 0.760 2.678 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.204 4.493 -1.144 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.320 2.891 -1.910 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.126 3.896 -2.165 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.361 4.878 0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.722 4.295 -0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.390 3.553 1.332 1.00 0.00 H new ATOM 340 N GLU A 22 -1.587 2.308 -2.928 1.00 0.00 N ATOM 341 CA GLU A 22 -2.618 2.604 -3.985 1.00 0.00 C ATOM 342 C GLU A 22 -3.405 1.311 -4.287 1.00 0.00 C ATOM 343 O GLU A 22 -4.608 1.356 -4.492 1.00 0.00 O ATOM 344 CB GLU A 22 -1.929 3.092 -5.270 1.00 0.00 C ATOM 345 CG GLU A 22 -1.532 4.575 -5.137 1.00 0.00 C ATOM 346 CD GLU A 22 -0.002 4.725 -5.185 1.00 0.00 C ATOM 347 OE1 GLU A 22 0.574 4.487 -6.237 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.567 5.085 -4.171 1.00 0.00 O ATOM 0 H GLU A 22 -0.625 2.298 -3.267 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.293 3.381 -3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.043 2.488 -5.467 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.598 2.963 -6.121 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.986 5.154 -5.941 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.914 4.978 -4.199 1.00 0.00 H new ATOM 355 N TRP A 23 -2.733 0.157 -4.284 1.00 0.00 N ATOM 356 CA TRP A 23 -3.424 -1.161 -4.529 1.00 0.00 C ATOM 357 C TRP A 23 -4.498 -1.347 -3.425 1.00 0.00 C ATOM 358 O TRP A 23 -5.638 -1.664 -3.718 1.00 0.00 O ATOM 359 CB TRP A 23 -2.324 -2.295 -4.605 1.00 0.00 C ATOM 360 CG TRP A 23 -2.482 -3.476 -3.650 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.510 -3.980 -2.842 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.618 -4.347 -3.460 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.010 -5.073 -2.156 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.305 -5.336 -2.507 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.876 -4.349 -4.012 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.231 -6.301 -2.126 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.820 -5.308 -3.641 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.500 -6.286 -2.698 1.00 0.00 C ATOM 0 H TRP A 23 -1.729 0.083 -4.120 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.955 -1.204 -5.480 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.306 -2.683 -5.624 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.352 -1.838 -4.421 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.507 -3.589 -2.751 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.479 -5.615 -1.474 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.138 -3.598 -4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.969 -7.052 -1.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.804 -5.293 -4.086 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.233 -7.027 -2.414 1.00 0.00 H new ATOM 379 N LEU A 24 -4.148 -1.085 -2.178 1.00 0.00 N ATOM 380 CA LEU A 24 -5.126 -1.193 -1.038 1.00 0.00 C ATOM 381 C LEU A 24 -6.336 -0.248 -1.224 1.00 0.00 C ATOM 382 O LEU A 24 -7.420 -0.567 -0.766 1.00 0.00 O ATOM 383 CB LEU A 24 -4.399 -0.876 0.277 1.00 0.00 C ATOM 384 CG LEU A 24 -4.006 -2.179 1.003 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.262 -2.836 1.585 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.326 -3.168 0.035 1.00 0.00 C ATOM 0 H LEU A 24 -3.210 -0.796 -1.900 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.516 -2.211 -1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.507 -0.283 0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.042 -0.274 0.919 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.304 -1.929 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.986 -3.757 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.735 -2.154 2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.960 -3.065 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.059 -4.078 0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.012 -3.413 -0.776 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.425 -2.713 -0.377 1.00 0.00 H new ATOM 398 N ARG A 25 -6.179 0.882 -1.917 1.00 0.00 N ATOM 399 CA ARG A 25 -7.355 1.800 -2.166 1.00 0.00 C ATOM 400 C ARG A 25 -8.395 1.023 -2.994 1.00 0.00 C ATOM 401 O ARG A 25 -9.571 1.013 -2.665 1.00 0.00 O ATOM 402 CB ARG A 25 -6.910 3.056 -2.940 1.00 0.00 C ATOM 403 CG ARG A 25 -6.772 4.243 -1.977 1.00 0.00 C ATOM 404 CD ARG A 25 -5.367 4.252 -1.366 1.00 0.00 C ATOM 405 NE ARG A 25 -5.459 4.204 0.126 1.00 0.00 N ATOM 406 CZ ARG A 25 -5.520 3.054 0.757 1.00 0.00 C ATOM 407 NH1 ARG A 25 -6.681 2.487 0.977 1.00 0.00 N ATOM 408 NH2 ARG A 25 -4.418 2.484 1.178 1.00 0.00 N ATOM 0 H ARG A 25 -5.294 1.199 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.780 2.122 -1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.959 2.869 -3.438 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.637 3.291 -3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.954 5.177 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.521 4.173 -1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.797 3.398 -1.731 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.832 5.149 -1.677 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.475 5.074 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.538 2.939 0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.728 1.594 1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.517 2.934 1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.461 1.591 1.669 1.00 0.00 H new ATOM 422 N LYS A 26 -7.943 0.326 -4.031 1.00 0.00 N ATOM 423 CA LYS A 26 -8.857 -0.519 -4.867 1.00 0.00 C ATOM 424 C LYS A 26 -9.342 -1.719 -4.017 1.00 0.00 C ATOM 425 O LYS A 26 -10.486 -2.112 -4.115 1.00 0.00 O ATOM 426 CB LYS A 26 -8.100 -1.011 -6.119 1.00 0.00 C ATOM 427 CG LYS A 26 -9.032 -1.821 -7.041 1.00 0.00 C ATOM 428 CD LYS A 26 -10.110 -0.911 -7.655 1.00 0.00 C ATOM 429 CE LYS A 26 -11.486 -1.561 -7.479 1.00 0.00 C ATOM 430 NZ LYS A 26 -12.540 -0.726 -8.125 1.00 0.00 N ATOM 0 H LYS A 26 -6.967 0.314 -4.328 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.720 0.063 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.695 -0.158 -6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.253 -1.628 -5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.450 -2.290 -7.834 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.505 -2.623 -6.475 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.093 0.067 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.905 -0.749 -8.713 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.483 -2.559 -7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.706 -1.680 -6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.477 -1.124 -7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.485 0.246 -7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.394 -0.718 -9.155 1.00 0.00 H new ATOM 444 N LYS A 27 -8.476 -2.275 -3.169 1.00 0.00 N ATOM 445 CA LYS A 27 -8.863 -3.429 -2.275 1.00 0.00 C ATOM 446 C LYS A 27 -10.076 -3.052 -1.395 1.00 0.00 C ATOM 447 O LYS A 27 -10.967 -3.855 -1.205 1.00 0.00 O ATOM 448 CB LYS A 27 -7.677 -3.779 -1.360 1.00 0.00 C ATOM 449 CG LYS A 27 -7.872 -5.170 -0.738 1.00 0.00 C ATOM 450 CD LYS A 27 -6.801 -5.397 0.340 1.00 0.00 C ATOM 451 CE LYS A 27 -6.453 -6.888 0.464 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.607 -7.645 1.047 1.00 0.00 N ATOM 0 H LYS A 27 -7.509 -1.969 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.128 -4.282 -2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.749 -3.756 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.584 -3.031 -0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.867 -5.250 -0.301 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.799 -5.939 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.904 -4.830 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.160 -5.023 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.202 -7.293 -0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.573 -7.012 1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.358 -8.652 1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.828 -7.269 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.438 -7.541 0.430 1.00 0.00 H new ATOM 466 N LEU A 28 -10.109 -1.839 -0.861 1.00 0.00 N ATOM 467 CA LEU A 28 -11.259 -1.408 0.006 1.00 0.00 C ATOM 468 C LEU A 28 -12.517 -1.192 -0.853 1.00 0.00 C ATOM 469 O LEU A 28 -13.543 -1.788 -0.599 1.00 0.00 O ATOM 470 CB LEU A 28 -10.899 -0.097 0.744 1.00 0.00 C ATOM 471 CG LEU A 28 -10.497 -0.368 2.210 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.677 -0.973 2.985 1.00 0.00 C ATOM 473 CD2 LEU A 28 -9.296 -1.325 2.267 1.00 0.00 C ATOM 0 H LEU A 28 -9.385 -1.133 -0.992 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.460 -2.189 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.079 0.400 0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.751 0.582 0.718 1.00 0.00 H new ATOM 0 HG LEU A 28 -10.218 0.580 2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.378 -1.158 4.017 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -12.517 -0.278 2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.975 -1.912 2.519 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.024 -1.506 3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.560 -2.269 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.450 -0.879 1.744 1.00 0.00 H new ATOM 485 N GLN A 29 -12.444 -0.349 -1.869 1.00 0.00 N ATOM 486 CA GLN A 29 -13.645 -0.087 -2.750 1.00 0.00 C ATOM 487 C GLN A 29 -14.117 -1.366 -3.500 1.00 0.00 C ATOM 488 O GLN A 29 -15.247 -1.414 -3.953 1.00 0.00 O ATOM 489 CB GLN A 29 -13.317 1.026 -3.768 1.00 0.00 C ATOM 490 CG GLN A 29 -12.207 0.566 -4.731 1.00 0.00 C ATOM 491 CD GLN A 29 -11.650 1.761 -5.512 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.919 1.904 -6.687 1.00 0.00 O ATOM 493 NE2 GLN A 29 -10.872 2.624 -4.915 1.00 0.00 N ATOM 0 H GLN A 29 -11.604 0.169 -2.127 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.461 0.231 -2.101 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -14.212 1.286 -4.333 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.000 1.926 -3.242 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.406 0.085 -4.170 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.602 -0.177 -5.424 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.644 2.507 -3.928 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.493 3.415 -5.436 1.00 0.00 H new ATOM 502 N ASP A 30 -13.275 -2.384 -3.641 1.00 0.00 N ATOM 503 CA ASP A 30 -13.693 -3.630 -4.363 1.00 0.00 C ATOM 504 C ASP A 30 -14.066 -4.733 -3.356 1.00 0.00 C ATOM 505 O ASP A 30 -15.178 -5.216 -3.370 1.00 0.00 O ATOM 506 CB ASP A 30 -12.547 -4.118 -5.267 1.00 0.00 C ATOM 507 CG ASP A 30 -13.129 -4.785 -6.517 1.00 0.00 C ATOM 508 OD1 ASP A 30 -13.415 -4.075 -7.466 1.00 0.00 O ATOM 509 OD2 ASP A 30 -13.280 -5.994 -6.500 1.00 0.00 O ATOM 0 H ASP A 30 -12.320 -2.396 -3.284 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.566 -3.404 -4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.912 -3.279 -5.552 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.918 -4.824 -4.725 1.00 0.00 H new ATOM 514 N VAL A 31 -13.143 -5.135 -2.495 1.00 0.00 N ATOM 515 CA VAL A 31 -13.434 -6.225 -1.488 1.00 0.00 C ATOM 516 C VAL A 31 -14.470 -5.732 -0.455 1.00 0.00 C ATOM 517 O VAL A 31 -15.476 -6.388 -0.238 1.00 0.00 O ATOM 518 CB VAL A 31 -12.133 -6.658 -0.765 1.00 0.00 C ATOM 519 CG1 VAL A 31 -12.418 -7.862 0.143 1.00 0.00 C ATOM 520 CG2 VAL A 31 -11.059 -7.056 -1.791 1.00 0.00 C ATOM 0 H VAL A 31 -12.198 -4.753 -2.447 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.842 -7.085 -2.019 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.774 -5.819 -0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.500 -8.162 0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.168 -7.589 0.885 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -12.789 -8.692 -0.459 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.151 -7.358 -1.269 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.423 -7.887 -2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.840 -6.206 -2.437 1.00 0.00 H new ATOM 530 N HIS A 32 -14.232 -4.590 0.174 1.00 0.00 N ATOM 531 CA HIS A 32 -15.205 -4.050 1.194 1.00 0.00 C ATOM 532 C HIS A 32 -16.504 -3.581 0.503 1.00 0.00 C ATOM 533 O HIS A 32 -17.588 -3.817 1.014 1.00 0.00 O ATOM 534 CB HIS A 32 -14.571 -2.865 1.952 1.00 0.00 C ATOM 535 CG HIS A 32 -15.394 -2.528 3.169 1.00 0.00 C ATOM 536 ND1 HIS A 32 -16.426 -1.604 3.125 1.00 0.00 N ATOM 537 CD2 HIS A 32 -15.353 -2.984 4.462 1.00 0.00 C ATOM 538 CE1 HIS A 32 -16.960 -1.535 4.358 1.00 0.00 C ATOM 539 NE2 HIS A 32 -16.343 -2.356 5.212 1.00 0.00 N ATOM 0 H HIS A 32 -13.406 -4.011 0.023 1.00 0.00 H new ATOM 0 HA HIS A 32 -15.444 -4.846 1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.553 -3.117 2.250 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -14.506 -1.997 1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.658 -3.719 4.841 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -17.787 -0.894 4.625 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -16.552 -2.493 6.201 1.00 0.00 H new ATOM 547 N ASN A 33 -16.402 -2.913 -0.635 1.00 0.00 N ATOM 548 CA ASN A 33 -17.627 -2.411 -1.347 1.00 0.00 C ATOM 549 C ASN A 33 -17.838 -3.195 -2.665 1.00 0.00 C ATOM 550 O ASN A 33 -17.886 -2.622 -3.745 1.00 0.00 O ATOM 551 CB ASN A 33 -17.471 -0.900 -1.620 1.00 0.00 C ATOM 552 CG ASN A 33 -17.210 -0.153 -0.305 1.00 0.00 C ATOM 553 OD1 ASN A 33 -16.077 0.128 0.029 1.00 0.00 O ATOM 554 ND2 ASN A 33 -18.212 0.176 0.466 1.00 0.00 N ATOM 0 H ASN A 33 -15.519 -2.696 -1.098 1.00 0.00 H new ATOM 0 HA ASN A 33 -18.506 -2.567 -0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.647 -0.731 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -18.373 -0.513 -2.095 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -18.041 0.667 1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -19.166 -0.058 0.190 1.00 0.00 H new ATOM 561 N PHE A 34 -17.986 -4.510 -2.575 1.00 0.00 N ATOM 562 CA PHE A 34 -18.215 -5.347 -3.805 1.00 0.00 C ATOM 563 C PHE A 34 -19.713 -5.321 -4.165 1.00 0.00 C ATOM 564 O PHE A 34 -20.082 -4.899 -5.246 1.00 0.00 O ATOM 565 CB PHE A 34 -17.758 -6.798 -3.552 1.00 0.00 C ATOM 566 CG PHE A 34 -17.506 -7.493 -4.875 1.00 0.00 C ATOM 567 CD1 PHE A 34 -16.253 -7.395 -5.497 1.00 0.00 C ATOM 568 CD2 PHE A 34 -18.528 -8.234 -5.484 1.00 0.00 C ATOM 569 CE1 PHE A 34 -16.024 -8.036 -6.718 1.00 0.00 C ATOM 570 CE2 PHE A 34 -18.298 -8.875 -6.706 1.00 0.00 C ATOM 571 CZ PHE A 34 -17.045 -8.775 -7.323 1.00 0.00 C ATOM 0 H PHE A 34 -17.957 -5.034 -1.700 1.00 0.00 H new ATOM 0 HA PHE A 34 -17.635 -4.939 -4.633 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -16.850 -6.803 -2.949 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -18.519 -7.336 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -15.464 -6.823 -5.032 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -19.495 -8.310 -5.009 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -15.058 -7.960 -7.194 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -19.086 -9.447 -7.173 1.00 0.00 H new ATOM 0 HZ PHE A 34 -16.867 -9.269 -8.267 1.00 0.00 H new ATOM 581 N VAL A 35 -20.569 -5.765 -3.256 1.00 0.00 N ATOM 582 CA VAL A 35 -22.052 -5.771 -3.514 1.00 0.00 C ATOM 583 C VAL A 35 -22.760 -4.696 -2.651 1.00 0.00 C ATOM 584 O VAL A 35 -23.721 -4.098 -3.104 1.00 0.00 O ATOM 585 CB VAL A 35 -22.627 -7.186 -3.225 1.00 0.00 C ATOM 586 CG1 VAL A 35 -22.593 -7.513 -1.723 1.00 0.00 C ATOM 587 CG2 VAL A 35 -24.076 -7.268 -3.727 1.00 0.00 C ATOM 0 H VAL A 35 -20.296 -6.125 -2.341 1.00 0.00 H new ATOM 0 HA VAL A 35 -22.233 -5.528 -4.561 1.00 0.00 H new ATOM 0 HB VAL A 35 -22.005 -7.912 -3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -23.003 -8.510 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -21.563 -7.480 -1.367 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -23.189 -6.781 -1.178 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -24.476 -8.261 -3.523 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -24.681 -6.520 -3.214 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -24.100 -7.081 -4.801 1.00 0.00 H new ATOM 597 N ALA A 36 -22.295 -4.466 -1.415 1.00 0.00 N ATOM 598 CA ALA A 36 -22.914 -3.453 -0.475 1.00 0.00 C ATOM 599 C ALA A 36 -24.245 -3.995 0.093 1.00 0.00 C ATOM 600 O ALA A 36 -24.359 -4.203 1.288 1.00 0.00 O ATOM 601 CB ALA A 36 -23.136 -2.096 -1.178 1.00 0.00 C ATOM 0 H ALA A 36 -21.492 -4.956 -1.020 1.00 0.00 H new ATOM 0 HA ALA A 36 -22.220 -3.289 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -23.582 -1.391 -0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -22.180 -1.706 -1.526 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -23.804 -2.232 -2.029 1.00 0.00 H new ATOM 607 N LEU A 37 -25.240 -4.227 -0.752 1.00 0.00 N ATOM 608 CA LEU A 37 -26.568 -4.763 -0.273 1.00 0.00 C ATOM 609 C LEU A 37 -27.115 -5.836 -1.245 1.00 0.00 C ATOM 610 O LEU A 37 -27.595 -6.866 -0.803 1.00 0.00 O ATOM 611 CB LEU A 37 -27.600 -3.618 -0.103 1.00 0.00 C ATOM 612 CG LEU A 37 -27.554 -2.620 -1.282 1.00 0.00 C ATOM 613 CD1 LEU A 37 -28.962 -2.439 -1.856 1.00 0.00 C ATOM 614 CD2 LEU A 37 -27.028 -1.268 -0.790 1.00 0.00 C ATOM 0 H LEU A 37 -25.186 -4.066 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 37 -26.406 -5.228 0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -28.602 -4.041 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -27.404 -3.088 0.829 1.00 0.00 H new ATOM 0 HG LEU A 37 -26.892 -3.008 -2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -28.928 -1.735 -2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -29.337 -3.400 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -29.624 -2.053 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -26.996 -0.565 -1.623 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -27.688 -0.881 -0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -26.025 -1.394 -0.383 1.00 0.00 H new ATOM 626 N GLY A 38 -27.054 -5.606 -2.553 1.00 0.00 N ATOM 627 CA GLY A 38 -27.575 -6.607 -3.543 1.00 0.00 C ATOM 628 C GLY A 38 -29.102 -6.483 -3.660 1.00 0.00 C ATOM 629 O GLY A 38 -29.816 -7.457 -3.487 1.00 0.00 O ATOM 0 H GLY A 38 -26.662 -4.761 -2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -27.113 -6.443 -4.516 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -27.307 -7.616 -3.229 1.00 0.00 H new ATOM 633 N ALA A 39 -29.597 -5.290 -3.948 1.00 0.00 N ATOM 634 CA ALA A 39 -31.079 -5.068 -4.080 1.00 0.00 C ATOM 635 C ALA A 39 -31.355 -3.801 -4.918 1.00 0.00 C ATOM 636 O ALA A 39 -32.118 -3.900 -5.864 1.00 0.00 O ATOM 637 CB ALA A 39 -31.703 -4.916 -2.683 1.00 0.00 C ATOM 638 OXT ALA A 39 -30.796 -2.754 -4.604 1.00 0.00 O ATOM 0 H ALA A 39 -29.029 -4.456 -4.098 1.00 0.00 H new ATOM 0 HA ALA A 39 -31.524 -5.926 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -32.777 -4.755 -2.780 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -31.522 -5.821 -2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -31.253 -4.064 -2.174 1.00 0.00 H new TER 644 ALA A 39