USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 3 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 GLN : amide:sc= 0.148 K(o=0.15,f=-2.7!) USER MOD Single : A 1 SER N :NH3+ -143:sc= 0.0355 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0293 USER MOD Single : A 8 MET CE :methyl -124:sc= -0.0741 (180deg=-0.767) USER MOD Single : A 9 HIS : no HD1:sc= -0.53 X(o=-0.53,f=-1) USER MOD Single : A 10 ASN : amide:sc= 0.5 X(o=0.5,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc=-8.8e-05 X(o=-8.8e-05,f=-0.36) USER MOD Single : A 16 ASN : amide:sc= 0.567 K(o=0.57,f=0) USER MOD Single : A 17 SER OG : rot 80:sc= 0.0481 USER MOD Single : A 18 MET CE :methyl -122:sc= -0.246 (180deg=-0.41) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0.292 (180deg=0.27) USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= 0.689 (180deg=-0.45) USER MOD Single : A 29 GLN : amide:sc=-0.00341 X(o=-0.0034,f=-0.0034) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.397 X(o=-0.4,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.395 -9.532 15.469 1.00 0.00 N ATOM 2 CA SER A 1 -6.397 -8.051 15.222 1.00 0.00 C ATOM 3 C SER A 1 -7.248 -7.714 13.980 1.00 0.00 C ATOM 4 O SER A 1 -7.299 -8.479 13.029 1.00 0.00 O ATOM 5 CB SER A 1 -4.957 -7.550 15.008 1.00 0.00 C ATOM 6 OG SER A 1 -4.316 -8.333 14.002 1.00 0.00 O ATOM 0 H1 SER A 1 -6.411 -9.713 16.493 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.235 -9.959 15.028 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.537 -9.952 15.057 1.00 0.00 H new ATOM 0 HA SER A 1 -6.827 -7.557 16.093 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.968 -6.501 14.713 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.398 -7.613 15.942 1.00 0.00 H new ATOM 0 HG SER A 1 -3.401 -8.009 13.869 1.00 0.00 H new ATOM 14 N VAL A 2 -7.905 -6.567 13.990 1.00 0.00 N ATOM 15 CA VAL A 2 -8.756 -6.146 12.815 1.00 0.00 C ATOM 16 C VAL A 2 -7.970 -5.154 11.932 1.00 0.00 C ATOM 17 O VAL A 2 -7.212 -4.335 12.431 1.00 0.00 O ATOM 18 CB VAL A 2 -10.085 -5.504 13.289 1.00 0.00 C ATOM 19 CG1 VAL A 2 -10.984 -6.578 13.910 1.00 0.00 C ATOM 20 CG2 VAL A 2 -9.835 -4.394 14.328 1.00 0.00 C ATOM 0 H VAL A 2 -7.888 -5.903 14.764 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.002 -7.034 12.232 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.571 -5.061 12.420 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.917 -6.124 14.242 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.199 -7.347 13.168 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.476 -7.029 14.763 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.788 -3.965 14.639 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.326 -4.815 15.195 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.214 -3.615 13.886 1.00 0.00 H new ATOM 30 N SER A 3 -8.144 -5.236 10.622 1.00 0.00 N ATOM 31 CA SER A 3 -7.414 -4.315 9.685 1.00 0.00 C ATOM 32 C SER A 3 -8.358 -3.204 9.204 1.00 0.00 C ATOM 33 O SER A 3 -9.402 -3.471 8.628 1.00 0.00 O ATOM 34 CB SER A 3 -6.894 -5.103 8.478 1.00 0.00 C ATOM 35 OG SER A 3 -5.775 -4.422 7.919 1.00 0.00 O ATOM 0 H SER A 3 -8.764 -5.905 10.165 1.00 0.00 H new ATOM 0 HA SER A 3 -6.572 -3.869 10.213 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.607 -6.110 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.681 -5.208 7.731 1.00 0.00 H new ATOM 0 HG SER A 3 -5.439 -4.924 7.147 1.00 0.00 H new ATOM 41 N GLU A 4 -7.987 -1.962 9.441 1.00 0.00 N ATOM 42 CA GLU A 4 -8.836 -0.796 9.012 1.00 0.00 C ATOM 43 C GLU A 4 -8.086 0.007 7.919 1.00 0.00 C ATOM 44 O GLU A 4 -8.049 1.229 7.937 1.00 0.00 O ATOM 45 CB GLU A 4 -9.125 0.086 10.247 1.00 0.00 C ATOM 46 CG GLU A 4 -10.321 -0.479 11.041 1.00 0.00 C ATOM 47 CD GLU A 4 -9.945 -1.801 11.737 1.00 0.00 C ATOM 48 OE1 GLU A 4 -9.055 -1.786 12.574 1.00 0.00 O ATOM 49 OE2 GLU A 4 -10.558 -2.806 11.420 1.00 0.00 O ATOM 0 H GLU A 4 -7.123 -1.704 9.918 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.782 -1.141 8.595 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.243 0.129 10.886 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.339 1.107 9.931 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.645 0.249 11.785 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.163 -0.644 10.369 1.00 0.00 H new ATOM 56 N ILE A 5 -7.502 -0.691 6.955 1.00 0.00 N ATOM 57 CA ILE A 5 -6.745 -0.023 5.829 1.00 0.00 C ATOM 58 C ILE A 5 -7.143 -0.704 4.491 1.00 0.00 C ATOM 59 O ILE A 5 -6.383 -0.719 3.543 1.00 0.00 O ATOM 60 CB ILE A 5 -5.212 -0.178 6.066 1.00 0.00 C ATOM 61 CG1 ILE A 5 -4.828 0.125 7.539 1.00 0.00 C ATOM 62 CG2 ILE A 5 -4.426 0.762 5.133 1.00 0.00 C ATOM 63 CD1 ILE A 5 -5.044 1.610 7.882 1.00 0.00 C ATOM 0 H ILE A 5 -7.519 -1.709 6.902 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.990 1.038 5.791 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.954 -1.214 5.847 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.426 -0.495 8.207 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.784 -0.141 7.706 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.357 0.641 5.311 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.651 0.516 4.095 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.713 1.795 5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.765 1.788 8.921 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.426 2.228 7.230 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.093 1.868 7.739 1.00 0.00 H new ATOM 75 N GLN A 6 -8.338 -1.266 4.417 1.00 0.00 N ATOM 76 CA GLN A 6 -8.803 -1.955 3.168 1.00 0.00 C ATOM 77 C GLN A 6 -9.088 -0.922 2.062 1.00 0.00 C ATOM 78 O GLN A 6 -8.718 -1.134 0.923 1.00 0.00 O ATOM 79 CB GLN A 6 -10.066 -2.766 3.493 1.00 0.00 C ATOM 80 CG GLN A 6 -9.682 -4.223 3.793 1.00 0.00 C ATOM 81 CD GLN A 6 -9.244 -4.357 5.260 1.00 0.00 C ATOM 82 OE1 GLN A 6 -8.132 -4.013 5.608 1.00 0.00 O ATOM 83 NE2 GLN A 6 -10.075 -4.845 6.142 1.00 0.00 N ATOM 0 H GLN A 6 -9.014 -1.273 5.181 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.025 -2.626 2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.579 -2.331 4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.760 -2.728 2.654 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.530 -4.880 3.596 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.874 -4.539 3.133 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.010 -5.135 5.856 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.789 -4.935 7.117 1.00 0.00 H new ATOM 92 N LEU A 7 -9.710 0.202 2.397 1.00 0.00 N ATOM 93 CA LEU A 7 -9.989 1.274 1.368 1.00 0.00 C ATOM 94 C LEU A 7 -8.658 1.854 0.830 1.00 0.00 C ATOM 95 O LEU A 7 -8.582 2.261 -0.316 1.00 0.00 O ATOM 96 CB LEU A 7 -10.823 2.401 2.000 1.00 0.00 C ATOM 97 CG LEU A 7 -12.297 1.969 2.100 1.00 0.00 C ATOM 98 CD1 LEU A 7 -12.652 1.667 3.560 1.00 0.00 C ATOM 99 CD2 LEU A 7 -13.200 3.093 1.581 1.00 0.00 C ATOM 0 H LEU A 7 -10.035 0.420 3.339 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.546 0.832 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.437 2.639 2.991 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.740 3.307 1.400 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.447 1.073 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.696 1.362 3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.015 0.864 3.931 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.497 2.561 4.164 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.243 2.784 1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.045 3.990 2.180 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.955 3.305 0.540 1.00 0.00 H new ATOM 111 N MET A 8 -7.609 1.876 1.647 1.00 0.00 N ATOM 112 CA MET A 8 -6.279 2.401 1.193 1.00 0.00 C ATOM 113 C MET A 8 -5.503 1.275 0.481 1.00 0.00 C ATOM 114 O MET A 8 -4.999 1.478 -0.602 1.00 0.00 O ATOM 115 CB MET A 8 -5.489 2.907 2.417 1.00 0.00 C ATOM 116 CG MET A 8 -4.111 3.438 1.988 1.00 0.00 C ATOM 117 SD MET A 8 -3.780 5.017 2.808 1.00 0.00 S ATOM 118 CE MET A 8 -2.735 5.735 1.514 1.00 0.00 C ATOM 0 H MET A 8 -7.629 1.548 2.613 1.00 0.00 H new ATOM 0 HA MET A 8 -6.421 3.227 0.496 1.00 0.00 H new ATOM 0 HB2 MET A 8 -6.049 3.696 2.918 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.365 2.098 3.137 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.337 2.715 2.245 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.081 3.566 0.906 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.772 6.019 1.939 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.580 5.002 0.723 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.223 6.618 1.100 1.00 0.00 H new ATOM 128 N HIS A 9 -5.417 0.092 1.078 1.00 0.00 N ATOM 129 CA HIS A 9 -4.687 -1.066 0.432 1.00 0.00 C ATOM 130 C HIS A 9 -5.296 -1.361 -0.956 1.00 0.00 C ATOM 131 O HIS A 9 -4.576 -1.624 -1.906 1.00 0.00 O ATOM 132 CB HIS A 9 -4.804 -2.320 1.318 1.00 0.00 C ATOM 133 CG HIS A 9 -3.772 -2.274 2.419 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.095 -2.516 3.745 1.00 0.00 N ATOM 135 CD2 HIS A 9 -2.422 -2.018 2.405 1.00 0.00 C ATOM 136 CE1 HIS A 9 -2.964 -2.402 4.466 1.00 0.00 C ATOM 137 NE2 HIS A 9 -1.916 -2.099 3.699 1.00 0.00 N ATOM 0 H HIS A 9 -5.824 -0.119 1.989 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.636 -0.801 0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.804 -2.379 1.748 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.663 -3.216 0.714 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.842 -1.789 1.524 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.912 -2.539 5.536 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.951 -1.957 3.997 1.00 0.00 H new ATOM 145 N ASN A 10 -6.612 -1.280 -1.075 1.00 0.00 N ATOM 146 CA ASN A 10 -7.294 -1.510 -2.378 1.00 0.00 C ATOM 147 C ASN A 10 -7.409 -0.155 -3.087 1.00 0.00 C ATOM 148 O ASN A 10 -8.171 0.704 -2.676 1.00 0.00 O ATOM 149 CB ASN A 10 -8.692 -2.112 -2.148 1.00 0.00 C ATOM 150 CG ASN A 10 -8.561 -3.558 -1.649 1.00 0.00 C ATOM 151 OD1 ASN A 10 -8.587 -4.483 -2.433 1.00 0.00 O ATOM 152 ND2 ASN A 10 -8.417 -3.795 -0.372 1.00 0.00 N ATOM 0 H ASN A 10 -7.241 -1.060 -0.303 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.725 -2.212 -2.988 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -9.240 -1.515 -1.419 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -9.265 -2.088 -3.075 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.327 -4.755 -0.038 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.395 -3.020 0.291 1.00 0.00 H new ATOM 159 N LEU A 11 -6.618 0.023 -4.131 1.00 0.00 N ATOM 160 CA LEU A 11 -6.576 1.303 -4.950 1.00 0.00 C ATOM 161 C LEU A 11 -5.622 2.358 -4.340 1.00 0.00 C ATOM 162 O LEU A 11 -5.679 3.509 -4.723 1.00 0.00 O ATOM 163 CB LEU A 11 -7.983 1.921 -5.111 1.00 0.00 C ATOM 164 CG LEU A 11 -8.115 2.575 -6.498 1.00 0.00 C ATOM 165 CD1 LEU A 11 -9.167 1.832 -7.326 1.00 0.00 C ATOM 166 CD2 LEU A 11 -8.535 4.042 -6.340 1.00 0.00 C ATOM 0 H LEU A 11 -5.973 -0.693 -4.465 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.195 1.019 -5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.744 1.150 -4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.154 2.664 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.153 2.524 -7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.255 2.300 -8.306 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.867 0.791 -7.447 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.129 1.875 -6.815 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.627 4.502 -7.324 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.494 4.092 -5.824 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.782 4.575 -5.759 1.00 0.00 H new ATOM 178 N GLY A 12 -4.739 1.975 -3.422 1.00 0.00 N ATOM 179 CA GLY A 12 -3.762 2.950 -2.792 1.00 0.00 C ATOM 180 C GLY A 12 -4.465 4.233 -2.279 1.00 0.00 C ATOM 181 O GLY A 12 -3.862 5.291 -2.284 1.00 0.00 O ATOM 0 H GLY A 12 -4.655 1.018 -3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.248 2.463 -1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.001 3.222 -3.523 1.00 0.00 H new ATOM 185 N LYS A 13 -5.731 4.141 -1.852 1.00 0.00 N ATOM 186 CA LYS A 13 -6.507 5.337 -1.354 1.00 0.00 C ATOM 187 C LYS A 13 -6.562 6.435 -2.448 1.00 0.00 C ATOM 188 O LYS A 13 -5.772 7.369 -2.449 1.00 0.00 O ATOM 189 CB LYS A 13 -5.869 5.879 -0.060 1.00 0.00 C ATOM 190 CG LYS A 13 -6.939 6.553 0.808 1.00 0.00 C ATOM 191 CD LYS A 13 -6.290 7.645 1.666 1.00 0.00 C ATOM 192 CE LYS A 13 -7.350 8.301 2.564 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.804 9.592 1.958 1.00 0.00 N ATOM 0 H LYS A 13 -6.257 3.267 -1.832 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.529 5.031 -1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.400 5.065 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.083 6.594 -0.304 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.715 6.985 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.423 5.814 1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.497 7.216 2.278 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.827 8.396 1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.199 7.629 2.689 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.937 8.481 3.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.521 10.030 2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.992 10.235 1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.215 9.410 1.020 1.00 0.00 H new ATOM 207 N HIS A 14 -7.501 6.309 -3.384 1.00 0.00 N ATOM 208 CA HIS A 14 -7.661 7.312 -4.520 1.00 0.00 C ATOM 209 C HIS A 14 -6.404 7.318 -5.437 1.00 0.00 C ATOM 210 O HIS A 14 -6.064 8.331 -6.034 1.00 0.00 O ATOM 211 CB HIS A 14 -7.901 8.732 -3.959 1.00 0.00 C ATOM 212 CG HIS A 14 -9.061 8.733 -2.996 1.00 0.00 C ATOM 213 ND1 HIS A 14 -8.879 8.657 -1.625 1.00 0.00 N ATOM 214 CD2 HIS A 14 -10.418 8.793 -3.192 1.00 0.00 C ATOM 215 CE1 HIS A 14 -10.097 8.672 -1.053 1.00 0.00 C ATOM 216 NE2 HIS A 14 -11.071 8.754 -1.964 1.00 0.00 N ATOM 0 H HIS A 14 -8.173 5.542 -3.409 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.525 7.010 -5.112 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -7.002 9.086 -3.454 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.100 9.423 -4.778 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.905 8.860 -4.154 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.267 8.624 0.013 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -12.077 8.782 -1.796 1.00 0.00 H new ATOM 224 N LEU A 15 -5.725 6.192 -5.552 1.00 0.00 N ATOM 225 CA LEU A 15 -4.499 6.094 -6.413 1.00 0.00 C ATOM 226 C LEU A 15 -4.882 5.558 -7.804 1.00 0.00 C ATOM 227 O LEU A 15 -5.538 4.533 -7.924 1.00 0.00 O ATOM 228 CB LEU A 15 -3.496 5.140 -5.737 1.00 0.00 C ATOM 229 CG LEU A 15 -2.074 5.710 -5.776 1.00 0.00 C ATOM 230 CD1 LEU A 15 -2.009 7.036 -5.009 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.124 4.709 -5.118 1.00 0.00 C ATOM 0 H LEU A 15 -5.976 5.325 -5.076 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.047 7.079 -6.531 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.794 4.969 -4.702 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.516 4.172 -6.238 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.788 5.886 -6.813 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.993 7.428 -5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.692 7.754 -5.464 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.296 6.870 -3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.108 5.103 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.428 4.545 -4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.158 3.764 -5.661 1.00 0.00 H new ATOM 243 N ASN A 16 -4.470 6.253 -8.850 1.00 0.00 N ATOM 244 CA ASN A 16 -4.791 5.820 -10.259 1.00 0.00 C ATOM 245 C ASN A 16 -3.895 4.630 -10.680 1.00 0.00 C ATOM 246 O ASN A 16 -3.077 4.158 -9.908 1.00 0.00 O ATOM 247 CB ASN A 16 -4.560 7.008 -11.213 1.00 0.00 C ATOM 248 CG ASN A 16 -5.773 7.945 -11.174 1.00 0.00 C ATOM 249 OD1 ASN A 16 -6.705 7.776 -11.933 1.00 0.00 O ATOM 250 ND2 ASN A 16 -5.804 8.930 -10.318 1.00 0.00 N ATOM 0 H ASN A 16 -3.920 7.110 -8.786 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.832 5.500 -10.306 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.660 7.550 -10.923 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.401 6.646 -12.229 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.610 9.555 -10.288 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.023 9.075 -9.679 1.00 0.00 H new ATOM 257 N SER A 17 -4.047 4.143 -11.904 1.00 0.00 N ATOM 258 CA SER A 17 -3.207 2.984 -12.392 1.00 0.00 C ATOM 259 C SER A 17 -1.732 3.393 -12.522 1.00 0.00 C ATOM 260 O SER A 17 -0.843 2.643 -12.160 1.00 0.00 O ATOM 261 CB SER A 17 -3.730 2.476 -13.748 1.00 0.00 C ATOM 262 OG SER A 17 -3.832 3.564 -14.666 1.00 0.00 O ATOM 0 H SER A 17 -4.717 4.500 -12.585 1.00 0.00 H new ATOM 0 HA SER A 17 -3.281 2.182 -11.658 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.058 1.715 -14.145 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.704 2.005 -13.619 1.00 0.00 H new ATOM 0 HG SER A 17 -2.947 3.763 -15.037 1.00 0.00 H new ATOM 268 N MET A 18 -1.490 4.580 -13.018 1.00 0.00 N ATOM 269 CA MET A 18 -0.081 5.102 -13.182 1.00 0.00 C ATOM 270 C MET A 18 0.511 5.571 -11.837 1.00 0.00 C ATOM 271 O MET A 18 1.720 5.625 -11.678 1.00 0.00 O ATOM 272 CB MET A 18 -0.067 6.265 -14.191 1.00 0.00 C ATOM 273 CG MET A 18 0.418 5.767 -15.558 1.00 0.00 C ATOM 274 SD MET A 18 -0.921 4.883 -16.399 1.00 0.00 S ATOM 275 CE MET A 18 -0.294 3.205 -16.140 1.00 0.00 C ATOM 0 H MET A 18 -2.216 5.227 -13.324 1.00 0.00 H new ATOM 0 HA MET A 18 0.536 4.285 -13.554 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.067 6.690 -14.283 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.586 7.061 -13.832 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.748 6.609 -16.166 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.278 5.109 -15.432 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.159 2.714 -17.104 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.662 3.250 -15.619 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.007 2.638 -15.541 1.00 0.00 H new ATOM 285 N GLU A 19 -0.326 5.887 -10.880 1.00 0.00 N ATOM 286 CA GLU A 19 0.156 6.336 -9.526 1.00 0.00 C ATOM 287 C GLU A 19 0.370 5.106 -8.627 1.00 0.00 C ATOM 288 O GLU A 19 1.357 5.013 -7.916 1.00 0.00 O ATOM 289 CB GLU A 19 -0.895 7.238 -8.855 1.00 0.00 C ATOM 290 CG GLU A 19 -1.243 8.439 -9.745 1.00 0.00 C ATOM 291 CD GLU A 19 -2.148 9.404 -8.968 1.00 0.00 C ATOM 292 OE1 GLU A 19 -3.288 9.046 -8.709 1.00 0.00 O ATOM 293 OE2 GLU A 19 -1.686 10.484 -8.645 1.00 0.00 O ATOM 0 H GLU A 19 -1.341 5.854 -10.977 1.00 0.00 H new ATOM 0 HA GLU A 19 1.087 6.887 -9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.796 6.660 -8.650 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.517 7.590 -7.895 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.332 8.950 -10.058 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.746 8.101 -10.651 1.00 0.00 H new ATOM 300 N ARG A 20 -0.575 4.179 -8.645 1.00 0.00 N ATOM 301 CA ARG A 20 -0.494 2.952 -7.786 1.00 0.00 C ATOM 302 C ARG A 20 0.559 1.955 -8.266 1.00 0.00 C ATOM 303 O ARG A 20 1.098 1.216 -7.472 1.00 0.00 O ATOM 304 CB ARG A 20 -1.879 2.303 -7.725 1.00 0.00 C ATOM 305 CG ARG A 20 -1.964 1.281 -6.586 1.00 0.00 C ATOM 306 CD ARG A 20 -3.429 0.879 -6.379 1.00 0.00 C ATOM 307 NE ARG A 20 -3.957 0.215 -7.617 1.00 0.00 N ATOM 308 CZ ARG A 20 -5.058 0.647 -8.190 1.00 0.00 C ATOM 309 NH1 ARG A 20 -5.038 1.740 -8.918 1.00 0.00 N ATOM 310 NH2 ARG A 20 -6.175 -0.020 -8.036 1.00 0.00 N ATOM 0 H ARG A 20 -1.409 4.228 -9.230 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.177 3.257 -6.789 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.638 3.073 -7.584 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.095 1.812 -8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.363 0.403 -6.823 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.558 1.706 -5.668 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.513 0.202 -5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.027 1.760 -6.145 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.457 -0.579 -8.017 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.166 2.256 -9.040 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.894 2.073 -9.362 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.188 -0.871 -7.473 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.032 0.311 -8.479 1.00 0.00 H new ATOM 324 N VAL A 21 0.869 1.949 -9.526 1.00 0.00 N ATOM 325 CA VAL A 21 1.926 1.013 -10.065 1.00 0.00 C ATOM 326 C VAL A 21 3.297 1.356 -9.439 1.00 0.00 C ATOM 327 O VAL A 21 4.040 0.475 -9.038 1.00 0.00 O ATOM 328 CB VAL A 21 1.970 1.113 -11.609 1.00 0.00 C ATOM 329 CG1 VAL A 21 2.239 2.563 -12.036 1.00 0.00 C ATOM 330 CG2 VAL A 21 3.069 0.200 -12.174 1.00 0.00 C ATOM 0 H VAL A 21 0.439 2.554 -10.226 1.00 0.00 H new ATOM 0 HA VAL A 21 1.681 -0.015 -9.797 1.00 0.00 H new ATOM 0 HB VAL A 21 1.005 0.793 -12.003 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.268 2.622 -13.124 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.445 3.207 -11.658 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.196 2.891 -11.629 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.087 0.282 -13.261 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.036 0.502 -11.771 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.865 -0.833 -11.891 1.00 0.00 H new ATOM 340 N GLU A 22 3.589 2.628 -9.318 1.00 0.00 N ATOM 341 CA GLU A 22 4.871 3.088 -8.679 1.00 0.00 C ATOM 342 C GLU A 22 4.737 2.946 -7.153 1.00 0.00 C ATOM 343 O GLU A 22 5.680 2.567 -6.486 1.00 0.00 O ATOM 344 CB GLU A 22 5.155 4.555 -9.046 1.00 0.00 C ATOM 345 CG GLU A 22 5.732 4.642 -10.471 1.00 0.00 C ATOM 346 CD GLU A 22 7.129 4.004 -10.522 1.00 0.00 C ATOM 347 OE1 GLU A 22 8.078 4.658 -10.119 1.00 0.00 O ATOM 348 OE2 GLU A 22 7.224 2.868 -10.959 1.00 0.00 O ATOM 0 H GLU A 22 2.984 3.384 -9.640 1.00 0.00 H new ATOM 0 HA GLU A 22 5.699 2.478 -9.040 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.237 5.139 -8.981 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.858 4.987 -8.334 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.068 4.135 -11.171 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.789 5.684 -10.784 1.00 0.00 H new ATOM 355 N TRP A 23 3.551 3.212 -6.613 1.00 0.00 N ATOM 356 CA TRP A 23 3.293 3.055 -5.139 1.00 0.00 C ATOM 357 C TRP A 23 3.479 1.565 -4.763 1.00 0.00 C ATOM 358 O TRP A 23 4.105 1.258 -3.770 1.00 0.00 O ATOM 359 CB TRP A 23 1.852 3.516 -4.854 1.00 0.00 C ATOM 360 CG TRP A 23 1.479 3.323 -3.416 1.00 0.00 C ATOM 361 CD1 TRP A 23 1.696 4.215 -2.425 1.00 0.00 C ATOM 362 CD2 TRP A 23 0.806 2.186 -2.806 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.203 3.694 -1.243 1.00 0.00 N ATOM 364 CE2 TRP A 23 0.647 2.444 -1.427 1.00 0.00 C ATOM 365 CE3 TRP A 23 0.328 0.966 -3.312 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.033 1.523 -0.578 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.289 0.037 -2.462 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.436 0.315 -1.097 1.00 0.00 C ATOM 0 H TRP A 23 2.745 3.536 -7.147 1.00 0.00 H new ATOM 0 HA TRP A 23 3.984 3.655 -4.547 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.748 4.568 -5.118 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.161 2.959 -5.486 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.175 5.176 -2.537 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.245 4.175 -0.344 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.436 0.742 -4.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.079 1.743 0.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.653 -0.898 -2.862 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.912 -0.404 -0.447 1.00 0.00 H new ATOM 379 N LEU A 24 2.962 0.656 -5.583 1.00 0.00 N ATOM 380 CA LEU A 24 3.115 -0.824 -5.341 1.00 0.00 C ATOM 381 C LEU A 24 4.603 -1.194 -5.474 1.00 0.00 C ATOM 382 O LEU A 24 5.144 -1.889 -4.634 1.00 0.00 O ATOM 383 CB LEU A 24 2.303 -1.607 -6.397 1.00 0.00 C ATOM 384 CG LEU A 24 0.797 -1.492 -6.115 1.00 0.00 C ATOM 385 CD1 LEU A 24 0.012 -1.910 -7.360 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.415 -2.406 -4.944 1.00 0.00 C ATOM 0 H LEU A 24 2.432 0.889 -6.423 1.00 0.00 H new ATOM 0 HA LEU A 24 2.751 -1.075 -4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.523 -1.221 -7.392 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.601 -2.655 -6.389 1.00 0.00 H new ATOM 0 HG LEU A 24 0.559 -0.460 -5.859 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.057 -1.829 -7.161 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.276 -1.258 -8.193 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.256 -2.941 -7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.654 -2.320 -4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.656 -3.439 -5.195 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.971 -2.110 -4.055 1.00 0.00 H new ATOM 398 N ARG A 25 5.262 -0.697 -6.518 1.00 0.00 N ATOM 399 CA ARG A 25 6.730 -0.959 -6.733 1.00 0.00 C ATOM 400 C ARG A 25 7.521 -0.423 -5.513 1.00 0.00 C ATOM 401 O ARG A 25 8.402 -1.095 -5.003 1.00 0.00 O ATOM 402 CB ARG A 25 7.162 -0.252 -8.037 1.00 0.00 C ATOM 403 CG ARG A 25 8.692 -0.279 -8.219 1.00 0.00 C ATOM 404 CD ARG A 25 9.144 0.967 -8.996 1.00 0.00 C ATOM 405 NE ARG A 25 8.761 2.207 -8.245 1.00 0.00 N ATOM 406 CZ ARG A 25 9.642 2.841 -7.521 1.00 0.00 C ATOM 407 NH1 ARG A 25 9.935 2.405 -6.321 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.230 3.909 -8.000 1.00 0.00 N ATOM 0 H ARG A 25 4.831 -0.114 -7.235 1.00 0.00 H new ATOM 0 HA ARG A 25 6.931 -2.026 -6.827 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.685 -0.737 -8.889 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.815 0.781 -8.023 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.183 -0.311 -7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.988 -1.181 -8.755 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.223 0.941 -9.145 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.686 0.975 -9.985 1.00 0.00 H new ATOM 0 HE ARG A 25 7.805 2.557 -8.301 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.475 1.572 -5.955 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.623 2.899 -5.753 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.999 4.242 -8.936 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.919 4.407 -7.437 1.00 0.00 H new ATOM 422 N LYS A 26 7.180 0.765 -5.028 1.00 0.00 N ATOM 423 CA LYS A 26 7.864 1.346 -3.820 1.00 0.00 C ATOM 424 C LYS A 26 7.489 0.522 -2.569 1.00 0.00 C ATOM 425 O LYS A 26 8.311 0.321 -1.697 1.00 0.00 O ATOM 426 CB LYS A 26 7.429 2.809 -3.630 1.00 0.00 C ATOM 427 CG LYS A 26 8.499 3.577 -2.837 1.00 0.00 C ATOM 428 CD LYS A 26 7.873 4.224 -1.590 1.00 0.00 C ATOM 429 CE LYS A 26 8.364 3.510 -0.321 1.00 0.00 C ATOM 430 NZ LYS A 26 9.713 4.027 0.068 1.00 0.00 N ATOM 0 H LYS A 26 6.450 1.356 -5.426 1.00 0.00 H new ATOM 0 HA LYS A 26 8.944 1.311 -3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.276 3.280 -4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.476 2.848 -3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.299 2.899 -2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.948 4.344 -3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.138 5.281 -1.547 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.786 4.170 -1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.656 3.669 0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.414 2.435 -0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.089 3.459 0.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.358 3.962 -0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.631 5.020 0.366 1.00 0.00 H new ATOM 444 N LYS A 27 6.260 0.023 -2.497 1.00 0.00 N ATOM 445 CA LYS A 27 5.824 -0.815 -1.325 1.00 0.00 C ATOM 446 C LYS A 27 6.261 -2.298 -1.483 1.00 0.00 C ATOM 447 O LYS A 27 5.907 -3.132 -0.664 1.00 0.00 O ATOM 448 CB LYS A 27 4.288 -0.717 -1.179 1.00 0.00 C ATOM 449 CG LYS A 27 3.905 -0.403 0.280 1.00 0.00 C ATOM 450 CD LYS A 27 4.460 0.972 0.707 1.00 0.00 C ATOM 451 CE LYS A 27 3.729 2.100 -0.039 1.00 0.00 C ATOM 452 NZ LYS A 27 4.552 2.591 -1.192 1.00 0.00 N ATOM 0 H LYS A 27 5.542 0.165 -3.207 1.00 0.00 H new ATOM 0 HA LYS A 27 6.308 -0.433 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.903 0.061 -1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.826 -1.655 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.820 -0.411 0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.296 -1.179 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.340 1.102 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.528 1.021 0.497 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.766 1.740 -0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.525 2.923 0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.452 3.623 -1.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.551 2.352 -1.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.224 2.139 -2.070 1.00 0.00 H new ATOM 466 N LEU A 28 7.049 -2.619 -2.498 1.00 0.00 N ATOM 467 CA LEU A 28 7.541 -4.023 -2.700 1.00 0.00 C ATOM 468 C LEU A 28 8.915 -4.170 -2.024 1.00 0.00 C ATOM 469 O LEU A 28 9.155 -5.137 -1.320 1.00 0.00 O ATOM 470 CB LEU A 28 7.657 -4.326 -4.204 1.00 0.00 C ATOM 471 CG LEU A 28 6.361 -4.981 -4.704 1.00 0.00 C ATOM 472 CD1 LEU A 28 6.180 -4.695 -6.197 1.00 0.00 C ATOM 473 CD2 LEU A 28 6.431 -6.497 -4.484 1.00 0.00 C ATOM 0 H LEU A 28 7.372 -1.954 -3.200 1.00 0.00 H new ATOM 0 HA LEU A 28 6.838 -4.728 -2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.847 -3.406 -4.756 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.504 -4.988 -4.387 1.00 0.00 H new ATOM 0 HG LEU A 28 5.517 -4.570 -4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.259 -5.161 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.125 -3.618 -6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.026 -5.101 -6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.510 -6.959 -4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.278 -6.906 -5.035 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.554 -6.705 -3.421 1.00 0.00 H new ATOM 485 N GLN A 29 9.807 -3.198 -2.207 1.00 0.00 N ATOM 486 CA GLN A 29 11.161 -3.256 -1.549 1.00 0.00 C ATOM 487 C GLN A 29 11.149 -2.498 -0.189 1.00 0.00 C ATOM 488 O GLN A 29 12.195 -2.148 0.338 1.00 0.00 O ATOM 489 CB GLN A 29 12.217 -2.646 -2.495 1.00 0.00 C ATOM 490 CG GLN A 29 13.396 -3.619 -2.667 1.00 0.00 C ATOM 491 CD GLN A 29 14.266 -3.622 -1.401 1.00 0.00 C ATOM 492 OE1 GLN A 29 14.122 -4.482 -0.556 1.00 0.00 O ATOM 493 NE2 GLN A 29 15.166 -2.690 -1.230 1.00 0.00 N ATOM 0 H GLN A 29 9.648 -2.372 -2.784 1.00 0.00 H new ATOM 0 HA GLN A 29 11.413 -4.298 -1.350 1.00 0.00 H new ATOM 0 HB2 GLN A 29 11.768 -2.432 -3.465 1.00 0.00 H new ATOM 0 HB3 GLN A 29 12.573 -1.698 -2.092 1.00 0.00 H new ATOM 0 HG2 GLN A 29 13.023 -4.624 -2.864 1.00 0.00 H new ATOM 0 HG3 GLN A 29 13.996 -3.327 -3.529 1.00 0.00 H new ATOM 0 HE21 GLN A 29 15.291 -1.965 -1.937 1.00 0.00 H new ATOM 0 HE22 GLN A 29 15.744 -2.687 -0.389 1.00 0.00 H new ATOM 502 N ASP A 30 9.977 -2.276 0.392 1.00 0.00 N ATOM 503 CA ASP A 30 9.875 -1.580 1.721 1.00 0.00 C ATOM 504 C ASP A 30 9.219 -2.523 2.766 1.00 0.00 C ATOM 505 O ASP A 30 8.659 -2.075 3.756 1.00 0.00 O ATOM 506 CB ASP A 30 9.033 -0.309 1.536 1.00 0.00 C ATOM 507 CG ASP A 30 9.947 0.878 1.201 1.00 0.00 C ATOM 508 OD1 ASP A 30 10.487 0.906 0.105 1.00 0.00 O ATOM 509 OD2 ASP A 30 10.084 1.746 2.045 1.00 0.00 O ATOM 0 H ASP A 30 9.081 -2.553 -0.009 1.00 0.00 H new ATOM 0 HA ASP A 30 10.867 -1.313 2.085 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.306 -0.457 0.737 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.469 -0.100 2.445 1.00 0.00 H new ATOM 514 N VAL A 31 9.312 -3.830 2.555 1.00 0.00 N ATOM 515 CA VAL A 31 8.726 -4.833 3.517 1.00 0.00 C ATOM 516 C VAL A 31 9.677 -5.114 4.709 1.00 0.00 C ATOM 517 O VAL A 31 9.322 -5.836 5.630 1.00 0.00 O ATOM 518 CB VAL A 31 8.417 -6.130 2.735 1.00 0.00 C ATOM 519 CG1 VAL A 31 9.679 -6.996 2.555 1.00 0.00 C ATOM 520 CG2 VAL A 31 7.339 -6.938 3.467 1.00 0.00 C ATOM 0 H VAL A 31 9.775 -4.244 1.746 1.00 0.00 H new ATOM 0 HA VAL A 31 7.810 -4.427 3.945 1.00 0.00 H new ATOM 0 HB VAL A 31 8.057 -5.845 1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.424 -7.900 2.001 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.431 -6.432 2.004 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.075 -7.270 3.533 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.127 -7.850 2.910 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.693 -7.196 4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.430 -6.342 3.547 1.00 0.00 H new ATOM 530 N HIS A 32 10.862 -4.548 4.695 1.00 0.00 N ATOM 531 CA HIS A 32 11.852 -4.763 5.809 1.00 0.00 C ATOM 532 C HIS A 32 11.644 -3.693 6.913 1.00 0.00 C ATOM 533 O HIS A 32 12.582 -3.053 7.368 1.00 0.00 O ATOM 534 CB HIS A 32 13.286 -4.697 5.241 1.00 0.00 C ATOM 535 CG HIS A 32 13.441 -5.702 4.127 1.00 0.00 C ATOM 536 ND1 HIS A 32 13.404 -5.333 2.790 1.00 0.00 N ATOM 537 CD2 HIS A 32 13.606 -7.064 4.135 1.00 0.00 C ATOM 538 CE1 HIS A 32 13.543 -6.453 2.058 1.00 0.00 C ATOM 539 NE2 HIS A 32 13.670 -7.536 2.828 1.00 0.00 N ATOM 0 H HIS A 32 11.193 -3.936 3.949 1.00 0.00 H new ATOM 0 HA HIS A 32 11.698 -5.746 6.254 1.00 0.00 H new ATOM 0 HB2 HIS A 32 13.494 -3.694 4.869 1.00 0.00 H new ATOM 0 HB3 HIS A 32 14.009 -4.901 6.030 1.00 0.00 H new ATOM 0 HD2 HIS A 32 13.676 -7.677 5.022 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.551 -6.474 0.978 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.789 -8.502 2.523 1.00 0.00 H new ATOM 547 N ASN A 33 10.408 -3.523 7.354 1.00 0.00 N ATOM 548 CA ASN A 33 10.078 -2.532 8.438 1.00 0.00 C ATOM 549 C ASN A 33 9.818 -3.293 9.756 1.00 0.00 C ATOM 550 O ASN A 33 10.264 -2.868 10.808 1.00 0.00 O ATOM 551 CB ASN A 33 8.842 -1.687 8.042 1.00 0.00 C ATOM 552 CG ASN A 33 7.649 -2.582 7.654 1.00 0.00 C ATOM 553 OD1 ASN A 33 7.569 -3.057 6.539 1.00 0.00 O ATOM 554 ND2 ASN A 33 6.719 -2.836 8.534 1.00 0.00 N ATOM 0 H ASN A 33 9.603 -4.040 7.000 1.00 0.00 H new ATOM 0 HA ASN A 33 10.918 -1.851 8.575 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.559 -1.042 8.874 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.097 -1.036 7.206 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.929 -3.431 8.284 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.782 -2.439 9.472 1.00 0.00 H new ATOM 561 N PHE A 34 9.124 -4.433 9.688 1.00 0.00 N ATOM 562 CA PHE A 34 8.836 -5.285 10.901 1.00 0.00 C ATOM 563 C PHE A 34 8.053 -4.474 11.962 1.00 0.00 C ATOM 564 O PHE A 34 8.568 -4.142 13.020 1.00 0.00 O ATOM 565 CB PHE A 34 10.159 -5.853 11.491 1.00 0.00 C ATOM 566 CG PHE A 34 11.117 -6.263 10.378 1.00 0.00 C ATOM 567 CD1 PHE A 34 10.807 -7.345 9.541 1.00 0.00 C ATOM 568 CD2 PHE A 34 12.305 -5.547 10.180 1.00 0.00 C ATOM 569 CE1 PHE A 34 11.684 -7.706 8.511 1.00 0.00 C ATOM 570 CE2 PHE A 34 13.181 -5.911 9.151 1.00 0.00 C ATOM 571 CZ PHE A 34 12.871 -6.990 8.317 1.00 0.00 C ATOM 0 H PHE A 34 8.742 -4.807 8.819 1.00 0.00 H new ATOM 0 HA PHE A 34 8.213 -6.126 10.597 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.631 -5.103 12.125 1.00 0.00 H new ATOM 0 HB3 PHE A 34 9.940 -6.713 12.124 1.00 0.00 H new ATOM 0 HD1 PHE A 34 9.892 -7.899 9.691 1.00 0.00 H new ATOM 0 HD2 PHE A 34 12.545 -4.713 10.823 1.00 0.00 H new ATOM 0 HE1 PHE A 34 11.444 -8.538 7.865 1.00 0.00 H new ATOM 0 HE2 PHE A 34 14.097 -5.358 9.001 1.00 0.00 H new ATOM 0 HZ PHE A 34 13.547 -7.271 7.523 1.00 0.00 H new ATOM 581 N VAL A 35 6.799 -4.166 11.671 1.00 0.00 N ATOM 582 CA VAL A 35 5.940 -3.389 12.636 1.00 0.00 C ATOM 583 C VAL A 35 4.763 -4.278 13.152 1.00 0.00 C ATOM 584 O VAL A 35 3.709 -3.777 13.518 1.00 0.00 O ATOM 585 CB VAL A 35 5.436 -2.101 11.923 1.00 0.00 C ATOM 586 CG1 VAL A 35 4.336 -2.422 10.895 1.00 0.00 C ATOM 587 CG2 VAL A 35 4.895 -1.103 12.958 1.00 0.00 C ATOM 0 H VAL A 35 6.334 -4.423 10.800 1.00 0.00 H new ATOM 0 HA VAL A 35 6.519 -3.096 13.512 1.00 0.00 H new ATOM 0 HB VAL A 35 6.282 -1.661 11.395 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.006 -1.500 10.415 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.730 -3.103 10.141 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.491 -2.890 11.400 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.545 -0.205 12.449 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.068 -1.557 13.503 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.688 -0.838 13.657 1.00 0.00 H new ATOM 597 N ALA A 36 4.952 -5.592 13.205 1.00 0.00 N ATOM 598 CA ALA A 36 3.878 -6.513 13.702 1.00 0.00 C ATOM 599 C ALA A 36 4.238 -6.976 15.126 1.00 0.00 C ATOM 600 O ALA A 36 4.980 -7.931 15.313 1.00 0.00 O ATOM 601 CB ALA A 36 3.755 -7.719 12.756 1.00 0.00 C ATOM 0 H ALA A 36 5.813 -6.059 12.921 1.00 0.00 H new ATOM 0 HA ALA A 36 2.920 -5.994 13.726 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.974 -8.388 13.118 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.500 -7.372 11.755 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.704 -8.254 12.723 1.00 0.00 H new ATOM 607 N LEU A 37 3.726 -6.282 16.124 1.00 0.00 N ATOM 608 CA LEU A 37 4.022 -6.635 17.555 1.00 0.00 C ATOM 609 C LEU A 37 2.713 -6.983 18.292 1.00 0.00 C ATOM 610 O LEU A 37 1.787 -6.178 18.261 1.00 0.00 O ATOM 611 CB LEU A 37 4.715 -5.446 18.248 1.00 0.00 C ATOM 612 CG LEU A 37 6.169 -5.324 17.758 1.00 0.00 C ATOM 613 CD1 LEU A 37 6.258 -4.266 16.652 1.00 0.00 C ATOM 614 CD2 LEU A 37 7.071 -4.913 18.927 1.00 0.00 C ATOM 615 OXT LEU A 37 2.657 -8.052 18.875 1.00 0.00 O ATOM 0 H LEU A 37 3.110 -5.478 16.005 1.00 0.00 H new ATOM 0 HA LEU A 37 4.683 -7.501 17.582 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.173 -4.525 18.036 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.697 -5.584 19.329 1.00 0.00 H new ATOM 0 HG LEU A 37 6.495 -6.287 17.364 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.289 -4.184 16.309 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.620 -4.557 15.817 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.928 -3.303 17.042 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.100 -4.827 18.579 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.740 -3.953 19.322 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.015 -5.667 19.712 1.00 0.00 H new TER 627 LEU A 37