USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 353 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc=-0.00801 X(o=-0.008,f=-0.094) USER MOD Single : A 1 ASN : amide:sc= -0.0653 K(o=-0.065,f=-3.3!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -42:sc= 0.0476 USER MOD Single : A 9 MET CE :methyl -158:sc= -0.585 (180deg=-1.99) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 23 SER OG : rot -159:sc= 1.19 USER MOD Single : A 26 ASN : amide:sc= -4.6! C(o=-4.6!,f=-3.5!) USER MOD Single : A 31 ASN : amide:sc= -3.37! C(o=-3.4!,f=-6!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -124:sc= -1.35 (180deg=-8.61!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -21:sc= -2.38! USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -29.201 15.993 3.684 1.00 0.00 N ATOM 2 CA ASN A 1 -28.006 15.420 3.001 1.00 0.00 C ATOM 3 C ASN A 1 -27.040 14.862 4.044 1.00 0.00 C ATOM 4 O ASN A 1 -26.720 15.512 5.019 1.00 0.00 O ATOM 5 CB ASN A 1 -27.303 16.516 2.198 1.00 0.00 C ATOM 6 CG ASN A 1 -26.362 15.875 1.178 1.00 0.00 C ATOM 7 OD1 ASN A 1 -26.294 14.667 1.076 1.00 0.00 O ATOM 8 ND2 ASN A 1 -25.628 16.638 0.414 1.00 0.00 N ATOM 0 H1 ASN A 1 -29.858 16.373 2.973 1.00 0.00 H new ATOM 0 H2 ASN A 1 -29.677 15.249 4.233 1.00 0.00 H new ATOM 0 H3 ASN A 1 -28.902 16.757 4.323 1.00 0.00 H new ATOM 0 HA ASN A 1 -28.322 14.620 2.331 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -28.039 17.138 1.689 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -26.742 17.169 2.867 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -24.997 16.219 -0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -25.686 17.653 0.500 1.00 0.00 H new ATOM 14 N ASP A 2 -26.569 13.662 3.844 1.00 0.00 N ATOM 15 CA ASP A 2 -25.618 13.067 4.823 1.00 0.00 C ATOM 16 C ASP A 2 -24.237 13.693 4.629 1.00 0.00 C ATOM 17 O ASP A 2 -23.728 13.779 3.529 1.00 0.00 O ATOM 18 CB ASP A 2 -25.533 11.555 4.612 1.00 0.00 C ATOM 19 CG ASP A 2 -24.608 10.946 5.666 1.00 0.00 C ATOM 20 OD1 ASP A 2 -24.208 11.668 6.564 1.00 0.00 O ATOM 21 OD2 ASP A 2 -24.312 9.767 5.557 1.00 0.00 O ATOM 0 H ASP A 2 -26.801 13.069 3.047 1.00 0.00 H new ATOM 0 HA ASP A 2 -25.970 13.264 5.836 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -26.526 11.111 4.683 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -25.157 11.337 3.612 1.00 0.00 H new ATOM 26 N ILE A 3 -23.633 14.144 5.691 1.00 0.00 N ATOM 27 CA ILE A 3 -22.291 14.781 5.580 1.00 0.00 C ATOM 28 C ILE A 3 -21.233 13.719 5.276 1.00 0.00 C ATOM 29 O ILE A 3 -20.062 14.014 5.155 1.00 0.00 O ATOM 30 CB ILE A 3 -21.953 15.476 6.897 1.00 0.00 C ATOM 31 CG1 ILE A 3 -23.028 16.520 7.203 1.00 0.00 C ATOM 32 CG2 ILE A 3 -20.593 16.166 6.778 1.00 0.00 C ATOM 33 CD1 ILE A 3 -22.801 17.087 8.603 1.00 0.00 C ATOM 0 H ILE A 3 -24.013 14.099 6.637 1.00 0.00 H new ATOM 0 HA ILE A 3 -22.304 15.512 4.771 1.00 0.00 H new ATOM 0 HB ILE A 3 -21.915 14.740 7.700 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -22.993 17.321 6.464 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.018 16.069 7.138 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -20.353 16.662 7.719 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -19.827 15.424 6.553 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.629 16.905 5.977 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -23.566 17.831 8.823 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -22.857 16.282 9.335 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -21.817 17.553 8.652 1.00 0.00 H new ATOM 45 N ARG A 4 -21.630 12.481 5.152 1.00 0.00 N ATOM 46 CA ARG A 4 -20.636 11.414 4.857 1.00 0.00 C ATOM 47 C ARG A 4 -20.307 11.432 3.364 1.00 0.00 C ATOM 48 O ARG A 4 -19.511 10.647 2.884 1.00 0.00 O ATOM 49 CB ARG A 4 -21.209 10.049 5.247 1.00 0.00 C ATOM 50 CG ARG A 4 -21.434 10.005 6.759 1.00 0.00 C ATOM 51 CD ARG A 4 -21.933 8.617 7.165 1.00 0.00 C ATOM 52 NE ARG A 4 -22.337 8.636 8.600 1.00 0.00 N ATOM 53 CZ ARG A 4 -23.130 7.709 9.066 1.00 0.00 C ATOM 54 NH1 ARG A 4 -23.576 6.773 8.275 1.00 0.00 N ATOM 55 NH2 ARG A 4 -23.479 7.725 10.323 1.00 0.00 N ATOM 0 H ARG A 4 -22.596 12.165 5.242 1.00 0.00 H new ATOM 0 HA ARG A 4 -19.727 11.593 5.432 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.149 9.874 4.723 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -20.524 9.256 4.947 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -20.506 10.236 7.282 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -22.161 10.763 7.051 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -22.778 8.326 6.542 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -21.150 7.876 7.006 1.00 0.00 H new ATOM 0 HE ARG A 4 -21.994 9.372 9.217 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -23.305 6.765 7.292 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -24.195 6.049 8.640 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -23.133 8.460 10.939 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -24.098 7.002 10.690 1.00 0.00 H new ATOM 69 N THR A 5 -20.903 12.330 2.628 1.00 0.00 N ATOM 70 CA THR A 5 -20.617 12.408 1.170 1.00 0.00 C ATOM 71 C THR A 5 -19.296 13.152 0.969 1.00 0.00 C ATOM 72 O THR A 5 -18.826 13.331 -0.136 1.00 0.00 O ATOM 73 CB THR A 5 -21.744 13.171 0.467 1.00 0.00 C ATOM 74 OG1 THR A 5 -21.708 12.888 -0.925 1.00 0.00 O ATOM 75 CG2 THR A 5 -21.563 14.673 0.689 1.00 0.00 C ATOM 0 H THR A 5 -21.576 13.013 2.975 1.00 0.00 H new ATOM 0 HA THR A 5 -20.548 11.404 0.751 1.00 0.00 H new ATOM 0 HB THR A 5 -22.705 12.860 0.877 1.00 0.00 H new ATOM 0 HG1 THR A 5 -20.779 12.899 -1.237 1.00 0.00 H new ATOM 0 HG21 THR A 5 -22.366 15.214 0.188 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.591 14.889 1.757 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.603 14.988 0.280 1.00 0.00 H new ATOM 83 N ALA A 6 -18.695 13.582 2.043 1.00 0.00 N ATOM 84 CA ALA A 6 -17.402 14.312 1.940 1.00 0.00 C ATOM 85 C ALA A 6 -16.277 13.316 1.652 1.00 0.00 C ATOM 86 O ALA A 6 -15.122 13.681 1.545 1.00 0.00 O ATOM 87 CB ALA A 6 -17.119 15.030 3.263 1.00 0.00 C ATOM 0 H ALA A 6 -19.046 13.458 2.993 1.00 0.00 H new ATOM 0 HA ALA A 6 -17.458 15.042 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.172 15.566 3.191 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.921 15.737 3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -17.061 14.298 4.069 1.00 0.00 H new ATOM 93 N ALA A 7 -16.603 12.059 1.534 1.00 0.00 N ATOM 94 CA ALA A 7 -15.554 11.037 1.263 1.00 0.00 C ATOM 95 C ALA A 7 -14.788 11.400 -0.011 1.00 0.00 C ATOM 96 O ALA A 7 -15.350 11.896 -0.968 1.00 0.00 O ATOM 97 CB ALA A 7 -16.209 9.666 1.085 1.00 0.00 C ATOM 0 H ALA A 7 -17.552 11.695 1.614 1.00 0.00 H new ATOM 0 HA ALA A 7 -14.861 11.007 2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -15.441 8.919 0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -16.748 9.400 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.905 9.701 0.247 1.00 0.00 H new ATOM 103 N ASP A 8 -13.509 11.146 -0.027 1.00 0.00 N ATOM 104 CA ASP A 8 -12.691 11.459 -1.232 1.00 0.00 C ATOM 105 C ASP A 8 -11.568 10.429 -1.340 1.00 0.00 C ATOM 106 O ASP A 8 -10.610 10.607 -2.066 1.00 0.00 O ATOM 107 CB ASP A 8 -12.098 12.863 -1.094 1.00 0.00 C ATOM 108 CG ASP A 8 -11.157 12.903 0.110 1.00 0.00 C ATOM 109 OD1 ASP A 8 -10.865 11.847 0.645 1.00 0.00 O ATOM 110 OD2 ASP A 8 -10.741 13.990 0.477 1.00 0.00 O ATOM 0 H ASP A 8 -12.992 10.732 0.749 1.00 0.00 H new ATOM 0 HA ASP A 8 -13.311 11.423 -2.128 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.557 13.131 -2.001 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -12.896 13.596 -0.970 1.00 0.00 H new ATOM 115 N MET A 9 -11.686 9.351 -0.613 1.00 0.00 N ATOM 116 CA MET A 9 -10.638 8.291 -0.649 1.00 0.00 C ATOM 117 C MET A 9 -9.279 8.878 -0.281 1.00 0.00 C ATOM 118 O MET A 9 -8.249 8.287 -0.542 1.00 0.00 O ATOM 119 CB MET A 9 -10.564 7.664 -2.043 1.00 0.00 C ATOM 120 CG MET A 9 -11.819 6.829 -2.312 1.00 0.00 C ATOM 121 SD MET A 9 -12.131 5.715 -0.917 1.00 0.00 S ATOM 122 CE MET A 9 -10.469 5.007 -0.795 1.00 0.00 C ATOM 0 H MET A 9 -12.470 9.158 0.010 1.00 0.00 H new ATOM 0 HA MET A 9 -10.903 7.521 0.076 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.469 8.445 -2.797 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.676 7.036 -2.121 1.00 0.00 H new ATOM 0 HG2 MET A 9 -12.677 7.484 -2.464 1.00 0.00 H new ATOM 0 HG3 MET A 9 -11.693 6.252 -3.228 1.00 0.00 H new ATOM 0 HE1 MET A 9 -10.520 4.045 -0.285 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.059 4.866 -1.795 1.00 0.00 H new ATOM 0 HE3 MET A 9 -9.826 5.683 -0.232 1.00 0.00 H new ATOM 132 N GLU A 10 -9.261 10.024 0.333 1.00 0.00 N ATOM 133 CA GLU A 10 -7.957 10.624 0.729 1.00 0.00 C ATOM 134 C GLU A 10 -7.357 9.778 1.854 1.00 0.00 C ATOM 135 O GLU A 10 -6.226 9.964 2.256 1.00 0.00 O ATOM 136 CB GLU A 10 -8.180 12.056 1.221 1.00 0.00 C ATOM 137 CG GLU A 10 -6.830 12.737 1.465 1.00 0.00 C ATOM 138 CD GLU A 10 -7.061 14.128 2.054 1.00 0.00 C ATOM 139 OE1 GLU A 10 -8.208 14.463 2.303 1.00 0.00 O ATOM 140 OE2 GLU A 10 -6.087 14.837 2.252 1.00 0.00 O ATOM 0 H GLU A 10 -10.087 10.570 0.578 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.278 10.646 -0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.753 12.618 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.765 12.047 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.226 12.138 2.146 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.275 12.814 0.530 1.00 0.00 H new ATOM 147 N HIS A 11 -8.111 8.841 2.361 1.00 0.00 N ATOM 148 CA HIS A 11 -7.593 7.977 3.453 1.00 0.00 C ATOM 149 C HIS A 11 -7.180 6.626 2.869 1.00 0.00 C ATOM 150 O HIS A 11 -7.971 5.930 2.266 1.00 0.00 O ATOM 151 CB HIS A 11 -8.689 7.773 4.502 1.00 0.00 C ATOM 152 CG HIS A 11 -9.060 9.097 5.109 1.00 0.00 C ATOM 153 ND1 HIS A 11 -10.206 9.788 4.734 1.00 0.00 N ATOM 154 CD2 HIS A 11 -8.454 9.872 6.068 1.00 0.00 C ATOM 155 CE1 HIS A 11 -10.248 10.924 5.456 1.00 0.00 C ATOM 156 NE2 HIS A 11 -9.205 11.021 6.281 1.00 0.00 N ATOM 0 H HIS A 11 -9.065 8.638 2.064 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.730 8.450 3.922 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -9.565 7.314 4.043 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.341 7.091 5.278 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.535 9.626 6.578 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -11.030 11.665 5.377 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.001 11.780 6.932 1.00 0.00 H new ATOM 165 N CYS A 12 -5.946 6.254 3.046 1.00 0.00 N ATOM 166 CA CYS A 12 -5.472 4.951 2.502 1.00 0.00 C ATOM 167 C CYS A 12 -5.453 3.913 3.622 1.00 0.00 C ATOM 168 O CYS A 12 -5.133 4.215 4.753 1.00 0.00 O ATOM 169 CB CYS A 12 -4.059 5.120 1.952 1.00 0.00 C ATOM 170 SG CYS A 12 -4.046 6.429 0.703 1.00 0.00 S ATOM 0 H CYS A 12 -5.241 6.797 3.545 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.140 4.621 1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.371 5.368 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.714 4.183 1.515 1.00 0.00 H new ATOM 175 N ALA A 13 -5.793 2.694 3.317 1.00 0.00 N ATOM 176 CA ALA A 13 -5.791 1.638 4.370 1.00 0.00 C ATOM 177 C ALA A 13 -5.176 0.355 3.811 1.00 0.00 C ATOM 178 O ALA A 13 -5.244 0.092 2.628 1.00 0.00 O ATOM 179 CB ALA A 13 -7.227 1.371 4.817 1.00 0.00 C ATOM 0 H ALA A 13 -6.072 2.381 2.387 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.201 1.973 5.223 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.231 0.599 5.587 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.659 2.287 5.219 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.817 1.035 3.964 1.00 0.00 H new ATOM 185 N ASP A 14 -4.583 -0.452 4.651 1.00 0.00 N ATOM 186 CA ASP A 14 -3.978 -1.721 4.155 1.00 0.00 C ATOM 187 C ASP A 14 -5.090 -2.688 3.745 1.00 0.00 C ATOM 188 O ASP A 14 -6.105 -2.800 4.405 1.00 0.00 O ATOM 189 CB ASP A 14 -3.132 -2.356 5.262 1.00 0.00 C ATOM 190 CG ASP A 14 -1.916 -1.475 5.545 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.470 -0.802 4.630 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.451 -1.488 6.673 1.00 0.00 O ATOM 0 H ASP A 14 -4.492 -0.288 5.654 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.344 -1.507 3.294 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.728 -2.473 6.167 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.810 -3.353 4.961 1.00 0.00 H new ATOM 197 N GLU A 15 -4.912 -3.389 2.659 1.00 0.00 N ATOM 198 CA GLU A 15 -5.961 -4.347 2.212 1.00 0.00 C ATOM 199 C GLU A 15 -6.166 -5.419 3.281 1.00 0.00 C ATOM 200 O GLU A 15 -5.229 -5.880 3.902 1.00 0.00 O ATOM 201 CB GLU A 15 -5.527 -5.007 0.900 1.00 0.00 C ATOM 202 CG GLU A 15 -6.220 -4.312 -0.274 1.00 0.00 C ATOM 203 CD GLU A 15 -6.100 -2.794 -0.124 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.169 -2.351 0.529 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.947 -2.099 -0.661 1.00 0.00 O ATOM 0 H GLU A 15 -4.086 -3.340 2.063 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.897 -3.810 2.055 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.445 -4.941 0.788 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.783 -6.067 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.769 -4.630 -1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.270 -4.601 -0.310 1.00 0.00 H new ATOM 212 N LYS A 16 -7.386 -5.814 3.501 1.00 0.00 N ATOM 213 CA LYS A 16 -7.662 -6.853 4.528 1.00 0.00 C ATOM 214 C LYS A 16 -7.496 -8.243 3.917 1.00 0.00 C ATOM 215 O LYS A 16 -7.235 -9.209 4.607 1.00 0.00 O ATOM 216 CB LYS A 16 -9.095 -6.689 5.034 1.00 0.00 C ATOM 217 CG LYS A 16 -10.075 -6.955 3.889 1.00 0.00 C ATOM 218 CD LYS A 16 -11.496 -6.657 4.364 1.00 0.00 C ATOM 219 CE LYS A 16 -12.503 -7.166 3.329 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.524 -6.244 2.160 1.00 0.00 N ATOM 0 H LYS A 16 -8.208 -5.460 3.011 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.962 -6.740 5.355 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.283 -7.380 5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.241 -5.682 5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.827 -6.331 3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.998 -7.992 3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.676 -7.136 5.327 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.623 -5.585 4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.233 -8.172 3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.496 -7.230 3.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.208 -6.590 1.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.801 -5.292 2.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.577 -6.205 1.731 1.00 0.00 H new ATOM 234 N ASN A 17 -7.648 -8.354 2.627 1.00 0.00 N ATOM 235 CA ASN A 17 -7.504 -9.681 1.973 1.00 0.00 C ATOM 236 C ASN A 17 -6.042 -9.908 1.587 1.00 0.00 C ATOM 237 O ASN A 17 -5.679 -10.952 1.084 1.00 0.00 O ATOM 238 CB ASN A 17 -8.379 -9.715 0.722 1.00 0.00 C ATOM 239 CG ASN A 17 -9.829 -9.436 1.119 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.379 -10.107 1.969 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.471 -8.456 0.546 1.00 0.00 N ATOM 0 H ASN A 17 -7.866 -7.581 1.998 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.816 -10.467 2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.036 -8.971 0.003 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.303 -10.688 0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.435 -8.253 0.812 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.009 -7.892 -0.168 1.00 0.00 H new ATOM 248 N PHE A 18 -5.204 -8.938 1.819 1.00 0.00 N ATOM 249 CA PHE A 18 -3.765 -9.094 1.464 1.00 0.00 C ATOM 250 C PHE A 18 -2.925 -9.128 2.745 1.00 0.00 C ATOM 251 O PHE A 18 -3.127 -8.345 3.651 1.00 0.00 O ATOM 252 CB PHE A 18 -3.323 -7.915 0.599 1.00 0.00 C ATOM 253 CG PHE A 18 -1.953 -8.196 0.029 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.833 -8.859 -1.197 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.808 -7.794 0.724 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.564 -9.120 -1.728 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.460 -8.056 0.193 1.00 0.00 C ATOM 258 CZ PHE A 18 0.582 -8.720 -1.035 1.00 0.00 C ATOM 0 H PHE A 18 -5.453 -8.043 2.239 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.626 -10.023 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.038 -7.753 -0.207 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.301 -7.002 1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.718 -9.169 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.902 -7.282 1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.471 -9.631 -2.675 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.345 -7.746 0.730 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.560 -8.922 -1.445 1.00 0.00 H new ATOM 268 N ASP A 19 -1.981 -10.026 2.827 1.00 0.00 N ATOM 269 CA ASP A 19 -1.129 -10.102 4.049 1.00 0.00 C ATOM 270 C ASP A 19 -0.006 -9.066 3.945 1.00 0.00 C ATOM 271 O ASP A 19 1.089 -9.368 3.511 1.00 0.00 O ATOM 272 CB ASP A 19 -0.521 -11.501 4.162 1.00 0.00 C ATOM 273 CG ASP A 19 -1.639 -12.537 4.245 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.766 -12.147 4.501 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.349 -13.706 4.048 1.00 0.00 O ATOM 0 H ASP A 19 -1.763 -10.710 2.102 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.736 -9.899 4.931 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.114 -11.704 3.300 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.113 -11.563 5.046 1.00 0.00 H new ATOM 280 N CYS A 20 -0.268 -7.848 4.330 1.00 0.00 N ATOM 281 CA CYS A 20 0.783 -6.793 4.246 1.00 0.00 C ATOM 282 C CYS A 20 1.878 -7.079 5.274 1.00 0.00 C ATOM 283 O CYS A 20 3.047 -6.861 5.032 1.00 0.00 O ATOM 284 CB CYS A 20 0.156 -5.433 4.546 1.00 0.00 C ATOM 285 SG CYS A 20 -1.355 -5.245 3.570 1.00 0.00 S ATOM 0 H CYS A 20 -1.166 -7.536 4.700 1.00 0.00 H new ATOM 0 HA CYS A 20 1.215 -6.789 3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.071 -5.351 5.609 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.859 -4.635 4.307 1.00 0.00 H new ATOM 290 N ARG A 21 1.497 -7.564 6.420 1.00 0.00 N ATOM 291 CA ARG A 21 2.497 -7.865 7.476 1.00 0.00 C ATOM 292 C ARG A 21 3.507 -8.881 6.934 1.00 0.00 C ATOM 293 O ARG A 21 4.702 -8.726 7.084 1.00 0.00 O ATOM 294 CB ARG A 21 1.765 -8.454 8.682 1.00 0.00 C ATOM 295 CG ARG A 21 2.588 -8.231 9.952 1.00 0.00 C ATOM 296 CD ARG A 21 4.004 -8.766 9.756 1.00 0.00 C ATOM 297 NE ARG A 21 4.670 -8.879 11.084 1.00 0.00 N ATOM 298 CZ ARG A 21 5.943 -8.615 11.208 1.00 0.00 C ATOM 299 NH1 ARG A 21 6.651 -8.290 10.159 1.00 0.00 N ATOM 300 NH2 ARG A 21 6.509 -8.679 12.382 1.00 0.00 N ATOM 0 H ARG A 21 0.529 -7.766 6.671 1.00 0.00 H new ATOM 0 HA ARG A 21 3.025 -6.958 7.772 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.785 -7.988 8.787 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.596 -9.520 8.530 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.622 -7.168 10.192 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.114 -8.733 10.795 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.974 -9.739 9.266 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.571 -8.100 9.106 1.00 0.00 H new ATOM 0 HE ARG A 21 4.129 -9.164 11.900 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.210 -8.242 9.241 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.645 -8.084 10.258 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.957 -8.935 13.201 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.503 -8.473 12.481 1.00 0.00 H new ATOM 314 N ARG A 22 3.035 -9.911 6.287 1.00 0.00 N ATOM 315 CA ARG A 22 3.968 -10.924 5.720 1.00 0.00 C ATOM 316 C ARG A 22 4.723 -10.313 4.544 1.00 0.00 C ATOM 317 O ARG A 22 5.918 -10.466 4.408 1.00 0.00 O ATOM 318 CB ARG A 22 3.167 -12.137 5.246 1.00 0.00 C ATOM 319 CG ARG A 22 3.877 -12.788 4.061 1.00 0.00 C ATOM 320 CD ARG A 22 3.292 -14.180 3.816 1.00 0.00 C ATOM 321 NE ARG A 22 4.001 -14.825 2.677 1.00 0.00 N ATOM 322 CZ ARG A 22 3.408 -15.751 1.979 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.188 -16.110 2.274 1.00 0.00 N ATOM 324 NH2 ARG A 22 4.031 -16.318 0.981 1.00 0.00 N ATOM 0 H ARG A 22 2.045 -10.094 6.127 1.00 0.00 H new ATOM 0 HA ARG A 22 4.681 -11.237 6.482 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.061 -12.856 6.059 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.161 -11.831 4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.760 -12.171 3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.946 -12.861 4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.392 -14.791 4.713 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.226 -14.105 3.599 1.00 0.00 H new ATOM 0 HE ARG A 22 4.952 -14.541 2.443 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.699 -15.665 3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.723 -16.835 1.727 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.983 -16.036 0.748 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.566 -17.043 0.435 1.00 0.00 H new ATOM 338 N SER A 23 4.030 -9.621 3.693 1.00 0.00 N ATOM 339 CA SER A 23 4.699 -8.993 2.528 1.00 0.00 C ATOM 340 C SER A 23 5.696 -7.934 3.018 1.00 0.00 C ATOM 341 O SER A 23 6.756 -7.760 2.451 1.00 0.00 O ATOM 342 CB SER A 23 3.642 -8.347 1.634 1.00 0.00 C ATOM 343 OG SER A 23 2.805 -9.364 1.100 1.00 0.00 O ATOM 0 H SER A 23 3.024 -9.462 3.754 1.00 0.00 H new ATOM 0 HA SER A 23 5.240 -9.749 1.958 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.049 -7.633 2.207 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.120 -7.790 0.828 1.00 0.00 H new ATOM 0 HG SER A 23 2.358 -9.030 0.294 1.00 0.00 H new ATOM 349 N LEU A 24 5.365 -7.225 4.064 1.00 0.00 N ATOM 350 CA LEU A 24 6.298 -6.179 4.582 1.00 0.00 C ATOM 351 C LEU A 24 7.603 -6.822 5.064 1.00 0.00 C ATOM 352 O LEU A 24 8.682 -6.384 4.717 1.00 0.00 O ATOM 353 CB LEU A 24 5.641 -5.442 5.753 1.00 0.00 C ATOM 354 CG LEU A 24 6.614 -4.403 6.320 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.738 -3.223 5.355 1.00 0.00 C ATOM 356 CD2 LEU A 24 6.095 -3.902 7.672 1.00 0.00 C ATOM 0 H LEU A 24 4.492 -7.323 4.582 1.00 0.00 H new ATOM 0 HA LEU A 24 6.520 -5.478 3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.725 -4.953 5.420 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.359 -6.152 6.530 1.00 0.00 H new ATOM 0 HG LEU A 24 7.593 -4.864 6.450 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.431 -2.489 5.765 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.111 -3.577 4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.760 -2.761 5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.787 -3.163 8.076 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.114 -3.446 7.539 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.015 -4.740 8.364 1.00 0.00 H new ATOM 368 N ARG A 25 7.518 -7.852 5.862 1.00 0.00 N ATOM 369 CA ARG A 25 8.764 -8.504 6.360 1.00 0.00 C ATOM 370 C ARG A 25 9.471 -9.188 5.192 1.00 0.00 C ATOM 371 O ARG A 25 10.666 -9.403 5.216 1.00 0.00 O ATOM 372 CB ARG A 25 8.421 -9.533 7.441 1.00 0.00 C ATOM 373 CG ARG A 25 7.547 -10.633 6.845 1.00 0.00 C ATOM 374 CD ARG A 25 7.046 -11.554 7.957 1.00 0.00 C ATOM 375 NE ARG A 25 6.297 -12.690 7.352 1.00 0.00 N ATOM 376 CZ ARG A 25 5.380 -13.310 8.044 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.133 -12.950 9.274 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.712 -14.293 7.506 1.00 0.00 N ATOM 0 H ARG A 25 6.646 -8.268 6.189 1.00 0.00 H new ATOM 0 HA ARG A 25 9.422 -7.751 6.793 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.335 -9.963 7.850 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.900 -9.048 8.266 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.702 -10.192 6.316 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.116 -11.207 6.114 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.886 -11.927 8.542 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.402 -11.001 8.641 1.00 0.00 H new ATOM 0 HE ARG A 25 6.501 -12.984 6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.657 -12.183 9.696 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.416 -13.435 9.813 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.906 -14.576 6.546 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.995 -14.778 8.046 1.00 0.00 H new ATOM 392 N ASN A 26 8.741 -9.517 4.164 1.00 0.00 N ATOM 393 CA ASN A 26 9.366 -10.172 2.984 1.00 0.00 C ATOM 394 C ASN A 26 10.101 -9.114 2.163 1.00 0.00 C ATOM 395 O ASN A 26 10.726 -9.410 1.165 1.00 0.00 O ATOM 396 CB ASN A 26 8.275 -10.808 2.122 1.00 0.00 C ATOM 397 CG ASN A 26 7.638 -11.978 2.875 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.235 -12.535 3.773 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.438 -12.369 2.547 1.00 0.00 N ATOM 0 H ASN A 26 7.736 -9.360 4.091 1.00 0.00 H new ATOM 0 HA ASN A 26 10.065 -10.940 3.314 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.516 -10.066 1.874 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.699 -11.157 1.181 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.000 -13.144 3.045 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.937 -11.900 1.792 1.00 0.00 H new ATOM 406 N GLY A 27 10.028 -7.882 2.577 1.00 0.00 N ATOM 407 CA GLY A 27 10.717 -6.802 1.820 1.00 0.00 C ATOM 408 C GLY A 27 9.864 -6.424 0.613 1.00 0.00 C ATOM 409 O GLY A 27 10.343 -5.863 -0.352 1.00 0.00 O ATOM 0 H GLY A 27 9.521 -7.575 3.407 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.872 -5.933 2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.702 -7.138 1.495 1.00 0.00 H new ATOM 413 N ASP A 28 8.597 -6.733 0.660 1.00 0.00 N ATOM 414 CA ASP A 28 7.705 -6.398 -0.480 1.00 0.00 C ATOM 415 C ASP A 28 7.751 -4.890 -0.728 1.00 0.00 C ATOM 416 O ASP A 28 7.776 -4.435 -1.855 1.00 0.00 O ATOM 417 CB ASP A 28 6.276 -6.829 -0.141 1.00 0.00 C ATOM 418 CG ASP A 28 5.406 -6.747 -1.393 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.444 -5.720 -2.045 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.714 -7.711 -1.676 1.00 0.00 O ATOM 0 H ASP A 28 8.142 -7.204 1.442 1.00 0.00 H new ATOM 0 HA ASP A 28 8.035 -6.919 -1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.275 -7.847 0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.868 -6.188 0.640 1.00 0.00 H new ATOM 425 N CYS A 29 7.781 -4.112 0.317 1.00 0.00 N ATOM 426 CA CYS A 29 7.846 -2.634 0.141 1.00 0.00 C ATOM 427 C CYS A 29 9.190 -2.275 -0.489 1.00 0.00 C ATOM 428 O CYS A 29 9.367 -1.207 -1.040 1.00 0.00 O ATOM 429 CB CYS A 29 7.731 -1.956 1.508 1.00 0.00 C ATOM 430 SG CYS A 29 6.293 -2.607 2.390 1.00 0.00 S ATOM 0 H CYS A 29 7.763 -4.435 1.285 1.00 0.00 H new ATOM 0 HA CYS A 29 7.031 -2.298 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.636 -2.131 2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.636 -0.877 1.383 1.00 0.00 H new ATOM 435 N ASP A 30 10.145 -3.161 -0.396 1.00 0.00 N ATOM 436 CA ASP A 30 11.490 -2.882 -0.970 1.00 0.00 C ATOM 437 C ASP A 30 11.626 -3.539 -2.347 1.00 0.00 C ATOM 438 O ASP A 30 12.668 -3.477 -2.967 1.00 0.00 O ATOM 439 CB ASP A 30 12.558 -3.452 -0.036 1.00 0.00 C ATOM 440 CG ASP A 30 12.525 -2.707 1.301 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.920 -1.650 1.352 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.104 -3.209 2.250 1.00 0.00 O ATOM 0 H ASP A 30 10.049 -4.071 0.056 1.00 0.00 H new ATOM 0 HA ASP A 30 11.617 -1.805 -1.076 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.384 -4.516 0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.543 -3.356 -0.493 1.00 0.00 H new ATOM 447 N ASN A 31 10.592 -4.175 -2.827 1.00 0.00 N ATOM 448 CA ASN A 31 10.684 -4.838 -4.157 1.00 0.00 C ATOM 449 C ASN A 31 10.027 -3.956 -5.218 1.00 0.00 C ATOM 450 O ASN A 31 8.841 -3.697 -5.182 1.00 0.00 O ATOM 451 CB ASN A 31 9.970 -6.186 -4.091 1.00 0.00 C ATOM 452 CG ASN A 31 10.291 -7.002 -5.342 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.930 -6.518 -6.255 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.874 -8.235 -5.418 1.00 0.00 N ATOM 0 H ASN A 31 9.691 -4.264 -2.357 1.00 0.00 H new ATOM 0 HA ASN A 31 11.730 -4.990 -4.421 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.283 -6.731 -3.200 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.894 -6.034 -4.011 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.084 -8.794 -6.245 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.338 -8.640 -4.651 1.00 0.00 H new ATOM 461 N ASP A 32 10.795 -3.496 -6.168 1.00 0.00 N ATOM 462 CA ASP A 32 10.225 -2.633 -7.238 1.00 0.00 C ATOM 463 C ASP A 32 9.097 -3.389 -7.936 1.00 0.00 C ATOM 464 O ASP A 32 8.113 -2.815 -8.361 1.00 0.00 O ATOM 465 CB ASP A 32 11.316 -2.297 -8.257 1.00 0.00 C ATOM 466 CG ASP A 32 12.413 -1.474 -7.581 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.165 -0.967 -6.500 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.485 -1.366 -8.155 1.00 0.00 O ATOM 0 H ASP A 32 11.795 -3.682 -6.248 1.00 0.00 H new ATOM 0 HA ASP A 32 9.840 -1.711 -6.802 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.737 -3.214 -8.670 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.890 -1.739 -9.090 1.00 0.00 H new ATOM 473 N ASP A 33 9.244 -4.675 -8.062 1.00 0.00 N ATOM 474 CA ASP A 33 8.198 -5.490 -8.738 1.00 0.00 C ATOM 475 C ASP A 33 6.909 -5.486 -7.912 1.00 0.00 C ATOM 476 O ASP A 33 5.827 -5.646 -8.439 1.00 0.00 O ATOM 477 CB ASP A 33 8.707 -6.926 -8.886 1.00 0.00 C ATOM 478 CG ASP A 33 7.768 -7.710 -9.806 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.815 -7.121 -10.288 1.00 0.00 O ATOM 480 OD2 ASP A 33 8.021 -8.886 -10.013 1.00 0.00 O ATOM 0 H ASP A 33 10.049 -5.202 -7.724 1.00 0.00 H new ATOM 0 HA ASP A 33 7.986 -5.066 -9.719 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.717 -6.924 -9.296 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.760 -7.406 -7.909 1.00 0.00 H new ATOM 485 N LYS A 34 7.013 -5.327 -6.621 1.00 0.00 N ATOM 486 CA LYS A 34 5.785 -5.339 -5.781 1.00 0.00 C ATOM 487 C LYS A 34 5.486 -3.932 -5.273 1.00 0.00 C ATOM 488 O LYS A 34 4.502 -3.703 -4.600 1.00 0.00 O ATOM 489 CB LYS A 34 6.002 -6.267 -4.590 1.00 0.00 C ATOM 490 CG LYS A 34 6.594 -7.585 -5.084 1.00 0.00 C ATOM 491 CD LYS A 34 6.458 -8.647 -3.993 1.00 0.00 C ATOM 492 CE LYS A 34 7.147 -9.935 -4.447 1.00 0.00 C ATOM 493 NZ LYS A 34 7.339 -10.833 -3.275 1.00 0.00 N ATOM 0 H LYS A 34 7.888 -5.190 -6.116 1.00 0.00 H new ATOM 0 HA LYS A 34 4.944 -5.690 -6.379 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.672 -5.801 -3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.057 -6.448 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.080 -7.910 -5.989 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.644 -7.449 -5.345 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.905 -8.290 -3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.405 -8.839 -3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.545 -10.434 -5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.109 -9.704 -4.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.807 -11.709 -3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.930 -10.355 -2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.414 -11.063 -2.858 1.00 0.00 H new ATOM 507 N LEU A 35 6.330 -2.985 -5.581 1.00 0.00 N ATOM 508 CA LEU A 35 6.082 -1.600 -5.100 1.00 0.00 C ATOM 509 C LEU A 35 4.659 -1.184 -5.474 1.00 0.00 C ATOM 510 O LEU A 35 3.931 -0.632 -4.672 1.00 0.00 O ATOM 511 CB LEU A 35 7.091 -0.647 -5.744 1.00 0.00 C ATOM 512 CG LEU A 35 8.334 -0.530 -4.858 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.369 0.360 -5.546 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.946 0.093 -3.518 1.00 0.00 C ATOM 0 H LEU A 35 7.174 -3.110 -6.141 1.00 0.00 H new ATOM 0 HA LEU A 35 6.196 -1.560 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.371 -1.013 -6.732 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.639 0.335 -5.884 1.00 0.00 H new ATOM 0 HG LEU A 35 8.756 -1.521 -4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.254 0.443 -4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.647 -0.079 -6.504 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.945 1.351 -5.710 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.830 0.177 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.525 1.084 -3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.206 -0.537 -3.025 1.00 0.00 H new ATOM 526 N LEU A 36 4.249 -1.458 -6.682 1.00 0.00 N ATOM 527 CA LEU A 36 2.866 -1.094 -7.093 1.00 0.00 C ATOM 528 C LEU A 36 1.866 -1.955 -6.318 1.00 0.00 C ATOM 529 O LEU A 36 0.819 -1.494 -5.911 1.00 0.00 O ATOM 530 CB LEU A 36 2.696 -1.331 -8.595 1.00 0.00 C ATOM 531 CG LEU A 36 1.318 -0.833 -9.037 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.437 -0.122 -10.385 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.364 -2.021 -9.173 1.00 0.00 C ATOM 0 H LEU A 36 4.811 -1.917 -7.399 1.00 0.00 H new ATOM 0 HA LEU A 36 2.686 -0.041 -6.875 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.478 -0.809 -9.147 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.801 -2.392 -8.821 1.00 0.00 H new ATOM 0 HG LEU A 36 0.931 -0.138 -8.292 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.455 0.232 -10.698 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.115 0.726 -10.290 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.827 -0.816 -11.129 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.617 -1.666 -9.488 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.753 -2.717 -9.916 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.275 -2.528 -8.212 1.00 0.00 H new ATOM 545 N GLU A 37 2.183 -3.204 -6.106 1.00 0.00 N ATOM 546 CA GLU A 37 1.246 -4.085 -5.355 1.00 0.00 C ATOM 547 C GLU A 37 1.042 -3.516 -3.952 1.00 0.00 C ATOM 548 O GLU A 37 -0.047 -3.526 -3.420 1.00 0.00 O ATOM 549 CB GLU A 37 1.840 -5.494 -5.247 1.00 0.00 C ATOM 550 CG GLU A 37 2.015 -6.090 -6.646 1.00 0.00 C ATOM 551 CD GLU A 37 2.538 -7.522 -6.528 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.925 -7.903 -5.435 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.547 -8.212 -7.533 1.00 0.00 O ATOM 0 H GLU A 37 3.046 -3.650 -6.419 1.00 0.00 H new ATOM 0 HA GLU A 37 0.291 -4.133 -5.879 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.802 -5.455 -4.735 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.186 -6.130 -4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.064 -6.082 -7.178 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.711 -5.484 -7.227 1.00 0.00 H new ATOM 560 N MET A 38 2.083 -3.015 -3.350 1.00 0.00 N ATOM 561 CA MET A 38 1.944 -2.443 -1.983 1.00 0.00 C ATOM 562 C MET A 38 1.168 -1.129 -2.047 1.00 0.00 C ATOM 563 O MET A 38 0.242 -0.908 -1.294 1.00 0.00 O ATOM 564 CB MET A 38 3.329 -2.181 -1.408 1.00 0.00 C ATOM 565 CG MET A 38 4.030 -3.511 -1.144 1.00 0.00 C ATOM 566 SD MET A 38 3.110 -4.445 0.108 1.00 0.00 S ATOM 567 CE MET A 38 2.285 -5.604 -1.014 1.00 0.00 C ATOM 0 H MET A 38 3.023 -2.977 -3.745 1.00 0.00 H new ATOM 0 HA MET A 38 1.406 -3.148 -1.349 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.915 -1.580 -2.103 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.248 -1.610 -0.483 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.097 -4.088 -2.066 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.050 -3.335 -0.804 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.206 -5.546 -0.869 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.527 -5.347 -2.045 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.625 -6.618 -0.804 1.00 0.00 H new ATOM 577 N GLY A 39 1.532 -0.257 -2.945 1.00 0.00 N ATOM 578 CA GLY A 39 0.805 1.035 -3.054 1.00 0.00 C ATOM 579 C GLY A 39 -0.680 0.741 -3.231 1.00 0.00 C ATOM 580 O GLY A 39 -1.535 1.514 -2.846 1.00 0.00 O ATOM 0 H GLY A 39 2.299 -0.384 -3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.968 1.638 -2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.181 1.611 -3.900 1.00 0.00 H new ATOM 584 N TYR A 40 -0.989 -0.380 -3.816 1.00 0.00 N ATOM 585 CA TYR A 40 -2.409 -0.749 -4.032 1.00 0.00 C ATOM 586 C TYR A 40 -2.905 -1.644 -2.893 1.00 0.00 C ATOM 587 O TYR A 40 -3.886 -1.346 -2.240 1.00 0.00 O ATOM 588 CB TYR A 40 -2.524 -1.509 -5.351 1.00 0.00 C ATOM 589 CG TYR A 40 -3.934 -2.011 -5.505 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.296 -3.242 -4.947 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.877 -1.250 -6.196 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.605 -3.714 -5.082 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.189 -1.720 -6.332 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.553 -2.953 -5.776 1.00 0.00 C ATOM 595 OH TYR A 40 -7.846 -3.414 -5.910 1.00 0.00 O ATOM 0 H TYR A 40 -0.310 -1.061 -4.156 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.015 0.156 -4.060 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.263 -0.858 -6.185 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.823 -2.344 -5.367 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.564 -3.828 -4.412 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.596 -0.300 -6.625 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.884 -4.664 -4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.921 -1.132 -6.866 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.374 -2.763 -6.418 1.00 0.00 H new ATOM 605 N TYR A 41 -2.253 -2.752 -2.666 1.00 0.00 N ATOM 606 CA TYR A 41 -2.703 -3.678 -1.590 1.00 0.00 C ATOM 607 C TYR A 41 -2.347 -3.133 -0.204 1.00 0.00 C ATOM 608 O TYR A 41 -3.114 -3.254 0.728 1.00 0.00 O ATOM 609 CB TYR A 41 -2.044 -5.049 -1.781 1.00 0.00 C ATOM 610 CG TYR A 41 -2.649 -5.747 -2.976 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.916 -6.332 -2.873 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.945 -5.814 -4.186 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.481 -6.984 -3.976 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.510 -6.466 -5.290 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.778 -7.051 -5.184 1.00 0.00 C ATOM 616 OH TYR A 41 -4.332 -7.698 -6.272 1.00 0.00 O ATOM 0 H TYR A 41 -1.427 -3.056 -3.181 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.787 -3.772 -1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.970 -4.929 -1.924 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.181 -5.656 -0.886 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.459 -6.281 -1.941 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.967 -5.363 -4.267 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.459 -7.435 -3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.968 -6.517 -6.223 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.713 -7.651 -7.030 1.00 0.00 H new ATOM 626 N CYS A 42 -1.188 -2.559 -0.042 1.00 0.00 N ATOM 627 CA CYS A 42 -0.816 -2.049 1.309 1.00 0.00 C ATOM 628 C CYS A 42 -0.043 -0.733 1.207 1.00 0.00 C ATOM 629 O CYS A 42 1.141 -0.676 1.496 1.00 0.00 O ATOM 630 CB CYS A 42 0.047 -3.094 2.004 1.00 0.00 C ATOM 631 SG CYS A 42 -0.681 -4.728 1.743 1.00 0.00 S ATOM 0 H CYS A 42 -0.491 -2.422 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.726 -1.863 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.062 -3.067 1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.114 -2.878 3.070 1.00 0.00 H new ATOM 636 N PRO A 43 -0.712 0.320 0.819 1.00 0.00 N ATOM 637 CA PRO A 43 -0.085 1.667 0.688 1.00 0.00 C ATOM 638 C PRO A 43 0.368 2.216 2.044 1.00 0.00 C ATOM 639 O PRO A 43 1.347 2.931 2.147 1.00 0.00 O ATOM 640 CB PRO A 43 -1.203 2.541 0.107 1.00 0.00 C ATOM 641 CG PRO A 43 -2.474 1.833 0.444 1.00 0.00 C ATOM 642 CD PRO A 43 -2.139 0.347 0.466 1.00 0.00 C ATOM 0 HA PRO A 43 0.809 1.640 0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.184 3.542 0.539 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.091 2.657 -0.971 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.857 2.160 1.410 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.247 2.047 -0.294 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.743 -0.190 1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.322 -0.120 -0.502 1.00 0.00 H new ATOM 650 N VAL A 44 -0.355 1.898 3.081 1.00 0.00 N ATOM 651 CA VAL A 44 0.013 2.399 4.432 1.00 0.00 C ATOM 652 C VAL A 44 1.135 1.542 5.031 1.00 0.00 C ATOM 653 O VAL A 44 2.072 2.052 5.612 1.00 0.00 O ATOM 654 CB VAL A 44 -1.222 2.342 5.331 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.847 2.764 6.753 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.287 3.293 4.781 1.00 0.00 C ATOM 0 H VAL A 44 -1.188 1.310 3.050 1.00 0.00 H new ATOM 0 HA VAL A 44 0.369 3.426 4.355 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.611 1.324 5.351 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.730 2.722 7.390 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.085 2.089 7.144 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.458 3.782 6.740 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.171 3.257 5.418 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.893 4.309 4.764 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.557 2.991 3.769 1.00 0.00 H new ATOM 666 N THR A 45 1.038 0.246 4.909 1.00 0.00 N ATOM 667 CA THR A 45 2.091 -0.645 5.489 1.00 0.00 C ATOM 668 C THR A 45 3.460 -0.331 4.882 1.00 0.00 C ATOM 669 O THR A 45 4.469 -0.377 5.558 1.00 0.00 O ATOM 670 CB THR A 45 1.746 -2.106 5.198 1.00 0.00 C ATOM 671 OG1 THR A 45 0.436 -2.385 5.667 1.00 0.00 O ATOM 672 CG2 THR A 45 2.750 -3.017 5.905 1.00 0.00 C ATOM 0 H THR A 45 0.276 -0.237 4.433 1.00 0.00 H new ATOM 0 HA THR A 45 2.129 -0.474 6.565 1.00 0.00 H new ATOM 0 HB THR A 45 1.791 -2.284 4.124 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.182 -1.722 6.343 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.505 -4.059 5.698 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.755 -2.802 5.542 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.707 -2.841 6.980 1.00 0.00 H new ATOM 680 N CYS A 46 3.517 -0.042 3.613 1.00 0.00 N ATOM 681 CA CYS A 46 4.842 0.240 2.990 1.00 0.00 C ATOM 682 C CYS A 46 5.216 1.714 3.163 1.00 0.00 C ATOM 683 O CYS A 46 6.348 2.100 2.946 1.00 0.00 O ATOM 684 CB CYS A 46 4.796 -0.124 1.510 1.00 0.00 C ATOM 685 SG CYS A 46 4.704 -1.925 1.348 1.00 0.00 S ATOM 0 H CYS A 46 2.715 0.011 2.985 1.00 0.00 H new ATOM 0 HA CYS A 46 5.602 -0.363 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.933 0.341 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.683 0.255 1.001 1.00 0.00 H new ATOM 690 N GLY A 47 4.292 2.534 3.586 1.00 0.00 N ATOM 691 CA GLY A 47 4.624 3.970 3.810 1.00 0.00 C ATOM 692 C GLY A 47 4.500 4.792 2.522 1.00 0.00 C ATOM 693 O GLY A 47 5.302 5.668 2.269 1.00 0.00 O ATOM 0 H GLY A 47 3.326 2.273 3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.960 4.382 4.569 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.640 4.052 4.197 1.00 0.00 H new ATOM 697 N PHE A 48 3.493 4.557 1.726 1.00 0.00 N ATOM 698 CA PHE A 48 3.328 5.379 0.490 1.00 0.00 C ATOM 699 C PHE A 48 2.141 6.307 0.696 1.00 0.00 C ATOM 700 O PHE A 48 1.952 7.273 -0.017 1.00 0.00 O ATOM 701 CB PHE A 48 3.045 4.483 -0.714 1.00 0.00 C ATOM 702 CG PHE A 48 4.164 3.491 -0.893 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.482 3.934 -1.048 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.878 2.124 -0.903 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.516 3.006 -1.213 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.911 1.195 -1.069 1.00 0.00 C ATOM 707 CZ PHE A 48 6.230 1.637 -1.224 1.00 0.00 C ATOM 0 H PHE A 48 2.783 3.840 1.874 1.00 0.00 H new ATOM 0 HA PHE A 48 4.242 5.942 0.303 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.101 3.957 -0.572 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.939 5.090 -1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.701 4.992 -1.040 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.860 1.784 -0.783 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.534 3.346 -1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.691 0.138 -1.078 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.028 0.920 -1.352 1.00 0.00 H new ATOM 717 N CYS A 49 1.340 6.013 1.676 1.00 0.00 N ATOM 718 CA CYS A 49 0.152 6.860 1.954 1.00 0.00 C ATOM 719 C CYS A 49 -0.044 6.961 3.465 1.00 0.00 C ATOM 720 O CYS A 49 0.662 6.340 4.234 1.00 0.00 O ATOM 721 CB CYS A 49 -1.083 6.223 1.319 1.00 0.00 C ATOM 722 SG CYS A 49 -2.367 7.481 1.107 1.00 0.00 S ATOM 0 H CYS A 49 1.458 5.216 2.302 1.00 0.00 H new ATOM 0 HA CYS A 49 0.300 7.856 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.825 5.785 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.452 5.413 1.948 1.00 0.00 H new ATOM 727 N GLU A 50 -0.998 7.732 3.897 1.00 0.00 N ATOM 728 CA GLU A 50 -1.241 7.866 5.358 1.00 0.00 C ATOM 729 C GLU A 50 -2.414 6.965 5.757 1.00 0.00 C ATOM 730 O GLU A 50 -3.270 6.662 4.951 1.00 0.00 O ATOM 731 CB GLU A 50 -1.573 9.324 5.679 1.00 0.00 C ATOM 732 CG GLU A 50 -0.278 10.129 5.796 1.00 0.00 C ATOM 733 CD GLU A 50 0.740 9.612 4.778 1.00 0.00 C ATOM 734 OE1 GLU A 50 0.427 9.620 3.599 1.00 0.00 O ATOM 735 OE2 GLU A 50 1.817 9.216 5.194 1.00 0.00 O ATOM 0 H GLU A 50 -1.622 8.277 3.301 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.352 7.568 5.914 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.206 9.744 4.897 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.136 9.383 6.611 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.478 11.186 5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 50 0.126 10.043 6.805 1.00 0.00 H new ATOM 742 N PRO A 51 -2.451 6.540 6.992 1.00 0.00 N ATOM 743 CA PRO A 51 -3.538 5.654 7.507 1.00 0.00 C ATOM 744 C PRO A 51 -4.878 6.388 7.619 1.00 0.00 C ATOM 745 O PRO A 51 -5.865 5.737 7.919 1.00 0.00 O ATOM 746 CB PRO A 51 -3.043 5.225 8.891 1.00 0.00 C ATOM 747 CG PRO A 51 -2.072 6.279 9.313 1.00 0.00 C ATOM 748 CD PRO A 51 -1.460 6.854 8.035 1.00 0.00 C ATOM 749 OXT PRO A 51 -4.893 7.588 7.401 1.00 0.00 O ATOM 0 HA PRO A 51 -3.725 4.815 6.837 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -3.870 5.148 9.597 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -2.566 4.246 8.851 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -2.573 7.059 9.886 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -1.299 5.857 9.956 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.296 7.928 8.119 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.493 6.400 7.816 1.00 0.00 H new TER 757 PRO A 51