USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 427 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 15 CYS SG : rot -158:sc= -1.43 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.39! C(o=-14!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 174:sc= -2.78 USER MOD Set 1.4: A 37 CYS SG : rot -37:sc= -4.59! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.742 USER MOD Single : A 17 ASN : amide:sc= -0.36 X(o=-0.36,f=-0.09) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 105:sc= 1.7 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0516 USER MOD Single : A 57 ASN : amide:sc= -0.153 K(o=-0.15,f=-1.2!) USER MOD Single : A 59 LYS NZ :NH3+ 157:sc=-0.00524 (180deg=-0.306) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -19.427 -4.511 -27.108 1.00 0.00 N ATOM 2 CA ALA A 2 -18.569 -3.590 -26.319 1.00 0.00 C ATOM 3 C ALA A 2 -17.246 -4.252 -25.953 1.00 0.00 C ATOM 4 O ALA A 2 -17.167 -5.013 -24.989 1.00 0.00 O ATOM 5 CB ALA A 2 -19.298 -3.140 -25.062 1.00 0.00 C ATOM 0 HA ALA A 2 -18.352 -2.717 -26.935 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.659 -2.465 -24.492 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.216 -2.622 -25.340 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.542 -4.010 -24.452 1.00 0.00 H new ATOM 10 N SER A 3 -16.208 -3.958 -26.730 1.00 0.00 N ATOM 11 CA SER A 3 -14.887 -4.526 -26.485 1.00 0.00 C ATOM 12 C SER A 3 -14.016 -3.572 -25.667 1.00 0.00 C ATOM 13 O SER A 3 -12.801 -3.750 -25.581 1.00 0.00 O ATOM 14 CB SER A 3 -14.196 -4.850 -27.812 1.00 0.00 C ATOM 15 OG SER A 3 -14.625 -6.103 -28.317 1.00 0.00 O ATOM 0 H SER A 3 -16.256 -3.331 -27.533 1.00 0.00 H new ATOM 0 HA SER A 3 -15.019 -5.444 -25.913 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.413 -4.068 -28.539 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.115 -4.862 -27.670 1.00 0.00 H new ATOM 0 HG SER A 3 -14.171 -6.286 -29.166 1.00 0.00 H new ATOM 21 N THR A 4 -14.643 -2.565 -25.066 1.00 0.00 N ATOM 22 CA THR A 4 -13.919 -1.591 -24.255 1.00 0.00 C ATOM 23 C THR A 4 -13.777 -2.077 -22.815 1.00 0.00 C ATOM 24 O THR A 4 -12.897 -1.626 -22.083 1.00 0.00 O ATOM 25 CB THR A 4 -14.635 -0.240 -24.281 1.00 0.00 C ATOM 26 OG1 THR A 4 -15.981 -0.378 -23.861 1.00 0.00 O ATOM 27 CG2 THR A 4 -14.646 0.406 -25.650 1.00 0.00 C ATOM 0 H THR A 4 -15.648 -2.402 -25.125 1.00 0.00 H new ATOM 0 HA THR A 4 -12.922 -1.474 -24.679 1.00 0.00 H new ATOM 0 HB THR A 4 -14.072 0.398 -23.600 1.00 0.00 H new ATOM 0 HG1 THR A 4 -16.422 0.497 -23.883 1.00 0.00 H new ATOM 0 HG21 THR A 4 -15.169 1.361 -25.598 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.621 0.572 -25.982 1.00 0.00 H new ATOM 0 HG23 THR A 4 -15.155 -0.249 -26.357 1.00 0.00 H new ATOM 35 N SER A 5 -14.649 -3.000 -22.414 1.00 0.00 N ATOM 36 CA SER A 5 -14.618 -3.545 -21.061 1.00 0.00 C ATOM 37 C SER A 5 -13.266 -4.184 -20.760 1.00 0.00 C ATOM 38 O SER A 5 -12.951 -5.263 -21.263 1.00 0.00 O ATOM 39 CB SER A 5 -15.734 -4.576 -20.880 1.00 0.00 C ATOM 40 OG SER A 5 -17.009 -3.958 -20.913 1.00 0.00 O ATOM 0 H SER A 5 -15.384 -3.385 -23.007 1.00 0.00 H new ATOM 0 HA SER A 5 -14.773 -2.723 -20.362 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.670 -5.328 -21.667 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.603 -5.096 -19.931 1.00 0.00 H new ATOM 0 HG SER A 5 -17.705 -4.638 -20.797 1.00 0.00 H new ATOM 46 N ARG A 6 -12.472 -3.511 -19.934 1.00 0.00 N ATOM 47 CA ARG A 6 -11.153 -4.010 -19.563 1.00 0.00 C ATOM 48 C ARG A 6 -10.804 -3.599 -18.135 1.00 0.00 C ATOM 49 O ARG A 6 -11.667 -3.147 -17.382 1.00 0.00 O ATOM 50 CB ARG A 6 -10.093 -3.486 -20.536 1.00 0.00 C ATOM 51 CG ARG A 6 -10.443 -3.717 -21.997 1.00 0.00 C ATOM 52 CD ARG A 6 -9.199 -3.738 -22.870 1.00 0.00 C ATOM 53 NE ARG A 6 -9.528 -3.820 -24.291 1.00 0.00 N ATOM 54 CZ ARG A 6 -10.070 -2.821 -24.985 1.00 0.00 C ATOM 55 NH1 ARG A 6 -10.346 -1.665 -24.394 1.00 0.00 N ATOM 56 NH2 ARG A 6 -10.337 -2.979 -26.275 1.00 0.00 N ATOM 0 H ARG A 6 -12.719 -2.618 -19.508 1.00 0.00 H new ATOM 0 HA ARG A 6 -11.172 -5.099 -19.615 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.954 -2.418 -20.369 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.141 -3.969 -20.318 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.977 -4.662 -22.100 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.116 -2.931 -22.340 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.612 -2.839 -22.685 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.576 -4.588 -22.593 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.331 -4.693 -24.780 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.143 -1.538 -23.403 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.761 -0.904 -24.931 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.127 -3.865 -26.734 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.752 -2.214 -26.807 1.00 0.00 H new ATOM 70 N LEU A 7 -9.535 -3.755 -17.767 1.00 0.00 N ATOM 71 CA LEU A 7 -9.075 -3.398 -16.428 1.00 0.00 C ATOM 72 C LEU A 7 -9.495 -1.976 -16.066 1.00 0.00 C ATOM 73 O LEU A 7 -8.852 -1.007 -16.469 1.00 0.00 O ATOM 74 CB LEU A 7 -7.554 -3.529 -16.337 1.00 0.00 C ATOM 75 CG LEU A 7 -7.027 -4.964 -16.328 1.00 0.00 C ATOM 76 CD1 LEU A 7 -5.544 -4.990 -16.669 1.00 0.00 C ATOM 77 CD2 LEU A 7 -7.276 -5.614 -14.976 1.00 0.00 C ATOM 0 H LEU A 7 -8.807 -4.126 -18.377 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.537 -4.085 -15.719 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.108 -3.000 -17.179 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.215 -3.028 -15.430 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.564 -5.533 -17.087 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.186 -6.020 -16.658 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.391 -4.563 -17.660 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.991 -4.406 -15.933 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.895 -6.635 -14.987 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.766 -5.045 -14.199 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.346 -5.629 -14.771 1.00 0.00 H new ATOM 89 N ASP A 8 -10.580 -1.859 -15.307 1.00 0.00 N ATOM 90 CA ASP A 8 -11.086 -0.555 -14.894 1.00 0.00 C ATOM 91 C ASP A 8 -11.619 -0.602 -13.464 1.00 0.00 C ATOM 92 O ASP A 8 -11.377 -1.561 -12.731 1.00 0.00 O ATOM 93 CB ASP A 8 -12.187 -0.090 -15.850 1.00 0.00 C ATOM 94 CG ASP A 8 -12.097 1.392 -16.158 1.00 0.00 C ATOM 95 OD1 ASP A 8 -10.984 1.951 -16.066 1.00 0.00 O ATOM 96 OD2 ASP A 8 -13.140 1.993 -16.492 1.00 0.00 O ATOM 0 H ASP A 8 -11.125 -2.651 -14.966 1.00 0.00 H new ATOM 0 HA ASP A 8 -10.260 0.156 -14.927 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -12.121 -0.656 -16.779 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -13.161 -0.309 -15.412 1.00 0.00 H new ATOM 101 N ALA A 9 -12.347 0.442 -13.076 1.00 0.00 N ATOM 102 CA ALA A 9 -12.918 0.528 -11.738 1.00 0.00 C ATOM 103 C ALA A 9 -11.825 0.644 -10.675 1.00 0.00 C ATOM 104 O ALA A 9 -11.439 1.748 -10.291 1.00 0.00 O ATOM 105 CB ALA A 9 -13.816 -0.672 -11.462 1.00 0.00 C ATOM 0 H ALA A 9 -12.555 1.242 -13.673 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.525 1.432 -11.689 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.234 -0.591 -10.458 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.626 -0.696 -12.191 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.232 -1.589 -11.539 1.00 0.00 H new ATOM 111 N LEU A 10 -11.327 -0.498 -10.204 1.00 0.00 N ATOM 112 CA LEU A 10 -10.281 -0.514 -9.187 1.00 0.00 C ATOM 113 C LEU A 10 -9.533 -1.847 -9.198 1.00 0.00 C ATOM 114 O LEU A 10 -10.032 -2.842 -9.724 1.00 0.00 O ATOM 115 CB LEU A 10 -10.884 -0.270 -7.801 1.00 0.00 C ATOM 116 CG LEU A 10 -11.166 1.197 -7.461 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.725 1.317 -6.050 1.00 0.00 C ATOM 118 CD2 LEU A 10 -9.903 2.037 -7.611 1.00 0.00 C ATOM 0 H LEU A 10 -11.631 -1.422 -10.511 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.574 0.284 -9.416 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -11.816 -0.830 -7.724 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -10.206 -0.676 -7.051 1.00 0.00 H new ATOM 0 HG LEU A 10 -11.911 1.575 -8.161 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.920 2.365 -5.824 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -12.654 0.751 -5.977 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.002 0.920 -5.337 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.125 3.075 -7.365 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.134 1.661 -6.937 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.546 1.976 -8.639 1.00 0.00 H new ATOM 130 N PRO A 11 -8.323 -1.885 -8.613 1.00 0.00 N ATOM 131 CA PRO A 11 -7.512 -3.107 -8.558 1.00 0.00 C ATOM 132 C PRO A 11 -8.103 -4.149 -7.614 1.00 0.00 C ATOM 133 O PRO A 11 -9.258 -4.043 -7.201 1.00 0.00 O ATOM 134 CB PRO A 11 -6.161 -2.614 -8.038 1.00 0.00 C ATOM 135 CG PRO A 11 -6.477 -1.380 -7.267 1.00 0.00 C ATOM 136 CD PRO A 11 -7.652 -0.745 -7.960 1.00 0.00 C ATOM 0 HA PRO A 11 -7.452 -3.603 -9.527 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.683 -3.363 -7.407 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.475 -2.403 -8.858 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.718 -1.619 -6.231 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.623 -0.703 -7.248 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.312 -0.242 -7.253 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.334 0.003 -8.686 1.00 0.00 H new ATOM 144 N ARG A 12 -7.306 -5.159 -7.278 1.00 0.00 N ATOM 145 CA ARG A 12 -7.753 -6.222 -6.386 1.00 0.00 C ATOM 146 C ARG A 12 -7.302 -5.962 -4.952 1.00 0.00 C ATOM 147 O ARG A 12 -6.170 -5.542 -4.712 1.00 0.00 O ATOM 148 CB ARG A 12 -7.219 -7.574 -6.864 1.00 0.00 C ATOM 149 CG ARG A 12 -8.175 -8.730 -6.616 1.00 0.00 C ATOM 150 CD ARG A 12 -8.379 -9.568 -7.869 1.00 0.00 C ATOM 151 NE ARG A 12 -9.694 -9.347 -8.467 1.00 0.00 N ATOM 152 CZ ARG A 12 -10.837 -9.728 -7.903 1.00 0.00 C ATOM 153 NH1 ARG A 12 -10.832 -10.347 -6.729 1.00 0.00 N ATOM 154 NH2 ARG A 12 -11.990 -9.488 -8.514 1.00 0.00 N ATOM 0 H ARG A 12 -6.347 -5.263 -7.610 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.843 -6.240 -6.404 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.005 -7.514 -7.931 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.275 -7.780 -6.360 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.785 -9.360 -5.816 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.136 -8.342 -6.277 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.604 -9.326 -8.597 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.266 -10.624 -7.622 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.738 -8.873 -9.369 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.949 -10.533 -6.254 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.712 -10.637 -6.301 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.000 -9.012 -9.416 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.867 -9.780 -8.082 1.00 0.00 H new ATOM 168 N VAL A 13 -8.195 -6.221 -4.000 1.00 0.00 N ATOM 169 CA VAL A 13 -7.891 -6.021 -2.589 1.00 0.00 C ATOM 170 C VAL A 13 -7.519 -7.339 -1.919 1.00 0.00 C ATOM 171 O VAL A 13 -7.842 -7.572 -0.754 1.00 0.00 O ATOM 172 CB VAL A 13 -9.083 -5.393 -1.842 1.00 0.00 C ATOM 173 CG1 VAL A 13 -9.354 -3.988 -2.357 1.00 0.00 C ATOM 174 CG2 VAL A 13 -10.320 -6.268 -1.980 1.00 0.00 C ATOM 0 H VAL A 13 -9.136 -6.570 -4.182 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.043 -5.338 -2.538 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.831 -5.325 -0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.199 -3.560 -1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.472 -3.367 -2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -9.585 -4.029 -3.421 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.152 -5.809 -1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.578 -6.370 -3.034 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.118 -7.253 -1.559 1.00 0.00 H new ATOM 184 N THR A 14 -6.836 -8.198 -2.670 1.00 0.00 N ATOM 185 CA THR A 14 -6.409 -9.501 -2.168 1.00 0.00 C ATOM 186 C THR A 14 -5.815 -10.341 -3.292 1.00 0.00 C ATOM 187 O THR A 14 -5.640 -9.859 -4.412 1.00 0.00 O ATOM 188 CB THR A 14 -7.586 -10.248 -1.529 1.00 0.00 C ATOM 189 OG1 THR A 14 -8.821 -9.721 -1.981 1.00 0.00 O ATOM 190 CG2 THR A 14 -7.585 -10.185 -0.017 1.00 0.00 C ATOM 0 H THR A 14 -6.565 -8.013 -3.636 1.00 0.00 H new ATOM 0 HA THR A 14 -5.644 -9.334 -1.409 1.00 0.00 H new ATOM 0 HB THR A 14 -7.466 -11.288 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.559 -10.212 -1.563 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.444 -10.733 0.371 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.667 -10.631 0.365 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.644 -9.145 0.304 1.00 0.00 H new ATOM 198 N CYS A 15 -5.512 -11.600 -2.994 1.00 0.00 N ATOM 199 CA CYS A 15 -4.945 -12.504 -3.987 1.00 0.00 C ATOM 200 C CYS A 15 -6.044 -13.129 -4.841 1.00 0.00 C ATOM 201 O CYS A 15 -7.062 -13.582 -4.316 1.00 0.00 O ATOM 202 CB CYS A 15 -4.151 -13.615 -3.301 1.00 0.00 C ATOM 203 SG CYS A 15 -3.082 -14.557 -4.413 1.00 0.00 S ATOM 0 H CYS A 15 -5.650 -12.017 -2.073 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.282 -11.923 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.539 -13.176 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.848 -14.300 -2.819 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.827 -15.719 -3.889 1.00 0.00 H new ATOM 209 N PRO A 16 -5.854 -13.177 -6.170 1.00 0.00 N ATOM 210 CA PRO A 16 -6.839 -13.770 -7.076 1.00 0.00 C ATOM 211 C PRO A 16 -6.942 -15.283 -6.896 1.00 0.00 C ATOM 212 O PRO A 16 -7.924 -15.900 -7.308 1.00 0.00 O ATOM 213 CB PRO A 16 -6.298 -13.429 -8.467 1.00 0.00 C ATOM 214 CG PRO A 16 -4.832 -13.255 -8.270 1.00 0.00 C ATOM 215 CD PRO A 16 -4.669 -12.676 -6.892 1.00 0.00 C ATOM 0 HA PRO A 16 -7.844 -13.389 -6.896 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.510 -14.225 -9.181 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.756 -12.520 -8.858 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.310 -14.208 -8.358 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.412 -12.591 -9.025 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.743 -13.008 -6.423 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.642 -11.587 -6.914 1.00 0.00 H new ATOM 223 N ASN A 17 -5.922 -15.873 -6.276 1.00 0.00 N ATOM 224 CA ASN A 17 -5.899 -17.314 -6.040 1.00 0.00 C ATOM 225 C ASN A 17 -5.884 -17.633 -4.543 1.00 0.00 C ATOM 226 O ASN A 17 -6.030 -18.790 -4.148 1.00 0.00 O ATOM 227 CB ASN A 17 -4.683 -17.944 -6.723 1.00 0.00 C ATOM 228 CG ASN A 17 -5.062 -18.742 -7.956 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.457 -18.593 -9.017 1.00 0.00 O ATOM 230 ND2 ASN A 17 -6.072 -19.595 -7.821 1.00 0.00 N ATOM 0 H ASN A 17 -5.102 -15.376 -5.929 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.808 -17.737 -6.467 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.980 -17.160 -7.003 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.169 -18.595 -6.016 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.374 -20.158 -8.616 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.546 -19.687 -6.922 1.00 0.00 H new ATOM 237 N HIS A 18 -5.726 -16.605 -3.711 1.00 0.00 N ATOM 238 CA HIS A 18 -5.714 -16.795 -2.264 1.00 0.00 C ATOM 239 C HIS A 18 -6.654 -15.802 -1.586 1.00 0.00 C ATOM 240 O HIS A 18 -6.238 -14.712 -1.190 1.00 0.00 O ATOM 241 CB HIS A 18 -4.303 -16.634 -1.694 1.00 0.00 C ATOM 242 CG HIS A 18 -3.322 -17.674 -2.142 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.134 -17.356 -2.766 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.328 -19.021 -2.016 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.448 -18.459 -2.999 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.151 -19.486 -2.556 1.00 0.00 N ATOM 0 H HIS A 18 -5.605 -15.638 -4.013 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.055 -17.811 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.923 -15.652 -1.974 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.361 -16.655 -0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.111 -19.620 -1.574 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.478 -18.513 -3.471 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.867 -20.464 -2.606 1.00 0.00 H new ATOM 255 N PRO A 19 -7.939 -16.164 -1.435 1.00 0.00 N ATOM 256 CA PRO A 19 -8.930 -15.294 -0.797 1.00 0.00 C ATOM 257 C PRO A 19 -8.564 -14.971 0.646 1.00 0.00 C ATOM 258 O PRO A 19 -8.823 -13.870 1.132 1.00 0.00 O ATOM 259 CB PRO A 19 -10.227 -16.111 -0.851 1.00 0.00 C ATOM 260 CG PRO A 19 -9.798 -17.520 -1.083 1.00 0.00 C ATOM 261 CD PRO A 19 -8.521 -17.444 -1.869 1.00 0.00 C ATOM 0 HA PRO A 19 -9.005 -14.330 -1.300 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.788 -16.019 0.079 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.878 -15.762 -1.652 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.643 -18.041 -0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.560 -18.074 -1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.861 -18.283 -1.648 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.707 -17.459 -2.943 1.00 0.00 H new ATOM 269 N ASP A 20 -7.962 -15.940 1.329 1.00 0.00 N ATOM 270 CA ASP A 20 -7.564 -15.763 2.720 1.00 0.00 C ATOM 271 C ASP A 20 -6.224 -15.036 2.826 1.00 0.00 C ATOM 272 O ASP A 20 -5.959 -14.350 3.813 1.00 0.00 O ATOM 273 CB ASP A 20 -7.477 -17.119 3.422 1.00 0.00 C ATOM 274 CG ASP A 20 -8.732 -17.441 4.211 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.155 -16.592 5.024 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.291 -18.540 4.014 1.00 0.00 O ATOM 0 H ASP A 20 -7.739 -16.856 0.941 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.323 -15.152 3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.307 -17.899 2.680 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.618 -17.124 4.093 1.00 0.00 H new ATOM 281 N ALA A 21 -5.383 -15.190 1.808 1.00 0.00 N ATOM 282 CA ALA A 21 -4.073 -14.547 1.797 1.00 0.00 C ATOM 283 C ALA A 21 -4.190 -13.070 1.429 1.00 0.00 C ATOM 284 O ALA A 21 -4.119 -12.696 0.257 1.00 0.00 O ATOM 285 CB ALA A 21 -3.144 -15.269 0.845 1.00 0.00 C ATOM 0 H ALA A 21 -5.584 -15.753 0.982 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.653 -14.605 2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.170 -14.780 0.846 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.030 -16.305 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.562 -15.243 -0.161 1.00 0.00 H new ATOM 291 N ILE A 22 -4.407 -12.260 2.453 1.00 0.00 N ATOM 292 CA ILE A 22 -4.581 -10.822 2.288 1.00 0.00 C ATOM 293 C ILE A 22 -3.281 -10.097 1.933 1.00 0.00 C ATOM 294 O ILE A 22 -2.706 -9.400 2.770 1.00 0.00 O ATOM 295 CB ILE A 22 -5.183 -10.178 3.550 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.366 -11.002 4.063 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.616 -8.756 3.246 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.034 -10.406 5.283 1.00 0.00 C ATOM 0 H ILE A 22 -4.468 -12.578 3.420 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.271 -10.710 1.451 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.422 -10.156 4.330 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.103 -11.099 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.021 -12.008 4.303 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.041 -8.306 4.143 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.753 -8.174 2.922 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.365 -8.765 2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.863 -11.043 5.591 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.311 -10.334 6.095 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.410 -9.411 5.043 1.00 0.00 H new ATOM 310 N LEU A 23 -2.836 -10.265 0.676 1.00 0.00 N ATOM 311 CA LEU A 23 -1.607 -9.621 0.178 1.00 0.00 C ATOM 312 C LEU A 23 -1.203 -8.464 1.079 1.00 0.00 C ATOM 313 O LEU A 23 -1.869 -7.437 1.130 1.00 0.00 O ATOM 314 CB LEU A 23 -1.795 -9.102 -1.251 1.00 0.00 C ATOM 315 CG LEU A 23 -1.354 -10.055 -2.358 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.499 -10.982 -2.730 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.875 -9.278 -3.576 1.00 0.00 C ATOM 0 H LEU A 23 -3.311 -10.844 -0.017 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.820 -10.376 0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.849 -8.865 -1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.241 -8.169 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.521 -10.656 -1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.177 -11.659 -3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.797 -11.561 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.346 -10.392 -3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.565 -9.976 -4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.686 -8.653 -3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.031 -8.648 -3.297 1.00 0.00 H new ATOM 329 N VAL A 24 -0.131 -8.650 1.811 1.00 0.00 N ATOM 330 CA VAL A 24 0.334 -7.634 2.731 1.00 0.00 C ATOM 331 C VAL A 24 1.039 -6.500 2.002 1.00 0.00 C ATOM 332 O VAL A 24 1.360 -6.610 0.823 1.00 0.00 O ATOM 333 CB VAL A 24 1.237 -8.261 3.800 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.404 -7.330 4.991 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.641 -9.597 4.223 1.00 0.00 C ATOM 0 H VAL A 24 0.438 -9.496 1.789 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.534 -7.200 3.227 1.00 0.00 H new ATOM 0 HB VAL A 24 2.231 -8.425 3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.049 -7.801 5.733 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.854 -6.394 4.661 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.429 -7.128 5.434 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.274 -10.053 4.984 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.357 -9.437 4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.579 -10.258 3.358 1.00 0.00 H new ATOM 345 N GLU A 25 1.234 -5.400 2.710 1.00 0.00 N ATOM 346 CA GLU A 25 1.844 -4.227 2.154 1.00 0.00 C ATOM 347 C GLU A 25 3.346 -4.356 2.138 1.00 0.00 C ATOM 348 O GLU A 25 3.973 -4.786 3.106 1.00 0.00 O ATOM 349 CB GLU A 25 1.426 -2.984 2.941 1.00 0.00 C ATOM 350 CG GLU A 25 0.660 -1.968 2.109 1.00 0.00 C ATOM 351 CD GLU A 25 1.559 -1.178 1.179 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.879 -1.688 0.086 1.00 0.00 O ATOM 353 OE2 GLU A 25 1.945 -0.048 1.546 1.00 0.00 O ATOM 0 H GLU A 25 0.969 -5.306 3.690 1.00 0.00 H new ATOM 0 HA GLU A 25 1.500 -4.122 1.125 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.809 -3.289 3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.316 -2.508 3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.100 -2.484 1.522 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.137 -1.280 2.774 1.00 0.00 H new ATOM 360 N ASP A 26 3.903 -3.941 1.033 1.00 0.00 N ATOM 361 CA ASP A 26 5.323 -3.939 0.817 1.00 0.00 C ATOM 362 C ASP A 26 5.994 -5.308 0.920 1.00 0.00 C ATOM 363 O ASP A 26 6.430 -5.720 1.994 1.00 0.00 O ATOM 364 CB ASP A 26 6.006 -2.947 1.752 1.00 0.00 C ATOM 365 CG ASP A 26 5.336 -1.586 1.739 1.00 0.00 C ATOM 366 OD1 ASP A 26 4.830 -1.183 0.670 1.00 0.00 O ATOM 367 OD2 ASP A 26 5.318 -0.922 2.797 1.00 0.00 O ATOM 0 H ASP A 26 3.369 -3.587 0.240 1.00 0.00 H new ATOM 0 HA ASP A 26 5.450 -3.631 -0.221 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.998 -3.344 2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.051 -2.838 1.461 1.00 0.00 H new ATOM 372 N TYR A 27 6.109 -5.990 -0.223 1.00 0.00 N ATOM 373 CA TYR A 27 6.768 -7.291 -0.282 1.00 0.00 C ATOM 374 C TYR A 27 8.233 -7.136 0.088 1.00 0.00 C ATOM 375 O TYR A 27 9.047 -6.728 -0.740 1.00 0.00 O ATOM 376 CB TYR A 27 6.659 -7.884 -1.697 1.00 0.00 C ATOM 377 CG TYR A 27 7.875 -8.672 -2.143 1.00 0.00 C ATOM 378 CD1 TYR A 27 8.352 -9.739 -1.391 1.00 0.00 C ATOM 379 CD2 TYR A 27 8.546 -8.344 -3.315 1.00 0.00 C ATOM 380 CE1 TYR A 27 9.463 -10.457 -1.796 1.00 0.00 C ATOM 381 CE2 TYR A 27 9.657 -9.057 -3.726 1.00 0.00 C ATOM 382 CZ TYR A 27 10.110 -10.112 -2.963 1.00 0.00 C ATOM 383 OH TYR A 27 11.215 -10.825 -3.368 1.00 0.00 O ATOM 0 H TYR A 27 5.753 -5.659 -1.120 1.00 0.00 H new ATOM 0 HA TYR A 27 6.279 -7.964 0.422 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.785 -8.534 -1.739 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.487 -7.073 -2.405 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.847 -10.012 -0.476 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.194 -7.518 -3.915 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.822 -11.284 -1.201 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.167 -8.789 -4.640 1.00 0.00 H new ATOM 0 HH TYR A 27 11.552 -10.455 -4.210 1.00 0.00 H new ATOM 393 N ARG A 28 8.573 -7.451 1.332 1.00 0.00 N ATOM 394 CA ARG A 28 9.953 -7.331 1.780 1.00 0.00 C ATOM 395 C ARG A 28 10.515 -5.967 1.388 1.00 0.00 C ATOM 396 O ARG A 28 11.678 -5.848 1.001 1.00 0.00 O ATOM 397 CB ARG A 28 10.795 -8.449 1.163 1.00 0.00 C ATOM 398 CG ARG A 28 11.178 -9.540 2.150 1.00 0.00 C ATOM 399 CD ARG A 28 11.856 -10.710 1.454 1.00 0.00 C ATOM 400 NE ARG A 28 12.842 -10.268 0.469 1.00 0.00 N ATOM 401 CZ ARG A 28 14.002 -9.695 0.784 1.00 0.00 C ATOM 402 NH1 ARG A 28 14.334 -9.505 2.055 1.00 0.00 N ATOM 403 NH2 ARG A 28 14.835 -9.316 -0.175 1.00 0.00 N ATOM 0 H ARG A 28 7.920 -7.787 2.040 1.00 0.00 H new ATOM 0 HA ARG A 28 9.986 -7.421 2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.241 -8.896 0.338 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.703 -8.018 0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.846 -9.129 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.286 -9.892 2.669 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.344 -11.340 2.198 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.102 -11.324 0.961 1.00 0.00 H new ATOM 0 HE ARG A 28 12.628 -10.407 -0.519 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.699 -9.799 2.797 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.224 -9.066 2.289 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.587 -9.463 -1.153 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.724 -8.877 0.066 1.00 0.00 H new ATOM 417 N ALA A 29 9.656 -4.947 1.472 1.00 0.00 N ATOM 418 CA ALA A 29 10.014 -3.574 1.114 1.00 0.00 C ATOM 419 C ALA A 29 9.673 -3.295 -0.347 1.00 0.00 C ATOM 420 O ALA A 29 10.401 -2.589 -1.043 1.00 0.00 O ATOM 421 CB ALA A 29 11.489 -3.291 1.382 1.00 0.00 C ATOM 0 H ALA A 29 8.693 -5.051 1.790 1.00 0.00 H new ATOM 0 HA ALA A 29 9.429 -2.905 1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.718 -2.262 1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.701 -3.437 2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.103 -3.972 0.792 1.00 0.00 H new ATOM 427 N GLY A 30 8.556 -3.860 -0.803 1.00 0.00 N ATOM 428 CA GLY A 30 8.127 -3.666 -2.177 1.00 0.00 C ATOM 429 C GLY A 30 6.652 -3.316 -2.281 1.00 0.00 C ATOM 430 O GLY A 30 6.183 -2.377 -1.640 1.00 0.00 O ATOM 0 H GLY A 30 7.940 -4.450 -0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.719 -2.871 -2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.323 -4.574 -2.747 1.00 0.00 H new ATOM 434 N ASP A 31 5.922 -4.075 -3.096 1.00 0.00 N ATOM 435 CA ASP A 31 4.489 -3.851 -3.286 1.00 0.00 C ATOM 436 C ASP A 31 3.682 -4.761 -2.361 1.00 0.00 C ATOM 437 O ASP A 31 4.078 -5.001 -1.228 1.00 0.00 O ATOM 438 CB ASP A 31 4.106 -4.060 -4.756 1.00 0.00 C ATOM 439 CG ASP A 31 5.133 -3.483 -5.713 1.00 0.00 C ATOM 440 OD1 ASP A 31 5.505 -2.302 -5.542 1.00 0.00 O ATOM 441 OD2 ASP A 31 5.566 -4.208 -6.632 1.00 0.00 O ATOM 0 H ASP A 31 6.300 -4.853 -3.637 1.00 0.00 H new ATOM 0 HA ASP A 31 4.254 -2.819 -3.025 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.992 -5.127 -4.950 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.138 -3.597 -4.945 1.00 0.00 H new ATOM 446 N MET A 32 2.546 -5.255 -2.830 1.00 0.00 N ATOM 447 CA MET A 32 1.704 -6.113 -2.011 1.00 0.00 C ATOM 448 C MET A 32 2.089 -7.579 -2.150 1.00 0.00 C ATOM 449 O MET A 32 2.089 -8.142 -3.238 1.00 0.00 O ATOM 450 CB MET A 32 0.259 -5.906 -2.398 1.00 0.00 C ATOM 451 CG MET A 32 -0.316 -4.604 -1.862 1.00 0.00 C ATOM 452 SD MET A 32 -1.176 -3.646 -3.121 1.00 0.00 S ATOM 453 CE MET A 32 -0.454 -2.026 -2.867 1.00 0.00 C ATOM 0 H MET A 32 2.188 -5.078 -3.768 1.00 0.00 H new ATOM 0 HA MET A 32 1.848 -5.842 -0.965 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.174 -5.915 -3.485 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.335 -6.740 -2.025 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.005 -4.825 -1.047 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.490 -4.002 -1.443 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.887 -1.320 -3.575 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.659 -1.692 -1.850 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.624 -2.080 -3.021 1.00 0.00 H new ATOM 463 N ILE A 33 2.477 -8.168 -1.040 1.00 0.00 N ATOM 464 CA ILE A 33 2.940 -9.539 -1.015 1.00 0.00 C ATOM 465 C ILE A 33 1.901 -10.496 -0.460 1.00 0.00 C ATOM 466 O ILE A 33 1.442 -10.345 0.668 1.00 0.00 O ATOM 467 CB ILE A 33 4.222 -9.590 -0.159 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.105 -10.795 -0.488 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.877 -9.550 1.320 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.589 -12.110 0.054 1.00 0.00 C ATOM 0 H ILE A 33 2.481 -7.710 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 33 3.136 -9.860 -2.038 1.00 0.00 H new ATOM 0 HB ILE A 33 4.807 -8.704 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.203 -10.875 -1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.104 -10.618 -0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.794 -9.587 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.339 -8.629 1.543 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.250 -10.406 1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.273 -12.912 -0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.519 -12.053 1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.603 -12.314 -0.363 1.00 0.00 H new ATOM 482 N CYS A 34 1.560 -11.505 -1.247 1.00 0.00 N ATOM 483 CA CYS A 34 0.614 -12.506 -0.809 1.00 0.00 C ATOM 484 C CYS A 34 1.367 -13.586 -0.057 1.00 0.00 C ATOM 485 O CYS A 34 1.909 -14.485 -0.680 1.00 0.00 O ATOM 486 CB CYS A 34 -0.095 -13.128 -2.003 1.00 0.00 C ATOM 487 SG CYS A 34 -1.352 -14.339 -1.562 1.00 0.00 S ATOM 0 H CYS A 34 1.926 -11.648 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.132 -12.040 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.559 -12.335 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.646 -13.606 -2.643 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.982 -14.720 -2.633 1.00 0.00 H new ATOM 493 N PRO A 35 1.409 -13.526 1.286 1.00 0.00 N ATOM 494 CA PRO A 35 2.121 -14.508 2.115 1.00 0.00 C ATOM 495 C PRO A 35 1.937 -15.949 1.652 1.00 0.00 C ATOM 496 O PRO A 35 2.680 -16.838 2.067 1.00 0.00 O ATOM 497 CB PRO A 35 1.513 -14.311 3.515 1.00 0.00 C ATOM 498 CG PRO A 35 0.424 -13.299 3.351 1.00 0.00 C ATOM 499 CD PRO A 35 0.764 -12.515 2.118 1.00 0.00 C ATOM 0 HA PRO A 35 3.198 -14.348 2.070 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.119 -15.249 3.905 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.266 -13.963 4.222 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.546 -13.785 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.364 -12.647 4.223 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.123 -12.099 1.641 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.430 -11.680 2.336 1.00 0.00 H new ATOM 507 N GLU A 36 0.947 -16.182 0.808 1.00 0.00 N ATOM 508 CA GLU A 36 0.665 -17.514 0.314 1.00 0.00 C ATOM 509 C GLU A 36 1.508 -17.826 -0.912 1.00 0.00 C ATOM 510 O GLU A 36 2.421 -18.642 -0.854 1.00 0.00 O ATOM 511 CB GLU A 36 -0.821 -17.635 -0.012 1.00 0.00 C ATOM 512 CG GLU A 36 -1.672 -18.073 1.166 1.00 0.00 C ATOM 513 CD GLU A 36 -1.217 -19.388 1.764 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.361 -20.058 1.149 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.722 -19.748 2.846 1.00 0.00 O ATOM 0 H GLU A 36 0.323 -15.459 0.450 1.00 0.00 H new ATOM 0 HA GLU A 36 0.921 -18.238 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.184 -16.673 -0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.948 -18.349 -0.826 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.644 -17.301 1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.709 -18.165 0.844 1.00 0.00 H new ATOM 522 N CYS A 37 1.254 -17.126 -2.005 1.00 0.00 N ATOM 523 CA CYS A 37 2.048 -17.316 -3.213 1.00 0.00 C ATOM 524 C CYS A 37 3.201 -16.343 -3.170 1.00 0.00 C ATOM 525 O CYS A 37 4.206 -16.507 -3.853 1.00 0.00 O ATOM 526 CB CYS A 37 1.224 -17.083 -4.485 1.00 0.00 C ATOM 527 SG CYS A 37 0.177 -15.610 -4.438 1.00 0.00 S ATOM 0 H CYS A 37 0.514 -16.428 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 37 2.402 -18.347 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.903 -17.004 -5.334 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.595 -17.956 -4.660 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.303 -15.457 -3.240 1.00 0.00 H new ATOM 533 N GLY A 38 3.014 -15.322 -2.348 1.00 0.00 N ATOM 534 CA GLY A 38 3.988 -14.288 -2.170 1.00 0.00 C ATOM 535 C GLY A 38 4.147 -13.451 -3.409 1.00 0.00 C ATOM 536 O GLY A 38 5.242 -12.996 -3.741 1.00 0.00 O ATOM 0 H GLY A 38 2.171 -15.198 -1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.693 -13.651 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.947 -14.734 -1.907 1.00 0.00 H new ATOM 540 N LEU A 39 3.029 -13.240 -4.086 1.00 0.00 N ATOM 541 CA LEU A 39 2.995 -12.444 -5.292 1.00 0.00 C ATOM 542 C LEU A 39 3.092 -10.967 -4.937 1.00 0.00 C ATOM 543 O LEU A 39 2.654 -10.562 -3.861 1.00 0.00 O ATOM 544 CB LEU A 39 1.697 -12.726 -6.046 1.00 0.00 C ATOM 545 CG LEU A 39 0.518 -11.837 -5.647 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.266 -10.809 -6.723 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.729 -12.658 -5.385 1.00 0.00 C ATOM 0 H LEU A 39 2.122 -13.618 -3.811 1.00 0.00 H new ATOM 0 HA LEU A 39 3.841 -12.705 -5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.880 -12.605 -7.114 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.419 -13.768 -5.886 1.00 0.00 H new ATOM 0 HG LEU A 39 0.772 -11.325 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.575 -10.178 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.155 -10.192 -6.852 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.035 -11.313 -7.661 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.548 -11.996 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.999 -13.207 -6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.537 -13.362 -4.575 1.00 0.00 H new ATOM 559 N VAL A 40 3.693 -10.181 -5.821 1.00 0.00 N ATOM 560 CA VAL A 40 3.877 -8.764 -5.581 1.00 0.00 C ATOM 561 C VAL A 40 3.030 -7.914 -6.518 1.00 0.00 C ATOM 562 O VAL A 40 3.242 -7.910 -7.730 1.00 0.00 O ATOM 563 CB VAL A 40 5.358 -8.381 -5.746 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.588 -6.929 -5.364 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.236 -9.302 -4.916 1.00 0.00 C ATOM 0 H VAL A 40 4.062 -10.508 -6.714 1.00 0.00 H new ATOM 0 HA VAL A 40 3.555 -8.567 -4.558 1.00 0.00 H new ATOM 0 HB VAL A 40 5.628 -8.498 -6.795 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.642 -6.682 -5.489 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.986 -6.284 -6.005 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.301 -6.777 -4.324 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.281 -9.020 -5.042 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.961 -9.216 -3.865 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.096 -10.332 -5.245 1.00 0.00 H new ATOM 575 N VAL A 41 2.087 -7.175 -5.943 1.00 0.00 N ATOM 576 CA VAL A 41 1.229 -6.294 -6.723 1.00 0.00 C ATOM 577 C VAL A 41 1.323 -4.867 -6.199 1.00 0.00 C ATOM 578 O VAL A 41 1.270 -4.639 -4.991 1.00 0.00 O ATOM 579 CB VAL A 41 -0.260 -6.706 -6.674 1.00 0.00 C ATOM 580 CG1 VAL A 41 -1.144 -5.631 -7.292 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.491 -8.029 -7.372 1.00 0.00 C ATOM 0 H VAL A 41 1.899 -7.169 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 41 1.582 -6.368 -7.752 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.529 -6.821 -5.624 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.187 -5.946 -7.245 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.021 -4.698 -6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.858 -5.478 -8.333 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.548 -8.289 -7.319 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.190 -7.947 -8.416 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.098 -8.805 -6.884 1.00 0.00 H new ATOM 591 N GLY A 42 1.437 -3.909 -7.105 1.00 0.00 N ATOM 592 CA GLY A 42 1.507 -2.523 -6.698 1.00 0.00 C ATOM 593 C GLY A 42 2.617 -1.762 -7.388 1.00 0.00 C ATOM 594 O GLY A 42 3.524 -2.360 -7.967 1.00 0.00 O ATOM 0 H GLY A 42 1.482 -4.066 -8.112 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.554 -2.038 -6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.655 -2.473 -5.619 1.00 0.00 H new ATOM 598 N ASP A 43 2.546 -0.440 -7.321 1.00 0.00 N ATOM 599 CA ASP A 43 3.552 0.411 -7.937 1.00 0.00 C ATOM 600 C ASP A 43 3.406 1.850 -7.453 1.00 0.00 C ATOM 601 O ASP A 43 4.356 2.443 -6.940 1.00 0.00 O ATOM 602 CB ASP A 43 3.433 0.357 -9.462 1.00 0.00 C ATOM 603 CG ASP A 43 4.494 1.188 -10.156 1.00 0.00 C ATOM 604 OD1 ASP A 43 5.617 1.285 -9.617 1.00 0.00 O ATOM 605 OD2 ASP A 43 4.203 1.741 -11.237 1.00 0.00 O ATOM 0 H ASP A 43 1.800 0.067 -6.845 1.00 0.00 H new ATOM 0 HA ASP A 43 4.536 0.043 -7.646 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.513 -0.678 -9.793 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.446 0.712 -9.759 1.00 0.00 H new ATOM 610 N ARG A 44 2.210 2.405 -7.617 1.00 0.00 N ATOM 611 CA ARG A 44 1.935 3.774 -7.195 1.00 0.00 C ATOM 612 C ARG A 44 0.555 3.879 -6.553 1.00 0.00 C ATOM 613 O ARG A 44 -0.384 3.197 -6.964 1.00 0.00 O ATOM 614 CB ARG A 44 2.030 4.728 -8.387 1.00 0.00 C ATOM 615 CG ARG A 44 1.301 4.231 -9.625 1.00 0.00 C ATOM 616 CD ARG A 44 1.435 5.210 -10.780 1.00 0.00 C ATOM 617 NE ARG A 44 0.463 4.945 -11.840 1.00 0.00 N ATOM 618 CZ ARG A 44 0.128 5.830 -12.776 1.00 0.00 C ATOM 619 NH1 ARG A 44 0.680 7.038 -12.787 1.00 0.00 N ATOM 620 NH2 ARG A 44 -0.761 5.506 -13.705 1.00 0.00 N ATOM 0 H ARG A 44 1.414 1.927 -8.040 1.00 0.00 H new ATOM 0 HA ARG A 44 2.683 4.055 -6.454 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.621 5.697 -8.100 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.080 4.885 -8.633 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.702 3.261 -9.920 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.246 4.083 -9.393 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.300 6.227 -10.411 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.443 5.151 -11.190 1.00 0.00 H new ATOM 0 HE ARG A 44 0.016 4.029 -11.863 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.365 7.292 -12.075 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.419 7.712 -13.507 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.187 4.579 -13.702 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.019 6.183 -14.423 1.00 0.00 H new ATOM 634 N VAL A 45 0.439 4.735 -5.542 1.00 0.00 N ATOM 635 CA VAL A 45 -0.826 4.925 -4.844 1.00 0.00 C ATOM 636 C VAL A 45 -1.533 6.192 -5.314 1.00 0.00 C ATOM 637 O VAL A 45 -0.941 7.272 -5.341 1.00 0.00 O ATOM 638 CB VAL A 45 -0.621 5.002 -3.318 1.00 0.00 C ATOM 639 CG1 VAL A 45 -1.961 5.002 -2.598 1.00 0.00 C ATOM 640 CG2 VAL A 45 0.252 3.852 -2.839 1.00 0.00 C ATOM 0 H VAL A 45 1.206 5.307 -5.189 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.446 4.060 -5.078 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.111 5.936 -3.084 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.796 5.057 -1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.547 5.863 -2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.502 4.086 -2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 45 0.386 3.922 -1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.228 2.904 -3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.224 3.904 -3.330 1.00 0.00 H new ATOM 650 N ILE A 46 -2.803 6.052 -5.683 1.00 0.00 N ATOM 651 CA ILE A 46 -3.594 7.184 -6.151 1.00 0.00 C ATOM 652 C ILE A 46 -5.065 7.014 -5.782 1.00 0.00 C ATOM 653 O ILE A 46 -5.629 5.930 -5.926 1.00 0.00 O ATOM 654 CB ILE A 46 -3.470 7.364 -7.678 1.00 0.00 C ATOM 655 CG1 ILE A 46 -4.222 8.617 -8.132 1.00 0.00 C ATOM 656 CG2 ILE A 46 -3.992 6.133 -8.405 1.00 0.00 C ATOM 657 CD1 ILE A 46 -3.629 9.903 -7.600 1.00 0.00 C ATOM 0 H ILE A 46 -3.306 5.165 -5.667 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.201 8.073 -5.658 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.416 7.487 -7.926 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.228 8.653 -9.221 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.261 8.544 -7.809 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.897 6.278 -9.481 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.413 5.260 -8.104 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -5.041 5.978 -8.151 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -4.212 10.750 -7.962 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.648 9.889 -6.510 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.599 9.998 -7.944 1.00 0.00 H new ATOM 669 N ASP A 47 -5.680 8.092 -5.307 1.00 0.00 N ATOM 670 CA ASP A 47 -7.086 8.060 -4.917 1.00 0.00 C ATOM 671 C ASP A 47 -7.926 8.949 -5.831 1.00 0.00 C ATOM 672 O ASP A 47 -8.603 8.460 -6.735 1.00 0.00 O ATOM 673 CB ASP A 47 -7.243 8.506 -3.461 1.00 0.00 C ATOM 674 CG ASP A 47 -7.465 7.338 -2.520 1.00 0.00 C ATOM 675 OD1 ASP A 47 -6.483 6.628 -2.213 1.00 0.00 O ATOM 676 OD2 ASP A 47 -8.619 7.133 -2.090 1.00 0.00 O ATOM 0 H ASP A 47 -5.228 8.998 -5.183 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.442 7.034 -5.015 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.352 9.053 -3.153 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.083 9.196 -3.384 1.00 0.00 H new ATOM 681 N VAL A 48 -7.875 10.255 -5.590 1.00 0.00 N ATOM 682 CA VAL A 48 -8.633 11.209 -6.392 1.00 0.00 C ATOM 683 C VAL A 48 -8.376 12.641 -5.929 1.00 0.00 C ATOM 684 O VAL A 48 -8.166 13.539 -6.744 1.00 0.00 O ATOM 685 CB VAL A 48 -10.146 10.920 -6.329 1.00 0.00 C ATOM 686 CG1 VAL A 48 -10.659 11.045 -4.902 1.00 0.00 C ATOM 687 CG2 VAL A 48 -10.909 11.851 -7.261 1.00 0.00 C ATOM 0 H VAL A 48 -7.318 10.677 -4.847 1.00 0.00 H new ATOM 0 HA VAL A 48 -8.295 11.098 -7.422 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.312 9.895 -6.660 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -11.729 10.837 -4.880 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -10.138 10.331 -4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -10.479 12.056 -4.538 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -11.975 11.631 -7.202 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -10.735 12.885 -6.965 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -10.564 11.704 -8.285 1.00 0.00 H new ATOM 697 N GLY A 49 -8.396 12.847 -4.616 1.00 0.00 N ATOM 698 CA GLY A 49 -8.165 14.171 -4.068 1.00 0.00 C ATOM 699 C GLY A 49 -7.161 14.162 -2.933 1.00 0.00 C ATOM 700 O GLY A 49 -7.500 13.827 -1.799 1.00 0.00 O ATOM 0 H GLY A 49 -8.568 12.120 -3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.809 14.831 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.109 14.583 -3.711 1.00 0.00 H new ATOM 704 N SER A 50 -5.922 14.531 -3.239 1.00 0.00 N ATOM 705 CA SER A 50 -4.864 14.564 -2.237 1.00 0.00 C ATOM 706 C SER A 50 -3.653 15.338 -2.749 1.00 0.00 C ATOM 707 O SER A 50 -3.038 14.957 -3.746 1.00 0.00 O ATOM 708 CB SER A 50 -4.449 13.142 -1.855 1.00 0.00 C ATOM 709 OG SER A 50 -4.703 12.235 -2.914 1.00 0.00 O ATOM 0 H SER A 50 -5.626 14.812 -4.174 1.00 0.00 H new ATOM 0 HA SER A 50 -5.251 15.072 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.389 13.124 -1.603 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.993 12.828 -0.964 1.00 0.00 H new ATOM 0 HG SER A 50 -4.428 11.334 -2.646 1.00 0.00 H new ATOM 715 N GLU A 51 -3.317 16.427 -2.065 1.00 0.00 N ATOM 716 CA GLU A 51 -2.179 17.252 -2.456 1.00 0.00 C ATOM 717 C GLU A 51 -1.880 18.311 -1.398 1.00 0.00 C ATOM 718 O GLU A 51 -2.777 18.775 -0.695 1.00 0.00 O ATOM 719 CB GLU A 51 -2.451 17.922 -3.805 1.00 0.00 C ATOM 720 CG GLU A 51 -1.272 17.856 -4.763 1.00 0.00 C ATOM 721 CD GLU A 51 -1.300 18.966 -5.796 1.00 0.00 C ATOM 722 OE1 GLU A 51 -2.273 19.027 -6.576 1.00 0.00 O ATOM 723 OE2 GLU A 51 -0.347 19.774 -5.825 1.00 0.00 O ATOM 0 H GLU A 51 -3.815 16.758 -1.239 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.307 16.604 -2.547 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.314 17.447 -4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.714 18.966 -3.637 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.343 17.916 -4.196 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.274 16.891 -5.271 1.00 0.00 H new ATOM 730 N TRP A 52 -0.609 18.687 -1.293 1.00 0.00 N ATOM 731 CA TRP A 52 -0.181 19.691 -0.326 1.00 0.00 C ATOM 732 C TRP A 52 -0.476 19.236 1.108 1.00 0.00 C ATOM 733 O TRP A 52 0.295 18.469 1.685 1.00 0.00 O ATOM 734 CB TRP A 52 -0.854 21.036 -0.628 1.00 0.00 C ATOM 735 CG TRP A 52 -0.446 22.131 0.308 1.00 0.00 C ATOM 736 CD1 TRP A 52 0.820 22.593 0.527 1.00 0.00 C ATOM 737 CD2 TRP A 52 -1.307 22.905 1.153 1.00 0.00 C ATOM 738 NE1 TRP A 52 0.800 23.605 1.455 1.00 0.00 N ATOM 739 CE2 TRP A 52 -0.494 23.815 1.855 1.00 0.00 C ATOM 740 CE3 TRP A 52 -2.685 22.916 1.383 1.00 0.00 C ATOM 741 CZ2 TRP A 52 -1.015 24.726 2.770 1.00 0.00 C ATOM 742 CZ3 TRP A 52 -3.202 23.821 2.292 1.00 0.00 C ATOM 743 CH2 TRP A 52 -2.367 24.716 2.975 1.00 0.00 C ATOM 0 H TRP A 52 0.144 18.310 -1.868 1.00 0.00 H new ATOM 0 HA TRP A 52 0.898 19.818 -0.414 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.613 21.333 -1.649 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.936 20.911 -0.579 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.708 22.217 0.041 1.00 0.00 H new ATOM 0 HE1 TRP A 52 1.615 24.117 1.792 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.335 22.230 0.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.374 25.416 3.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.266 23.838 2.479 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.800 25.412 3.678 1.00 0.00 H new ATOM 754 N ARG A 53 -1.588 19.701 1.679 1.00 0.00 N ATOM 755 CA ARG A 53 -1.965 19.327 3.041 1.00 0.00 C ATOM 756 C ARG A 53 -0.816 19.561 4.020 1.00 0.00 C ATOM 757 O ARG A 53 0.106 18.752 4.115 1.00 0.00 O ATOM 758 CB ARG A 53 -2.398 17.861 3.088 1.00 0.00 C ATOM 759 CG ARG A 53 -3.068 17.466 4.394 1.00 0.00 C ATOM 760 CD ARG A 53 -2.896 15.984 4.682 1.00 0.00 C ATOM 761 NE ARG A 53 -3.747 15.158 3.827 1.00 0.00 N ATOM 762 CZ ARG A 53 -5.048 14.966 4.040 1.00 0.00 C ATOM 763 NH1 ARG A 53 -5.649 15.537 5.076 1.00 0.00 N ATOM 764 NH2 ARG A 53 -5.748 14.202 3.213 1.00 0.00 N ATOM 0 H ARG A 53 -2.241 20.336 1.220 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.801 19.959 3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.085 17.667 2.264 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.525 17.228 2.931 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -2.644 18.048 5.212 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.130 17.708 4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.853 15.704 4.534 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.133 15.788 5.728 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.320 14.702 3.021 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -5.115 16.127 5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.645 15.386 5.234 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.290 13.762 2.415 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.744 14.054 3.375 1.00 0.00 H new ATOM 778 N THR A 54 -0.883 20.670 4.751 1.00 0.00 N ATOM 779 CA THR A 54 0.151 21.005 5.725 1.00 0.00 C ATOM 780 C THR A 54 -0.388 20.899 7.148 1.00 0.00 C ATOM 781 O THR A 54 -1.600 20.874 7.363 1.00 0.00 O ATOM 782 CB THR A 54 0.682 22.417 5.472 1.00 0.00 C ATOM 783 OG1 THR A 54 1.046 22.580 4.112 1.00 0.00 O ATOM 784 CG2 THR A 54 1.891 22.761 6.315 1.00 0.00 C ATOM 0 H THR A 54 -1.640 21.350 4.688 1.00 0.00 H new ATOM 0 HA THR A 54 0.967 20.292 5.611 1.00 0.00 H new ATOM 0 HB THR A 54 -0.134 23.086 5.745 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.368 23.119 3.654 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.217 23.776 6.087 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.630 22.693 7.371 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.698 22.062 6.095 1.00 0.00 H new ATOM 792 N PHE A 55 0.521 20.839 8.117 1.00 0.00 N ATOM 793 CA PHE A 55 0.135 20.737 9.520 1.00 0.00 C ATOM 794 C PHE A 55 0.335 22.068 10.239 1.00 0.00 C ATOM 795 O PHE A 55 0.614 22.102 11.437 1.00 0.00 O ATOM 796 CB PHE A 55 0.947 19.643 10.216 1.00 0.00 C ATOM 797 CG PHE A 55 2.426 19.907 10.230 1.00 0.00 C ATOM 798 CD1 PHE A 55 3.224 19.502 9.172 1.00 0.00 C ATOM 799 CD2 PHE A 55 3.016 20.560 11.299 1.00 0.00 C ATOM 800 CE1 PHE A 55 4.585 19.744 9.182 1.00 0.00 C ATOM 801 CE2 PHE A 55 4.377 20.804 11.314 1.00 0.00 C ATOM 802 CZ PHE A 55 5.162 20.396 10.254 1.00 0.00 C ATOM 0 H PHE A 55 1.528 20.859 7.956 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.923 20.478 9.561 1.00 0.00 H new ATOM 0 HB2 PHE A 55 0.595 19.539 11.242 1.00 0.00 H new ATOM 0 HB3 PHE A 55 0.761 18.692 9.717 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.778 18.992 8.331 1.00 0.00 H new ATOM 0 HD2 PHE A 55 2.406 20.882 12.130 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.197 19.423 8.352 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.826 21.313 12.154 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.225 20.586 10.263 1.00 0.00 H new ATOM 812 N SER A 56 0.187 23.163 9.499 1.00 0.00 N ATOM 813 CA SER A 56 0.349 24.496 10.066 1.00 0.00 C ATOM 814 C SER A 56 1.750 24.677 10.643 1.00 0.00 C ATOM 815 O SER A 56 2.611 23.810 10.493 1.00 0.00 O ATOM 816 CB SER A 56 -0.698 24.742 11.154 1.00 0.00 C ATOM 817 OG SER A 56 -1.869 23.979 10.917 1.00 0.00 O ATOM 0 H SER A 56 -0.045 23.152 8.506 1.00 0.00 H new ATOM 0 HA SER A 56 0.209 25.222 9.265 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.283 24.483 12.128 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.951 25.802 11.187 1.00 0.00 H new ATOM 0 HG SER A 56 -2.522 24.153 11.627 1.00 0.00 H new ATOM 823 N ASN A 57 1.970 25.808 11.305 1.00 0.00 N ATOM 824 CA ASN A 57 3.266 26.103 11.906 1.00 0.00 C ATOM 825 C ASN A 57 3.200 27.374 12.745 1.00 0.00 C ATOM 826 O ASN A 57 2.209 28.104 12.708 1.00 0.00 O ATOM 827 CB ASN A 57 4.334 26.250 10.820 1.00 0.00 C ATOM 828 CG ASN A 57 5.693 25.754 11.275 1.00 0.00 C ATOM 829 OD1 ASN A 57 5.794 24.785 12.027 1.00 0.00 O ATOM 830 ND2 ASN A 57 6.748 26.419 10.818 1.00 0.00 N ATOM 0 H ASN A 57 1.268 26.535 11.439 1.00 0.00 H new ATOM 0 HA ASN A 57 3.533 25.272 12.559 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.026 25.695 9.934 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.411 27.298 10.530 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.688 26.132 11.089 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.618 27.217 10.196 1.00 0.00 H new ATOM 837 N ASP A 58 4.262 27.634 13.502 1.00 0.00 N ATOM 838 CA ASP A 58 4.323 28.818 14.351 1.00 0.00 C ATOM 839 C ASP A 58 4.312 30.092 13.510 1.00 0.00 C ATOM 840 O ASP A 58 3.471 30.969 13.705 1.00 0.00 O ATOM 841 CB ASP A 58 5.579 28.780 15.224 1.00 0.00 C ATOM 842 CG ASP A 58 5.312 29.246 16.642 1.00 0.00 C ATOM 843 OD1 ASP A 58 4.819 28.432 17.451 1.00 0.00 O ATOM 844 OD2 ASP A 58 5.595 30.424 16.943 1.00 0.00 O ATOM 0 H ASP A 58 5.091 27.041 13.544 1.00 0.00 H new ATOM 0 HA ASP A 58 3.442 28.821 14.993 1.00 0.00 H new ATOM 0 HB2 ASP A 58 5.972 27.764 15.246 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.348 29.409 14.776 1.00 0.00 H new ATOM 849 N LYS A 59 5.252 30.185 12.575 1.00 0.00 N ATOM 850 CA LYS A 59 5.350 31.350 11.704 1.00 0.00 C ATOM 851 C LYS A 59 4.595 31.119 10.399 1.00 0.00 C ATOM 852 O LYS A 59 4.721 30.014 9.830 1.00 0.00 O ATOM 853 CB LYS A 59 6.816 31.670 11.409 1.00 0.00 C ATOM 854 CG LYS A 59 7.431 32.659 12.387 1.00 0.00 C ATOM 855 CD LYS A 59 8.816 32.216 12.833 1.00 0.00 C ATOM 856 CE LYS A 59 8.742 31.082 13.843 1.00 0.00 C ATOM 857 NZ LYS A 59 9.183 29.786 13.256 1.00 0.00 N ATOM 0 H LYS A 59 5.956 29.468 12.401 1.00 0.00 H new ATOM 0 HA LYS A 59 4.897 32.197 12.219 1.00 0.00 H new ATOM 0 HB2 LYS A 59 7.392 30.745 11.429 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.895 32.073 10.399 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.495 33.642 11.920 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.783 32.762 13.258 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.393 31.895 11.966 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.345 33.062 13.272 1.00 0.00 H new ATOM 0 HE2 LYS A 59 9.366 31.322 14.704 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.719 30.986 14.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.491 29.147 14.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 8.392 29.352 12.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 9.974 29.952 12.602 1.00 0.00 H new TER 871 LYS A 59