USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 100:sc= -0.137 USER MOD Set 1.2: A 45 CYS SG : rot -72:sc= -0.259 USER MOD Set 1.3: A 47 ASN : amide:sc=-0.00209 K(o=-10,f=-7.7) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -10.7! C(o=-10!,f=-7.2!) USER MOD Set 1.5: A 61 CYS SG : rot 125:sc= 1.03 USER MOD Set 2.1: A 28 CYS SG : rot 156:sc= -1.31 USER MOD Set 2.2: A 31 CYS SG : rot -38:sc= 0.109 USER MOD Set 2.3: A 50 CYS SG : rot -128:sc= -0.0145 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -7.39! C(o=-8.6!,f=-11!) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0574 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.21) USER MOD Single : A 10 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-0.76) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= -0.722 K(o=-0.72,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0.0125 (180deg=-0.109) USER MOD Single : A 34 LYS NZ :NH3+ 156:sc= -0.705 (180deg=-1.49) USER MOD Single : A 48 ASN : amide:sc= -0.619 X(o=-0.62,f=-0.84) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.560 69.568 -34.649 1.00 0.00 N ATOM 2 CA GLY A 1 -16.886 69.320 -33.257 1.00 0.00 C ATOM 3 C GLY A 1 -18.078 68.398 -33.096 1.00 0.00 C ATOM 4 O GLY A 1 -18.918 68.295 -33.990 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.673 69.082 -34.890 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.326 69.210 -35.254 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.447 70.590 -34.802 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.022 68.882 -32.757 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.094 70.268 -32.761 1.00 0.00 H new ATOM 8 N SER A 2 -18.153 67.724 -31.953 1.00 0.00 N ATOM 9 CA SER A 2 -19.248 66.801 -31.679 1.00 0.00 C ATOM 10 C SER A 2 -19.216 66.334 -30.227 1.00 0.00 C ATOM 11 O SER A 2 -18.276 66.629 -29.490 1.00 0.00 O ATOM 12 CB SER A 2 -19.173 65.595 -32.617 1.00 0.00 C ATOM 13 OG SER A 2 -17.890 64.993 -32.572 1.00 0.00 O ATOM 0 H SER A 2 -17.468 67.800 -31.201 1.00 0.00 H new ATOM 0 HA SER A 2 -20.186 67.328 -31.851 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.931 64.864 -32.336 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.395 65.909 -33.637 1.00 0.00 H new ATOM 0 HG SER A 2 -17.868 64.224 -33.179 1.00 0.00 H new ATOM 19 N SER A 3 -20.249 65.602 -29.825 1.00 0.00 N ATOM 20 CA SER A 3 -20.342 65.096 -28.460 1.00 0.00 C ATOM 21 C SER A 3 -21.472 64.079 -28.333 1.00 0.00 C ATOM 22 O SER A 3 -22.346 63.994 -29.195 1.00 0.00 O ATOM 23 CB SER A 3 -20.567 66.249 -27.480 1.00 0.00 C ATOM 24 OG SER A 3 -21.874 66.781 -27.609 1.00 0.00 O ATOM 0 H SER A 3 -21.034 65.346 -30.424 1.00 0.00 H new ATOM 0 HA SER A 3 -19.402 64.601 -28.218 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.413 65.898 -26.460 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.832 67.033 -27.662 1.00 0.00 H new ATOM 0 HG SER A 3 -21.993 67.515 -26.971 1.00 0.00 H new ATOM 30 N GLY A 4 -21.448 63.307 -27.251 1.00 0.00 N ATOM 31 CA GLY A 4 -22.474 62.306 -27.030 1.00 0.00 C ATOM 32 C GLY A 4 -21.951 61.094 -26.285 1.00 0.00 C ATOM 33 O GLY A 4 -20.801 60.693 -26.468 1.00 0.00 O ATOM 0 H GLY A 4 -20.735 63.357 -26.523 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.294 62.749 -26.466 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.882 61.990 -27.990 1.00 0.00 H new ATOM 37 N SER A 5 -22.795 60.509 -25.442 1.00 0.00 N ATOM 38 CA SER A 5 -22.410 59.339 -24.662 1.00 0.00 C ATOM 39 C SER A 5 -23.640 58.613 -24.126 1.00 0.00 C ATOM 40 O SER A 5 -24.709 59.206 -23.979 1.00 0.00 O ATOM 41 CB SER A 5 -21.500 59.749 -23.502 1.00 0.00 C ATOM 42 OG SER A 5 -20.859 58.621 -22.933 1.00 0.00 O ATOM 0 H SER A 5 -23.751 60.826 -25.281 1.00 0.00 H new ATOM 0 HA SER A 5 -21.866 58.660 -25.318 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.751 60.457 -23.856 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.086 60.261 -22.739 1.00 0.00 H new ATOM 0 HG SER A 5 -20.282 58.910 -22.195 1.00 0.00 H new ATOM 48 N SER A 6 -23.481 57.326 -23.835 1.00 0.00 N ATOM 49 CA SER A 6 -24.579 56.518 -23.319 1.00 0.00 C ATOM 50 C SER A 6 -24.075 55.160 -22.838 1.00 0.00 C ATOM 51 O SER A 6 -23.203 54.553 -23.460 1.00 0.00 O ATOM 52 CB SER A 6 -25.649 56.325 -24.395 1.00 0.00 C ATOM 53 OG SER A 6 -25.276 55.306 -25.308 1.00 0.00 O ATOM 0 H SER A 6 -22.602 56.821 -23.948 1.00 0.00 H new ATOM 0 HA SER A 6 -25.017 57.045 -22.472 1.00 0.00 H new ATOM 0 HB2 SER A 6 -26.599 56.068 -23.926 1.00 0.00 H new ATOM 0 HB3 SER A 6 -25.802 57.261 -24.932 1.00 0.00 H new ATOM 0 HG SER A 6 -25.977 55.201 -25.985 1.00 0.00 H new ATOM 59 N GLY A 7 -24.630 54.689 -21.726 1.00 0.00 N ATOM 60 CA GLY A 7 -24.225 53.408 -21.179 1.00 0.00 C ATOM 61 C GLY A 7 -25.161 52.919 -20.092 1.00 0.00 C ATOM 62 O GLY A 7 -25.800 53.719 -19.407 1.00 0.00 O ATOM 0 H GLY A 7 -25.354 55.172 -21.194 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -24.187 52.670 -21.980 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.216 53.492 -20.775 1.00 0.00 H new ATOM 66 N ILE A 8 -25.245 51.602 -19.933 1.00 0.00 N ATOM 67 CA ILE A 8 -26.111 51.009 -18.922 1.00 0.00 C ATOM 68 C ILE A 8 -25.556 49.674 -18.438 1.00 0.00 C ATOM 69 O ILE A 8 -24.970 48.915 -19.211 1.00 0.00 O ATOM 70 CB ILE A 8 -27.538 50.794 -19.459 1.00 0.00 C ATOM 71 CG1 ILE A 8 -27.552 49.671 -20.499 1.00 0.00 C ATOM 72 CG2 ILE A 8 -28.079 52.084 -20.057 1.00 0.00 C ATOM 73 CD1 ILE A 8 -26.613 49.912 -21.660 1.00 0.00 C ATOM 0 H ILE A 8 -24.724 50.926 -20.491 1.00 0.00 H new ATOM 0 HA ILE A 8 -26.147 51.709 -18.087 1.00 0.00 H new ATOM 0 HB ILE A 8 -28.182 50.503 -18.629 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -27.283 48.733 -20.013 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -28.566 49.553 -20.881 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -29.088 51.916 -20.432 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -28.101 52.859 -19.291 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -27.436 52.403 -20.877 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -26.675 49.077 -22.357 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -26.895 50.833 -22.171 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -25.592 50.000 -21.290 1.00 0.00 H new ATOM 85 N HIS A 9 -25.745 49.391 -17.153 1.00 0.00 N ATOM 86 CA HIS A 9 -25.265 48.146 -16.565 1.00 0.00 C ATOM 87 C HIS A 9 -26.254 47.616 -15.531 1.00 0.00 C ATOM 88 O HIS A 9 -26.929 48.389 -14.850 1.00 0.00 O ATOM 89 CB HIS A 9 -23.897 48.357 -15.916 1.00 0.00 C ATOM 90 CG HIS A 9 -22.866 48.903 -16.857 1.00 0.00 C ATOM 91 ND1 HIS A 9 -22.456 50.219 -16.842 1.00 0.00 N ATOM 92 CD2 HIS A 9 -22.161 48.302 -17.843 1.00 0.00 C ATOM 93 CE1 HIS A 9 -21.544 50.405 -17.779 1.00 0.00 C ATOM 94 NE2 HIS A 9 -21.347 49.256 -18.401 1.00 0.00 N ATOM 0 H HIS A 9 -26.227 50.007 -16.499 1.00 0.00 H new ATOM 0 HA HIS A 9 -25.171 47.410 -17.363 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -24.005 49.039 -15.073 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -23.544 47.407 -15.514 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -22.227 47.265 -18.136 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -21.045 51.337 -17.999 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -20.696 49.103 -19.171 1.00 0.00 H new ATOM 102 N HIS A 10 -26.336 46.294 -15.420 1.00 0.00 N ATOM 103 CA HIS A 10 -27.243 45.661 -14.469 1.00 0.00 C ATOM 104 C HIS A 10 -26.956 44.167 -14.356 1.00 0.00 C ATOM 105 O HIS A 10 -27.040 43.432 -15.341 1.00 0.00 O ATOM 106 CB HIS A 10 -28.695 45.883 -14.892 1.00 0.00 C ATOM 107 CG HIS A 10 -29.204 44.851 -15.851 1.00 0.00 C ATOM 108 ND1 HIS A 10 -29.147 45.002 -17.220 1.00 0.00 N ATOM 109 CD2 HIS A 10 -29.780 43.646 -15.631 1.00 0.00 C ATOM 110 CE1 HIS A 10 -29.668 43.936 -17.801 1.00 0.00 C ATOM 111 NE2 HIS A 10 -30.059 43.098 -16.859 1.00 0.00 N ATOM 0 H HIS A 10 -25.785 45.640 -15.977 1.00 0.00 H new ATOM 0 HA HIS A 10 -27.083 46.118 -13.493 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -29.327 45.885 -14.004 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -28.785 46.868 -15.350 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -29.982 43.199 -14.669 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -29.759 43.777 -18.865 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -30.497 42.191 -17.017 1.00 0.00 H new ATOM 119 N LEU A 11 -26.617 43.724 -13.151 1.00 0.00 N ATOM 120 CA LEU A 11 -26.317 42.317 -12.909 1.00 0.00 C ATOM 121 C LEU A 11 -27.482 41.623 -12.212 1.00 0.00 C ATOM 122 O LEU A 11 -27.941 42.044 -11.149 1.00 0.00 O ATOM 123 CB LEU A 11 -25.049 42.184 -12.063 1.00 0.00 C ATOM 124 CG LEU A 11 -25.219 42.403 -10.560 1.00 0.00 C ATOM 125 CD1 LEU A 11 -25.593 41.101 -9.869 1.00 0.00 C ATOM 126 CD2 LEU A 11 -23.947 42.982 -9.957 1.00 0.00 C ATOM 0 H LEU A 11 -26.543 44.319 -12.326 1.00 0.00 H new ATOM 0 HA LEU A 11 -26.156 41.835 -13.873 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -24.634 41.188 -12.220 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -24.313 42.898 -12.433 1.00 0.00 H new ATOM 0 HG LEU A 11 -26.028 43.117 -10.407 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -25.710 41.277 -8.800 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -26.531 40.728 -10.280 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -24.807 40.364 -10.032 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -24.087 43.131 -8.886 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -23.119 42.292 -10.122 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -23.722 43.938 -10.430 1.00 0.00 H new ATOM 138 N PRO A 12 -27.973 40.534 -12.821 1.00 0.00 N ATOM 139 CA PRO A 12 -29.090 39.757 -12.275 1.00 0.00 C ATOM 140 C PRO A 12 -28.704 38.996 -11.011 1.00 0.00 C ATOM 141 O PRO A 12 -27.529 38.733 -10.750 1.00 0.00 O ATOM 142 CB PRO A 12 -29.428 38.780 -13.404 1.00 0.00 C ATOM 143 CG PRO A 12 -28.162 38.641 -14.177 1.00 0.00 C ATOM 144 CD PRO A 12 -27.475 39.976 -14.090 1.00 0.00 C ATOM 0 HA PRO A 12 -29.924 40.394 -11.980 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -29.759 37.819 -13.010 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -30.234 39.162 -14.030 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -27.536 37.852 -13.761 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -28.365 38.374 -15.214 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -26.390 39.870 -14.084 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -27.728 40.614 -14.937 1.00 0.00 H new ATOM 152 N PRO A 13 -29.713 38.633 -10.206 1.00 0.00 N ATOM 153 CA PRO A 13 -29.503 37.897 -8.956 1.00 0.00 C ATOM 154 C PRO A 13 -29.051 36.461 -9.198 1.00 0.00 C ATOM 155 O PRO A 13 -29.873 35.557 -9.347 1.00 0.00 O ATOM 156 CB PRO A 13 -30.884 37.918 -8.296 1.00 0.00 C ATOM 157 CG PRO A 13 -31.842 38.073 -9.426 1.00 0.00 C ATOM 158 CD PRO A 13 -31.137 38.914 -10.454 1.00 0.00 C ATOM 0 HA PRO A 13 -28.717 38.344 -8.347 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -31.072 36.999 -7.741 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -30.971 38.741 -7.587 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -32.119 37.103 -9.839 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -32.763 38.553 -9.094 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -31.430 38.640 -11.467 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -31.365 39.973 -10.332 1.00 0.00 H new ATOM 166 N VAL A 14 -27.738 36.258 -9.237 1.00 0.00 N ATOM 167 CA VAL A 14 -27.176 34.931 -9.459 1.00 0.00 C ATOM 168 C VAL A 14 -26.385 34.458 -8.244 1.00 0.00 C ATOM 169 O VAL A 14 -25.217 34.808 -8.075 1.00 0.00 O ATOM 170 CB VAL A 14 -26.257 34.911 -10.695 1.00 0.00 C ATOM 171 CG1 VAL A 14 -25.644 33.531 -10.883 1.00 0.00 C ATOM 172 CG2 VAL A 14 -27.026 35.335 -11.937 1.00 0.00 C ATOM 0 H VAL A 14 -27.044 36.996 -9.118 1.00 0.00 H new ATOM 0 HA VAL A 14 -28.015 34.256 -9.628 1.00 0.00 H new ATOM 0 HB VAL A 14 -25.447 35.623 -10.536 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -24.998 33.536 -11.761 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -25.057 33.271 -10.002 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -26.437 32.796 -11.021 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -26.361 35.315 -12.801 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -27.857 34.649 -12.102 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -27.412 36.345 -11.799 1.00 0.00 H new ATOM 182 N LYS A 15 -27.030 33.659 -7.401 1.00 0.00 N ATOM 183 CA LYS A 15 -26.388 33.135 -6.201 1.00 0.00 C ATOM 184 C LYS A 15 -26.511 31.616 -6.137 1.00 0.00 C ATOM 185 O LYS A 15 -27.586 31.082 -5.866 1.00 0.00 O ATOM 186 CB LYS A 15 -27.010 33.760 -4.950 1.00 0.00 C ATOM 187 CG LYS A 15 -26.210 33.510 -3.683 1.00 0.00 C ATOM 188 CD LYS A 15 -25.078 34.512 -3.531 1.00 0.00 C ATOM 189 CE LYS A 15 -24.488 34.479 -2.130 1.00 0.00 C ATOM 190 NZ LYS A 15 -23.587 35.637 -1.879 1.00 0.00 N ATOM 0 H LYS A 15 -27.997 33.360 -7.527 1.00 0.00 H new ATOM 0 HA LYS A 15 -25.330 33.395 -6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -27.108 34.835 -5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -28.017 33.364 -4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -26.870 33.571 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -25.802 32.499 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -24.298 34.294 -4.261 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -25.447 35.515 -3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -25.294 34.481 -1.397 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -23.933 33.551 -1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -23.206 35.577 -0.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -22.803 35.622 -2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -24.122 36.523 -1.986 1.00 0.00 H new ATOM 204 N ALA A 16 -25.403 30.926 -6.388 1.00 0.00 N ATOM 205 CA ALA A 16 -25.387 29.469 -6.356 1.00 0.00 C ATOM 206 C ALA A 16 -24.843 28.955 -5.027 1.00 0.00 C ATOM 207 O ALA A 16 -23.808 29.408 -4.536 1.00 0.00 O ATOM 208 CB ALA A 16 -24.562 28.924 -7.512 1.00 0.00 C ATOM 0 H ALA A 16 -24.505 31.353 -6.616 1.00 0.00 H new ATOM 0 HA ALA A 16 -26.413 29.117 -6.459 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -24.559 27.835 -7.475 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -24.996 29.254 -8.456 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -23.539 29.292 -7.434 1.00 0.00 H new ATOM 214 N PRO A 17 -25.554 27.988 -4.429 1.00 0.00 N ATOM 215 CA PRO A 17 -25.161 27.392 -3.149 1.00 0.00 C ATOM 216 C PRO A 17 -23.908 26.531 -3.271 1.00 0.00 C ATOM 217 O PRO A 17 -23.304 26.444 -4.341 1.00 0.00 O ATOM 218 CB PRO A 17 -26.368 26.529 -2.774 1.00 0.00 C ATOM 219 CG PRO A 17 -27.021 26.206 -4.073 1.00 0.00 C ATOM 220 CD PRO A 17 -26.797 27.401 -4.958 1.00 0.00 C ATOM 0 HA PRO A 17 -24.914 28.150 -2.405 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -26.060 25.624 -2.250 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -27.048 27.065 -2.112 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -26.589 25.308 -4.514 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -28.086 26.015 -3.938 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -26.692 27.113 -6.004 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -27.629 28.104 -4.903 1.00 0.00 H new ATOM 402 N HIS A 27 -5.175 6.139 -6.184 1.00 0.00 N ATOM 403 CA HIS A 27 -4.835 5.202 -7.249 1.00 0.00 C ATOM 404 C HIS A 27 -3.323 5.026 -7.355 1.00 0.00 C ATOM 405 O HIS A 27 -2.555 5.824 -6.817 1.00 0.00 O ATOM 406 CB HIS A 27 -5.399 5.689 -8.584 1.00 0.00 C ATOM 407 CG HIS A 27 -5.072 7.119 -8.887 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.561 8.176 -8.149 1.00 0.00 N ATOM 409 CD2 HIS A 27 -4.297 7.664 -9.853 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.104 9.309 -8.650 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.333 9.027 -9.685 1.00 0.00 N ATOM 0 HA HIS A 27 -5.279 4.237 -7.006 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.011 5.059 -9.384 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.482 5.566 -8.578 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -6.179 8.095 -7.342 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.751 7.127 -10.615 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.323 10.298 -8.277 1.00 0.00 H new ATOM 419 N CYS A 28 -2.903 3.976 -8.052 1.00 0.00 N ATOM 420 CA CYS A 28 -1.483 3.694 -8.229 1.00 0.00 C ATOM 421 C CYS A 28 -0.705 4.975 -8.516 1.00 0.00 C ATOM 422 O CYS A 28 -1.222 5.901 -9.141 1.00 0.00 O ATOM 423 CB CYS A 28 -1.279 2.694 -9.369 1.00 0.00 C ATOM 424 SG CYS A 28 0.468 2.305 -9.712 1.00 0.00 S ATOM 0 H CYS A 28 -3.525 3.306 -8.504 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.106 3.261 -7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.805 1.771 -9.127 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.736 3.093 -10.275 1.00 0.00 H new ATOM 0 HG CYS A 28 0.550 1.138 -10.278 1.00 0.00 H new ATOM 429 N PHE A 29 0.540 5.020 -8.055 1.00 0.00 N ATOM 430 CA PHE A 29 1.390 6.187 -8.261 1.00 0.00 C ATOM 431 C PHE A 29 2.256 6.016 -9.506 1.00 0.00 C ATOM 432 O PHE A 29 2.652 6.995 -10.140 1.00 0.00 O ATOM 433 CB PHE A 29 2.277 6.421 -7.037 1.00 0.00 C ATOM 434 CG PHE A 29 3.134 7.651 -7.144 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.649 8.886 -6.744 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.424 7.571 -7.643 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.435 10.018 -6.842 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.215 8.700 -7.742 1.00 0.00 C ATOM 439 CZ PHE A 29 4.720 9.925 -7.341 1.00 0.00 C ATOM 0 H PHE A 29 0.983 4.262 -7.536 1.00 0.00 H new ATOM 0 HA PHE A 29 0.745 7.054 -8.405 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.647 6.503 -6.152 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.919 5.552 -6.892 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.646 8.964 -6.351 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.816 6.615 -7.958 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.045 10.975 -6.529 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.219 8.624 -8.133 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.336 10.809 -7.417 1.00 0.00 H new ATOM 449 N LEU A 30 2.548 4.766 -9.849 1.00 0.00 N ATOM 450 CA LEU A 30 3.368 4.465 -11.017 1.00 0.00 C ATOM 451 C LEU A 30 2.637 4.830 -12.305 1.00 0.00 C ATOM 452 O LEU A 30 2.992 5.797 -12.980 1.00 0.00 O ATOM 453 CB LEU A 30 3.743 2.982 -11.033 1.00 0.00 C ATOM 454 CG LEU A 30 4.715 2.547 -12.130 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.049 3.259 -11.975 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.907 1.037 -12.105 1.00 0.00 C ATOM 0 H LEU A 30 2.229 3.945 -9.335 1.00 0.00 H new ATOM 0 HA LEU A 30 4.277 5.063 -10.955 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.179 2.728 -10.067 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.828 2.398 -11.133 1.00 0.00 H new ATOM 0 HG LEU A 30 4.290 2.823 -13.095 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.728 2.936 -12.765 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.897 4.336 -12.045 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.481 3.016 -11.004 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.602 0.745 -12.893 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.309 0.737 -11.137 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.948 0.546 -12.267 1.00 0.00 H new ATOM 468 N CYS A 31 1.613 4.052 -12.638 1.00 0.00 N ATOM 469 CA CYS A 31 0.829 4.294 -13.844 1.00 0.00 C ATOM 470 C CYS A 31 -0.377 5.179 -13.540 1.00 0.00 C ATOM 471 O CYS A 31 -0.636 6.155 -14.243 1.00 0.00 O ATOM 472 CB CYS A 31 0.363 2.968 -14.449 1.00 0.00 C ATOM 473 SG CYS A 31 -0.725 1.995 -13.359 1.00 0.00 S ATOM 0 H CYS A 31 1.306 3.248 -12.090 1.00 0.00 H new ATOM 0 HA CYS A 31 1.465 4.810 -14.563 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.163 3.171 -15.382 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.238 2.368 -14.701 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.316 2.102 -12.130 1.00 0.00 H new ATOM 478 N GLY A 32 -1.110 4.830 -12.488 1.00 0.00 N ATOM 479 CA GLY A 32 -2.279 5.602 -12.109 1.00 0.00 C ATOM 480 C GLY A 32 -3.545 4.769 -12.097 1.00 0.00 C ATOM 481 O GLY A 32 -4.652 5.306 -12.147 1.00 0.00 O ATOM 0 H GLY A 32 -0.915 4.026 -11.891 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.121 6.032 -11.120 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.402 6.434 -12.803 1.00 0.00 H new ATOM 485 N LYS A 33 -3.384 3.451 -12.031 1.00 0.00 N ATOM 486 CA LYS A 33 -4.522 2.541 -12.012 1.00 0.00 C ATOM 487 C LYS A 33 -5.401 2.793 -10.791 1.00 0.00 C ATOM 488 O LYS A 33 -4.907 2.905 -9.669 1.00 0.00 O ATOM 489 CB LYS A 33 -4.040 1.088 -12.014 1.00 0.00 C ATOM 490 CG LYS A 33 -5.133 0.084 -11.696 1.00 0.00 C ATOM 491 CD LYS A 33 -5.765 -0.473 -12.961 1.00 0.00 C ATOM 492 CE LYS A 33 -6.848 -1.492 -12.641 1.00 0.00 C ATOM 493 NZ LYS A 33 -7.983 -0.880 -11.896 1.00 0.00 N ATOM 0 H LYS A 33 -2.475 2.990 -11.990 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.115 2.723 -12.909 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.618 0.855 -12.992 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.236 0.980 -11.286 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.717 -0.733 -11.106 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.899 0.561 -11.085 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.192 0.342 -13.545 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.997 -0.939 -13.578 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.217 -1.933 -13.567 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.421 -2.303 -12.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.770 -1.558 -11.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.674 -0.634 -10.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.298 -0.020 -12.389 1.00 0.00 H new ATOM 507 N LYS A 34 -6.708 2.882 -11.017 1.00 0.00 N ATOM 508 CA LYS A 34 -7.657 3.118 -9.935 1.00 0.00 C ATOM 509 C LYS A 34 -7.733 1.913 -9.004 1.00 0.00 C ATOM 510 O LYS A 34 -8.321 0.886 -9.346 1.00 0.00 O ATOM 511 CB LYS A 34 -9.044 3.424 -10.505 1.00 0.00 C ATOM 512 CG LYS A 34 -9.296 4.905 -10.732 1.00 0.00 C ATOM 513 CD LYS A 34 -9.674 5.611 -9.441 1.00 0.00 C ATOM 514 CE LYS A 34 -11.179 5.602 -9.221 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.676 4.250 -8.843 1.00 0.00 N ATOM 0 H LYS A 34 -7.134 2.794 -11.940 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.309 3.976 -9.360 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.164 2.895 -11.450 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.801 3.036 -9.824 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.402 5.367 -11.152 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.094 5.031 -11.464 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.179 5.124 -8.601 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.315 6.640 -9.469 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.436 6.315 -8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.681 5.932 -10.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.571 4.342 -8.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.833 3.685 -9.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.972 3.777 -8.241 1.00 0.00 H new ATOM 604 N PHE A 41 -2.563 -1.464 -2.580 1.00 0.00 N ATOM 605 CA PHE A 41 -1.613 -2.099 -1.674 1.00 0.00 C ATOM 606 C PHE A 41 -0.602 -1.085 -1.147 1.00 0.00 C ATOM 607 O PHE A 41 -0.606 0.077 -1.551 1.00 0.00 O ATOM 608 CB PHE A 41 -0.884 -3.242 -2.384 1.00 0.00 C ATOM 609 CG PHE A 41 -1.797 -4.348 -2.832 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.404 -4.301 -4.077 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.047 -5.434 -2.009 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.244 -5.317 -4.491 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.886 -6.453 -2.419 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.485 -6.395 -3.662 1.00 0.00 C ATOM 0 HA PHE A 41 -2.170 -2.503 -0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.357 -2.843 -3.251 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.130 -3.653 -1.713 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.219 -3.461 -4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.581 -5.485 -1.036 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.712 -5.268 -5.463 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.073 -7.294 -1.768 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.140 -7.191 -3.985 1.00 0.00 H new ATOM 624 N GLU A 42 0.263 -1.536 -0.243 1.00 0.00 N ATOM 625 CA GLU A 42 1.279 -0.667 0.340 1.00 0.00 C ATOM 626 C GLU A 42 2.678 -1.230 0.101 1.00 0.00 C ATOM 627 O GLU A 42 2.886 -2.443 0.142 1.00 0.00 O ATOM 628 CB GLU A 42 1.036 -0.496 1.840 1.00 0.00 C ATOM 629 CG GLU A 42 1.348 -1.741 2.654 1.00 0.00 C ATOM 630 CD GLU A 42 0.199 -2.731 2.669 1.00 0.00 C ATOM 631 OE1 GLU A 42 0.060 -3.492 1.689 1.00 0.00 O ATOM 632 OE2 GLU A 42 -0.560 -2.744 3.660 1.00 0.00 O ATOM 0 H GLU A 42 0.280 -2.496 0.101 1.00 0.00 H new ATOM 0 HA GLU A 42 1.210 0.307 -0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.646 0.330 2.206 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.006 -0.218 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.235 -2.225 2.245 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.586 -1.451 3.677 1.00 0.00 H new ATOM 639 N CYS A 43 3.632 -0.340 -0.149 1.00 0.00 N ATOM 640 CA CYS A 43 5.011 -0.746 -0.395 1.00 0.00 C ATOM 641 C CYS A 43 5.931 -0.247 0.715 1.00 0.00 C ATOM 642 O CYS A 43 5.587 0.675 1.453 1.00 0.00 O ATOM 643 CB CYS A 43 5.488 -0.212 -1.747 1.00 0.00 C ATOM 644 SG CYS A 43 7.171 -0.738 -2.203 1.00 0.00 S ATOM 0 H CYS A 43 3.476 0.667 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 43 5.046 -1.835 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.794 -0.541 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.452 0.877 -1.728 1.00 0.00 H new ATOM 0 HG CYS A 43 7.104 -1.732 -3.038 1.00 0.00 H new ATOM 649 N ARG A 44 7.103 -0.864 0.826 1.00 0.00 N ATOM 650 CA ARG A 44 8.073 -0.484 1.846 1.00 0.00 C ATOM 651 C ARG A 44 8.236 1.032 1.903 1.00 0.00 C ATOM 652 O ARG A 44 8.439 1.606 2.974 1.00 0.00 O ATOM 653 CB ARG A 44 9.425 -1.143 1.565 1.00 0.00 C ATOM 654 CG ARG A 44 9.411 -2.654 1.724 1.00 0.00 C ATOM 655 CD ARG A 44 9.765 -3.069 3.143 1.00 0.00 C ATOM 656 NE ARG A 44 8.677 -2.801 4.080 1.00 0.00 N ATOM 657 CZ ARG A 44 7.574 -3.537 4.155 1.00 0.00 C ATOM 658 NH1 ARG A 44 7.414 -4.581 3.353 1.00 0.00 N ATOM 659 NH2 ARG A 44 6.628 -3.230 5.033 1.00 0.00 N ATOM 0 H ARG A 44 7.404 -1.629 0.222 1.00 0.00 H new ATOM 0 HA ARG A 44 7.702 -0.829 2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.736 -0.896 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.172 -0.722 2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.424 -3.039 1.467 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.119 -3.101 1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.005 -4.132 3.160 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.660 -2.535 3.464 1.00 0.00 H new ATOM 0 HE ARG A 44 8.769 -2.005 4.711 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.139 -4.820 2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.566 -5.145 3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.747 -2.428 5.652 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.781 -3.796 5.089 1.00 0.00 H new ATOM 673 N CYS A 45 8.146 1.676 0.744 1.00 0.00 N ATOM 674 CA CYS A 45 8.284 3.125 0.661 1.00 0.00 C ATOM 675 C CYS A 45 7.011 3.820 1.133 1.00 0.00 C ATOM 676 O CYS A 45 7.062 4.898 1.724 1.00 0.00 O ATOM 677 CB CYS A 45 8.606 3.545 -0.775 1.00 0.00 C ATOM 678 SG CYS A 45 7.291 3.160 -1.975 1.00 0.00 S ATOM 0 H CYS A 45 7.978 1.217 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 45 9.104 3.426 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.798 4.618 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.526 3.051 -1.089 1.00 0.00 H new ATOM 0 HG CYS A 45 7.260 1.878 -2.189 1.00 0.00 H new ATOM 683 N GLY A 46 5.867 3.195 0.867 1.00 0.00 N ATOM 684 CA GLY A 46 4.597 3.768 1.272 1.00 0.00 C ATOM 685 C GLY A 46 3.692 4.064 0.092 1.00 0.00 C ATOM 686 O GLY A 46 2.480 3.868 0.166 1.00 0.00 O ATOM 0 H GLY A 46 5.798 2.302 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.091 3.081 1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.778 4.688 1.827 1.00 0.00 H new ATOM 690 N ASN A 47 4.283 4.538 -1.000 1.00 0.00 N ATOM 691 CA ASN A 47 3.521 4.864 -2.201 1.00 0.00 C ATOM 692 C ASN A 47 2.547 3.743 -2.547 1.00 0.00 C ATOM 693 O ASN A 47 2.861 2.563 -2.393 1.00 0.00 O ATOM 694 CB ASN A 47 4.467 5.115 -3.377 1.00 0.00 C ATOM 695 CG ASN A 47 5.255 6.401 -3.221 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.717 7.424 -2.800 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.538 6.353 -3.562 1.00 0.00 N ATOM 0 H ASN A 47 5.286 4.705 -1.078 1.00 0.00 H new ATOM 0 HA ASN A 47 2.949 5.770 -2.004 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.158 4.277 -3.469 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.891 5.155 -4.301 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.119 7.187 -3.479 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.942 5.482 -3.907 1.00 0.00 H new ATOM 704 N ASN A 48 1.362 4.120 -3.017 1.00 0.00 N ATOM 705 CA ASN A 48 0.341 3.146 -3.386 1.00 0.00 C ATOM 706 C ASN A 48 0.465 2.758 -4.856 1.00 0.00 C ATOM 707 O ASN A 48 0.511 3.619 -5.735 1.00 0.00 O ATOM 708 CB ASN A 48 -1.055 3.711 -3.113 1.00 0.00 C ATOM 709 CG ASN A 48 -2.121 3.061 -3.973 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.166 1.839 -4.107 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.984 3.880 -4.563 1.00 0.00 N ATOM 0 H ASN A 48 1.085 5.093 -3.151 1.00 0.00 H new ATOM 0 HA ASN A 48 0.490 2.253 -2.779 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.303 3.567 -2.061 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.051 4.786 -3.295 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.723 3.502 -5.156 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.908 4.888 -4.423 1.00 0.00 H new ATOM 718 N PHE A 49 0.518 1.456 -5.116 1.00 0.00 N ATOM 719 CA PHE A 49 0.637 0.953 -6.480 1.00 0.00 C ATOM 720 C PHE A 49 -0.428 -0.101 -6.766 1.00 0.00 C ATOM 721 O PHE A 49 -1.081 -0.605 -5.851 1.00 0.00 O ATOM 722 CB PHE A 49 2.030 0.361 -6.708 1.00 0.00 C ATOM 723 CG PHE A 49 3.140 1.359 -6.541 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.344 2.352 -7.486 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.979 1.304 -5.440 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.364 3.272 -7.335 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.001 2.222 -5.284 1.00 0.00 C ATOM 728 CZ PHE A 49 5.194 3.206 -6.233 1.00 0.00 C ATOM 0 H PHE A 49 0.480 0.730 -4.401 1.00 0.00 H new ATOM 0 HA PHE A 49 0.488 1.789 -7.163 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.185 -0.463 -6.011 1.00 0.00 H new ATOM 0 HB3 PHE A 49 2.078 -0.059 -7.713 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.699 2.407 -8.350 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.833 0.536 -4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.512 4.042 -8.078 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.648 2.169 -4.421 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.993 3.923 -6.114 1.00 0.00 H new ATOM 738 N CYS A 50 -0.600 -0.430 -8.042 1.00 0.00 N ATOM 739 CA CYS A 50 -1.586 -1.422 -8.451 1.00 0.00 C ATOM 740 C CYS A 50 -1.075 -2.836 -8.191 1.00 0.00 C ATOM 741 O CYS A 50 0.124 -3.051 -8.013 1.00 0.00 O ATOM 742 CB CYS A 50 -1.925 -1.255 -9.933 1.00 0.00 C ATOM 743 SG CYS A 50 -0.472 -1.245 -11.031 1.00 0.00 S ATOM 0 H CYS A 50 -0.068 -0.023 -8.811 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.488 -1.266 -7.859 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.590 -2.063 -10.236 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.474 -0.323 -10.066 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.510 -0.191 -11.792 1.00 0.00 H new ATOM 748 N ALA A 51 -1.993 -3.797 -8.172 1.00 0.00 N ATOM 749 CA ALA A 51 -1.635 -5.191 -7.937 1.00 0.00 C ATOM 750 C ALA A 51 -0.477 -5.619 -8.833 1.00 0.00 C ATOM 751 O ALA A 51 0.276 -6.533 -8.496 1.00 0.00 O ATOM 752 CB ALA A 51 -2.841 -6.091 -8.164 1.00 0.00 C ATOM 0 H ALA A 51 -2.990 -3.636 -8.316 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.313 -5.288 -6.900 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.559 -7.129 -7.985 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.640 -5.808 -7.479 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.189 -5.981 -9.191 1.00 0.00 H new ATOM 758 N SER A 52 -0.341 -4.953 -9.975 1.00 0.00 N ATOM 759 CA SER A 52 0.723 -5.268 -10.921 1.00 0.00 C ATOM 760 C SER A 52 2.028 -4.588 -10.518 1.00 0.00 C ATOM 761 O SER A 52 3.114 -5.129 -10.728 1.00 0.00 O ATOM 762 CB SER A 52 0.324 -4.834 -12.333 1.00 0.00 C ATOM 763 OG SER A 52 1.122 -5.479 -13.310 1.00 0.00 O ATOM 0 H SER A 52 -0.954 -4.192 -10.268 1.00 0.00 H new ATOM 0 HA SER A 52 0.877 -6.347 -10.910 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.727 -5.068 -12.505 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.430 -3.753 -12.428 1.00 0.00 H new ATOM 0 HG SER A 52 0.846 -5.186 -14.203 1.00 0.00 H new ATOM 769 N HIS A 53 1.913 -3.398 -9.937 1.00 0.00 N ATOM 770 CA HIS A 53 3.083 -2.643 -9.503 1.00 0.00 C ATOM 771 C HIS A 53 3.149 -2.571 -7.981 1.00 0.00 C ATOM 772 O HIS A 53 3.838 -1.719 -7.419 1.00 0.00 O ATOM 773 CB HIS A 53 3.052 -1.232 -10.091 1.00 0.00 C ATOM 774 CG HIS A 53 2.912 -1.207 -11.582 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.287 -0.184 -12.263 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.323 -2.087 -12.525 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.317 -0.436 -13.559 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.941 -1.586 -13.745 1.00 0.00 N ATOM 0 H HIS A 53 1.022 -2.936 -9.756 1.00 0.00 H new ATOM 0 HA HIS A 53 3.973 -3.160 -9.864 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.223 -0.681 -9.647 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.968 -0.711 -9.812 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.853 -3.012 -12.350 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.902 0.191 -14.335 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.111 -2.029 -14.648 1.00 0.00 H new ATOM 786 N ARG A 54 2.427 -3.469 -7.319 1.00 0.00 N ATOM 787 CA ARG A 54 2.402 -3.506 -5.862 1.00 0.00 C ATOM 788 C ARG A 54 3.766 -3.902 -5.304 1.00 0.00 C ATOM 789 O ARG A 54 4.129 -3.518 -4.192 1.00 0.00 O ATOM 790 CB ARG A 54 1.335 -4.488 -5.373 1.00 0.00 C ATOM 791 CG ARG A 54 1.744 -5.946 -5.503 1.00 0.00 C ATOM 792 CD ARG A 54 0.577 -6.879 -5.221 1.00 0.00 C ATOM 793 NE ARG A 54 1.025 -8.198 -4.783 1.00 0.00 N ATOM 794 CZ ARG A 54 0.197 -9.177 -4.434 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.114 -8.986 -4.473 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.681 -10.350 -4.046 1.00 0.00 N ATOM 0 H ARG A 54 1.851 -4.181 -7.769 1.00 0.00 H new ATOM 0 HA ARG A 54 2.158 -2.506 -5.503 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.108 -4.275 -4.328 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.417 -4.325 -5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.124 -6.130 -6.508 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.558 -6.160 -4.810 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.061 -6.440 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.030 -6.982 -6.120 1.00 0.00 H new ATOM 0 HE ARG A 54 2.028 -8.378 -4.743 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.490 -8.086 -4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.747 -9.739 -4.205 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.689 -10.501 -4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.045 -11.101 -3.778 1.00 0.00 H new ATOM 810 N TYR A 55 4.517 -4.671 -6.084 1.00 0.00 N ATOM 811 CA TYR A 55 5.840 -5.121 -5.668 1.00 0.00 C ATOM 812 C TYR A 55 6.883 -4.031 -5.895 1.00 0.00 C ATOM 813 O TYR A 55 6.959 -3.444 -6.973 1.00 0.00 O ATOM 814 CB TYR A 55 6.235 -6.387 -6.431 1.00 0.00 C ATOM 815 CG TYR A 55 5.114 -7.394 -6.553 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.918 -8.366 -5.580 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.252 -7.375 -7.643 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.896 -9.289 -5.688 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.226 -8.294 -7.758 1.00 0.00 C ATOM 820 CZ TYR A 55 3.053 -9.249 -6.778 1.00 0.00 C ATOM 821 OH TYR A 55 2.033 -10.166 -6.890 1.00 0.00 O ATOM 0 H TYR A 55 4.232 -4.996 -7.008 1.00 0.00 H new ATOM 0 HA TYR A 55 5.801 -5.345 -4.602 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.573 -6.109 -7.429 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.080 -6.856 -5.927 1.00 0.00 H new ATOM 0 HD1 TYR A 55 5.576 -8.401 -4.724 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.386 -6.630 -8.413 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.758 -10.038 -4.922 1.00 0.00 H new ATOM 0 HE2 TYR A 55 2.564 -8.264 -8.610 1.00 0.00 H new ATOM 0 HH TYR A 55 1.532 -9.999 -7.715 1.00 0.00 H new ATOM 831 N ALA A 56 7.686 -3.767 -4.869 1.00 0.00 N ATOM 832 CA ALA A 56 8.727 -2.750 -4.955 1.00 0.00 C ATOM 833 C ALA A 56 9.448 -2.816 -6.297 1.00 0.00 C ATOM 834 O ALA A 56 9.433 -1.857 -7.068 1.00 0.00 O ATOM 835 CB ALA A 56 9.718 -2.911 -3.812 1.00 0.00 C ATOM 0 H ALA A 56 7.635 -4.244 -3.969 1.00 0.00 H new ATOM 0 HA ALA A 56 8.253 -1.772 -4.874 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.490 -2.145 -3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.196 -2.806 -2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.179 -3.897 -3.866 1.00 0.00 H new ATOM 841 N GLU A 57 10.080 -3.954 -6.569 1.00 0.00 N ATOM 842 CA GLU A 57 10.809 -4.142 -7.818 1.00 0.00 C ATOM 843 C GLU A 57 9.961 -3.715 -9.013 1.00 0.00 C ATOM 844 O GLU A 57 10.465 -3.118 -9.963 1.00 0.00 O ATOM 845 CB GLU A 57 11.229 -5.605 -7.973 1.00 0.00 C ATOM 846 CG GLU A 57 10.062 -6.579 -7.951 1.00 0.00 C ATOM 847 CD GLU A 57 10.511 -8.027 -7.931 1.00 0.00 C ATOM 848 OE1 GLU A 57 10.854 -8.527 -6.839 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.519 -8.660 -9.007 1.00 0.00 O ATOM 0 H GLU A 57 10.102 -4.758 -5.942 1.00 0.00 H new ATOM 0 HA GLU A 57 11.701 -3.517 -7.786 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.771 -5.721 -8.912 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.921 -5.862 -7.171 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.445 -6.382 -7.074 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.435 -6.409 -8.826 1.00 0.00 H new ATOM 856 N ALA A 58 8.670 -4.028 -8.956 1.00 0.00 N ATOM 857 CA ALA A 58 7.751 -3.676 -10.031 1.00 0.00 C ATOM 858 C ALA A 58 7.887 -2.205 -10.410 1.00 0.00 C ATOM 859 O ALA A 58 7.766 -1.841 -11.580 1.00 0.00 O ATOM 860 CB ALA A 58 6.319 -3.988 -9.625 1.00 0.00 C ATOM 0 H ALA A 58 8.238 -4.524 -8.177 1.00 0.00 H new ATOM 0 HA ALA A 58 8.007 -4.275 -10.905 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.644 -3.720 -10.438 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.225 -5.053 -9.411 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.060 -3.415 -8.734 1.00 0.00 H new ATOM 866 N HIS A 59 8.138 -1.363 -9.413 1.00 0.00 N ATOM 867 CA HIS A 59 8.290 0.070 -9.642 1.00 0.00 C ATOM 868 C HIS A 59 9.647 0.559 -9.145 1.00 0.00 C ATOM 869 O HIS A 59 9.765 1.664 -8.618 1.00 0.00 O ATOM 870 CB HIS A 59 7.170 0.841 -8.943 1.00 0.00 C ATOM 871 CG HIS A 59 7.224 0.752 -7.449 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.449 -0.124 -6.718 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.967 1.436 -6.548 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.713 0.026 -5.433 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.631 0.966 -5.302 1.00 0.00 N ATOM 0 H HIS A 59 8.240 -1.648 -8.439 1.00 0.00 H new ATOM 0 HA HIS A 59 8.230 0.250 -10.715 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.222 1.889 -9.238 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.208 0.460 -9.287 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.777 -0.784 -7.109 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.690 2.208 -6.768 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.256 -0.527 -4.626 1.00 0.00 H new ATOM 883 N GLY A 60 10.670 -0.274 -9.317 1.00 0.00 N ATOM 884 CA GLY A 60 12.005 0.091 -8.880 1.00 0.00 C ATOM 885 C GLY A 60 11.996 0.871 -7.580 1.00 0.00 C ATOM 886 O GLY A 60 12.564 1.960 -7.497 1.00 0.00 O ATOM 0 H GLY A 60 10.598 -1.194 -9.751 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.602 -0.812 -8.754 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.487 0.687 -9.655 1.00 0.00 H new ATOM 890 N CYS A 61 11.349 0.314 -6.562 1.00 0.00 N ATOM 891 CA CYS A 61 11.266 0.964 -5.260 1.00 0.00 C ATOM 892 C CYS A 61 12.596 1.616 -4.892 1.00 0.00 C ATOM 893 O CYS A 61 13.663 1.108 -5.233 1.00 0.00 O ATOM 894 CB CYS A 61 10.868 -0.049 -4.185 1.00 0.00 C ATOM 895 SG CYS A 61 10.382 0.702 -2.598 1.00 0.00 S ATOM 0 H CYS A 61 10.874 -0.587 -6.614 1.00 0.00 H new ATOM 0 HA CYS A 61 10.504 1.741 -5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.040 -0.652 -4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.704 -0.727 -4.013 1.00 0.00 H new ATOM 0 HG CYS A 61 9.194 0.289 -2.268 1.00 0.00 H new ATOM 900 N ASN A 62 12.523 2.744 -4.193 1.00 0.00 N ATOM 901 CA ASN A 62 13.720 3.466 -3.779 1.00 0.00 C ATOM 902 C ASN A 62 14.052 3.177 -2.318 1.00 0.00 C ATOM 903 O ASN A 62 15.212 2.969 -1.964 1.00 0.00 O ATOM 904 CB ASN A 62 13.530 4.971 -3.982 1.00 0.00 C ATOM 905 CG ASN A 62 12.833 5.294 -5.289 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.618 5.491 -5.326 1.00 0.00 O ATOM 907 ND2 ASN A 62 13.600 5.349 -6.371 1.00 0.00 N ATOM 0 H ASN A 62 11.647 3.178 -3.901 1.00 0.00 H new ATOM 0 HA ASN A 62 14.551 3.125 -4.397 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.949 5.376 -3.154 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.502 5.463 -3.960 1.00 0.00 H new ATOM 0 HD21 ASN A 62 13.187 5.561 -7.279 1.00 0.00 H new ATOM 0 HD22 ASN A 62 14.603 5.179 -6.294 1.00 0.00 H new