USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 27 CYS SG : rot -37:sc= 1.03 USER MOD Set 1.2: A 30 CYS SG : rot 43:sc= 0.692 USER MOD Set 1.3: A 33 CYS SG : rot -106:sc= 1.68 USER MOD Set 1.4: A 49 CYS SG : rot 27:sc= 1.65 USER MOD Set 2.1: A 15 CYS SG : rot -29:sc= 2.28 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= 0.5 USER MOD Set 2.3: A 21 CYS SG : rot 49:sc= 1.92 USER MOD Set 2.4: A 54 CYS SG : rot 38:sc= 0.675 USER MOD Single : A 1 GLY N :NH3+ 137:sc= 0.0246 (180deg=0) USER MOD Single : A 5 SER OG : rot 90:sc= 1.2 USER MOD Single : A 7 GLN : amide:sc= -0.61 K(o=-0.61,f=-1.8) USER MOD Single : A 9 MET CE :methyl 165:sc= -0.0937 (180deg=-0.587) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0256) USER MOD Single : A 22 GLN : amide:sc= 0.7 K(o=0.7,f=-0.89) USER MOD Single : A 24 THR OG1 : rot 180:sc=9.67e-05 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 86:sc= 1.23 USER MOD Single : A 36 GLN : amide:sc= -2.56! C(o=-2.6!,f=-9.2!) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot -47:sc= 0.429 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.213 USER MOD Single : A 48 LYS NZ :NH3+ -163:sc= 1.13 (180deg=0.695) USER MOD Single : A 61 SER OG : rot 41:sc= -0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.178 15.051 -3.401 1.00 17.98 N ATOM 2 CA GLY A 1 -28.865 13.713 -2.849 1.00 17.73 C ATOM 3 C GLY A 1 -27.379 13.427 -2.859 1.00 17.26 C ATOM 4 O GLY A 1 -26.667 13.870 -3.762 1.00 17.17 O ATOM 0 H1 GLY A 1 -30.005 14.983 -4.028 1.00 17.98 H new ATOM 0 H2 GLY A 1 -29.387 15.708 -2.622 1.00 17.98 H new ATOM 0 H3 GLY A 1 -28.362 15.403 -3.941 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -29.240 13.646 -1.828 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -29.384 12.951 -3.430 1.00 17.73 H new ATOM 10 N PRO A 2 -26.876 12.694 -1.852 1.00 17.10 N ATOM 11 CA PRO A 2 -25.464 12.317 -1.785 1.00 16.81 C ATOM 12 C PRO A 2 -25.098 11.270 -2.835 1.00 16.40 C ATOM 13 O PRO A 2 -23.950 11.213 -3.274 1.00 16.23 O ATOM 14 CB PRO A 2 -25.316 11.738 -0.375 1.00 16.96 C ATOM 15 CG PRO A 2 -26.680 11.266 -0.006 1.00 17.19 C ATOM 16 CD PRO A 2 -27.644 12.193 -0.696 1.00 17.34 C ATOM 0 HA PRO A 2 -24.804 13.162 -1.982 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -24.597 10.919 -0.358 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -24.956 12.492 0.325 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -26.835 10.235 -0.325 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -26.822 11.290 1.074 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -28.547 11.670 -1.011 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -27.958 13.005 -0.041 1.00 17.34 H new ATOM 24 N LEU A 3 -26.080 10.469 -3.243 1.00 16.40 N ATOM 25 CA LEU A 3 -25.867 9.412 -4.229 1.00 16.19 C ATOM 26 C LEU A 3 -24.738 8.490 -3.776 1.00 15.68 C ATOM 27 O LEU A 3 -23.645 8.478 -4.355 1.00 15.79 O ATOM 28 CB LEU A 3 -25.558 10.011 -5.611 1.00 16.65 C ATOM 29 CG LEU A 3 -25.480 9.003 -6.762 1.00 17.01 C ATOM 30 CD1 LEU A 3 -26.826 8.326 -6.975 1.00 17.40 C ATOM 31 CD2 LEU A 3 -25.015 9.688 -8.039 1.00 17.47 C ATOM 0 H LEU A 3 -27.039 10.533 -2.902 1.00 16.40 H new ATOM 0 HA LEU A 3 -26.782 8.826 -4.313 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -26.325 10.749 -5.848 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -24.609 10.545 -5.553 1.00 16.65 H new ATOM 0 HG LEU A 3 -24.752 8.236 -6.499 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -26.749 7.614 -7.797 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -27.117 7.800 -6.065 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -27.577 9.078 -7.216 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -24.965 8.957 -8.846 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -25.719 10.476 -8.306 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -24.028 10.121 -7.881 1.00 17.47 H new ATOM 43 N GLY A 4 -25.004 7.737 -2.720 1.00 15.28 N ATOM 44 CA GLY A 4 -24.004 6.846 -2.175 1.00 14.93 C ATOM 45 C GLY A 4 -24.457 5.404 -2.185 1.00 14.11 C ATOM 46 O GLY A 4 -25.556 5.085 -1.721 1.00 13.97 O ATOM 0 H GLY A 4 -25.898 7.728 -2.230 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -23.084 6.940 -2.751 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -23.772 7.145 -1.153 1.00 14.93 H new ATOM 50 N SER A 5 -23.628 4.535 -2.738 1.00 13.75 N ATOM 51 CA SER A 5 -23.918 3.113 -2.767 1.00 13.10 C ATOM 52 C SER A 5 -23.758 2.521 -1.372 1.00 12.39 C ATOM 53 O SER A 5 -22.815 2.853 -0.651 1.00 12.20 O ATOM 54 CB SER A 5 -22.983 2.416 -3.761 1.00 13.37 C ATOM 55 OG SER A 5 -21.620 2.685 -3.466 1.00 13.77 O ATOM 0 H SER A 5 -22.743 4.793 -3.175 1.00 13.75 H new ATOM 0 HA SER A 5 -24.948 2.960 -3.090 1.00 13.10 H new ATOM 0 HB2 SER A 5 -23.157 1.340 -3.734 1.00 13.37 H new ATOM 0 HB3 SER A 5 -23.211 2.751 -4.773 1.00 13.37 H new ATOM 0 HG SER A 5 -21.277 2.001 -2.854 1.00 13.77 H new ATOM 61 N GLU A 6 -24.699 1.659 -0.996 1.00 12.18 N ATOM 62 CA GLU A 6 -24.697 1.033 0.321 1.00 11.72 C ATOM 63 C GLU A 6 -23.455 0.169 0.497 1.00 10.78 C ATOM 64 O GLU A 6 -22.943 0.009 1.605 1.00 10.60 O ATOM 65 CB GLU A 6 -25.962 0.196 0.502 1.00 12.11 C ATOM 66 CG GLU A 6 -26.145 -0.347 1.906 1.00 12.47 C ATOM 67 CD GLU A 6 -27.480 -1.032 2.085 1.00 12.75 C ATOM 68 OE1 GLU A 6 -28.482 -0.333 2.344 1.00 12.91 O ATOM 69 OE2 GLU A 6 -27.532 -2.275 1.979 1.00 12.98 O ATOM 0 H GLU A 6 -25.478 1.377 -1.591 1.00 12.18 H new ATOM 0 HA GLU A 6 -24.681 1.813 1.082 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -26.828 0.804 0.243 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -25.937 -0.638 -0.199 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -25.344 -1.052 2.128 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -26.059 0.469 2.623 1.00 12.47 H new ATOM 76 N GLN A 7 -22.983 -0.391 -0.605 1.00 10.39 N ATOM 77 CA GLN A 7 -21.722 -1.106 -0.617 1.00 9.65 C ATOM 78 C GLN A 7 -20.610 -0.111 -0.919 1.00 9.04 C ATOM 79 O GLN A 7 -20.684 0.633 -1.903 1.00 9.07 O ATOM 80 CB GLN A 7 -21.766 -2.230 -1.662 1.00 9.91 C ATOM 81 CG GLN A 7 -20.650 -3.263 -1.540 1.00 10.36 C ATOM 82 CD GLN A 7 -19.302 -2.761 -2.030 1.00 10.71 C ATOM 83 OE1 GLN A 7 -19.222 -1.931 -2.934 1.00 10.95 O ATOM 84 NE2 GLN A 7 -18.236 -3.266 -1.433 1.00 10.97 N ATOM 0 H GLN A 7 -23.459 -0.362 -1.507 1.00 10.39 H new ATOM 0 HA GLN A 7 -21.535 -1.568 0.352 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -22.725 -2.742 -1.584 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -21.722 -1.785 -2.656 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -20.559 -3.566 -0.497 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -20.925 -4.152 -2.107 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -18.347 -3.953 -0.687 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -17.303 -2.969 -1.718 1.00 10.97 H new ATOM 93 N ARG A 8 -19.603 -0.071 -0.065 1.00 8.75 N ATOM 94 CA ARG A 8 -18.517 0.880 -0.224 1.00 8.41 C ATOM 95 C ARG A 8 -17.304 0.212 -0.857 1.00 7.82 C ATOM 96 O ARG A 8 -16.852 -0.838 -0.402 1.00 7.93 O ATOM 97 CB ARG A 8 -18.160 1.500 1.127 1.00 8.81 C ATOM 98 CG ARG A 8 -19.310 2.285 1.741 1.00 9.15 C ATOM 99 CD ARG A 8 -18.927 2.904 3.073 1.00 9.67 C ATOM 100 NE ARG A 8 -20.006 3.727 3.617 1.00 10.26 N ATOM 101 CZ ARG A 8 -20.069 4.133 4.883 1.00 10.93 C ATOM 102 NH1 ARG A 8 -19.119 3.790 5.742 1.00 11.11 N ATOM 103 NH2 ARG A 8 -21.087 4.880 5.287 1.00 11.60 N ATOM 0 H ARG A 8 -19.514 -0.685 0.745 1.00 8.75 H new ATOM 0 HA ARG A 8 -18.844 1.676 -0.893 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -17.858 0.710 1.815 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -17.302 2.160 1.003 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -19.622 3.070 1.052 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -20.166 1.625 1.880 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -18.678 2.115 3.783 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -18.032 3.514 2.947 1.00 9.67 H new ATOM 0 HE ARG A 8 -20.757 4.008 2.987 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -18.336 3.213 5.433 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -19.171 4.103 6.711 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -21.820 5.143 4.628 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -21.137 5.192 6.257 1.00 11.60 H new ATOM 117 N MET A 9 -16.791 0.828 -1.912 1.00 7.48 N ATOM 118 CA MET A 9 -15.692 0.264 -2.686 1.00 7.21 C ATOM 119 C MET A 9 -14.358 0.480 -1.986 1.00 6.19 C ATOM 120 O MET A 9 -13.942 1.623 -1.781 1.00 6.29 O ATOM 121 CB MET A 9 -15.643 0.904 -4.074 1.00 8.00 C ATOM 122 CG MET A 9 -16.900 0.686 -4.899 1.00 8.69 C ATOM 123 SD MET A 9 -16.879 1.612 -6.448 1.00 9.57 S ATOM 124 CE MET A 9 -15.414 0.936 -7.228 1.00 10.21 C ATOM 0 H MET A 9 -17.122 1.729 -2.256 1.00 7.48 H new ATOM 0 HA MET A 9 -15.867 -0.808 -2.780 1.00 7.21 H new ATOM 0 HB2 MET A 9 -15.475 1.975 -3.963 1.00 8.00 H new ATOM 0 HB3 MET A 9 -14.789 0.502 -4.619 1.00 8.00 H new ATOM 0 HG2 MET A 9 -17.009 -0.377 -5.116 1.00 8.69 H new ATOM 0 HG3 MET A 9 -17.771 0.982 -4.314 1.00 8.69 H new ATOM 0 HE1 MET A 9 -15.410 1.201 -8.285 1.00 10.21 H new ATOM 0 HE2 MET A 9 -14.525 1.344 -6.748 1.00 10.21 H new ATOM 0 HE3 MET A 9 -15.415 -0.149 -7.126 1.00 10.21 H new ATOM 134 N PHE A 10 -13.686 -0.614 -1.645 1.00 5.50 N ATOM 135 CA PHE A 10 -12.383 -0.549 -0.991 1.00 4.63 C ATOM 136 C PHE A 10 -11.516 -1.743 -1.392 1.00 4.67 C ATOM 137 O PHE A 10 -10.788 -1.672 -2.382 1.00 4.98 O ATOM 138 CB PHE A 10 -12.526 -0.497 0.537 1.00 4.51 C ATOM 139 CG PHE A 10 -13.078 0.800 1.057 1.00 4.90 C ATOM 140 CD1 PHE A 10 -12.353 1.971 0.931 1.00 5.06 C ATOM 141 CD2 PHE A 10 -14.319 0.849 1.671 1.00 5.56 C ATOM 142 CE1 PHE A 10 -12.850 3.167 1.402 1.00 5.85 C ATOM 143 CE2 PHE A 10 -14.824 2.044 2.147 1.00 6.28 C ATOM 144 CZ PHE A 10 -14.089 3.206 2.011 1.00 6.41 C ATOM 0 H PHE A 10 -14.024 -1.562 -1.812 1.00 5.50 H new ATOM 0 HA PHE A 10 -11.897 0.369 -1.321 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -13.176 -1.311 0.858 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -11.549 -0.671 0.989 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -11.383 1.948 0.457 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -14.898 -0.056 1.779 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -12.271 4.073 1.295 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -15.792 2.070 2.625 1.00 6.28 H new ATOM 0 HZ PHE A 10 -14.482 4.142 2.380 1.00 6.41 H new ATOM 154 N LYS A 11 -11.622 -2.840 -0.639 1.00 4.87 N ATOM 155 CA LYS A 11 -10.789 -4.030 -0.853 1.00 5.41 C ATOM 156 C LYS A 11 -9.302 -3.672 -0.841 1.00 5.00 C ATOM 157 O LYS A 11 -8.660 -3.617 -1.893 1.00 5.52 O ATOM 158 CB LYS A 11 -11.147 -4.741 -2.166 1.00 6.37 C ATOM 159 CG LYS A 11 -12.491 -5.451 -2.146 1.00 7.03 C ATOM 160 CD LYS A 11 -12.689 -6.283 -3.403 1.00 8.06 C ATOM 161 CE LYS A 11 -14.000 -7.054 -3.376 1.00 8.85 C ATOM 162 NZ LYS A 11 -15.185 -6.156 -3.427 1.00 9.52 N ATOM 0 H LYS A 11 -12.283 -2.931 0.132 1.00 4.87 H new ATOM 0 HA LYS A 11 -10.991 -4.714 -0.028 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -11.148 -4.009 -2.974 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -10.368 -5.468 -2.396 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -12.554 -6.093 -1.267 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -13.292 -4.717 -2.062 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -12.670 -5.631 -4.276 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -11.860 -6.982 -3.509 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -14.032 -7.742 -4.221 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -14.044 -7.659 -2.470 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -16.051 -6.728 -3.492 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -15.217 -5.575 -2.565 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -15.116 -5.537 -4.260 1.00 9.52 H new ATOM 176 N ARG A 12 -8.772 -3.410 0.359 1.00 4.45 N ATOM 177 CA ARG A 12 -7.359 -3.042 0.558 1.00 4.48 C ATOM 178 C ARG A 12 -7.059 -1.631 0.056 1.00 3.77 C ATOM 179 O ARG A 12 -5.987 -1.082 0.320 1.00 4.21 O ATOM 180 CB ARG A 12 -6.419 -4.045 -0.122 1.00 5.12 C ATOM 181 CG ARG A 12 -6.368 -5.403 0.556 1.00 5.85 C ATOM 182 CD ARG A 12 -5.736 -5.314 1.936 1.00 6.62 C ATOM 183 NE ARG A 12 -5.579 -6.631 2.545 1.00 7.28 N ATOM 184 CZ ARG A 12 -4.610 -6.948 3.402 1.00 8.13 C ATOM 185 NH1 ARG A 12 -3.741 -6.027 3.805 1.00 8.44 N ATOM 186 NH2 ARG A 12 -4.524 -8.190 3.862 1.00 8.89 N ATOM 0 H ARG A 12 -9.310 -3.446 1.225 1.00 4.45 H new ATOM 0 HA ARG A 12 -7.182 -3.066 1.633 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -6.735 -4.179 -1.157 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -5.413 -3.625 -0.147 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -7.377 -5.806 0.642 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -5.799 -6.098 -0.062 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -4.762 -4.830 1.860 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -6.354 -4.687 2.579 1.00 6.62 H new ATOM 0 HE ARG A 12 -6.254 -7.355 2.299 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -3.814 -5.071 3.458 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -3.001 -6.276 4.462 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -5.197 -8.894 3.559 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -3.785 -8.441 4.519 1.00 8.89 H new ATOM 200 N VAL A 13 -7.994 -1.056 -0.674 1.00 3.08 N ATOM 201 CA VAL A 13 -7.863 0.303 -1.158 1.00 2.79 C ATOM 202 C VAL A 13 -8.445 1.270 -0.138 1.00 2.20 C ATOM 203 O VAL A 13 -9.438 0.965 0.522 1.00 2.68 O ATOM 204 CB VAL A 13 -8.578 0.472 -2.516 1.00 3.52 C ATOM 205 CG1 VAL A 13 -8.564 1.922 -2.972 1.00 4.24 C ATOM 206 CG2 VAL A 13 -7.935 -0.422 -3.568 1.00 4.07 C ATOM 0 H VAL A 13 -8.862 -1.516 -0.947 1.00 3.08 H new ATOM 0 HA VAL A 13 -6.804 0.521 -1.299 1.00 2.79 H new ATOM 0 HB VAL A 13 -9.618 0.173 -2.387 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -9.075 2.007 -3.931 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -9.073 2.541 -2.233 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -7.533 2.260 -3.079 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -8.450 -0.292 -4.520 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -6.885 -0.151 -3.683 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -8.009 -1.463 -3.255 1.00 4.07 H new ATOM 216 N GLY A 14 -7.799 2.417 0.013 1.00 1.80 N ATOM 217 CA GLY A 14 -8.304 3.435 0.904 1.00 1.77 C ATOM 218 C GLY A 14 -9.206 4.411 0.181 1.00 1.79 C ATOM 219 O GLY A 14 -10.296 4.056 -0.245 1.00 2.15 O ATOM 0 H GLY A 14 -6.933 2.659 -0.468 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -8.855 2.965 1.719 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -7.469 3.974 1.352 1.00 1.77 H new ATOM 223 N CYS A 15 -8.735 5.640 0.020 1.00 1.51 N ATOM 224 CA CYS A 15 -9.522 6.679 -0.641 1.00 1.58 C ATOM 225 C CYS A 15 -9.832 6.330 -2.102 1.00 1.54 C ATOM 226 O CYS A 15 -10.824 6.788 -2.659 1.00 1.81 O ATOM 227 CB CYS A 15 -8.781 8.011 -0.585 1.00 1.49 C ATOM 228 SG CYS A 15 -7.375 8.111 -1.717 1.00 1.54 S ATOM 0 H CYS A 15 -7.814 5.944 0.336 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.469 6.754 -0.107 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.480 8.815 -0.816 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.429 8.178 0.433 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.883 6.922 -1.904 1.00 1.54 H new ATOM 233 N GLY A 16 -8.968 5.529 -2.720 1.00 1.34 N ATOM 234 CA GLY A 16 -9.168 5.141 -4.106 1.00 1.36 C ATOM 235 C GLY A 16 -8.729 6.200 -5.101 1.00 1.23 C ATOM 236 O GLY A 16 -8.800 5.985 -6.309 1.00 1.31 O ATOM 0 H GLY A 16 -8.131 5.141 -2.285 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.617 4.221 -4.300 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.224 4.920 -4.264 1.00 1.36 H new ATOM 240 N GLU A 17 -8.270 7.347 -4.607 1.00 1.13 N ATOM 241 CA GLU A 17 -7.909 8.453 -5.488 1.00 1.11 C ATOM 242 C GLU A 17 -6.423 8.802 -5.420 1.00 0.93 C ATOM 243 O GLU A 17 -5.846 9.243 -6.414 1.00 0.95 O ATOM 244 CB GLU A 17 -8.727 9.695 -5.146 1.00 1.32 C ATOM 245 CG GLU A 17 -10.226 9.460 -5.157 1.00 1.55 C ATOM 246 CD GLU A 17 -11.006 10.752 -5.095 1.00 2.06 C ATOM 247 OE1 GLU A 17 -10.886 11.473 -4.082 1.00 2.66 O ATOM 248 OE2 GLU A 17 -11.748 11.050 -6.053 1.00 2.12 O ATOM 0 H GLU A 17 -8.140 7.534 -3.613 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.129 8.122 -6.503 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.432 10.054 -4.160 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.487 10.485 -5.858 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.500 8.915 -6.060 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.500 8.831 -4.310 1.00 1.55 H new ATOM 255 N CYS A 18 -5.798 8.603 -4.263 1.00 0.84 N ATOM 256 CA CYS A 18 -4.413 9.033 -4.080 1.00 0.76 C ATOM 257 C CYS A 18 -3.459 8.102 -4.806 1.00 0.59 C ATOM 258 O CYS A 18 -3.809 6.952 -5.085 1.00 0.55 O ATOM 259 CB CYS A 18 -4.029 9.097 -2.593 1.00 0.84 C ATOM 260 SG CYS A 18 -3.731 7.488 -1.812 1.00 1.26 S ATOM 0 H CYS A 18 -6.219 8.154 -3.449 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.333 10.035 -4.501 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.131 9.706 -2.490 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.824 9.607 -2.049 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.714 6.683 -2.087 1.00 1.26 H new ATOM 265 N ALA A 19 -2.271 8.614 -5.115 1.00 0.62 N ATOM 266 CA ALA A 19 -1.242 7.845 -5.808 1.00 0.59 C ATOM 267 C ALA A 19 -1.111 6.441 -5.230 1.00 0.46 C ATOM 268 O ALA A 19 -1.280 5.457 -5.942 1.00 0.49 O ATOM 269 CB ALA A 19 0.089 8.572 -5.736 1.00 0.74 C ATOM 0 H ALA A 19 -1.995 9.571 -4.893 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.540 7.747 -6.852 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.850 7.990 -6.256 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.005 9.550 -6.207 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.379 8.698 -4.693 1.00 0.74 H new ATOM 275 N ALA A 20 -0.851 6.367 -3.927 1.00 0.37 N ATOM 276 CA ALA A 20 -0.653 5.097 -3.230 1.00 0.32 C ATOM 277 C ALA A 20 -1.801 4.108 -3.452 1.00 0.29 C ATOM 278 O ALA A 20 -1.591 2.896 -3.442 1.00 0.35 O ATOM 279 CB ALA A 20 -0.466 5.356 -1.748 1.00 0.36 C ATOM 0 H ALA A 20 -0.771 7.186 -3.324 1.00 0.37 H new ATOM 0 HA ALA A 20 0.241 4.635 -3.648 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.318 4.409 -1.229 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.406 5.992 -1.597 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.351 5.853 -1.351 1.00 0.36 H new ATOM 285 N CYS A 21 -3.013 4.618 -3.644 1.00 0.32 N ATOM 286 CA CYS A 21 -4.163 3.759 -3.908 1.00 0.42 C ATOM 287 C CYS A 21 -4.087 3.158 -5.309 1.00 0.47 C ATOM 288 O CYS A 21 -4.543 2.040 -5.544 1.00 0.59 O ATOM 289 CB CYS A 21 -5.472 4.535 -3.744 1.00 0.53 C ATOM 290 SG CYS A 21 -6.103 4.582 -2.049 1.00 0.64 S ATOM 0 H CYS A 21 -3.224 5.616 -3.622 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.143 2.948 -3.180 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.321 5.557 -4.091 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.229 4.088 -4.389 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.147 4.928 -1.239 1.00 0.64 H new ATOM 295 N GLN A 22 -3.503 3.909 -6.229 1.00 0.49 N ATOM 296 CA GLN A 22 -3.432 3.495 -7.622 1.00 0.62 C ATOM 297 C GLN A 22 -2.159 2.699 -7.898 1.00 0.56 C ATOM 298 O GLN A 22 -2.086 1.953 -8.871 1.00 0.63 O ATOM 299 CB GLN A 22 -3.499 4.717 -8.535 1.00 0.78 C ATOM 300 CG GLN A 22 -4.689 5.624 -8.256 1.00 0.91 C ATOM 301 CD GLN A 22 -4.810 6.747 -9.265 1.00 1.45 C ATOM 302 OE1 GLN A 22 -4.440 6.590 -10.428 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.316 7.891 -8.833 1.00 1.87 N ATOM 0 H GLN A 22 -3.070 4.812 -6.036 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.284 2.847 -7.827 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.580 5.293 -8.424 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.543 4.383 -9.572 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.604 5.031 -8.265 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.593 6.047 -7.256 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.612 7.983 -7.861 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.410 8.681 -9.472 1.00 1.87 H new ATOM 312 N VAL A 23 -1.155 2.870 -7.049 1.00 0.48 N ATOM 313 CA VAL A 23 0.100 2.142 -7.191 1.00 0.48 C ATOM 314 C VAL A 23 -0.088 0.689 -6.759 1.00 0.49 C ATOM 315 O VAL A 23 -0.689 0.421 -5.721 1.00 0.85 O ATOM 316 CB VAL A 23 1.226 2.785 -6.349 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.545 2.069 -6.567 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.377 4.260 -6.678 1.00 0.55 C ATOM 0 H VAL A 23 -1.185 3.507 -6.253 1.00 0.48 H new ATOM 0 HA VAL A 23 0.390 2.183 -8.241 1.00 0.48 H new ATOM 0 HB VAL A 23 0.947 2.689 -5.300 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.320 2.542 -5.963 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.444 1.024 -6.275 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.820 2.126 -7.620 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.175 4.688 -6.072 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.622 4.374 -7.734 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.442 4.778 -6.464 1.00 0.55 H new ATOM 328 N THR A 24 0.411 -0.243 -7.559 1.00 0.51 N ATOM 329 CA THR A 24 0.235 -1.659 -7.275 1.00 0.58 C ATOM 330 C THR A 24 1.522 -2.296 -6.754 1.00 0.54 C ATOM 331 O THR A 24 1.488 -3.156 -5.872 1.00 0.65 O ATOM 332 CB THR A 24 -0.248 -2.415 -8.528 1.00 0.73 C ATOM 333 OG1 THR A 24 0.543 -2.040 -9.666 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.714 -2.120 -8.806 1.00 1.29 C ATOM 0 H THR A 24 0.940 -0.044 -8.408 1.00 0.51 H new ATOM 0 HA THR A 24 -0.524 -1.736 -6.496 1.00 0.58 H new ATOM 0 HB THR A 24 -0.136 -3.484 -8.345 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.230 -2.527 -10.457 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.033 -2.665 -9.695 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.316 -2.433 -7.953 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.845 -1.050 -8.969 1.00 1.29 H new ATOM 342 N GLU A 25 2.652 -1.867 -7.294 1.00 0.52 N ATOM 343 CA GLU A 25 3.949 -2.414 -6.910 1.00 0.58 C ATOM 344 C GLU A 25 4.810 -1.340 -6.274 1.00 0.53 C ATOM 345 O GLU A 25 4.342 -0.239 -6.001 1.00 0.61 O ATOM 346 CB GLU A 25 4.665 -2.999 -8.129 1.00 0.75 C ATOM 347 CG GLU A 25 3.923 -4.157 -8.773 1.00 0.99 C ATOM 348 CD GLU A 25 4.641 -4.705 -9.985 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.397 -4.203 -11.102 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.444 -5.649 -9.831 1.00 1.72 O ATOM 0 H GLU A 25 2.699 -1.137 -8.005 1.00 0.52 H new ATOM 0 HA GLU A 25 3.782 -3.209 -6.183 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.806 -2.212 -8.870 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.657 -3.336 -7.830 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.794 -4.954 -8.040 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.926 -3.828 -9.064 1.00 0.99 H new ATOM 357 N ASP A 26 6.060 -1.666 -6.015 1.00 0.52 N ATOM 358 CA ASP A 26 6.997 -0.679 -5.509 1.00 0.58 C ATOM 359 C ASP A 26 7.228 0.390 -6.572 1.00 0.47 C ATOM 360 O ASP A 26 7.519 0.089 -7.731 1.00 0.51 O ATOM 361 CB ASP A 26 8.326 -1.325 -5.093 1.00 0.76 C ATOM 362 CG ASP A 26 9.225 -1.672 -6.262 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.976 -2.697 -6.925 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.193 -0.923 -6.510 1.00 1.08 O ATOM 0 H ASP A 26 6.450 -2.599 -6.145 1.00 0.52 H new ATOM 0 HA ASP A 26 6.569 -0.219 -4.618 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.857 -0.646 -4.426 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.117 -2.231 -4.525 1.00 0.76 H new ATOM 369 N CYS A 27 7.015 1.640 -6.185 1.00 0.45 N ATOM 370 CA CYS A 27 7.172 2.759 -7.097 1.00 0.51 C ATOM 371 C CYS A 27 8.620 2.907 -7.574 1.00 0.52 C ATOM 372 O CYS A 27 8.875 3.429 -8.659 1.00 0.64 O ATOM 373 CB CYS A 27 6.709 4.054 -6.433 1.00 0.60 C ATOM 374 SG CYS A 27 7.943 4.809 -5.351 1.00 0.99 S ATOM 0 H CYS A 27 6.732 1.903 -5.241 1.00 0.45 H new ATOM 0 HA CYS A 27 6.552 2.557 -7.970 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.435 4.769 -7.208 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.808 3.851 -5.853 1.00 0.60 H new ATOM 0 HG CYS A 27 8.597 3.878 -4.723 1.00 0.99 H new ATOM 379 N GLY A 28 9.561 2.445 -6.752 1.00 0.47 N ATOM 380 CA GLY A 28 10.969 2.570 -7.081 1.00 0.61 C ATOM 381 C GLY A 28 11.545 3.935 -6.736 1.00 0.70 C ATOM 382 O GLY A 28 12.662 4.254 -7.139 1.00 0.88 O ATOM 0 H GLY A 28 9.370 1.985 -5.862 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.530 1.801 -6.549 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.105 2.384 -8.146 1.00 0.61 H new ATOM 386 N ALA A 29 10.790 4.744 -5.995 1.00 0.65 N ATOM 387 CA ALA A 29 11.236 6.090 -5.648 1.00 0.81 C ATOM 388 C ALA A 29 11.047 6.430 -4.162 1.00 0.73 C ATOM 389 O ALA A 29 10.859 7.593 -3.809 1.00 0.96 O ATOM 390 CB ALA A 29 10.512 7.110 -6.511 1.00 1.05 C ATOM 0 H ALA A 29 9.873 4.492 -5.626 1.00 0.65 H new ATOM 0 HA ALA A 29 12.308 6.125 -5.840 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.848 8.113 -6.248 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.730 6.918 -7.562 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.438 7.032 -6.343 1.00 1.05 H new ATOM 396 N CYS A 30 11.080 5.429 -3.287 1.00 0.53 N ATOM 397 CA CYS A 30 11.115 5.696 -1.850 1.00 0.54 C ATOM 398 C CYS A 30 12.435 5.202 -1.311 1.00 0.47 C ATOM 399 O CYS A 30 12.903 4.149 -1.732 1.00 0.45 O ATOM 400 CB CYS A 30 10.016 4.963 -1.075 1.00 0.67 C ATOM 401 SG CYS A 30 8.344 5.135 -1.707 1.00 0.78 S ATOM 0 H CYS A 30 11.083 4.441 -3.540 1.00 0.53 H new ATOM 0 HA CYS A 30 10.970 6.769 -1.720 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.265 3.902 -1.050 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.030 5.318 -0.044 1.00 0.67 H new ATOM 0 HG CYS A 30 8.356 5.021 -3.002 1.00 0.78 H new ATOM 406 N SER A 31 13.020 5.928 -0.374 1.00 0.63 N ATOM 407 CA SER A 31 14.197 5.440 0.328 1.00 0.74 C ATOM 408 C SER A 31 13.917 4.039 0.885 1.00 0.66 C ATOM 409 O SER A 31 14.810 3.200 0.978 1.00 0.74 O ATOM 410 CB SER A 31 14.578 6.400 1.457 1.00 1.00 C ATOM 411 OG SER A 31 15.847 6.080 2.001 1.00 1.64 O ATOM 0 H SER A 31 12.702 6.852 -0.082 1.00 0.63 H new ATOM 0 HA SER A 31 15.033 5.385 -0.369 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.590 7.422 1.079 1.00 1.00 H new ATOM 0 HB3 SER A 31 13.823 6.359 2.242 1.00 1.00 H new ATOM 0 HG SER A 31 16.064 6.711 2.719 1.00 1.64 H new ATOM 417 N THR A 32 12.650 3.793 1.216 1.00 0.59 N ATOM 418 CA THR A 32 12.229 2.523 1.778 1.00 0.62 C ATOM 419 C THR A 32 12.103 1.426 0.707 1.00 0.56 C ATOM 420 O THR A 32 12.653 0.340 0.873 1.00 0.69 O ATOM 421 CB THR A 32 10.890 2.684 2.519 1.00 0.69 C ATOM 422 OG1 THR A 32 10.899 3.914 3.258 1.00 1.07 O ATOM 423 CG2 THR A 32 10.659 1.524 3.476 1.00 0.90 C ATOM 0 H THR A 32 11.895 4.469 1.101 1.00 0.59 H new ATOM 0 HA THR A 32 13.002 2.212 2.481 1.00 0.62 H new ATOM 0 HB THR A 32 10.086 2.695 1.784 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.610 4.648 2.676 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.707 1.659 3.989 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.640 0.589 2.916 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.464 1.492 4.210 1.00 0.90 H new ATOM 431 N CYS A 33 11.383 1.691 -0.394 1.00 0.43 N ATOM 432 CA CYS A 33 11.230 0.675 -1.442 1.00 0.53 C ATOM 433 C CYS A 33 12.522 0.491 -2.241 1.00 0.58 C ATOM 434 O CYS A 33 12.604 -0.370 -3.113 1.00 0.70 O ATOM 435 CB CYS A 33 10.028 0.956 -2.367 1.00 0.63 C ATOM 436 SG CYS A 33 10.138 2.416 -3.438 1.00 0.62 S ATOM 0 H CYS A 33 10.910 2.576 -0.578 1.00 0.43 H new ATOM 0 HA CYS A 33 11.019 -0.266 -0.933 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.876 0.082 -3.000 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.138 1.058 -1.745 1.00 0.63 H new ATOM 0 HG CYS A 33 9.364 3.353 -2.976 1.00 0.62 H new ATOM 441 N LEU A 34 13.519 1.322 -1.962 1.00 0.55 N ATOM 442 CA LEU A 34 14.854 1.118 -2.509 1.00 0.69 C ATOM 443 C LEU A 34 15.615 0.112 -1.654 1.00 0.81 C ATOM 444 O LEU A 34 16.559 -0.531 -2.115 1.00 0.97 O ATOM 445 CB LEU A 34 15.612 2.448 -2.605 1.00 0.69 C ATOM 446 CG LEU A 34 15.448 3.207 -3.933 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.994 3.255 -4.373 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.999 4.617 -3.810 1.00 1.14 C ATOM 0 H LEU A 34 13.428 2.142 -1.362 1.00 0.55 H new ATOM 0 HA LEU A 34 14.765 0.717 -3.519 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.280 3.095 -1.793 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.673 2.254 -2.445 1.00 0.69 H new ATOM 0 HG LEU A 34 16.013 2.666 -4.692 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.917 3.799 -5.314 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.621 2.240 -4.509 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.400 3.761 -3.612 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.875 5.140 -4.758 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.460 5.151 -3.028 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.058 4.573 -3.556 1.00 1.14 H new ATOM 460 N LEU A 35 15.192 -0.012 -0.400 1.00 0.82 N ATOM 461 CA LEU A 35 15.754 -0.990 0.518 1.00 1.01 C ATOM 462 C LEU A 35 15.127 -2.351 0.274 1.00 1.17 C ATOM 463 O LEU A 35 15.828 -3.326 0.001 1.00 1.41 O ATOM 464 CB LEU A 35 15.496 -0.570 1.970 1.00 1.08 C ATOM 465 CG LEU A 35 16.084 0.778 2.379 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.621 1.156 3.776 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.601 0.734 2.318 1.00 1.20 C ATOM 0 H LEU A 35 14.452 0.562 0.005 1.00 0.82 H new ATOM 0 HA LEU A 35 16.829 -1.045 0.346 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.419 -0.542 2.136 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.900 -1.338 2.629 1.00 1.08 H new ATOM 0 HG LEU A 35 15.731 1.536 1.680 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.049 2.120 4.053 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.533 1.224 3.793 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.948 0.396 4.486 1.00 1.26 H new ATOM 0 HD21 LEU A 35 18.005 1.703 2.612 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.970 -0.035 2.997 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.918 0.503 1.301 1.00 1.20 H new ATOM 479 N GLN A 36 13.799 -2.397 0.364 1.00 1.26 N ATOM 480 CA GLN A 36 13.042 -3.635 0.204 1.00 1.49 C ATOM 481 C GLN A 36 13.532 -4.700 1.175 1.00 1.78 C ATOM 482 O GLN A 36 14.235 -5.637 0.785 1.00 2.13 O ATOM 483 CB GLN A 36 13.127 -4.163 -1.231 1.00 1.87 C ATOM 484 CG GLN A 36 12.421 -3.297 -2.263 1.00 2.28 C ATOM 485 CD GLN A 36 10.918 -3.203 -2.049 1.00 2.96 C ATOM 486 OE1 GLN A 36 10.424 -3.231 -0.923 1.00 3.43 O ATOM 487 NE2 GLN A 36 10.178 -3.109 -3.139 1.00 3.64 N ATOM 0 H GLN A 36 13.219 -1.578 0.550 1.00 1.26 H new ATOM 0 HA GLN A 36 11.999 -3.406 0.425 1.00 1.49 H new ATOM 0 HB2 GLN A 36 14.177 -4.255 -1.509 1.00 1.87 H new ATOM 0 HB3 GLN A 36 12.700 -5.165 -1.262 1.00 1.87 H new ATOM 0 HG2 GLN A 36 12.847 -2.294 -2.237 1.00 2.28 H new ATOM 0 HG3 GLN A 36 12.614 -3.700 -3.257 1.00 2.28 H new ATOM 0 HE21 GLN A 36 10.622 -3.088 -4.057 1.00 3.64 H new ATOM 0 HE22 GLN A 36 9.162 -3.057 -3.063 1.00 3.64 H new ATOM 496 N LEU A 37 13.177 -4.544 2.441 1.00 2.08 N ATOM 497 CA LEU A 37 13.535 -5.528 3.446 1.00 2.72 C ATOM 498 C LEU A 37 12.570 -6.702 3.370 1.00 2.85 C ATOM 499 O LEU A 37 11.361 -6.521 3.519 1.00 2.81 O ATOM 500 CB LEU A 37 13.501 -4.917 4.847 1.00 3.31 C ATOM 501 CG LEU A 37 14.398 -3.692 5.054 1.00 3.43 C ATOM 502 CD1 LEU A 37 14.203 -3.122 6.449 1.00 4.23 C ATOM 503 CD2 LEU A 37 15.860 -4.052 4.829 1.00 3.65 C ATOM 0 H LEU A 37 12.644 -3.749 2.794 1.00 2.08 H new ATOM 0 HA LEU A 37 14.551 -5.872 3.250 1.00 2.72 H new ATOM 0 HB2 LEU A 37 12.473 -4.636 5.077 1.00 3.31 H new ATOM 0 HB3 LEU A 37 13.791 -5.683 5.566 1.00 3.31 H new ATOM 0 HG LEU A 37 14.115 -2.933 4.325 1.00 3.43 H new ATOM 0 HD11 LEU A 37 14.847 -2.253 6.580 1.00 4.23 H new ATOM 0 HD12 LEU A 37 13.162 -2.825 6.579 1.00 4.23 H new ATOM 0 HD13 LEU A 37 14.460 -3.879 7.190 1.00 4.23 H new ATOM 0 HD21 LEU A 37 16.480 -3.168 4.981 1.00 3.65 H new ATOM 0 HD22 LEU A 37 16.156 -4.829 5.534 1.00 3.65 H new ATOM 0 HD23 LEU A 37 15.992 -4.417 3.811 1.00 3.65 H new ATOM 515 N PRO A 38 13.084 -7.918 3.121 1.00 3.26 N ATOM 516 CA PRO A 38 12.262 -9.128 2.995 1.00 3.56 C ATOM 517 C PRO A 38 11.712 -9.607 4.339 1.00 3.97 C ATOM 518 O PRO A 38 11.833 -10.783 4.692 1.00 4.36 O ATOM 519 CB PRO A 38 13.226 -10.175 2.415 1.00 4.10 C ATOM 520 CG PRO A 38 14.481 -9.442 2.070 1.00 4.28 C ATOM 521 CD PRO A 38 14.507 -8.212 2.928 1.00 3.69 C ATOM 0 HA PRO A 38 11.385 -8.948 2.373 1.00 3.56 H new ATOM 0 HB2 PRO A 38 13.424 -10.965 3.139 1.00 4.10 H new ATOM 0 HB3 PRO A 38 12.798 -10.651 1.533 1.00 4.10 H new ATOM 0 HG2 PRO A 38 15.357 -10.064 2.257 1.00 4.28 H new ATOM 0 HG3 PRO A 38 14.497 -9.178 1.013 1.00 4.28 H new ATOM 0 HD2 PRO A 38 15.015 -8.391 3.876 1.00 3.69 H new ATOM 0 HD3 PRO A 38 15.027 -7.389 2.438 1.00 3.69 H new ATOM 529 N HIS A 39 11.134 -8.683 5.092 1.00 4.25 N ATOM 530 CA HIS A 39 10.525 -8.985 6.383 1.00 4.85 C ATOM 531 C HIS A 39 9.273 -8.139 6.564 1.00 4.99 C ATOM 532 O HIS A 39 8.835 -7.884 7.686 1.00 5.36 O ATOM 533 CB HIS A 39 11.501 -8.715 7.537 1.00 5.69 C ATOM 534 CG HIS A 39 12.647 -9.677 7.615 1.00 6.13 C ATOM 535 ND1 HIS A 39 12.607 -10.835 8.361 1.00 6.52 N ATOM 536 CD2 HIS A 39 13.872 -9.645 7.040 1.00 6.61 C ATOM 537 CE1 HIS A 39 13.755 -11.472 8.241 1.00 7.15 C ATOM 538 NE2 HIS A 39 14.540 -10.773 7.445 1.00 7.22 N ATOM 0 H HIS A 39 11.073 -7.700 4.826 1.00 4.25 H new ATOM 0 HA HIS A 39 10.265 -10.043 6.399 1.00 4.85 H new ATOM 0 HB2 HIS A 39 11.897 -7.705 7.433 1.00 5.69 H new ATOM 0 HB3 HIS A 39 10.951 -8.747 8.477 1.00 5.69 H new ATOM 0 HD2 HIS A 39 14.253 -8.875 6.385 1.00 6.61 H new ATOM 0 HE1 HIS A 39 14.010 -12.409 8.715 1.00 7.15 H new ATOM 0 HE2 HIS A 39 15.489 -11.029 7.174 1.00 7.22 H new ATOM 547 N ASP A 40 8.700 -7.717 5.445 1.00 5.13 N ATOM 548 CA ASP A 40 7.541 -6.827 5.443 1.00 5.68 C ATOM 549 C ASP A 40 6.250 -7.605 5.687 1.00 6.06 C ATOM 550 O ASP A 40 5.288 -7.512 4.921 1.00 6.61 O ATOM 551 CB ASP A 40 7.466 -6.067 4.113 1.00 6.23 C ATOM 552 CG ASP A 40 7.353 -6.989 2.914 1.00 6.42 C ATOM 553 OD1 ASP A 40 8.311 -7.741 2.639 1.00 6.54 O ATOM 554 OD2 ASP A 40 6.313 -6.961 2.229 1.00 6.75 O ATOM 0 H ASP A 40 9.023 -7.980 4.514 1.00 5.13 H new ATOM 0 HA ASP A 40 7.658 -6.110 6.256 1.00 5.68 H new ATOM 0 HB2 ASP A 40 6.607 -5.396 4.131 1.00 6.23 H new ATOM 0 HB3 ASP A 40 8.355 -5.445 4.005 1.00 6.23 H new ATOM 559 N VAL A 41 6.232 -8.372 6.763 1.00 6.04 N ATOM 560 CA VAL A 41 5.061 -9.154 7.125 1.00 6.55 C ATOM 561 C VAL A 41 3.943 -8.242 7.621 1.00 6.60 C ATOM 562 O VAL A 41 4.197 -7.133 8.103 1.00 6.87 O ATOM 563 CB VAL A 41 5.390 -10.207 8.207 1.00 6.94 C ATOM 564 CG1 VAL A 41 6.397 -11.218 7.683 1.00 7.39 C ATOM 565 CG2 VAL A 41 5.911 -9.545 9.474 1.00 7.00 C ATOM 0 H VAL A 41 7.019 -8.471 7.405 1.00 6.04 H new ATOM 0 HA VAL A 41 4.731 -9.679 6.228 1.00 6.55 H new ATOM 0 HB VAL A 41 4.468 -10.733 8.454 1.00 6.94 H new ATOM 0 HG11 VAL A 41 6.615 -11.951 8.460 1.00 7.39 H new ATOM 0 HG12 VAL A 41 5.983 -11.726 6.812 1.00 7.39 H new ATOM 0 HG13 VAL A 41 7.316 -10.704 7.401 1.00 7.39 H new ATOM 0 HG21 VAL A 41 6.134 -10.309 10.218 1.00 7.00 H new ATOM 0 HG22 VAL A 41 6.818 -8.985 9.245 1.00 7.00 H new ATOM 0 HG23 VAL A 41 5.155 -8.866 9.867 1.00 7.00 H new ATOM 575 N ALA A 42 2.708 -8.709 7.501 1.00 6.62 N ATOM 576 CA ALA A 42 1.547 -7.934 7.918 1.00 6.88 C ATOM 577 C ALA A 42 1.392 -7.964 9.436 1.00 6.52 C ATOM 578 O ALA A 42 0.409 -8.480 9.966 1.00 6.83 O ATOM 579 CB ALA A 42 0.290 -8.457 7.236 1.00 7.54 C ATOM 0 H ALA A 42 2.483 -9.626 7.116 1.00 6.62 H new ATOM 0 HA ALA A 42 1.698 -6.897 7.616 1.00 6.88 H new ATOM 0 HB1 ALA A 42 -0.570 -7.869 7.557 1.00 7.54 H new ATOM 0 HB2 ALA A 42 0.402 -8.376 6.155 1.00 7.54 H new ATOM 0 HB3 ALA A 42 0.137 -9.501 7.507 1.00 7.54 H new ATOM 585 N SER A 43 2.380 -7.419 10.124 1.00 6.17 N ATOM 586 CA SER A 43 2.371 -7.364 11.573 1.00 6.07 C ATOM 587 C SER A 43 2.879 -6.001 12.039 1.00 5.48 C ATOM 588 O SER A 43 3.488 -5.874 13.102 1.00 5.80 O ATOM 589 CB SER A 43 3.236 -8.497 12.143 1.00 6.54 C ATOM 590 OG SER A 43 3.114 -8.588 13.553 1.00 6.99 O ATOM 0 H SER A 43 3.207 -7.004 9.695 1.00 6.17 H new ATOM 0 HA SER A 43 1.352 -7.495 11.938 1.00 6.07 H new ATOM 0 HB2 SER A 43 2.941 -9.444 11.690 1.00 6.54 H new ATOM 0 HB3 SER A 43 4.280 -8.328 11.878 1.00 6.54 H new ATOM 0 HG SER A 43 3.196 -7.694 13.947 1.00 6.99 H new ATOM 596 N GLY A 44 2.624 -4.981 11.230 1.00 4.95 N ATOM 597 CA GLY A 44 3.059 -3.641 11.570 1.00 4.63 C ATOM 598 C GLY A 44 4.445 -3.332 11.044 1.00 4.12 C ATOM 599 O GLY A 44 5.115 -2.425 11.535 1.00 4.28 O ATOM 0 H GLY A 44 2.124 -5.058 10.344 1.00 4.95 H new ATOM 0 HA2 GLY A 44 2.350 -2.918 11.165 1.00 4.63 H new ATOM 0 HA3 GLY A 44 3.050 -3.523 12.654 1.00 4.63 H new ATOM 603 N LEU A 45 4.879 -4.090 10.050 1.00 3.88 N ATOM 604 CA LEU A 45 6.182 -3.876 9.434 1.00 3.52 C ATOM 605 C LEU A 45 6.025 -3.067 8.156 1.00 3.24 C ATOM 606 O LEU A 45 5.853 -3.624 7.071 1.00 3.47 O ATOM 607 CB LEU A 45 6.879 -5.211 9.131 1.00 3.58 C ATOM 608 CG LEU A 45 7.558 -5.911 10.319 1.00 3.92 C ATOM 609 CD1 LEU A 45 8.592 -5.000 10.962 1.00 4.07 C ATOM 610 CD2 LEU A 45 6.537 -6.366 11.349 1.00 4.43 C ATOM 0 H LEU A 45 4.347 -4.863 9.650 1.00 3.88 H new ATOM 0 HA LEU A 45 6.804 -3.322 10.137 1.00 3.52 H new ATOM 0 HB2 LEU A 45 6.142 -5.893 8.708 1.00 3.58 H new ATOM 0 HB3 LEU A 45 7.631 -5.037 8.361 1.00 3.58 H new ATOM 0 HG LEU A 45 8.066 -6.796 9.935 1.00 3.92 H new ATOM 0 HD11 LEU A 45 9.060 -5.516 11.801 1.00 4.07 H new ATOM 0 HD12 LEU A 45 9.353 -4.738 10.227 1.00 4.07 H new ATOM 0 HD13 LEU A 45 8.105 -4.093 11.320 1.00 4.07 H new ATOM 0 HD21 LEU A 45 7.049 -6.857 12.176 1.00 4.43 H new ATOM 0 HD22 LEU A 45 5.988 -5.502 11.724 1.00 4.43 H new ATOM 0 HD23 LEU A 45 5.841 -7.066 10.887 1.00 4.43 H new ATOM 622 N PHE A 46 6.067 -1.751 8.289 1.00 3.04 N ATOM 623 CA PHE A 46 5.904 -0.859 7.150 1.00 2.96 C ATOM 624 C PHE A 46 7.232 -0.622 6.435 1.00 2.53 C ATOM 625 O PHE A 46 7.509 0.482 5.964 1.00 3.04 O ATOM 626 CB PHE A 46 5.302 0.472 7.601 1.00 3.44 C ATOM 627 CG PHE A 46 3.894 0.357 8.115 1.00 3.69 C ATOM 628 CD1 PHE A 46 2.822 0.289 7.239 1.00 3.82 C ATOM 629 CD2 PHE A 46 3.645 0.319 9.477 1.00 4.21 C ATOM 630 CE1 PHE A 46 1.528 0.182 7.714 1.00 4.37 C ATOM 631 CE2 PHE A 46 2.354 0.211 9.957 1.00 4.80 C ATOM 632 CZ PHE A 46 1.286 0.147 9.054 1.00 4.83 C ATOM 0 H PHE A 46 6.213 -1.274 9.179 1.00 3.04 H new ATOM 0 HA PHE A 46 5.224 -1.337 6.445 1.00 2.96 H new ATOM 0 HB2 PHE A 46 5.931 0.898 8.383 1.00 3.44 H new ATOM 0 HB3 PHE A 46 5.318 1.170 6.764 1.00 3.44 H new ATOM 0 HD1 PHE A 46 2.999 0.320 6.174 1.00 3.82 H new ATOM 0 HD2 PHE A 46 4.470 0.374 10.172 1.00 4.21 H new ATOM 0 HE1 PHE A 46 0.704 0.126 7.018 1.00 4.37 H new ATOM 0 HE2 PHE A 46 2.170 0.176 11.021 1.00 4.80 H new ATOM 0 HZ PHE A 46 0.272 0.070 9.419 1.00 4.83 H new ATOM 642 N CYS A 47 8.043 -1.663 6.341 1.00 1.86 N ATOM 643 CA CYS A 47 9.315 -1.578 5.644 1.00 1.61 C ATOM 644 C CYS A 47 9.114 -1.910 4.168 1.00 1.23 C ATOM 645 O CYS A 47 9.682 -2.870 3.641 1.00 1.50 O ATOM 646 CB CYS A 47 10.331 -2.523 6.289 1.00 1.96 C ATOM 647 SG CYS A 47 9.708 -4.199 6.558 1.00 2.93 S ATOM 0 H CYS A 47 7.842 -2.580 6.740 1.00 1.86 H new ATOM 0 HA CYS A 47 9.705 -0.563 5.719 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.218 -2.573 5.657 1.00 1.96 H new ATOM 0 HB3 CYS A 47 10.645 -2.105 7.246 1.00 1.96 H new ATOM 0 HG CYS A 47 10.638 -4.925 7.105 1.00 2.93 H new ATOM 653 N LYS A 48 8.298 -1.098 3.512 1.00 0.93 N ATOM 654 CA LYS A 48 7.907 -1.337 2.135 1.00 0.80 C ATOM 655 C LYS A 48 7.685 0.009 1.442 1.00 0.65 C ATOM 656 O LYS A 48 7.810 1.053 2.081 1.00 0.71 O ATOM 657 CB LYS A 48 6.625 -2.184 2.119 1.00 1.03 C ATOM 658 CG LYS A 48 6.446 -3.058 0.888 1.00 1.44 C ATOM 659 CD LYS A 48 7.601 -4.032 0.714 1.00 1.97 C ATOM 660 CE LYS A 48 7.337 -5.013 -0.417 1.00 2.35 C ATOM 661 NZ LYS A 48 6.114 -5.821 -0.175 1.00 2.76 N ATOM 0 H LYS A 48 7.890 -0.257 3.920 1.00 0.93 H new ATOM 0 HA LYS A 48 8.688 -1.879 1.601 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.618 -2.822 3.003 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.766 -1.517 2.200 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.511 -3.613 0.969 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.366 -2.427 0.003 1.00 1.44 H new ATOM 0 HD2 LYS A 48 8.518 -3.478 0.510 1.00 1.97 H new ATOM 0 HD3 LYS A 48 7.759 -4.580 1.643 1.00 1.97 H new ATOM 0 HE2 LYS A 48 7.232 -4.467 -1.354 1.00 2.35 H new ATOM 0 HE3 LYS A 48 8.194 -5.677 -0.530 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 6.120 -6.655 -0.796 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 6.093 -6.129 0.818 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 5.272 -5.245 -0.377 1.00 2.76 H new ATOM 675 N CYS A 49 7.393 -0.010 0.145 1.00 0.54 N ATOM 676 CA CYS A 49 7.111 1.213 -0.601 1.00 0.48 C ATOM 677 C CYS A 49 6.054 2.059 0.101 1.00 0.49 C ATOM 678 O CYS A 49 4.933 1.618 0.344 1.00 0.51 O ATOM 679 CB CYS A 49 6.675 0.870 -2.031 1.00 0.45 C ATOM 680 SG CYS A 49 6.318 2.296 -3.091 1.00 0.57 S ATOM 0 H CYS A 49 7.345 -0.862 -0.413 1.00 0.54 H new ATOM 0 HA CYS A 49 8.026 1.804 -0.646 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.459 0.276 -2.500 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.785 0.242 -1.982 1.00 0.45 H new ATOM 0 HG CYS A 49 7.003 3.323 -2.683 1.00 0.57 H new ATOM 685 N GLU A 50 6.443 3.287 0.419 1.00 0.56 N ATOM 686 CA GLU A 50 5.589 4.223 1.131 1.00 0.66 C ATOM 687 C GLU A 50 4.395 4.640 0.282 1.00 0.61 C ATOM 688 O GLU A 50 3.407 5.152 0.796 1.00 0.71 O ATOM 689 CB GLU A 50 6.416 5.443 1.530 1.00 0.83 C ATOM 690 CG GLU A 50 7.602 5.089 2.413 1.00 0.95 C ATOM 691 CD GLU A 50 8.658 6.171 2.445 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.383 7.263 2.986 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.770 5.935 1.923 1.00 1.91 O ATOM 0 H GLU A 50 7.363 3.661 0.189 1.00 0.56 H new ATOM 0 HA GLU A 50 5.197 3.736 2.024 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.775 5.942 0.630 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.777 6.153 2.055 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.250 4.902 3.428 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.050 4.162 2.056 1.00 0.95 H new ATOM 700 N ARG A 51 4.478 4.389 -1.021 1.00 0.56 N ATOM 701 CA ARG A 51 3.392 4.730 -1.931 1.00 0.61 C ATOM 702 C ARG A 51 2.431 3.556 -2.055 1.00 0.53 C ATOM 703 O ARG A 51 1.799 3.353 -3.087 1.00 0.65 O ATOM 704 CB ARG A 51 3.932 5.122 -3.306 1.00 0.74 C ATOM 705 CG ARG A 51 5.107 6.087 -3.247 1.00 0.90 C ATOM 706 CD ARG A 51 4.723 7.417 -2.618 1.00 1.18 C ATOM 707 NE ARG A 51 3.867 8.217 -3.488 1.00 1.63 N ATOM 708 CZ ARG A 51 3.308 9.371 -3.119 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.474 9.828 -1.881 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.590 10.069 -3.989 1.00 3.10 N ATOM 0 H ARG A 51 5.284 3.952 -1.468 1.00 0.56 H new ATOM 0 HA ARG A 51 2.857 5.587 -1.523 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.239 4.221 -3.837 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.129 5.576 -3.887 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.918 5.636 -2.674 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.486 6.259 -4.255 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.208 7.235 -1.675 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.627 7.980 -2.385 1.00 1.18 H new ATOM 0 HE ARG A 51 3.686 7.875 -4.432 1.00 1.63 H new ATOM 0 HH11 ARG A 51 4.030 9.296 -1.211 1.00 2.32 H new ATOM 0 HH12 ARG A 51 3.046 10.710 -1.601 1.00 2.32 H new ATOM 0 HH21 ARG A 51 2.465 9.724 -4.941 1.00 3.10 H new ATOM 0 HH22 ARG A 51 2.163 10.951 -3.706 1.00 3.10 H new ATOM 724 N ARG A 52 2.364 2.765 -0.999 1.00 0.44 N ATOM 725 CA ARG A 52 1.365 1.716 -0.878 1.00 0.47 C ATOM 726 C ARG A 52 0.450 2.034 0.290 1.00 0.47 C ATOM 727 O ARG A 52 -0.545 1.354 0.543 1.00 0.63 O ATOM 728 CB ARG A 52 2.041 0.355 -0.686 1.00 0.55 C ATOM 729 CG ARG A 52 2.647 -0.203 -1.964 1.00 0.65 C ATOM 730 CD ARG A 52 1.603 -0.917 -2.812 1.00 0.85 C ATOM 731 NE ARG A 52 0.392 -0.120 -3.002 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.843 -0.582 -2.798 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.033 -1.828 -2.373 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.890 0.204 -3.008 1.00 1.74 N ATOM 0 H ARG A 52 2.998 2.831 -0.203 1.00 0.44 H new ATOM 0 HA ARG A 52 0.773 1.668 -1.792 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.823 0.449 0.067 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.309 -0.355 -0.299 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.093 0.608 -2.540 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.450 -0.896 -1.714 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.032 -1.156 -3.785 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.340 -1.863 -2.338 1.00 0.85 H new ATOM 0 HE ARG A 52 0.498 0.847 -3.309 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.232 -2.436 -2.201 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.980 -2.176 -2.219 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.752 1.163 -3.326 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.833 -0.151 -2.852 1.00 1.74 H new ATOM 748 N ARG A 53 0.817 3.086 0.995 1.00 0.47 N ATOM 749 CA ARG A 53 0.067 3.557 2.143 1.00 0.53 C ATOM 750 C ARG A 53 -0.796 4.748 1.747 1.00 0.44 C ATOM 751 O ARG A 53 -0.271 5.811 1.417 1.00 0.45 O ATOM 752 CB ARG A 53 1.031 3.948 3.261 1.00 0.68 C ATOM 753 CG ARG A 53 1.979 2.826 3.655 1.00 1.16 C ATOM 754 CD ARG A 53 2.980 3.278 4.702 1.00 1.17 C ATOM 755 NE ARG A 53 2.325 3.709 5.933 1.00 1.68 N ATOM 756 CZ ARG A 53 2.965 3.931 7.076 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.282 3.780 7.146 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.287 4.306 8.152 1.00 2.90 N ATOM 0 H ARG A 53 1.647 3.641 0.787 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.584 2.759 2.501 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.614 4.813 2.943 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.457 4.254 4.136 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.405 1.983 4.040 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.511 2.472 2.772 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.667 2.461 4.923 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.577 4.098 4.303 1.00 1.17 H new ATOM 0 HE ARG A 53 1.315 3.848 5.915 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.807 3.492 6.320 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.769 3.952 8.026 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.275 4.424 8.102 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.777 4.477 9.030 1.00 2.90 H new ATOM 772 N CYS A 54 -2.109 4.552 1.741 1.00 0.46 N ATOM 773 CA CYS A 54 -3.042 5.614 1.390 1.00 0.46 C ATOM 774 C CYS A 54 -2.766 6.880 2.198 1.00 0.52 C ATOM 775 O CYS A 54 -2.731 6.848 3.426 1.00 0.69 O ATOM 776 CB CYS A 54 -4.481 5.155 1.622 1.00 0.59 C ATOM 777 SG CYS A 54 -5.724 6.387 1.171 1.00 0.64 S ATOM 0 H CYS A 54 -2.552 3.664 1.976 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.904 5.844 0.333 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.659 4.246 1.047 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.605 4.897 2.674 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.342 7.016 0.099 1.00 0.64 H new ATOM 782 N LEU A 55 -2.578 7.993 1.497 1.00 0.51 N ATOM 783 CA LEU A 55 -2.294 9.270 2.143 1.00 0.64 C ATOM 784 C LEU A 55 -3.561 9.868 2.754 1.00 0.78 C ATOM 785 O LEU A 55 -3.503 10.847 3.495 1.00 0.97 O ATOM 786 CB LEU A 55 -1.681 10.266 1.145 1.00 0.72 C ATOM 787 CG LEU A 55 -0.279 9.927 0.611 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.670 9.587 1.750 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.329 8.796 -0.407 1.00 1.07 C ATOM 0 H LEU A 55 -2.617 8.037 0.479 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.575 9.081 2.940 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.357 10.357 0.295 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.637 11.245 1.623 1.00 0.72 H new ATOM 0 HG LEU A 55 0.102 10.813 0.103 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.654 9.351 1.345 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.750 10.440 2.424 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.287 8.726 2.298 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.679 8.583 -0.763 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.745 7.904 0.061 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.956 9.091 -1.248 1.00 1.07 H new ATOM 801 N ARG A 56 -4.704 9.272 2.438 1.00 0.86 N ATOM 802 CA ARG A 56 -5.978 9.721 2.961 1.00 1.10 C ATOM 803 C ARG A 56 -6.809 8.509 3.352 1.00 1.27 C ATOM 804 O ARG A 56 -7.804 8.198 2.696 1.00 1.87 O ATOM 805 CB ARG A 56 -6.755 10.532 1.920 1.00 1.24 C ATOM 806 CG ARG A 56 -5.942 11.581 1.175 1.00 1.28 C ATOM 807 CD ARG A 56 -6.840 12.528 0.386 1.00 1.54 C ATOM 808 NE ARG A 56 -8.045 11.866 -0.126 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.479 11.947 -1.386 1.00 2.58 C ATOM 810 NH1 ARG A 56 -7.764 12.593 -2.302 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.631 11.376 -1.726 1.00 3.38 N ATOM 0 H ARG A 56 -4.769 8.468 1.814 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.786 10.357 3.825 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.183 9.843 1.192 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.588 11.028 2.418 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.345 12.152 1.886 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.245 11.089 0.496 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.131 13.362 1.024 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.277 12.946 -0.448 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.590 11.304 0.527 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -6.879 13.030 -2.044 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.100 12.652 -3.263 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.180 10.878 -1.025 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -9.966 11.436 -2.688 1.00 3.38 H new ATOM 825 N ILE A 57 -6.366 7.790 4.375 1.00 1.08 N ATOM 826 CA ILE A 57 -7.102 6.625 4.861 1.00 1.25 C ATOM 827 C ILE A 57 -8.462 7.052 5.408 1.00 1.56 C ATOM 828 O ILE A 57 -8.584 7.463 6.565 1.00 1.90 O ATOM 829 CB ILE A 57 -6.320 5.855 5.949 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.953 5.418 5.414 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.117 4.641 6.415 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.085 4.729 6.445 1.00 2.03 C ATOM 0 H ILE A 57 -5.505 7.990 4.884 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.240 5.953 4.014 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.165 6.518 6.800 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.102 4.745 4.570 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.425 6.293 5.035 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.554 4.108 7.181 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.071 4.969 6.828 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.296 3.977 5.569 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.134 4.449 5.992 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.904 5.406 7.279 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.591 3.834 6.807 1.00 2.03 H new ATOM 844 N VAL A 58 -9.470 6.967 4.555 1.00 1.83 N ATOM 845 CA VAL A 58 -10.811 7.420 4.887 1.00 2.29 C ATOM 846 C VAL A 58 -11.826 6.298 4.713 1.00 2.61 C ATOM 847 O VAL A 58 -12.933 6.516 4.221 1.00 3.10 O ATOM 848 CB VAL A 58 -11.224 8.624 4.014 1.00 2.90 C ATOM 849 CG1 VAL A 58 -10.428 9.862 4.398 1.00 3.34 C ATOM 850 CG2 VAL A 58 -11.034 8.304 2.536 1.00 3.59 C ATOM 0 H VAL A 58 -9.382 6.583 3.614 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.798 7.729 5.932 1.00 2.29 H new ATOM 0 HB VAL A 58 -12.280 8.827 4.189 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -10.734 10.700 3.771 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -10.614 10.104 5.444 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -9.365 9.670 4.254 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -11.330 9.165 1.936 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -9.986 8.073 2.346 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -11.650 7.445 2.268 1.00 3.59 H new ATOM 860 N GLU A 59 -11.446 5.096 5.130 1.00 2.90 N ATOM 861 CA GLU A 59 -12.322 3.941 5.014 1.00 3.62 C ATOM 862 C GLU A 59 -13.600 4.161 5.818 1.00 3.99 C ATOM 863 O GLU A 59 -14.701 3.895 5.338 1.00 4.50 O ATOM 864 CB GLU A 59 -11.615 2.663 5.481 1.00 4.22 C ATOM 865 CG GLU A 59 -11.052 2.748 6.892 1.00 5.05 C ATOM 866 CD GLU A 59 -10.616 1.402 7.428 1.00 5.92 C ATOM 867 OE1 GLU A 59 -11.459 0.689 8.012 1.00 6.43 O ATOM 868 OE2 GLU A 59 -9.431 1.048 7.266 1.00 6.32 O ATOM 0 H GLU A 59 -10.538 4.898 5.551 1.00 2.90 H new ATOM 0 HA GLU A 59 -12.583 3.820 3.963 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -12.318 1.832 5.431 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -10.803 2.436 4.790 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -10.202 3.430 6.899 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -11.806 3.172 7.555 1.00 5.05 H new ATOM 875 N ARG A 60 -13.453 4.680 7.027 1.00 4.20 N ATOM 876 CA ARG A 60 -14.592 4.918 7.898 1.00 4.93 C ATOM 877 C ARG A 60 -14.637 6.379 8.314 1.00 5.45 C ATOM 878 O ARG A 60 -14.910 6.697 9.471 1.00 5.73 O ATOM 879 CB ARG A 60 -14.522 4.022 9.136 1.00 5.41 C ATOM 880 CG ARG A 60 -14.525 2.535 8.820 1.00 5.87 C ATOM 881 CD ARG A 60 -14.506 1.703 10.090 1.00 6.36 C ATOM 882 NE ARG A 60 -13.354 2.018 10.933 1.00 6.75 N ATOM 883 CZ ARG A 60 -13.326 1.842 12.252 1.00 7.45 C ATOM 884 NH1 ARG A 60 -14.382 1.339 12.883 1.00 7.84 N ATOM 885 NH2 ARG A 60 -12.242 2.168 12.941 1.00 8.03 N ATOM 0 H ARG A 60 -12.553 4.945 7.428 1.00 4.20 H new ATOM 0 HA ARG A 60 -15.502 4.677 7.348 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -13.619 4.263 9.696 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -15.369 4.248 9.784 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -15.409 2.287 8.233 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -13.657 2.289 8.208 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -15.424 1.877 10.651 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -14.487 0.645 9.830 1.00 6.36 H new ATOM 0 HE ARG A 60 -12.520 2.396 10.483 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -15.218 1.086 12.356 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -14.356 1.206 13.894 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -11.429 2.554 12.461 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -12.220 2.033 13.952 1.00 8.03 H new ATOM 899 N SER A 61 -14.357 7.260 7.366 1.00 5.94 N ATOM 900 CA SER A 61 -14.374 8.687 7.625 1.00 6.75 C ATOM 901 C SER A 61 -15.784 9.150 7.981 1.00 7.47 C ATOM 902 O SER A 61 -15.997 9.574 9.137 1.00 7.86 O ATOM 903 CB SER A 61 -13.834 9.447 6.412 1.00 7.03 C ATOM 904 OG SER A 61 -14.439 8.993 5.211 1.00 7.20 O ATOM 905 OXT SER A 61 -16.684 9.048 7.119 1.00 7.87 O ATOM 0 H SER A 61 -14.115 7.008 6.408 1.00 5.94 H new ATOM 0 HA SER A 61 -13.728 8.899 8.477 1.00 6.75 H new ATOM 0 HB2 SER A 61 -14.020 10.514 6.535 1.00 7.03 H new ATOM 0 HB3 SER A 61 -12.754 9.317 6.350 1.00 7.03 H new ATOM 0 HG SER A 61 -15.397 8.850 5.361 1.00 7.20 H new TER 911 SER A 61