USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=18 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 -39:sc= 1.5 USER MOD Set 1.2: A 30 CYS SG : rot 38:sc= 0.969 USER MOD Set 1.3: A 33 CYS SG : rot -110:sc= 0.843 USER MOD Set 1.4: A 49 CYS SG : rot 16:sc= 1.25 USER MOD Set 2.1: A 15 CYS SG : rot -31:sc= 2.3 USER MOD Set 2.2: A 18 CYS SG : rot -50:sc= 0.227 USER MOD Set 2.3: A 21 CYS SG : rot -50:sc= 1.74 USER MOD Set 2.4: A 54 CYS SG : rot 38:sc= 0.258 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0816 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.878 K(o=0.88,f=-0.46) USER MOD Single : A 9 MET CE :methyl 164:sc= -0.0676 (180deg=-0.424) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.062 X(o=-0.062,f=-0.028) USER MOD Single : A 24 THR OG1 : rot -0:sc= 0.608 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 74:sc= 1.17 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot -113:sc= 1.22 USER MOD Single : A 47 CYS SG : rot 36:sc= 0.0615 USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= -0.0528 (180deg=-0.336) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.461 -15.289 18.410 1.00 17.98 N ATOM 2 CA GLY A 1 -19.108 -14.288 19.288 1.00 17.73 C ATOM 3 C GLY A 1 -19.355 -12.978 18.568 1.00 17.26 C ATOM 4 O GLY A 1 -19.256 -12.919 17.341 1.00 17.17 O ATOM 0 H1 GLY A 1 -19.014 -16.170 18.422 1.00 17.98 H new ATOM 0 H2 GLY A 1 -18.416 -14.921 17.438 1.00 17.98 H new ATOM 0 H3 GLY A 1 -17.498 -15.480 18.753 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -20.055 -14.685 19.654 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -18.479 -14.110 20.160 1.00 17.73 H new ATOM 10 N PRO A 2 -19.694 -11.909 19.303 1.00 17.10 N ATOM 11 CA PRO A 2 -19.923 -10.585 18.722 1.00 16.81 C ATOM 12 C PRO A 2 -18.638 -9.955 18.195 1.00 16.40 C ATOM 13 O PRO A 2 -17.777 -9.525 18.967 1.00 16.23 O ATOM 14 CB PRO A 2 -20.479 -9.757 19.890 1.00 16.96 C ATOM 15 CG PRO A 2 -20.828 -10.745 20.952 1.00 17.19 C ATOM 16 CD PRO A 2 -19.902 -11.907 20.755 1.00 17.34 C ATOM 0 HA PRO A 2 -20.595 -10.635 17.865 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -19.740 -9.040 20.249 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -21.355 -9.185 19.583 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -20.704 -10.311 21.944 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -21.869 -11.057 20.868 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -18.966 -11.776 21.298 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -20.344 -12.841 21.102 1.00 17.34 H new ATOM 24 N LEU A 3 -18.505 -9.918 16.879 1.00 16.40 N ATOM 25 CA LEU A 3 -17.355 -9.298 16.237 1.00 16.19 C ATOM 26 C LEU A 3 -17.827 -8.221 15.271 1.00 15.68 C ATOM 27 O LEU A 3 -18.752 -8.447 14.489 1.00 15.79 O ATOM 28 CB LEU A 3 -16.526 -10.347 15.488 1.00 16.65 C ATOM 29 CG LEU A 3 -15.956 -11.474 16.354 1.00 17.01 C ATOM 30 CD1 LEU A 3 -15.283 -12.520 15.482 1.00 17.40 C ATOM 31 CD2 LEU A 3 -14.970 -10.925 17.374 1.00 17.47 C ATOM 0 H LEU A 3 -19.185 -10.313 16.229 1.00 16.40 H new ATOM 0 HA LEU A 3 -16.727 -8.845 17.004 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -17.148 -10.789 14.710 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -15.699 -9.843 14.988 1.00 16.65 H new ATOM 0 HG LEU A 3 -16.780 -11.942 16.892 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -14.882 -13.315 16.111 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -16.012 -12.939 14.788 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -14.471 -12.058 14.920 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -14.578 -11.743 17.978 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -14.148 -10.430 16.856 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -15.476 -10.208 18.020 1.00 17.47 H new ATOM 43 N GLY A 4 -17.208 -7.052 15.336 1.00 15.28 N ATOM 44 CA GLY A 4 -17.606 -5.951 14.478 1.00 14.93 C ATOM 45 C GLY A 4 -16.648 -5.745 13.324 1.00 14.11 C ATOM 46 O GLY A 4 -16.950 -5.024 12.374 1.00 13.97 O ATOM 0 H GLY A 4 -16.435 -6.844 15.968 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -18.606 -6.141 14.088 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -17.663 -5.036 15.068 1.00 14.93 H new ATOM 50 N SER A 5 -15.486 -6.371 13.411 1.00 13.75 N ATOM 51 CA SER A 5 -14.486 -6.270 12.362 1.00 13.10 C ATOM 52 C SER A 5 -13.774 -7.604 12.176 1.00 12.39 C ATOM 53 O SER A 5 -12.602 -7.759 12.534 1.00 12.20 O ATOM 54 CB SER A 5 -13.480 -5.169 12.701 1.00 13.37 C ATOM 55 OG SER A 5 -14.138 -3.931 12.923 1.00 13.77 O ATOM 0 H SER A 5 -15.212 -6.956 14.200 1.00 13.75 H new ATOM 0 HA SER A 5 -14.983 -6.014 11.427 1.00 13.10 H new ATOM 0 HB2 SER A 5 -12.914 -5.449 13.590 1.00 13.37 H new ATOM 0 HB3 SER A 5 -12.763 -5.063 11.887 1.00 13.37 H new ATOM 0 HG SER A 5 -13.475 -3.242 13.140 1.00 13.77 H new ATOM 61 N GLU A 6 -14.492 -8.573 11.629 1.00 12.18 N ATOM 62 CA GLU A 6 -13.946 -9.908 11.425 1.00 11.72 C ATOM 63 C GLU A 6 -13.664 -10.171 9.949 1.00 10.78 C ATOM 64 O GLU A 6 -12.736 -10.904 9.609 1.00 10.60 O ATOM 65 CB GLU A 6 -14.907 -10.968 11.971 1.00 12.11 C ATOM 66 CG GLU A 6 -16.327 -10.839 11.443 1.00 12.47 C ATOM 67 CD GLU A 6 -17.169 -12.064 11.724 1.00 12.75 C ATOM 68 OE1 GLU A 6 -17.132 -13.016 10.921 1.00 12.98 O ATOM 69 OE2 GLU A 6 -17.870 -12.086 12.761 1.00 12.91 O ATOM 0 H GLU A 6 -15.457 -8.460 11.317 1.00 12.18 H new ATOM 0 HA GLU A 6 -13.003 -9.968 11.968 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -14.524 -11.957 11.719 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -14.926 -10.902 13.059 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -16.800 -9.967 11.894 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -16.296 -10.664 10.368 1.00 12.47 H new ATOM 76 N GLN A 7 -14.460 -9.574 9.077 1.00 10.39 N ATOM 77 CA GLN A 7 -14.316 -9.787 7.643 1.00 9.65 C ATOM 78 C GLN A 7 -14.208 -8.453 6.922 1.00 9.04 C ATOM 79 O GLN A 7 -14.655 -7.431 7.445 1.00 9.07 O ATOM 80 CB GLN A 7 -15.511 -10.569 7.094 1.00 9.91 C ATOM 81 CG GLN A 7 -15.731 -11.909 7.777 1.00 10.36 C ATOM 82 CD GLN A 7 -16.954 -12.632 7.255 1.00 10.71 C ATOM 83 OE1 GLN A 7 -17.306 -12.517 6.081 1.00 10.95 O ATOM 84 NE2 GLN A 7 -17.624 -13.360 8.130 1.00 10.97 N ATOM 0 H GLN A 7 -15.214 -8.937 9.336 1.00 10.39 H new ATOM 0 HA GLN A 7 -13.407 -10.363 7.473 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -16.411 -9.964 7.203 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -15.366 -10.735 6.027 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -14.852 -12.536 7.630 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -15.836 -11.753 8.851 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -17.297 -13.428 9.094 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -18.469 -13.854 7.842 1.00 10.97 H new ATOM 93 N ARG A 8 -13.606 -8.477 5.730 1.00 8.75 N ATOM 94 CA ARG A 8 -13.453 -7.288 4.891 1.00 8.41 C ATOM 95 C ARG A 8 -12.452 -6.311 5.508 1.00 7.82 C ATOM 96 O ARG A 8 -12.563 -5.936 6.678 1.00 7.93 O ATOM 97 CB ARG A 8 -14.812 -6.614 4.660 1.00 8.81 C ATOM 98 CG ARG A 8 -14.770 -5.422 3.721 1.00 9.15 C ATOM 99 CD ARG A 8 -16.163 -4.859 3.504 1.00 9.67 C ATOM 100 NE ARG A 8 -16.154 -3.655 2.679 1.00 10.26 N ATOM 101 CZ ARG A 8 -16.992 -2.635 2.855 1.00 10.93 C ATOM 102 NH1 ARG A 8 -17.922 -2.693 3.796 1.00 11.11 N ATOM 103 NH2 ARG A 8 -16.915 -1.564 2.078 1.00 11.60 N ATOM 0 H ARG A 8 -13.211 -9.323 5.320 1.00 8.75 H new ATOM 0 HA ARG A 8 -13.060 -7.599 3.923 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -15.506 -7.352 4.259 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -15.211 -6.290 5.621 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -14.121 -4.650 4.134 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -14.340 -5.721 2.765 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -16.788 -5.616 3.030 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -16.614 -4.631 4.470 1.00 9.67 H new ATOM 0 HE ARG A 8 -15.468 -3.591 1.926 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -17.998 -3.520 4.388 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -18.563 -1.910 3.929 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -16.211 -1.518 1.341 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -17.559 -0.786 2.217 1.00 11.60 H new ATOM 117 N MET A 9 -11.476 -5.890 4.719 1.00 7.48 N ATOM 118 CA MET A 9 -10.397 -5.062 5.236 1.00 7.21 C ATOM 119 C MET A 9 -9.707 -4.298 4.116 1.00 6.19 C ATOM 120 O MET A 9 -10.040 -4.459 2.940 1.00 6.29 O ATOM 121 CB MET A 9 -9.367 -5.935 5.959 1.00 8.00 C ATOM 122 CG MET A 9 -8.684 -6.945 5.048 1.00 8.69 C ATOM 123 SD MET A 9 -7.398 -7.889 5.886 1.00 9.57 S ATOM 124 CE MET A 9 -8.356 -8.745 7.135 1.00 10.21 C ATOM 0 H MET A 9 -11.408 -6.106 3.724 1.00 7.48 H new ATOM 0 HA MET A 9 -10.830 -4.345 5.934 1.00 7.21 H new ATOM 0 HB2 MET A 9 -8.610 -5.293 6.409 1.00 8.00 H new ATOM 0 HB3 MET A 9 -9.860 -6.466 6.773 1.00 8.00 H new ATOM 0 HG2 MET A 9 -9.431 -7.632 4.651 1.00 8.69 H new ATOM 0 HG3 MET A 9 -8.248 -6.422 4.197 1.00 8.69 H new ATOM 0 HE1 MET A 9 -7.770 -9.569 7.542 1.00 10.21 H new ATOM 0 HE2 MET A 9 -8.612 -8.051 7.936 1.00 10.21 H new ATOM 0 HE3 MET A 9 -9.270 -9.136 6.688 1.00 10.21 H new ATOM 134 N PHE A 10 -8.734 -3.484 4.496 1.00 5.50 N ATOM 135 CA PHE A 10 -7.963 -2.685 3.554 1.00 4.63 C ATOM 136 C PHE A 10 -6.518 -2.603 4.026 1.00 4.67 C ATOM 137 O PHE A 10 -6.255 -2.224 5.169 1.00 4.98 O ATOM 138 CB PHE A 10 -8.540 -1.264 3.436 1.00 4.51 C ATOM 139 CG PHE A 10 -9.844 -1.176 2.691 1.00 4.90 C ATOM 140 CD1 PHE A 10 -11.035 -1.476 3.327 1.00 5.56 C ATOM 141 CD2 PHE A 10 -9.878 -0.805 1.356 1.00 5.06 C ATOM 142 CE1 PHE A 10 -12.236 -1.406 2.651 1.00 6.28 C ATOM 143 CE2 PHE A 10 -11.077 -0.732 0.674 1.00 5.85 C ATOM 144 CZ PHE A 10 -12.246 -0.994 1.308 1.00 6.41 C ATOM 0 H PHE A 10 -8.456 -3.358 5.469 1.00 5.50 H new ATOM 0 HA PHE A 10 -8.013 -3.162 2.575 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -8.682 -0.859 4.438 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -7.808 -0.629 2.936 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -11.025 -1.769 4.366 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -8.957 -0.570 0.843 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -13.159 -1.665 3.149 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -11.083 -0.464 -0.372 1.00 5.85 H new ATOM 0 HZ PHE A 10 -13.183 -0.886 0.782 1.00 6.41 H new ATOM 154 N LYS A 11 -5.591 -2.986 3.157 1.00 4.87 N ATOM 155 CA LYS A 11 -4.168 -2.928 3.476 1.00 5.41 C ATOM 156 C LYS A 11 -3.336 -2.793 2.202 1.00 5.00 C ATOM 157 O LYS A 11 -2.331 -2.085 2.175 1.00 5.52 O ATOM 158 CB LYS A 11 -3.737 -4.159 4.287 1.00 6.37 C ATOM 159 CG LYS A 11 -4.133 -5.493 3.673 1.00 7.03 C ATOM 160 CD LYS A 11 -3.727 -6.651 4.572 1.00 8.06 C ATOM 161 CE LYS A 11 -4.139 -7.993 3.990 1.00 8.85 C ATOM 162 NZ LYS A 11 -3.727 -9.124 4.864 1.00 9.52 N ATOM 0 H LYS A 11 -5.799 -3.341 2.224 1.00 4.87 H new ATOM 0 HA LYS A 11 -3.992 -2.045 4.091 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -2.654 -4.137 4.408 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -4.171 -4.090 5.285 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -5.210 -5.516 3.509 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -3.660 -5.603 2.697 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -2.647 -6.635 4.719 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -4.184 -6.526 5.554 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -5.220 -8.014 3.854 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -3.691 -8.114 3.004 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -4.026 -10.022 4.433 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -2.693 -9.119 4.973 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -4.174 -9.022 5.797 1.00 9.52 H new ATOM 176 N ARG A 12 -3.760 -3.478 1.150 1.00 4.45 N ATOM 177 CA ARG A 12 -3.144 -3.317 -0.160 1.00 4.48 C ATOM 178 C ARG A 12 -3.848 -2.197 -0.914 1.00 3.77 C ATOM 179 O ARG A 12 -3.210 -1.347 -1.532 1.00 4.21 O ATOM 180 CB ARG A 12 -3.212 -4.621 -0.958 1.00 5.12 C ATOM 181 CG ARG A 12 -2.426 -5.759 -0.331 1.00 5.85 C ATOM 182 CD ARG A 12 -2.637 -7.070 -1.073 1.00 6.62 C ATOM 183 NE ARG A 12 -2.201 -7.004 -2.469 1.00 7.28 N ATOM 184 CZ ARG A 12 -2.207 -8.050 -3.297 1.00 8.13 C ATOM 185 NH1 ARG A 12 -2.597 -9.243 -2.861 1.00 8.44 N ATOM 186 NH2 ARG A 12 -1.813 -7.905 -4.556 1.00 8.89 N ATOM 0 H ARG A 12 -4.527 -4.150 1.177 1.00 4.45 H new ATOM 0 HA ARG A 12 -2.093 -3.060 -0.027 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -4.255 -4.922 -1.058 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -2.835 -4.441 -1.965 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -1.365 -5.510 -0.329 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -2.727 -5.878 0.710 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -2.091 -7.864 -0.563 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -3.693 -7.337 -1.038 1.00 6.62 H new ATOM 0 HE ARG A 12 -1.874 -6.107 -2.829 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -2.892 -9.360 -1.892 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -2.601 -10.042 -3.496 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -1.505 -6.993 -4.892 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -1.818 -8.706 -5.188 1.00 8.89 H new ATOM 200 N VAL A 13 -5.170 -2.216 -0.860 1.00 3.08 N ATOM 201 CA VAL A 13 -5.976 -1.147 -1.424 1.00 2.79 C ATOM 202 C VAL A 13 -6.435 -0.196 -0.322 1.00 2.20 C ATOM 203 O VAL A 13 -6.252 -0.478 0.868 1.00 2.68 O ATOM 204 CB VAL A 13 -7.206 -1.696 -2.182 1.00 3.52 C ATOM 205 CG1 VAL A 13 -6.768 -2.486 -3.405 1.00 4.24 C ATOM 206 CG2 VAL A 13 -8.068 -2.556 -1.272 1.00 4.07 C ATOM 0 H VAL A 13 -5.710 -2.966 -0.428 1.00 3.08 H new ATOM 0 HA VAL A 13 -5.352 -0.608 -2.137 1.00 2.79 H new ATOM 0 HB VAL A 13 -7.806 -0.848 -2.513 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -7.647 -2.865 -3.927 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -6.201 -1.838 -4.073 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -6.142 -3.322 -3.093 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -8.926 -2.929 -1.830 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -7.481 -3.397 -0.903 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -8.415 -1.959 -0.429 1.00 4.07 H new ATOM 216 N GLY A 14 -7.026 0.921 -0.713 1.00 1.80 N ATOM 217 CA GLY A 14 -7.490 1.888 0.256 1.00 1.77 C ATOM 218 C GLY A 14 -8.555 2.802 -0.306 1.00 1.79 C ATOM 219 O GLY A 14 -9.606 2.344 -0.744 1.00 2.15 O ATOM 0 H GLY A 14 -7.193 1.175 -1.687 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.886 1.365 1.126 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.647 2.486 0.601 1.00 1.77 H new ATOM 223 N CYS A 15 -8.277 4.099 -0.295 1.00 1.51 N ATOM 224 CA CYS A 15 -9.231 5.097 -0.773 1.00 1.58 C ATOM 225 C CYS A 15 -9.528 4.945 -2.266 1.00 1.54 C ATOM 226 O CYS A 15 -10.618 5.276 -2.724 1.00 1.81 O ATOM 227 CB CYS A 15 -8.696 6.506 -0.506 1.00 1.49 C ATOM 228 SG CYS A 15 -7.301 6.981 -1.558 1.00 1.54 S ATOM 0 H CYS A 15 -7.396 4.488 0.041 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.161 4.938 -0.227 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.505 7.223 -0.648 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.389 6.575 0.538 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.599 5.926 -1.851 1.00 1.54 H new ATOM 233 N GLY A 16 -8.551 4.450 -3.022 1.00 1.34 N ATOM 234 CA GLY A 16 -8.704 4.341 -4.461 1.00 1.36 C ATOM 235 C GLY A 16 -8.401 5.641 -5.189 1.00 1.23 C ATOM 236 O GLY A 16 -8.399 5.680 -6.415 1.00 1.31 O ATOM 0 H GLY A 16 -7.655 4.122 -2.662 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.042 3.559 -4.833 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.724 4.031 -4.690 1.00 1.36 H new ATOM 240 N GLU A 17 -8.124 6.703 -4.440 1.00 1.13 N ATOM 241 CA GLU A 17 -7.922 8.020 -5.038 1.00 1.11 C ATOM 242 C GLU A 17 -6.467 8.487 -4.945 1.00 0.93 C ATOM 243 O GLU A 17 -5.953 9.113 -5.870 1.00 0.95 O ATOM 244 CB GLU A 17 -8.828 9.042 -4.355 1.00 1.32 C ATOM 245 CG GLU A 17 -10.307 8.712 -4.460 1.00 1.55 C ATOM 246 CD GLU A 17 -10.795 8.653 -5.891 1.00 2.06 C ATOM 247 OE1 GLU A 17 -10.867 9.713 -6.546 1.00 2.12 O ATOM 248 OE2 GLU A 17 -11.100 7.543 -6.376 1.00 2.66 O ATOM 0 H GLU A 17 -8.034 6.680 -3.424 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.174 7.936 -6.095 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.554 9.111 -3.302 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.651 10.023 -4.796 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.496 7.753 -3.977 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.881 9.462 -3.916 1.00 1.55 H new ATOM 255 N CYS A 18 -5.797 8.171 -3.842 1.00 0.84 N ATOM 256 CA CYS A 18 -4.447 8.681 -3.612 1.00 0.76 C ATOM 257 C CYS A 18 -3.430 7.948 -4.477 1.00 0.59 C ATOM 258 O CYS A 18 -3.689 6.824 -4.915 1.00 0.55 O ATOM 259 CB CYS A 18 -4.049 8.554 -2.134 1.00 0.84 C ATOM 260 SG CYS A 18 -3.578 6.880 -1.619 1.00 1.26 S ATOM 0 H CYS A 18 -6.160 7.572 -3.100 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.451 9.736 -3.886 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.216 9.228 -1.937 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.883 8.889 -1.517 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.486 6.035 -2.008 1.00 1.26 H new ATOM 265 N ALA A 19 -2.291 8.594 -4.719 1.00 0.62 N ATOM 266 CA ALA A 19 -1.230 8.040 -5.558 1.00 0.59 C ATOM 267 C ALA A 19 -0.950 6.583 -5.221 1.00 0.46 C ATOM 268 O ALA A 19 -0.983 5.720 -6.093 1.00 0.49 O ATOM 269 CB ALA A 19 0.038 8.864 -5.405 1.00 0.74 C ATOM 0 H ALA A 19 -2.078 9.516 -4.339 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.568 8.082 -6.593 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.823 8.444 -6.034 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.158 9.893 -5.708 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.359 8.847 -4.364 1.00 0.74 H new ATOM 275 N ALA A 20 -0.711 6.321 -3.939 1.00 0.37 N ATOM 276 CA ALA A 20 -0.407 4.977 -3.450 1.00 0.32 C ATOM 277 C ALA A 20 -1.425 3.947 -3.932 1.00 0.29 C ATOM 278 O ALA A 20 -1.067 2.819 -4.272 1.00 0.35 O ATOM 279 CB ALA A 20 -0.349 4.987 -1.931 1.00 0.36 C ATOM 0 H ALA A 20 -0.722 7.033 -3.209 1.00 0.37 H new ATOM 0 HA ALA A 20 0.563 4.686 -3.854 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.122 3.984 -1.569 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.428 5.676 -1.601 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.311 5.308 -1.532 1.00 0.36 H new ATOM 285 N CYS A 21 -2.690 4.342 -3.973 1.00 0.32 N ATOM 286 CA CYS A 21 -3.757 3.451 -4.411 1.00 0.42 C ATOM 287 C CYS A 21 -3.711 3.212 -5.921 1.00 0.47 C ATOM 288 O CYS A 21 -4.204 2.200 -6.410 1.00 0.59 O ATOM 289 CB CYS A 21 -5.119 4.017 -4.005 1.00 0.53 C ATOM 290 SG CYS A 21 -5.539 3.740 -2.268 1.00 0.64 S ATOM 0 H CYS A 21 -3.004 5.276 -3.708 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.608 2.489 -3.920 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.131 5.088 -4.205 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.890 3.567 -4.631 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.363 2.486 -1.974 1.00 0.64 H new ATOM 295 N GLN A 22 -3.123 4.148 -6.651 1.00 0.49 N ATOM 296 CA GLN A 22 -3.014 4.031 -8.102 1.00 0.62 C ATOM 297 C GLN A 22 -1.722 3.321 -8.490 1.00 0.56 C ATOM 298 O GLN A 22 -1.601 2.781 -9.593 1.00 0.63 O ATOM 299 CB GLN A 22 -3.061 5.416 -8.744 1.00 0.78 C ATOM 300 CG GLN A 22 -4.311 6.209 -8.401 1.00 0.91 C ATOM 301 CD GLN A 22 -5.579 5.552 -8.907 1.00 1.45 C ATOM 302 OE1 GLN A 22 -6.025 5.811 -10.022 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.171 4.697 -8.092 1.00 1.87 N ATOM 0 H GLN A 22 -2.713 4.998 -6.265 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.855 3.440 -8.464 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.185 5.982 -8.428 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.997 5.307 -9.827 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.375 6.328 -7.319 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.230 7.209 -8.827 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.771 4.507 -7.173 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.028 4.226 -8.382 1.00 1.87 H new ATOM 312 N VAL A 23 -0.760 3.323 -7.573 1.00 0.48 N ATOM 313 CA VAL A 23 0.533 2.701 -7.813 1.00 0.48 C ATOM 314 C VAL A 23 0.412 1.186 -7.794 1.00 0.49 C ATOM 315 O VAL A 23 0.946 0.498 -8.660 1.00 0.85 O ATOM 316 CB VAL A 23 1.582 3.161 -6.772 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.906 2.448 -6.973 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.786 4.665 -6.841 1.00 0.55 C ATOM 0 H VAL A 23 -0.855 3.752 -6.652 1.00 0.48 H new ATOM 0 HA VAL A 23 0.871 3.017 -8.800 1.00 0.48 H new ATOM 0 HB VAL A 23 1.200 2.902 -5.785 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.622 2.793 -6.227 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.760 1.373 -6.867 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.289 2.665 -7.970 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.527 4.966 -6.101 1.00 0.55 H new ATOM 0 HG22 VAL A 23 2.135 4.940 -7.836 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.842 5.170 -6.635 1.00 0.55 H new ATOM 328 N THR A 24 -0.318 0.699 -6.797 1.00 0.51 N ATOM 329 CA THR A 24 -0.667 -0.728 -6.616 1.00 0.58 C ATOM 330 C THR A 24 0.545 -1.655 -6.411 1.00 0.54 C ATOM 331 O THR A 24 0.386 -2.780 -5.932 1.00 0.65 O ATOM 332 CB THR A 24 -1.538 -1.282 -7.778 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.803 -1.316 -9.009 1.00 1.46 O ATOM 334 CG2 THR A 24 -2.794 -0.441 -7.964 1.00 1.29 C ATOM 0 H THR A 24 -0.701 1.295 -6.063 1.00 0.51 H new ATOM 0 HA THR A 24 -1.247 -0.735 -5.693 1.00 0.58 H new ATOM 0 HB THR A 24 -1.823 -2.299 -7.510 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.102 -0.971 -8.859 1.00 1.46 H new ATOM 0 HG21 THR A 24 -3.387 -0.849 -8.783 1.00 1.29 H new ATOM 0 HG22 THR A 24 -3.382 -0.458 -7.047 1.00 1.29 H new ATOM 0 HG23 THR A 24 -2.513 0.586 -8.196 1.00 1.29 H new ATOM 342 N GLU A 25 1.741 -1.189 -6.753 1.00 0.52 N ATOM 343 CA GLU A 25 2.942 -2.017 -6.701 1.00 0.58 C ATOM 344 C GLU A 25 4.073 -1.271 -6.002 1.00 0.53 C ATOM 345 O GLU A 25 3.926 -0.100 -5.655 1.00 0.61 O ATOM 346 CB GLU A 25 3.375 -2.378 -8.124 1.00 0.75 C ATOM 347 CG GLU A 25 2.275 -3.015 -8.955 1.00 0.99 C ATOM 348 CD GLU A 25 2.653 -3.149 -10.412 1.00 1.49 C ATOM 349 OE1 GLU A 25 2.595 -2.135 -11.141 1.00 1.88 O ATOM 350 OE2 GLU A 25 3.004 -4.267 -10.842 1.00 1.72 O ATOM 0 H GLU A 25 1.906 -0.234 -7.072 1.00 0.52 H new ATOM 0 HA GLU A 25 2.719 -2.925 -6.140 1.00 0.58 H new ATOM 0 HB2 GLU A 25 3.723 -1.476 -8.628 1.00 0.75 H new ATOM 0 HB3 GLU A 25 4.222 -3.062 -8.074 1.00 0.75 H new ATOM 0 HG2 GLU A 25 2.044 -4.001 -8.551 1.00 0.99 H new ATOM 0 HG3 GLU A 25 1.368 -2.416 -8.872 1.00 0.99 H new ATOM 357 N ASP A 26 5.189 -1.953 -5.776 1.00 0.52 N ATOM 358 CA ASP A 26 6.379 -1.304 -5.240 1.00 0.58 C ATOM 359 C ASP A 26 6.961 -0.357 -6.283 1.00 0.47 C ATOM 360 O ASP A 26 7.554 -0.784 -7.270 1.00 0.51 O ATOM 361 CB ASP A 26 7.424 -2.334 -4.781 1.00 0.76 C ATOM 362 CG ASP A 26 7.855 -3.292 -5.876 1.00 0.85 C ATOM 363 OD1 ASP A 26 7.073 -4.211 -6.206 1.00 0.86 O ATOM 364 OD2 ASP A 26 8.985 -3.150 -6.391 1.00 1.08 O ATOM 0 H ASP A 26 5.295 -2.952 -5.955 1.00 0.52 H new ATOM 0 HA ASP A 26 6.093 -0.727 -4.360 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.301 -1.807 -4.405 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.016 -2.907 -3.949 1.00 0.76 H new ATOM 369 N CYS A 27 6.758 0.934 -6.065 1.00 0.45 N ATOM 370 CA CYS A 27 7.114 1.947 -7.045 1.00 0.51 C ATOM 371 C CYS A 27 8.620 1.993 -7.331 1.00 0.52 C ATOM 372 O CYS A 27 9.046 2.459 -8.386 1.00 0.64 O ATOM 373 CB CYS A 27 6.619 3.318 -6.585 1.00 0.60 C ATOM 374 SG CYS A 27 7.780 4.227 -5.540 1.00 0.99 S ATOM 0 H CYS A 27 6.345 1.306 -5.210 1.00 0.45 H new ATOM 0 HA CYS A 27 6.624 1.674 -7.980 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.393 3.922 -7.464 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.685 3.188 -6.039 1.00 0.60 H new ATOM 0 HG CYS A 27 8.373 3.401 -4.730 1.00 0.99 H new ATOM 379 N GLY A 28 9.421 1.513 -6.381 1.00 0.47 N ATOM 380 CA GLY A 28 10.866 1.533 -6.534 1.00 0.61 C ATOM 381 C GLY A 28 11.471 2.927 -6.428 1.00 0.70 C ATOM 382 O GLY A 28 12.644 3.115 -6.735 1.00 0.88 O ATOM 0 H GLY A 28 9.092 1.109 -5.504 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.313 0.893 -5.773 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.126 1.106 -7.502 1.00 0.61 H new ATOM 386 N ALA A 29 10.677 3.904 -5.995 1.00 0.65 N ATOM 387 CA ALA A 29 11.147 5.283 -5.909 1.00 0.81 C ATOM 388 C ALA A 29 10.834 5.935 -4.554 1.00 0.73 C ATOM 389 O ALA A 29 10.646 7.148 -4.480 1.00 0.96 O ATOM 390 CB ALA A 29 10.552 6.108 -7.042 1.00 1.05 C ATOM 0 H ALA A 29 9.710 3.767 -5.700 1.00 0.65 H new ATOM 0 HA ALA A 29 12.233 5.258 -6.003 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.908 7.136 -6.970 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.857 5.685 -7.999 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.465 6.095 -6.969 1.00 1.05 H new ATOM 396 N CYS A 30 10.756 5.144 -3.486 1.00 0.53 N ATOM 397 CA CYS A 30 10.669 5.718 -2.140 1.00 0.54 C ATOM 398 C CYS A 30 12.011 5.575 -1.458 1.00 0.47 C ATOM 399 O CYS A 30 12.777 4.682 -1.813 1.00 0.45 O ATOM 400 CB CYS A 30 9.629 5.025 -1.253 1.00 0.67 C ATOM 401 SG CYS A 30 7.970 4.924 -1.933 1.00 0.78 S ATOM 0 H CYS A 30 10.751 4.125 -3.520 1.00 0.53 H new ATOM 0 HA CYS A 30 10.371 6.759 -2.264 1.00 0.54 H new ATOM 0 HB2 CYS A 30 9.976 4.014 -1.039 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.580 5.554 -0.301 1.00 0.67 H new ATOM 0 HG CYS A 30 8.038 4.699 -3.212 1.00 0.78 H new ATOM 406 N SER A 31 12.288 6.425 -0.485 1.00 0.63 N ATOM 407 CA SER A 31 13.477 6.268 0.339 1.00 0.74 C ATOM 408 C SER A 31 13.573 4.833 0.860 1.00 0.66 C ATOM 409 O SER A 31 14.651 4.235 0.887 1.00 0.74 O ATOM 410 CB SER A 31 13.442 7.260 1.505 1.00 1.00 C ATOM 411 OG SER A 31 13.285 8.591 1.032 1.00 1.64 O ATOM 0 H SER A 31 11.709 7.229 -0.245 1.00 0.63 H new ATOM 0 HA SER A 31 14.358 6.475 -0.268 1.00 0.74 H new ATOM 0 HB2 SER A 31 12.621 7.009 2.177 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.363 7.181 2.083 1.00 1.00 H new ATOM 0 HG SER A 31 13.263 9.208 1.793 1.00 1.64 H new ATOM 417 N THR A 32 12.424 4.279 1.234 1.00 0.59 N ATOM 418 CA THR A 32 12.365 2.940 1.792 1.00 0.62 C ATOM 419 C THR A 32 12.398 1.840 0.718 1.00 0.56 C ATOM 420 O THR A 32 13.213 0.927 0.801 1.00 0.69 O ATOM 421 CB THR A 32 11.109 2.763 2.655 1.00 0.69 C ATOM 422 OG1 THR A 32 10.961 3.889 3.531 1.00 1.07 O ATOM 423 CG2 THR A 32 11.210 1.495 3.480 1.00 0.90 C ATOM 0 H THR A 32 11.519 4.743 1.159 1.00 0.59 H new ATOM 0 HA THR A 32 13.259 2.832 2.407 1.00 0.62 H new ATOM 0 HB THR A 32 10.242 2.692 1.998 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.656 4.666 3.017 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.312 1.383 4.087 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.309 0.636 2.816 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.083 1.553 4.131 1.00 0.90 H new ATOM 431 N CYS A 33 11.520 1.910 -0.292 1.00 0.43 N ATOM 432 CA CYS A 33 11.423 0.815 -1.268 1.00 0.53 C ATOM 433 C CYS A 33 12.682 0.724 -2.144 1.00 0.58 C ATOM 434 O CYS A 33 12.843 -0.220 -2.916 1.00 0.70 O ATOM 435 CB CYS A 33 10.138 0.907 -2.127 1.00 0.63 C ATOM 436 SG CYS A 33 10.094 2.253 -3.336 1.00 0.62 S ATOM 0 H CYS A 33 10.883 2.690 -0.453 1.00 0.43 H new ATOM 0 HA CYS A 33 11.354 -0.110 -0.696 1.00 0.53 H new ATOM 0 HB2 CYS A 33 10.010 -0.037 -2.657 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.284 1.016 -1.459 1.00 0.63 H new ATOM 0 HG CYS A 33 9.223 3.143 -2.963 1.00 0.62 H new ATOM 441 N LEU A 34 13.582 1.698 -2.007 1.00 0.55 N ATOM 442 CA LEU A 34 14.873 1.656 -2.691 1.00 0.69 C ATOM 443 C LEU A 34 15.820 0.660 -2.024 1.00 0.81 C ATOM 444 O LEU A 34 16.842 0.287 -2.596 1.00 0.97 O ATOM 445 CB LEU A 34 15.526 3.040 -2.708 1.00 0.69 C ATOM 446 CG LEU A 34 14.984 4.015 -3.754 1.00 0.78 C ATOM 447 CD1 LEU A 34 15.579 5.399 -3.543 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.297 3.516 -5.156 1.00 1.14 C ATOM 0 H LEU A 34 13.440 2.526 -1.428 1.00 0.55 H new ATOM 0 HA LEU A 34 14.686 1.334 -3.715 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.407 3.490 -1.722 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.596 2.915 -2.874 1.00 0.69 H new ATOM 0 HG LEU A 34 13.902 4.079 -3.641 1.00 0.78 H new ATOM 0 HD11 LEU A 34 15.185 6.083 -4.294 1.00 1.09 H new ATOM 0 HD12 LEU A 34 15.315 5.761 -2.549 1.00 1.09 H new ATOM 0 HD13 LEU A 34 16.664 5.346 -3.634 1.00 1.09 H new ATOM 0 HD21 LEU A 34 14.905 4.221 -5.889 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.377 3.428 -5.278 1.00 1.14 H new ATOM 0 HD23 LEU A 34 14.834 2.541 -5.307 1.00 1.14 H new ATOM 460 N LEU A 35 15.472 0.220 -0.821 1.00 0.82 N ATOM 461 CA LEU A 35 16.335 -0.671 -0.052 1.00 1.01 C ATOM 462 C LEU A 35 16.236 -2.112 -0.543 1.00 1.17 C ATOM 463 O LEU A 35 16.940 -2.992 -0.043 1.00 1.41 O ATOM 464 CB LEU A 35 15.971 -0.618 1.435 1.00 1.08 C ATOM 465 CG LEU A 35 16.071 0.760 2.089 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.576 0.703 3.525 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.502 1.274 2.041 1.00 1.20 C ATOM 0 H LEU A 35 14.598 0.465 -0.356 1.00 0.82 H new ATOM 0 HA LEU A 35 17.360 -0.328 -0.192 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.951 -0.984 1.555 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.622 -1.305 1.975 1.00 1.08 H new ATOM 0 HG LEU A 35 15.439 1.451 1.531 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.654 1.692 3.976 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.535 0.379 3.539 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.183 -0.003 4.091 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.552 2.256 2.511 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.155 0.583 2.574 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.826 1.352 1.003 1.00 1.20 H new ATOM 479 N GLN A 36 15.361 -2.338 -1.527 1.00 1.26 N ATOM 480 CA GLN A 36 15.082 -3.679 -2.042 1.00 1.49 C ATOM 481 C GLN A 36 14.579 -4.573 -0.920 1.00 1.78 C ATOM 482 O GLN A 36 15.324 -5.374 -0.357 1.00 2.13 O ATOM 483 CB GLN A 36 16.321 -4.297 -2.698 1.00 1.87 C ATOM 484 CG GLN A 36 16.796 -3.552 -3.933 1.00 2.28 C ATOM 485 CD GLN A 36 17.955 -4.247 -4.615 1.00 2.96 C ATOM 486 OE1 GLN A 36 17.758 -5.084 -5.494 1.00 3.43 O ATOM 487 NE2 GLN A 36 19.171 -3.914 -4.211 1.00 3.64 N ATOM 0 H GLN A 36 14.829 -1.599 -1.987 1.00 1.26 H new ATOM 0 HA GLN A 36 14.310 -3.592 -2.806 1.00 1.49 H new ATOM 0 HB2 GLN A 36 17.131 -4.326 -1.969 1.00 1.87 H new ATOM 0 HB3 GLN A 36 16.100 -5.329 -2.970 1.00 1.87 H new ATOM 0 HG2 GLN A 36 15.969 -3.455 -4.636 1.00 2.28 H new ATOM 0 HG3 GLN A 36 17.095 -2.542 -3.652 1.00 2.28 H new ATOM 0 HE21 GLN A 36 19.291 -3.214 -3.478 1.00 3.64 H new ATOM 0 HE22 GLN A 36 19.988 -4.357 -4.632 1.00 3.64 H new ATOM 496 N LEU A 37 13.311 -4.422 -0.596 1.00 2.08 N ATOM 497 CA LEU A 37 12.720 -5.130 0.525 1.00 2.72 C ATOM 498 C LEU A 37 12.362 -6.559 0.137 1.00 2.85 C ATOM 499 O LEU A 37 11.676 -6.784 -0.861 1.00 2.81 O ATOM 500 CB LEU A 37 11.472 -4.388 0.997 1.00 3.31 C ATOM 501 CG LEU A 37 11.699 -2.923 1.368 1.00 3.43 C ATOM 502 CD1 LEU A 37 10.371 -2.223 1.572 1.00 4.23 C ATOM 503 CD2 LEU A 37 12.558 -2.814 2.620 1.00 3.65 C ATOM 0 H LEU A 37 12.665 -3.811 -1.096 1.00 2.08 H new ATOM 0 HA LEU A 37 13.448 -5.170 1.335 1.00 2.72 H new ATOM 0 HB2 LEU A 37 10.719 -4.436 0.211 1.00 3.31 H new ATOM 0 HB3 LEU A 37 11.063 -4.908 1.863 1.00 3.31 H new ATOM 0 HG LEU A 37 12.228 -2.436 0.549 1.00 3.43 H new ATOM 0 HD11 LEU A 37 10.546 -1.180 1.836 1.00 4.23 H new ATOM 0 HD12 LEU A 37 9.789 -2.272 0.652 1.00 4.23 H new ATOM 0 HD13 LEU A 37 9.821 -2.713 2.375 1.00 4.23 H new ATOM 0 HD21 LEU A 37 12.708 -1.763 2.868 1.00 3.65 H new ATOM 0 HD22 LEU A 37 12.058 -3.314 3.449 1.00 3.65 H new ATOM 0 HD23 LEU A 37 13.524 -3.286 2.441 1.00 3.65 H new ATOM 515 N PRO A 38 12.838 -7.543 0.910 1.00 3.26 N ATOM 516 CA PRO A 38 12.500 -8.945 0.686 1.00 3.56 C ATOM 517 C PRO A 38 11.087 -9.252 1.163 1.00 3.97 C ATOM 518 O PRO A 38 10.562 -8.576 2.048 1.00 4.36 O ATOM 519 CB PRO A 38 13.532 -9.696 1.528 1.00 4.10 C ATOM 520 CG PRO A 38 13.874 -8.758 2.633 1.00 4.28 C ATOM 521 CD PRO A 38 13.736 -7.367 2.067 1.00 3.69 C ATOM 0 HA PRO A 38 12.522 -9.222 -0.368 1.00 3.56 H new ATOM 0 HB2 PRO A 38 13.124 -10.630 1.914 1.00 4.10 H new ATOM 0 HB3 PRO A 38 14.413 -9.952 0.939 1.00 4.10 H new ATOM 0 HG2 PRO A 38 13.207 -8.899 3.483 1.00 4.28 H new ATOM 0 HG3 PRO A 38 14.888 -8.933 2.991 1.00 4.28 H new ATOM 0 HD2 PRO A 38 13.315 -6.678 2.799 1.00 3.69 H new ATOM 0 HD3 PRO A 38 14.701 -6.961 1.765 1.00 3.69 H new ATOM 529 N HIS A 39 10.474 -10.274 0.590 1.00 4.25 N ATOM 530 CA HIS A 39 9.106 -10.634 0.943 1.00 4.85 C ATOM 531 C HIS A 39 9.101 -11.523 2.179 1.00 4.99 C ATOM 532 O HIS A 39 8.472 -12.579 2.206 1.00 5.36 O ATOM 533 CB HIS A 39 8.410 -11.333 -0.228 1.00 5.69 C ATOM 534 CG HIS A 39 8.232 -10.449 -1.423 1.00 6.13 C ATOM 535 ND1 HIS A 39 7.028 -9.869 -1.761 1.00 6.52 N ATOM 536 CD2 HIS A 39 9.119 -10.040 -2.360 1.00 6.61 C ATOM 537 CE1 HIS A 39 7.185 -9.143 -2.852 1.00 7.15 C ATOM 538 NE2 HIS A 39 8.444 -9.230 -3.233 1.00 7.22 N ATOM 0 H HIS A 39 10.899 -10.870 -0.121 1.00 4.25 H new ATOM 0 HA HIS A 39 8.554 -9.722 1.167 1.00 4.85 H new ATOM 0 HB2 HIS A 39 8.991 -12.209 -0.516 1.00 5.69 H new ATOM 0 HB3 HIS A 39 7.434 -11.691 0.099 1.00 5.69 H new ATOM 0 HD2 HIS A 39 10.165 -10.304 -2.410 1.00 6.61 H new ATOM 0 HE1 HIS A 39 6.413 -8.574 -3.348 1.00 7.15 H new ATOM 0 HE2 HIS A 39 8.850 -8.768 -4.047 1.00 7.22 H new ATOM 547 N ASP A 40 9.819 -11.076 3.196 1.00 5.13 N ATOM 548 CA ASP A 40 9.957 -11.815 4.439 1.00 5.68 C ATOM 549 C ASP A 40 9.019 -11.242 5.493 1.00 6.06 C ATOM 550 O ASP A 40 8.962 -10.027 5.688 1.00 6.61 O ATOM 551 CB ASP A 40 11.412 -11.749 4.916 1.00 6.23 C ATOM 552 CG ASP A 40 11.635 -12.461 6.235 1.00 6.42 C ATOM 553 OD1 ASP A 40 11.307 -13.663 6.333 1.00 6.75 O ATOM 554 OD2 ASP A 40 12.144 -11.820 7.178 1.00 6.54 O ATOM 0 H ASP A 40 10.323 -10.189 3.183 1.00 5.13 H new ATOM 0 HA ASP A 40 9.689 -12.858 4.273 1.00 5.68 H new ATOM 0 HB2 ASP A 40 12.058 -12.191 4.157 1.00 6.23 H new ATOM 0 HB3 ASP A 40 11.708 -10.705 5.018 1.00 6.23 H new ATOM 559 N VAL A 41 8.261 -12.115 6.144 1.00 6.04 N ATOM 560 CA VAL A 41 7.305 -11.693 7.159 1.00 6.55 C ATOM 561 C VAL A 41 8.005 -11.369 8.475 1.00 6.60 C ATOM 562 O VAL A 41 9.225 -11.512 8.585 1.00 6.87 O ATOM 563 CB VAL A 41 6.218 -12.762 7.406 1.00 6.94 C ATOM 564 CG1 VAL A 41 5.350 -12.935 6.170 1.00 7.39 C ATOM 565 CG2 VAL A 41 6.844 -14.090 7.810 1.00 7.00 C ATOM 0 H VAL A 41 8.290 -13.122 5.986 1.00 6.04 H new ATOM 0 HA VAL A 41 6.824 -10.793 6.778 1.00 6.55 H new ATOM 0 HB VAL A 41 5.587 -12.421 8.227 1.00 6.94 H new ATOM 0 HG11 VAL A 41 4.590 -13.692 6.362 1.00 7.39 H new ATOM 0 HG12 VAL A 41 4.867 -11.988 5.929 1.00 7.39 H new ATOM 0 HG13 VAL A 41 5.971 -13.249 5.331 1.00 7.39 H new ATOM 0 HG21 VAL A 41 6.058 -14.826 7.978 1.00 7.00 H new ATOM 0 HG22 VAL A 41 7.503 -14.438 7.015 1.00 7.00 H new ATOM 0 HG23 VAL A 41 7.419 -13.957 8.726 1.00 7.00 H new ATOM 575 N ALA A 42 7.225 -10.933 9.464 1.00 6.62 N ATOM 576 CA ALA A 42 7.748 -10.542 10.774 1.00 6.88 C ATOM 577 C ALA A 42 8.636 -9.306 10.658 1.00 6.52 C ATOM 578 O ALA A 42 9.500 -9.059 11.499 1.00 6.83 O ATOM 579 CB ALA A 42 8.501 -11.693 11.431 1.00 7.54 C ATOM 0 H ALA A 42 6.213 -10.841 9.380 1.00 6.62 H new ATOM 0 HA ALA A 42 6.900 -10.291 11.411 1.00 6.88 H new ATOM 0 HB1 ALA A 42 8.878 -11.374 12.403 1.00 7.54 H new ATOM 0 HB2 ALA A 42 7.828 -12.540 11.564 1.00 7.54 H new ATOM 0 HB3 ALA A 42 9.337 -11.990 10.797 1.00 7.54 H new ATOM 585 N SER A 43 8.405 -8.530 9.611 1.00 6.17 N ATOM 586 CA SER A 43 9.165 -7.318 9.367 1.00 6.07 C ATOM 587 C SER A 43 8.277 -6.090 9.551 1.00 5.48 C ATOM 588 O SER A 43 8.241 -5.194 8.704 1.00 5.80 O ATOM 589 CB SER A 43 9.760 -7.352 7.956 1.00 6.54 C ATOM 590 OG SER A 43 8.775 -7.702 6.992 1.00 6.99 O ATOM 0 H SER A 43 7.689 -8.722 8.911 1.00 6.17 H new ATOM 0 HA SER A 43 9.981 -7.258 10.087 1.00 6.07 H new ATOM 0 HB2 SER A 43 10.181 -6.377 7.712 1.00 6.54 H new ATOM 0 HB3 SER A 43 10.579 -8.071 7.921 1.00 6.54 H new ATOM 0 HG SER A 43 8.990 -8.578 6.608 1.00 6.99 H new ATOM 596 N GLY A 44 7.573 -6.049 10.677 1.00 4.95 N ATOM 597 CA GLY A 44 6.635 -4.973 10.940 1.00 4.63 C ATOM 598 C GLY A 44 7.312 -3.688 11.386 1.00 4.12 C ATOM 599 O GLY A 44 6.918 -3.080 12.382 1.00 4.28 O ATOM 0 H GLY A 44 7.636 -6.748 11.418 1.00 4.95 H new ATOM 0 HA2 GLY A 44 6.054 -4.777 10.039 1.00 4.63 H new ATOM 0 HA3 GLY A 44 5.932 -5.292 11.709 1.00 4.63 H new ATOM 603 N LEU A 45 8.318 -3.266 10.639 1.00 3.88 N ATOM 604 CA LEU A 45 9.043 -2.042 10.943 1.00 3.52 C ATOM 605 C LEU A 45 8.414 -0.858 10.225 1.00 3.24 C ATOM 606 O LEU A 45 8.900 0.269 10.328 1.00 3.47 O ATOM 607 CB LEU A 45 10.512 -2.159 10.540 1.00 3.58 C ATOM 608 CG LEU A 45 11.370 -3.071 11.419 1.00 3.92 C ATOM 609 CD1 LEU A 45 11.146 -4.535 11.079 1.00 4.07 C ATOM 610 CD2 LEU A 45 12.831 -2.699 11.275 1.00 4.43 C ATOM 0 H LEU A 45 8.654 -3.757 9.811 1.00 3.88 H new ATOM 0 HA LEU A 45 8.986 -1.883 12.020 1.00 3.52 H new ATOM 0 HB2 LEU A 45 10.560 -2.524 9.514 1.00 3.58 H new ATOM 0 HB3 LEU A 45 10.952 -1.162 10.545 1.00 3.58 H new ATOM 0 HG LEU A 45 11.072 -2.930 12.458 1.00 3.92 H new ATOM 0 HD11 LEU A 45 11.770 -5.157 11.721 1.00 4.07 H new ATOM 0 HD12 LEU A 45 10.098 -4.789 11.236 1.00 4.07 H new ATOM 0 HD13 LEU A 45 11.410 -4.711 10.036 1.00 4.07 H new ATOM 0 HD21 LEU A 45 13.436 -3.352 11.903 1.00 4.43 H new ATOM 0 HD22 LEU A 45 13.135 -2.813 10.234 1.00 4.43 H new ATOM 0 HD23 LEU A 45 12.975 -1.663 11.583 1.00 4.43 H new ATOM 622 N PHE A 46 7.341 -1.135 9.482 1.00 3.04 N ATOM 623 CA PHE A 46 6.645 -0.123 8.684 1.00 2.96 C ATOM 624 C PHE A 46 7.557 0.415 7.589 1.00 2.53 C ATOM 625 O PHE A 46 7.340 1.501 7.045 1.00 3.04 O ATOM 626 CB PHE A 46 6.114 1.014 9.565 1.00 3.44 C ATOM 627 CG PHE A 46 5.007 0.580 10.484 1.00 3.69 C ATOM 628 CD1 PHE A 46 5.286 0.094 11.750 1.00 4.21 C ATOM 629 CD2 PHE A 46 3.685 0.655 10.075 1.00 3.82 C ATOM 630 CE1 PHE A 46 4.268 -0.309 12.592 1.00 4.80 C ATOM 631 CE2 PHE A 46 2.663 0.254 10.912 1.00 4.37 C ATOM 632 CZ PHE A 46 2.955 -0.229 12.173 1.00 4.83 C ATOM 0 H PHE A 46 6.930 -2.066 9.416 1.00 3.04 H new ATOM 0 HA PHE A 46 5.786 -0.600 8.211 1.00 2.96 H new ATOM 0 HB2 PHE A 46 6.934 1.418 10.159 1.00 3.44 H new ATOM 0 HB3 PHE A 46 5.753 1.821 8.928 1.00 3.44 H new ATOM 0 HD1 PHE A 46 6.311 0.029 12.083 1.00 4.21 H new ATOM 0 HD2 PHE A 46 3.452 1.032 9.090 1.00 3.82 H new ATOM 0 HE1 PHE A 46 4.499 -0.686 13.577 1.00 4.80 H new ATOM 0 HE2 PHE A 46 1.637 0.318 10.582 1.00 4.37 H new ATOM 0 HZ PHE A 46 2.157 -0.543 12.830 1.00 4.83 H new ATOM 642 N CYS A 47 8.579 -0.365 7.271 1.00 1.86 N ATOM 643 CA CYS A 47 9.504 -0.022 6.213 1.00 1.61 C ATOM 644 C CYS A 47 9.070 -0.688 4.915 1.00 1.23 C ATOM 645 O CYS A 47 9.448 -1.823 4.632 1.00 1.50 O ATOM 646 CB CYS A 47 10.926 -0.453 6.582 1.00 1.96 C ATOM 647 SG CYS A 47 11.514 0.222 8.155 1.00 2.93 S ATOM 0 H CYS A 47 8.786 -1.248 7.739 1.00 1.86 H new ATOM 0 HA CYS A 47 9.499 1.060 6.078 1.00 1.61 H new ATOM 0 HB2 CYS A 47 10.964 -1.541 6.628 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.606 -0.143 5.788 1.00 1.96 H new ATOM 0 HG CYS A 47 10.528 0.274 9.001 1.00 2.93 H new ATOM 653 N LYS A 48 8.261 0.020 4.141 1.00 0.93 N ATOM 654 CA LYS A 48 7.789 -0.478 2.859 1.00 0.80 C ATOM 655 C LYS A 48 7.722 0.662 1.857 1.00 0.65 C ATOM 656 O LYS A 48 8.024 1.806 2.196 1.00 0.71 O ATOM 657 CB LYS A 48 6.403 -1.126 2.986 1.00 1.03 C ATOM 658 CG LYS A 48 6.385 -2.420 3.784 1.00 1.44 C ATOM 659 CD LYS A 48 4.997 -3.044 3.792 1.00 1.97 C ATOM 660 CE LYS A 48 4.982 -4.379 4.521 1.00 2.35 C ATOM 661 NZ LYS A 48 5.915 -5.364 3.906 1.00 2.76 N ATOM 0 H LYS A 48 7.916 0.949 4.382 1.00 0.93 H new ATOM 0 HA LYS A 48 8.492 -1.236 2.514 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.724 -0.414 3.456 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.015 -1.324 1.987 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.100 -3.123 3.357 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.704 -2.223 4.808 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.294 -2.361 4.270 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.656 -3.186 2.766 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.255 -4.225 5.565 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.970 -4.785 4.513 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 5.695 -6.317 4.259 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 5.808 -5.345 2.872 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.894 -5.119 4.157 1.00 2.76 H new ATOM 675 N CYS A 49 7.361 0.346 0.618 1.00 0.54 N ATOM 676 CA CYS A 49 7.100 1.364 -0.385 1.00 0.48 C ATOM 677 C CYS A 49 6.077 2.356 0.162 1.00 0.49 C ATOM 678 O CYS A 49 4.909 2.028 0.359 1.00 0.51 O ATOM 679 CB CYS A 49 6.620 0.692 -1.681 1.00 0.45 C ATOM 680 SG CYS A 49 6.281 1.796 -3.081 1.00 0.57 S ATOM 0 H CYS A 49 7.243 -0.611 0.286 1.00 0.54 H new ATOM 0 HA CYS A 49 8.010 1.917 -0.618 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.374 -0.032 -1.991 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.712 0.131 -1.460 1.00 0.45 H new ATOM 0 HG CYS A 49 6.824 2.956 -2.860 1.00 0.57 H new ATOM 685 N GLU A 50 6.552 3.561 0.440 1.00 0.56 N ATOM 686 CA GLU A 50 5.751 4.600 1.067 1.00 0.66 C ATOM 687 C GLU A 50 4.533 4.957 0.229 1.00 0.61 C ATOM 688 O GLU A 50 3.491 5.332 0.762 1.00 0.71 O ATOM 689 CB GLU A 50 6.638 5.817 1.312 1.00 0.83 C ATOM 690 CG GLU A 50 7.751 5.527 2.306 1.00 0.95 C ATOM 691 CD GLU A 50 8.963 6.409 2.121 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.822 7.649 2.240 1.00 1.80 O ATOM 693 OE2 GLU A 50 10.056 5.879 1.835 1.00 1.91 O ATOM 0 H GLU A 50 7.510 3.846 0.235 1.00 0.56 H new ATOM 0 HA GLU A 50 5.367 4.232 2.018 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.073 6.143 0.367 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.028 6.640 1.683 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.367 5.656 3.318 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.052 4.484 2.210 1.00 0.95 H new ATOM 700 N ARG A 51 4.656 4.813 -1.079 1.00 0.56 N ATOM 701 CA ARG A 51 3.530 5.035 -1.971 1.00 0.61 C ATOM 702 C ARG A 51 2.774 3.732 -2.224 1.00 0.53 C ATOM 703 O ARG A 51 2.262 3.493 -3.316 1.00 0.65 O ATOM 704 CB ARG A 51 3.999 5.661 -3.281 1.00 0.74 C ATOM 705 CG ARG A 51 4.681 7.006 -3.087 1.00 0.90 C ATOM 706 CD ARG A 51 3.726 8.045 -2.513 1.00 1.18 C ATOM 707 NE ARG A 51 4.373 9.344 -2.331 1.00 1.63 N ATOM 708 CZ ARG A 51 3.795 10.392 -1.741 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.556 10.298 -1.265 1.00 2.32 N ATOM 710 NH2 ARG A 51 4.459 11.534 -1.622 1.00 3.10 N ATOM 0 H ARG A 51 5.522 4.544 -1.547 1.00 0.56 H new ATOM 0 HA ARG A 51 2.843 5.732 -1.491 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.689 4.978 -3.777 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.143 5.786 -3.944 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.534 6.888 -2.419 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.070 7.358 -4.043 1.00 0.90 H new ATOM 0 HD2 ARG A 51 2.870 8.157 -3.178 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.342 7.694 -1.555 1.00 1.18 H new ATOM 0 HE ARG A 51 5.326 9.456 -2.677 1.00 1.63 H new ATOM 0 HH11 ARG A 51 2.042 9.421 -1.350 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.120 11.103 -0.815 1.00 2.32 H new ATOM 0 HH21 ARG A 51 5.411 11.611 -1.981 1.00 3.10 H new ATOM 0 HH22 ARG A 51 4.018 12.336 -1.171 1.00 3.10 H new ATOM 724 N ARG A 52 2.744 2.880 -1.210 1.00 0.44 N ATOM 725 CA ARG A 52 1.867 1.715 -1.198 1.00 0.47 C ATOM 726 C ARG A 52 0.901 1.819 -0.036 1.00 0.47 C ATOM 727 O ARG A 52 -0.190 1.253 -0.051 1.00 0.63 O ATOM 728 CB ARG A 52 2.671 0.414 -1.111 1.00 0.55 C ATOM 729 CG ARG A 52 3.092 -0.138 -2.463 1.00 0.65 C ATOM 730 CD ARG A 52 1.951 -0.880 -3.146 1.00 0.85 C ATOM 731 NE ARG A 52 0.759 -0.048 -3.315 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.489 -0.500 -3.179 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.714 -1.768 -2.859 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.515 0.320 -3.360 1.00 1.74 N ATOM 0 H ARG A 52 3.323 2.974 -0.376 1.00 0.44 H new ATOM 0 HA ARG A 52 1.307 1.694 -2.133 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.561 0.588 -0.507 1.00 0.55 H new ATOM 0 HB3 ARG A 52 2.075 -0.337 -0.592 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.429 0.679 -3.101 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.939 -0.812 -2.334 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.285 -1.232 -4.122 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.694 -1.762 -2.559 1.00 0.85 H new ATOM 0 HE ARG A 52 0.890 0.936 -3.551 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.070 -2.405 -2.715 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.671 -2.106 -2.757 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.350 1.297 -3.603 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.469 -0.026 -3.256 1.00 1.74 H new ATOM 748 N ARG A 53 1.322 2.568 0.960 1.00 0.47 N ATOM 749 CA ARG A 53 0.493 2.848 2.116 1.00 0.53 C ATOM 750 C ARG A 53 -0.429 4.014 1.804 1.00 0.44 C ATOM 751 O ARG A 53 0.026 5.143 1.612 1.00 0.45 O ATOM 752 CB ARG A 53 1.356 3.161 3.339 1.00 0.68 C ATOM 753 CG ARG A 53 2.272 2.016 3.744 1.00 1.16 C ATOM 754 CD ARG A 53 3.084 2.358 4.981 1.00 1.17 C ATOM 755 NE ARG A 53 2.240 2.566 6.158 1.00 1.68 N ATOM 756 CZ ARG A 53 2.704 2.928 7.353 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.001 3.159 7.522 1.00 1.82 N ATOM 758 NH2 ARG A 53 1.870 3.070 8.377 1.00 2.90 N ATOM 0 H ARG A 53 2.246 3.000 0.993 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.106 1.966 2.346 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.961 4.044 3.131 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.706 3.410 4.178 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.676 1.123 3.935 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.946 1.780 2.920 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.792 1.554 5.182 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.669 3.258 4.792 1.00 1.17 H new ATOM 0 HE ARG A 53 1.235 2.425 6.057 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.643 3.059 6.736 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.355 3.436 8.438 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.872 2.902 8.249 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.227 3.347 9.291 1.00 2.90 H new ATOM 772 N CYS A 54 -1.714 3.717 1.702 1.00 0.46 N ATOM 773 CA CYS A 54 -2.725 4.713 1.395 1.00 0.46 C ATOM 774 C CYS A 54 -2.602 5.938 2.306 1.00 0.52 C ATOM 775 O CYS A 54 -2.595 5.816 3.530 1.00 0.69 O ATOM 776 CB CYS A 54 -4.111 4.086 1.529 1.00 0.59 C ATOM 777 SG CYS A 54 -5.469 5.211 1.154 1.00 0.64 S ATOM 0 H CYS A 54 -2.085 2.776 1.830 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.575 5.053 0.370 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.174 3.224 0.865 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.232 3.714 2.546 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.136 5.976 0.157 1.00 0.64 H new ATOM 782 N LEU A 55 -2.509 7.117 1.696 1.00 0.51 N ATOM 783 CA LEU A 55 -2.381 8.366 2.446 1.00 0.64 C ATOM 784 C LEU A 55 -3.728 8.803 3.017 1.00 0.78 C ATOM 785 O LEU A 55 -3.804 9.727 3.821 1.00 0.97 O ATOM 786 CB LEU A 55 -1.808 9.483 1.557 1.00 0.72 C ATOM 787 CG LEU A 55 -0.369 9.282 1.054 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.542 8.832 2.184 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.319 8.299 -0.108 1.00 1.07 C ATOM 0 H LEU A 55 -2.520 7.235 0.683 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.693 8.184 3.272 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.460 9.600 0.691 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.848 10.419 2.115 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.009 10.244 0.689 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.554 8.697 1.803 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.548 9.588 2.970 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.178 7.889 2.591 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.712 8.180 -0.440 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.710 7.334 0.215 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.923 8.679 -0.932 1.00 1.07 H new ATOM 801 N ARG A 56 -4.786 8.124 2.597 1.00 0.86 N ATOM 802 CA ARG A 56 -6.132 8.418 3.055 1.00 1.10 C ATOM 803 C ARG A 56 -6.877 7.116 3.287 1.00 1.27 C ATOM 804 O ARG A 56 -7.818 6.794 2.558 1.00 1.87 O ATOM 805 CB ARG A 56 -6.888 9.267 2.029 1.00 1.24 C ATOM 806 CG ARG A 56 -6.463 10.726 1.989 1.00 1.28 C ATOM 807 CD ARG A 56 -7.308 11.520 1.005 1.00 1.54 C ATOM 808 NE ARG A 56 -6.969 12.941 1.007 1.00 1.89 N ATOM 809 CZ ARG A 56 -7.667 13.876 0.364 1.00 2.58 C ATOM 810 NH1 ARG A 56 -8.740 13.544 -0.348 1.00 2.98 N ATOM 811 NH2 ARG A 56 -7.296 15.146 0.440 1.00 3.38 N ATOM 0 H ARG A 56 -4.733 7.355 1.929 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.068 8.983 3.985 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.746 8.832 1.040 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.954 9.217 2.249 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.554 11.161 2.984 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.412 10.794 1.707 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.169 11.117 0.002 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -8.362 11.399 1.254 1.00 1.54 H new ATOM 0 HE ARG A 56 -6.147 13.236 1.534 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -9.033 12.569 -0.404 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -9.270 14.265 -0.838 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -6.477 15.406 0.990 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -7.829 15.863 -0.052 1.00 3.38 H new ATOM 825 N ILE A 57 -6.419 6.350 4.268 1.00 1.08 N ATOM 826 CA ILE A 57 -7.019 5.057 4.581 1.00 1.25 C ATOM 827 C ILE A 57 -8.461 5.232 5.045 1.00 1.56 C ATOM 828 O ILE A 57 -8.726 5.479 6.222 1.00 1.90 O ATOM 829 CB ILE A 57 -6.219 4.304 5.668 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.756 4.156 5.246 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.835 2.934 5.924 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.861 3.593 6.327 1.00 2.03 C ATOM 0 H ILE A 57 -5.630 6.602 4.864 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.000 4.465 3.666 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.258 4.883 6.591 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.704 3.508 4.371 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.375 5.131 4.944 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.261 2.415 6.692 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.865 3.055 6.260 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.820 2.351 5.003 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.840 3.518 5.952 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.881 4.251 7.195 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.216 2.603 6.614 1.00 2.03 H new ATOM 844 N VAL A 58 -9.383 5.135 4.105 1.00 1.83 N ATOM 845 CA VAL A 58 -10.792 5.277 4.395 1.00 2.29 C ATOM 846 C VAL A 58 -11.557 4.067 3.867 1.00 2.61 C ATOM 847 O VAL A 58 -11.312 3.600 2.752 1.00 3.10 O ATOM 848 CB VAL A 58 -11.360 6.587 3.793 1.00 2.90 C ATOM 849 CG1 VAL A 58 -11.187 6.625 2.281 1.00 3.34 C ATOM 850 CG2 VAL A 58 -12.818 6.768 4.171 1.00 3.59 C ATOM 0 H VAL A 58 -9.174 4.956 3.123 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.916 5.330 5.477 1.00 2.29 H new ATOM 0 HB VAL A 58 -10.791 7.416 4.214 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -11.596 7.557 1.891 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -10.127 6.563 2.034 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -11.714 5.782 1.833 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -13.194 7.694 3.737 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -13.399 5.927 3.792 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -12.910 6.813 5.256 1.00 3.59 H new ATOM 860 N GLU A 59 -12.453 3.548 4.686 1.00 2.90 N ATOM 861 CA GLU A 59 -13.235 2.379 4.331 1.00 3.62 C ATOM 862 C GLU A 59 -14.663 2.532 4.835 1.00 3.99 C ATOM 863 O GLU A 59 -15.195 1.668 5.539 1.00 4.50 O ATOM 864 CB GLU A 59 -12.581 1.112 4.894 1.00 4.22 C ATOM 865 CG GLU A 59 -12.166 1.217 6.354 1.00 5.05 C ATOM 866 CD GLU A 59 -11.462 -0.029 6.847 1.00 5.92 C ATOM 867 OE1 GLU A 59 -12.155 -0.994 7.236 1.00 6.43 O ATOM 868 OE2 GLU A 59 -10.211 -0.050 6.860 1.00 6.32 O ATOM 0 H GLU A 59 -12.658 3.923 5.612 1.00 2.90 H new ATOM 0 HA GLU A 59 -13.267 2.287 3.245 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -13.276 0.279 4.785 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -11.702 0.874 4.295 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -11.508 2.077 6.480 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -13.049 1.399 6.967 1.00 5.05 H new ATOM 875 N ARG A 60 -15.277 3.649 4.478 1.00 4.20 N ATOM 876 CA ARG A 60 -16.644 3.935 4.886 1.00 4.93 C ATOM 877 C ARG A 60 -17.619 3.147 4.024 1.00 5.45 C ATOM 878 O ARG A 60 -17.369 2.933 2.836 1.00 5.73 O ATOM 879 CB ARG A 60 -16.932 5.433 4.788 1.00 5.41 C ATOM 880 CG ARG A 60 -16.070 6.277 5.712 1.00 5.87 C ATOM 881 CD ARG A 60 -16.355 7.760 5.542 1.00 6.36 C ATOM 882 NE ARG A 60 -15.509 8.589 6.403 1.00 6.75 N ATOM 883 CZ ARG A 60 -15.266 9.881 6.185 1.00 7.45 C ATOM 884 NH1 ARG A 60 -15.785 10.487 5.128 1.00 7.84 N ATOM 885 NH2 ARG A 60 -14.501 10.570 7.024 1.00 8.03 N ATOM 0 H ARG A 60 -14.848 4.375 3.904 1.00 4.20 H new ATOM 0 HA ARG A 60 -16.770 3.632 5.925 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -16.775 5.759 3.760 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -17.982 5.609 5.022 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -16.253 5.987 6.747 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -15.017 6.082 5.507 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -16.197 8.041 4.501 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -17.403 7.955 5.769 1.00 6.36 H new ATOM 0 HE ARG A 60 -15.080 8.151 7.218 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -16.373 9.965 4.478 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -15.597 11.476 4.964 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -14.096 10.110 7.840 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -14.318 11.559 6.853 1.00 8.03 H new ATOM 899 N SER A 61 -18.725 2.726 4.635 1.00 5.94 N ATOM 900 CA SER A 61 -19.706 1.873 3.976 1.00 6.75 C ATOM 901 C SER A 61 -19.054 0.563 3.533 1.00 7.47 C ATOM 902 O SER A 61 -18.776 -0.277 4.415 1.00 7.86 O ATOM 903 CB SER A 61 -20.345 2.604 2.793 1.00 7.03 C ATOM 904 OG SER A 61 -20.924 3.831 3.216 1.00 7.20 O ATOM 905 OXT SER A 61 -18.806 0.379 2.321 1.00 7.87 O ATOM 0 H SER A 61 -18.964 2.967 5.597 1.00 5.94 H new ATOM 0 HA SER A 61 -20.498 1.634 4.685 1.00 6.75 H new ATOM 0 HB2 SER A 61 -19.593 2.795 2.028 1.00 7.03 H new ATOM 0 HB3 SER A 61 -21.109 1.973 2.338 1.00 7.03 H new ATOM 0 HG SER A 61 -21.326 4.285 2.446 1.00 7.20 H new TER 911 SER A 61