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 -34:sc= 0.729 USER MOD Set 1.2: A 30 CYS SG : rot 46:sc= 1.65 USER MOD Set 1.3: A 33 CYS SG : rot -111:sc= 1.88 USER MOD Set 1.4: A 49 CYS SG : rot 29:sc= 0.712 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= -1.75! USER MOD Set 2.2: A 18 CYS SG : rot 166:sc= 0.576 USER MOD Set 2.3: A 21 CYS SG : rot -171:sc= -0.359 USER MOD Set 2.4: A 54 CYS SG : rot 119:sc= -4.18! USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0967 (180deg=0) USER MOD Single : A 5 SER OG : rot -115:sc= 1.21 USER MOD Single : A 7 GLN : amide:sc= -0.903 K(o=-0.9,f=0) USER MOD Single : A 9 MET CE :methyl 175:sc= 0 (180deg=-0.031) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 0.602 (180deg=0.309) USER MOD Single : A 22 GLN : amide:sc= 1.17 K(o=1.2,f=-0.34) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00471 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -1.02! K(o=-1!,f=-0.038) USER MOD Single : A 39 HIS : no HD1:sc= -1.01 X(o=-1,f=-0.97) USER MOD Single : A 43 SER OG : rot 38:sc= 0.477 USER MOD Single : A 47 CYS SG : rot -150:sc= -0.439 USER MOD Single : A 48 LYS NZ :NH3+ -179:sc= 1.24 (180deg=1.22) USER MOD Single : A 61 SER OG : rot 81:sc= 0.602 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.039 -3.370 4.034 1.00 17.98 N ATOM 2 CA GLY A 1 -25.735 -2.441 5.147 1.00 17.73 C ATOM 3 C GLY A 1 -24.532 -1.571 4.850 1.00 17.26 C ATOM 4 O GLY A 1 -23.910 -1.713 3.799 1.00 17.17 O ATOM 0 H1 GLY A 1 -26.963 -3.128 3.622 1.00 17.98 H new ATOM 0 H2 GLY A 1 -25.303 -3.290 3.304 1.00 17.98 H new ATOM 0 H3 GLY A 1 -26.065 -4.346 4.393 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -26.602 -1.808 5.337 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -25.552 -3.013 6.057 1.00 17.73 H new ATOM 10 N PRO A 2 -24.172 -0.661 5.765 1.00 17.10 N ATOM 11 CA PRO A 2 -23.033 0.238 5.579 1.00 16.81 C ATOM 12 C PRO A 2 -21.699 -0.426 5.929 1.00 16.40 C ATOM 13 O PRO A 2 -20.977 0.034 6.815 1.00 16.23 O ATOM 14 CB PRO A 2 -23.344 1.374 6.548 1.00 16.96 C ATOM 15 CG PRO A 2 -24.101 0.729 7.660 1.00 17.19 C ATOM 16 CD PRO A 2 -24.857 -0.426 7.051 1.00 17.34 C ATOM 0 HA PRO A 2 -22.917 0.555 4.543 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -22.431 1.845 6.912 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -23.935 2.154 6.067 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -23.423 0.381 8.440 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -24.785 1.438 8.126 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -24.821 -1.308 7.690 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -25.909 -0.182 6.904 1.00 17.34 H new ATOM 24 N LEU A 3 -21.372 -1.503 5.228 1.00 16.40 N ATOM 25 CA LEU A 3 -20.135 -2.234 5.478 1.00 16.19 C ATOM 26 C LEU A 3 -19.535 -2.716 4.163 1.00 15.68 C ATOM 27 O LEU A 3 -20.031 -2.376 3.087 1.00 15.79 O ATOM 28 CB LEU A 3 -20.380 -3.437 6.404 1.00 16.65 C ATOM 29 CG LEU A 3 -21.029 -4.665 5.748 1.00 17.01 C ATOM 30 CD1 LEU A 3 -20.924 -5.877 6.660 1.00 17.40 C ATOM 31 CD2 LEU A 3 -22.485 -4.398 5.405 1.00 17.47 C ATOM 0 H LEU A 3 -21.947 -1.891 4.480 1.00 16.40 H new ATOM 0 HA LEU A 3 -19.438 -1.555 5.969 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -19.426 -3.740 6.834 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -21.013 -3.113 7.230 1.00 16.65 H new ATOM 0 HG LEU A 3 -20.490 -4.871 4.823 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -21.389 -6.737 6.178 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -19.874 -6.095 6.856 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -21.433 -5.669 7.601 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -22.918 -5.285 4.942 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -23.035 -4.158 6.315 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -22.548 -3.559 4.712 1.00 17.47 H new ATOM 43 N GLY A 4 -18.472 -3.505 4.251 1.00 15.28 N ATOM 44 CA GLY A 4 -17.869 -4.072 3.059 1.00 14.93 C ATOM 45 C GLY A 4 -16.467 -3.559 2.821 1.00 14.11 C ATOM 46 O GLY A 4 -15.764 -4.034 1.928 1.00 13.97 O ATOM 0 H GLY A 4 -18.016 -3.763 5.126 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -17.845 -5.158 3.149 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -18.490 -3.838 2.195 1.00 14.93 H new ATOM 50 N SER A 5 -16.057 -2.590 3.622 1.00 13.75 N ATOM 51 CA SER A 5 -14.740 -1.994 3.488 1.00 13.10 C ATOM 52 C SER A 5 -14.301 -1.420 4.831 1.00 12.39 C ATOM 53 O SER A 5 -14.091 -0.216 4.977 1.00 12.20 O ATOM 54 CB SER A 5 -14.767 -0.905 2.413 1.00 13.37 C ATOM 55 OG SER A 5 -13.472 -0.662 1.895 1.00 13.77 O ATOM 0 H SER A 5 -16.621 -2.198 4.376 1.00 13.75 H new ATOM 0 HA SER A 5 -14.023 -2.756 3.184 1.00 13.10 H new ATOM 0 HB2 SER A 5 -15.434 -1.205 1.605 1.00 13.37 H new ATOM 0 HB3 SER A 5 -15.171 0.015 2.835 1.00 13.37 H new ATOM 0 HG SER A 5 -13.193 0.248 2.126 1.00 13.77 H new ATOM 61 N GLU A 6 -14.190 -2.296 5.816 1.00 12.18 N ATOM 62 CA GLU A 6 -13.865 -1.889 7.171 1.00 11.72 C ATOM 63 C GLU A 6 -12.657 -2.662 7.697 1.00 10.78 C ATOM 64 O GLU A 6 -12.464 -3.826 7.346 1.00 10.60 O ATOM 65 CB GLU A 6 -15.073 -2.107 8.093 1.00 12.11 C ATOM 66 CG GLU A 6 -15.502 -3.567 8.249 1.00 12.47 C ATOM 67 CD GLU A 6 -16.062 -4.179 6.974 1.00 12.75 C ATOM 68 OE1 GLU A 6 -17.270 -4.015 6.709 1.00 12.91 O ATOM 69 OE2 GLU A 6 -15.298 -4.844 6.237 1.00 12.98 O ATOM 0 H GLU A 6 -14.322 -3.301 5.700 1.00 12.18 H new ATOM 0 HA GLU A 6 -13.614 -0.828 7.158 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -14.838 -1.704 9.078 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -15.916 -1.534 7.707 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -14.645 -4.155 8.578 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -16.255 -3.633 9.035 1.00 12.47 H new ATOM 76 N GLN A 7 -11.858 -2.006 8.536 1.00 10.39 N ATOM 77 CA GLN A 7 -10.678 -2.620 9.148 1.00 9.65 C ATOM 78 C GLN A 7 -9.747 -3.205 8.089 1.00 9.04 C ATOM 79 O GLN A 7 -9.641 -4.427 7.946 1.00 9.07 O ATOM 80 CB GLN A 7 -11.086 -3.703 10.155 1.00 9.91 C ATOM 81 CG GLN A 7 -11.990 -3.194 11.267 1.00 10.36 C ATOM 82 CD GLN A 7 -12.376 -4.275 12.261 1.00 10.71 C ATOM 83 OE1 GLN A 7 -13.467 -4.245 12.832 1.00 10.95 O ATOM 84 NE2 GLN A 7 -11.488 -5.232 12.485 1.00 10.97 N ATOM 0 H GLN A 7 -12.009 -1.035 8.811 1.00 10.39 H new ATOM 0 HA GLN A 7 -10.138 -1.837 9.680 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -11.595 -4.507 9.624 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -10.187 -4.133 10.597 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -11.486 -2.385 11.796 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -12.894 -2.772 10.828 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -10.594 -5.224 11.993 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -11.698 -5.977 13.149 1.00 10.97 H new ATOM 93 N ARG A 8 -9.083 -2.316 7.349 1.00 8.75 N ATOM 94 CA ARG A 8 -8.144 -2.703 6.291 1.00 8.41 C ATOM 95 C ARG A 8 -8.863 -3.380 5.125 1.00 7.82 C ATOM 96 O ARG A 8 -10.091 -3.489 5.117 1.00 7.93 O ATOM 97 CB ARG A 8 -7.041 -3.622 6.836 1.00 8.81 C ATOM 98 CG ARG A 8 -6.152 -2.964 7.878 1.00 9.15 C ATOM 99 CD ARG A 8 -5.325 -1.830 7.291 1.00 9.67 C ATOM 100 NE ARG A 8 -4.502 -1.179 8.310 1.00 10.26 N ATOM 101 CZ ARG A 8 -3.555 -0.280 8.052 1.00 10.93 C ATOM 102 NH1 ARG A 8 -3.273 0.066 6.802 1.00 11.11 N ATOM 103 NH2 ARG A 8 -2.876 0.265 9.050 1.00 11.60 N ATOM 0 H ARG A 8 -9.180 -1.307 7.465 1.00 8.75 H new ATOM 0 HA ARG A 8 -7.682 -1.787 5.922 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -7.502 -4.508 7.273 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -6.421 -3.962 6.006 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -6.769 -2.579 8.690 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -5.487 -3.711 8.310 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -4.685 -2.218 6.499 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -5.987 -1.095 6.834 1.00 9.67 H new ATOM 0 HE ARG A 8 -4.665 -1.431 9.285 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -3.784 -0.358 6.028 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -2.545 0.756 6.616 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -3.079 -0.005 10.012 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -2.150 0.954 8.856 1.00 11.60 H new ATOM 117 N MET A 9 -8.075 -3.830 4.149 1.00 7.48 N ATOM 118 CA MET A 9 -8.594 -4.432 2.921 1.00 7.21 C ATOM 119 C MET A 9 -9.552 -3.471 2.227 1.00 6.19 C ATOM 120 O MET A 9 -10.728 -3.767 2.016 1.00 6.29 O ATOM 121 CB MET A 9 -9.273 -5.779 3.203 1.00 8.00 C ATOM 122 CG MET A 9 -9.662 -6.543 1.942 1.00 8.69 C ATOM 123 SD MET A 9 -8.262 -6.804 0.832 1.00 9.57 S ATOM 124 CE MET A 9 -9.060 -7.670 -0.518 1.00 10.21 C ATOM 0 H MET A 9 -7.057 -3.787 4.188 1.00 7.48 H new ATOM 0 HA MET A 9 -7.753 -4.625 2.254 1.00 7.21 H new ATOM 0 HB2 MET A 9 -8.602 -6.397 3.799 1.00 8.00 H new ATOM 0 HB3 MET A 9 -10.166 -5.607 3.804 1.00 8.00 H new ATOM 0 HG2 MET A 9 -10.085 -7.508 2.222 1.00 8.69 H new ATOM 0 HG3 MET A 9 -10.442 -5.994 1.415 1.00 8.69 H new ATOM 0 HE1 MET A 9 -8.344 -7.824 -1.325 1.00 10.21 H new ATOM 0 HE2 MET A 9 -9.423 -8.636 -0.167 1.00 10.21 H new ATOM 0 HE3 MET A 9 -9.899 -7.078 -0.885 1.00 10.21 H new ATOM 134 N PHE A 10 -9.032 -2.303 1.888 1.00 5.50 N ATOM 135 CA PHE A 10 -9.821 -1.278 1.224 1.00 4.63 C ATOM 136 C PHE A 10 -9.931 -1.595 -0.259 1.00 4.67 C ATOM 137 O PHE A 10 -9.056 -1.223 -1.048 1.00 4.98 O ATOM 138 CB PHE A 10 -9.181 0.095 1.435 1.00 4.51 C ATOM 139 CG PHE A 10 -8.813 0.357 2.868 1.00 4.90 C ATOM 140 CD1 PHE A 10 -9.794 0.532 3.830 1.00 5.56 C ATOM 141 CD2 PHE A 10 -7.482 0.412 3.254 1.00 5.06 C ATOM 142 CE1 PHE A 10 -9.454 0.756 5.152 1.00 6.28 C ATOM 143 CE2 PHE A 10 -7.138 0.633 4.574 1.00 5.85 C ATOM 144 CZ PHE A 10 -8.123 0.808 5.523 1.00 6.41 C ATOM 0 H PHE A 10 -8.062 -2.040 2.063 1.00 5.50 H new ATOM 0 HA PHE A 10 -10.823 -1.260 1.653 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -8.287 0.172 0.816 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -9.871 0.867 1.096 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -10.835 0.493 3.545 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -6.706 0.281 2.515 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -10.227 0.890 5.894 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -6.098 0.669 4.862 1.00 5.85 H new ATOM 0 HZ PHE A 10 -7.855 0.985 6.554 1.00 6.41 H new ATOM 154 N LYS A 11 -11.001 -2.307 -0.613 1.00 4.87 N ATOM 155 CA LYS A 11 -11.241 -2.796 -1.971 1.00 5.41 C ATOM 156 C LYS A 11 -10.212 -3.861 -2.337 1.00 5.00 C ATOM 157 O LYS A 11 -10.509 -5.056 -2.334 1.00 5.52 O ATOM 158 CB LYS A 11 -11.213 -1.653 -2.994 1.00 6.37 C ATOM 159 CG LYS A 11 -11.816 -2.026 -4.342 1.00 7.03 C ATOM 160 CD LYS A 11 -11.493 -0.997 -5.417 1.00 8.06 C ATOM 161 CE LYS A 11 -11.824 0.421 -4.976 1.00 8.85 C ATOM 162 NZ LYS A 11 -13.260 0.593 -4.635 1.00 9.52 N ATOM 0 H LYS A 11 -11.736 -2.564 0.045 1.00 4.87 H new ATOM 0 HA LYS A 11 -12.237 -3.239 -1.996 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -11.754 -0.799 -2.587 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -10.181 -1.335 -3.143 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -11.440 -3.002 -4.650 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -12.897 -2.118 -4.242 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -10.435 -1.059 -5.670 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -12.051 -1.233 -6.323 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -11.215 0.679 -4.110 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -11.558 1.117 -5.772 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -13.390 1.489 -4.123 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -13.825 0.608 -5.508 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -13.571 -0.197 -4.035 1.00 9.52 H new ATOM 176 N ARG A 12 -8.999 -3.414 -2.623 1.00 4.45 N ATOM 177 CA ARG A 12 -7.887 -4.295 -2.952 1.00 4.48 C ATOM 178 C ARG A 12 -6.609 -3.695 -2.387 1.00 3.77 C ATOM 179 O ARG A 12 -5.581 -3.644 -3.059 1.00 4.21 O ATOM 180 CB ARG A 12 -7.750 -4.465 -4.469 1.00 5.12 C ATOM 181 CG ARG A 12 -8.965 -5.088 -5.135 1.00 5.85 C ATOM 182 CD ARG A 12 -8.791 -5.182 -6.641 1.00 6.62 C ATOM 183 NE ARG A 12 -9.975 -5.738 -7.292 1.00 7.28 N ATOM 184 CZ ARG A 12 -10.173 -5.725 -8.608 1.00 8.13 C ATOM 185 NH1 ARG A 12 -9.269 -5.185 -9.415 1.00 8.44 N ATOM 186 NH2 ARG A 12 -11.277 -6.255 -9.118 1.00 8.89 N ATOM 0 H ARG A 12 -8.756 -2.423 -2.634 1.00 4.45 H new ATOM 0 HA ARG A 12 -8.071 -5.278 -2.518 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -7.563 -3.489 -4.918 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -6.877 -5.084 -4.677 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -9.135 -6.084 -4.725 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -9.850 -4.494 -4.907 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -8.586 -4.191 -7.045 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -7.926 -5.804 -6.868 1.00 6.62 H new ATOM 0 HE ARG A 12 -10.692 -6.161 -6.703 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -8.418 -4.778 -9.027 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -9.425 -5.177 -10.423 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -11.974 -6.672 -8.502 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -11.429 -6.245 -10.127 1.00 8.89 H new ATOM 200 N VAL A 13 -6.701 -3.225 -1.142 1.00 3.08 N ATOM 201 CA VAL A 13 -5.613 -2.489 -0.497 1.00 2.79 C ATOM 202 C VAL A 13 -5.319 -1.220 -1.303 1.00 2.20 C ATOM 203 O VAL A 13 -4.172 -0.792 -1.463 1.00 2.68 O ATOM 204 CB VAL A 13 -4.329 -3.349 -0.342 1.00 3.52 C ATOM 205 CG1 VAL A 13 -3.340 -2.688 0.610 1.00 4.24 C ATOM 206 CG2 VAL A 13 -4.672 -4.751 0.141 1.00 4.07 C ATOM 0 H VAL A 13 -7.527 -3.343 -0.555 1.00 3.08 H new ATOM 0 HA VAL A 13 -5.933 -2.224 0.511 1.00 2.79 H new ATOM 0 HB VAL A 13 -3.860 -3.426 -1.323 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -2.450 -3.311 0.700 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -3.060 -1.709 0.221 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -3.802 -2.570 1.590 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -3.757 -5.335 0.242 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -5.173 -4.691 1.107 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -5.332 -5.233 -0.580 1.00 4.07 H new ATOM 216 N GLY A 14 -6.386 -0.623 -1.814 1.00 1.80 N ATOM 217 CA GLY A 14 -6.261 0.553 -2.640 1.00 1.77 C ATOM 218 C GLY A 14 -7.597 0.990 -3.201 1.00 1.79 C ATOM 219 O GLY A 14 -8.280 0.216 -3.867 1.00 2.15 O ATOM 0 H GLY A 14 -7.345 -0.939 -1.667 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -5.830 1.365 -2.054 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -5.571 0.350 -3.459 1.00 1.77 H new ATOM 223 N CYS A 15 -7.974 2.227 -2.908 1.00 1.51 N ATOM 224 CA CYS A 15 -9.231 2.798 -3.392 1.00 1.58 C ATOM 225 C CYS A 15 -9.220 2.972 -4.913 1.00 1.54 C ATOM 226 O CYS A 15 -10.266 3.141 -5.533 1.00 1.81 O ATOM 227 CB CYS A 15 -9.463 4.154 -2.731 1.00 1.49 C ATOM 228 SG CYS A 15 -8.945 4.216 -1.003 1.00 1.54 S ATOM 0 H CYS A 15 -7.423 2.863 -2.331 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.035 2.109 -3.134 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -8.924 4.918 -3.291 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -10.523 4.402 -2.793 1.00 1.49 H new ATOM 0 HG CYS A 15 -9.176 5.402 -0.523 1.00 1.54 H new ATOM 233 N GLY A 16 -8.028 2.941 -5.502 1.00 1.34 N ATOM 234 CA GLY A 16 -7.888 3.180 -6.928 1.00 1.36 C ATOM 235 C GLY A 16 -7.921 4.656 -7.274 1.00 1.23 C ATOM 236 O GLY A 16 -7.696 5.037 -8.422 1.00 1.31 O ATOM 0 H GLY A 16 -7.152 2.754 -5.014 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -6.949 2.749 -7.275 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -8.689 2.667 -7.460 1.00 1.36 H new ATOM 240 N GLU A 17 -8.182 5.489 -6.276 1.00 1.13 N ATOM 241 CA GLU A 17 -8.292 6.928 -6.487 1.00 1.11 C ATOM 242 C GLU A 17 -7.041 7.651 -6.002 1.00 0.93 C ATOM 243 O GLU A 17 -6.484 8.485 -6.710 1.00 0.95 O ATOM 244 CB GLU A 17 -9.515 7.478 -5.754 1.00 1.32 C ATOM 245 CG GLU A 17 -10.825 6.842 -6.185 1.00 1.55 C ATOM 246 CD GLU A 17 -11.068 6.958 -7.674 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.187 8.095 -8.176 1.00 2.12 O ATOM 248 OE2 GLU A 17 -11.152 5.912 -8.350 1.00 2.66 O ATOM 0 H GLU A 17 -8.322 5.193 -5.310 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.401 7.101 -7.558 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.383 7.326 -4.683 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.573 8.554 -5.919 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.824 5.789 -5.902 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.648 7.315 -5.649 1.00 1.55 H new ATOM 255 N CYS A 18 -6.583 7.302 -4.807 1.00 0.84 N ATOM 256 CA CYS A 18 -5.447 7.979 -4.195 1.00 0.76 C ATOM 257 C CYS A 18 -4.154 7.567 -4.883 1.00 0.59 C ATOM 258 O CYS A 18 -4.084 6.469 -5.425 1.00 0.55 O ATOM 259 CB CYS A 18 -5.372 7.613 -2.714 1.00 0.84 C ATOM 260 SG CYS A 18 -6.982 7.276 -1.968 1.00 1.26 S ATOM 0 H CYS A 18 -6.981 6.553 -4.241 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.579 9.056 -4.303 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.736 6.735 -2.597 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.893 8.428 -2.171 1.00 0.84 H new ATOM 0 HG CYS A 18 -6.814 6.695 -0.817 1.00 1.26 H new ATOM 265 N ALA A 19 -3.154 8.445 -4.864 1.00 0.62 N ATOM 266 CA ALA A 19 -1.864 8.179 -5.505 1.00 0.59 C ATOM 267 C ALA A 19 -1.350 6.778 -5.184 1.00 0.46 C ATOM 268 O ALA A 19 -1.233 5.934 -6.069 1.00 0.49 O ATOM 269 CB ALA A 19 -0.845 9.227 -5.085 1.00 0.74 C ATOM 0 H ALA A 19 -3.212 9.355 -4.408 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.011 8.234 -6.584 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.110 9.020 -5.567 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.195 10.215 -5.383 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.719 9.198 -4.003 1.00 0.74 H new ATOM 275 N ALA A 20 -1.073 6.534 -3.908 1.00 0.37 N ATOM 276 CA ALA A 20 -0.596 5.233 -3.445 1.00 0.32 C ATOM 277 C ALA A 20 -1.601 4.118 -3.732 1.00 0.29 C ATOM 278 O ALA A 20 -1.239 2.948 -3.835 1.00 0.35 O ATOM 279 CB ALA A 20 -0.308 5.297 -1.958 1.00 0.36 C ATOM 0 H ALA A 20 -1.172 7.228 -3.167 1.00 0.37 H new ATOM 0 HA ALA A 20 0.317 4.999 -3.993 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.048 4.326 -1.614 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.455 6.051 -1.767 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.220 5.560 -1.422 1.00 0.36 H new ATOM 285 N CYS A 21 -2.870 4.483 -3.827 1.00 0.32 N ATOM 286 CA CYS A 21 -3.922 3.523 -4.121 1.00 0.42 C ATOM 287 C CYS A 21 -4.021 3.226 -5.616 1.00 0.47 C ATOM 288 O CYS A 21 -4.752 2.327 -6.026 1.00 0.59 O ATOM 289 CB CYS A 21 -5.249 4.012 -3.553 1.00 0.53 C ATOM 290 SG CYS A 21 -5.290 3.918 -1.752 1.00 0.64 S ATOM 0 H CYS A 21 -3.197 5.441 -3.704 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.668 2.580 -3.637 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.420 5.042 -3.866 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.062 3.415 -3.966 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.497 4.159 -1.332 1.00 0.64 H new ATOM 295 N GLN A 22 -3.312 4.003 -6.420 1.00 0.49 N ATOM 296 CA GLN A 22 -3.160 3.713 -7.840 1.00 0.62 C ATOM 297 C GLN A 22 -1.962 2.797 -8.022 1.00 0.56 C ATOM 298 O GLN A 22 -1.900 1.985 -8.947 1.00 0.63 O ATOM 299 CB GLN A 22 -2.956 5.007 -8.634 1.00 0.78 C ATOM 300 CG GLN A 22 -4.138 5.962 -8.564 1.00 0.91 C ATOM 301 CD GLN A 22 -3.822 7.325 -9.151 1.00 1.45 C ATOM 302 OE1 GLN A 22 -2.991 7.457 -10.050 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.488 8.355 -8.649 1.00 1.87 N ATOM 0 H GLN A 22 -2.829 4.846 -6.111 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.062 3.227 -8.211 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.067 5.515 -8.260 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.765 4.756 -9.677 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.983 5.528 -9.098 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.444 6.080 -7.525 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.169 8.208 -7.904 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.319 9.295 -9.007 1.00 1.87 H new ATOM 312 N VAL A 23 -1.026 2.942 -7.102 1.00 0.48 N ATOM 313 CA VAL A 23 0.190 2.156 -7.079 1.00 0.48 C ATOM 314 C VAL A 23 -0.098 0.756 -6.537 1.00 0.49 C ATOM 315 O VAL A 23 -0.941 0.589 -5.656 1.00 0.85 O ATOM 316 CB VAL A 23 1.242 2.861 -6.198 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.587 2.168 -6.264 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.375 4.317 -6.609 1.00 0.55 C ATOM 0 H VAL A 23 -1.092 3.618 -6.341 1.00 0.48 H new ATOM 0 HA VAL A 23 0.576 2.062 -8.094 1.00 0.48 H new ATOM 0 HB VAL A 23 0.899 2.810 -5.165 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.300 2.695 -5.630 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.484 1.140 -5.917 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.947 2.169 -7.293 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.120 4.806 -5.981 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.686 4.374 -7.652 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.414 4.818 -6.489 1.00 0.55 H new ATOM 328 N THR A 24 0.577 -0.242 -7.079 1.00 0.51 N ATOM 329 CA THR A 24 0.384 -1.619 -6.649 1.00 0.58 C ATOM 330 C THR A 24 1.722 -2.272 -6.292 1.00 0.54 C ATOM 331 O THR A 24 1.775 -3.230 -5.517 1.00 0.65 O ATOM 332 CB THR A 24 -0.313 -2.442 -7.750 1.00 0.73 C ATOM 333 OG1 THR A 24 -1.379 -1.673 -8.328 1.00 1.46 O ATOM 334 CG2 THR A 24 -0.878 -3.739 -7.189 1.00 1.29 C ATOM 0 H THR A 24 1.267 -0.126 -7.821 1.00 0.51 H new ATOM 0 HA THR A 24 -0.249 -1.603 -5.762 1.00 0.58 H new ATOM 0 HB THR A 24 0.428 -2.685 -8.512 1.00 0.73 H new ATOM 0 HG1 THR A 24 -1.819 -2.198 -9.029 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.364 -4.300 -7.987 1.00 1.29 H new ATOM 0 HG22 THR A 24 -0.069 -4.336 -6.767 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.606 -3.512 -6.410 1.00 1.29 H new ATOM 342 N GLU A 25 2.802 -1.748 -6.857 1.00 0.52 N ATOM 343 CA GLU A 25 4.134 -2.277 -6.598 1.00 0.58 C ATOM 344 C GLU A 25 5.023 -1.206 -5.986 1.00 0.53 C ATOM 345 O GLU A 25 4.578 -0.090 -5.722 1.00 0.61 O ATOM 346 CB GLU A 25 4.776 -2.791 -7.888 1.00 0.75 C ATOM 347 CG GLU A 25 4.003 -3.911 -8.560 1.00 0.99 C ATOM 348 CD GLU A 25 4.780 -4.553 -9.689 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.893 -3.937 -10.770 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.279 -5.681 -9.502 1.00 1.72 O ATOM 0 H GLU A 25 2.781 -0.956 -7.499 1.00 0.52 H new ATOM 0 HA GLU A 25 4.032 -3.106 -5.897 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.875 -1.961 -8.588 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.784 -3.142 -7.665 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.751 -4.670 -7.819 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.063 -3.518 -8.947 1.00 0.99 H new ATOM 357 N ASP A 26 6.274 -1.559 -5.745 1.00 0.52 N ATOM 358 CA ASP A 26 7.260 -0.591 -5.289 1.00 0.58 C ATOM 359 C ASP A 26 7.500 0.462 -6.365 1.00 0.47 C ATOM 360 O ASP A 26 7.933 0.154 -7.473 1.00 0.51 O ATOM 361 CB ASP A 26 8.575 -1.277 -4.896 1.00 0.76 C ATOM 362 CG ASP A 26 9.088 -2.251 -5.937 1.00 0.85 C ATOM 363 OD1 ASP A 26 9.834 -1.831 -6.841 1.00 1.08 O ATOM 364 OD2 ASP A 26 8.767 -3.452 -5.836 1.00 0.86 O ATOM 0 H ASP A 26 6.632 -2.508 -5.857 1.00 0.52 H new ATOM 0 HA ASP A 26 6.867 -0.099 -4.399 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.334 -0.515 -4.719 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.431 -1.807 -3.955 1.00 0.76 H new ATOM 369 N CYS A 27 7.175 1.707 -6.032 1.00 0.45 N ATOM 370 CA CYS A 27 7.279 2.813 -6.974 1.00 0.51 C ATOM 371 C CYS A 27 8.711 3.012 -7.483 1.00 0.52 C ATOM 372 O CYS A 27 8.921 3.533 -8.577 1.00 0.64 O ATOM 373 CB CYS A 27 6.778 4.107 -6.328 1.00 0.60 C ATOM 374 SG CYS A 27 7.961 4.883 -5.195 1.00 0.99 S ATOM 0 H CYS A 27 6.835 1.975 -5.109 1.00 0.45 H new ATOM 0 HA CYS A 27 6.655 2.562 -7.832 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.527 4.818 -7.115 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.858 3.895 -5.784 1.00 0.60 H new ATOM 0 HG CYS A 27 8.643 3.962 -4.582 1.00 0.99 H new ATOM 379 N GLY A 28 9.690 2.599 -6.679 1.00 0.47 N ATOM 380 CA GLY A 28 11.082 2.774 -7.050 1.00 0.61 C ATOM 381 C GLY A 28 11.613 4.161 -6.726 1.00 0.70 C ATOM 382 O GLY A 28 12.660 4.559 -7.231 1.00 0.88 O ATOM 0 H GLY A 28 9.542 2.146 -5.777 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.687 2.029 -6.532 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.194 2.589 -8.118 1.00 0.61 H new ATOM 386 N ALA A 29 10.892 4.904 -5.891 1.00 0.65 N ATOM 387 CA ALA A 29 11.320 6.250 -5.518 1.00 0.81 C ATOM 388 C ALA A 29 11.472 6.427 -4.004 1.00 0.73 C ATOM 389 O ALA A 29 11.885 7.489 -3.544 1.00 0.96 O ATOM 390 CB ALA A 29 10.351 7.282 -6.072 1.00 1.05 C ATOM 0 H ALA A 29 10.017 4.601 -5.463 1.00 0.65 H new ATOM 0 HA ALA A 29 12.307 6.401 -5.956 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.681 8.281 -5.787 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.321 7.206 -7.159 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.355 7.100 -5.668 1.00 1.05 H new ATOM 396 N CYS A 30 11.145 5.404 -3.218 1.00 0.53 N ATOM 397 CA CYS A 30 11.344 5.494 -1.777 1.00 0.54 C ATOM 398 C CYS A 30 12.660 4.836 -1.436 1.00 0.47 C ATOM 399 O CYS A 30 12.948 3.747 -1.931 1.00 0.45 O ATOM 400 CB CYS A 30 10.242 4.775 -0.994 1.00 0.67 C ATOM 401 SG CYS A 30 8.564 5.088 -1.559 1.00 0.78 S ATOM 0 H CYS A 30 10.750 4.523 -3.546 1.00 0.53 H new ATOM 0 HA CYS A 30 11.328 6.549 -1.503 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.428 3.702 -1.040 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.315 5.067 0.054 1.00 0.67 H new ATOM 0 HG CYS A 30 8.520 5.002 -2.855 1.00 0.78 H new ATOM 406 N SER A 31 13.449 5.490 -0.594 1.00 0.63 N ATOM 407 CA SER A 31 14.688 4.913 -0.087 1.00 0.74 C ATOM 408 C SER A 31 14.435 3.514 0.476 1.00 0.66 C ATOM 409 O SER A 31 15.321 2.661 0.482 1.00 0.74 O ATOM 410 CB SER A 31 15.272 5.825 0.991 1.00 1.00 C ATOM 411 OG SER A 31 15.355 7.164 0.524 1.00 1.64 O ATOM 0 H SER A 31 13.251 6.428 -0.245 1.00 0.63 H new ATOM 0 HA SER A 31 15.402 4.825 -0.906 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.650 5.784 1.885 1.00 1.00 H new ATOM 0 HB3 SER A 31 16.263 5.472 1.276 1.00 1.00 H new ATOM 0 HG SER A 31 15.729 7.733 1.228 1.00 1.64 H new ATOM 417 N THR A 32 13.205 3.297 0.932 1.00 0.59 N ATOM 418 CA THR A 32 12.789 2.018 1.471 1.00 0.62 C ATOM 419 C THR A 32 12.487 1.003 0.359 1.00 0.56 C ATOM 420 O THR A 32 13.042 -0.093 0.353 1.00 0.69 O ATOM 421 CB THR A 32 11.543 2.201 2.354 1.00 0.69 C ATOM 422 OG1 THR A 32 11.701 3.379 3.155 1.00 1.07 O ATOM 423 CG2 THR A 32 11.331 0.998 3.258 1.00 0.90 C ATOM 0 H THR A 32 12.473 4.007 0.936 1.00 0.59 H new ATOM 0 HA THR A 32 13.613 1.628 2.069 1.00 0.62 H new ATOM 0 HB THR A 32 10.671 2.300 1.707 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.908 3.500 3.718 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.443 1.155 3.871 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.198 0.104 2.649 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.200 0.871 3.904 1.00 0.90 H new ATOM 431 N CYS A 33 11.616 1.360 -0.592 1.00 0.43 N ATOM 432 CA CYS A 33 11.224 0.411 -1.636 1.00 0.53 C ATOM 433 C CYS A 33 12.375 0.144 -2.612 1.00 0.58 C ATOM 434 O CYS A 33 12.334 -0.813 -3.387 1.00 0.70 O ATOM 435 CB CYS A 33 9.938 0.856 -2.370 1.00 0.63 C ATOM 436 SG CYS A 33 10.073 2.300 -3.462 1.00 0.62 S ATOM 0 H CYS A 33 11.178 2.279 -0.660 1.00 0.43 H new ATOM 0 HA CYS A 33 10.992 -0.533 -1.142 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.577 0.015 -2.963 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.176 1.068 -1.620 1.00 0.63 H new ATOM 0 HG CYS A 33 9.415 3.296 -2.948 1.00 0.62 H new ATOM 441 N LEU A 34 13.406 0.985 -2.556 1.00 0.55 N ATOM 442 CA LEU A 34 14.615 0.785 -3.355 1.00 0.69 C ATOM 443 C LEU A 34 15.498 -0.310 -2.759 1.00 0.81 C ATOM 444 O LEU A 34 16.457 -0.761 -3.387 1.00 0.97 O ATOM 445 CB LEU A 34 15.410 2.090 -3.461 1.00 0.69 C ATOM 446 CG LEU A 34 14.763 3.179 -4.317 1.00 0.78 C ATOM 447 CD1 LEU A 34 15.548 4.478 -4.213 1.00 1.09 C ATOM 448 CD2 LEU A 34 14.676 2.732 -5.766 1.00 1.14 C ATOM 0 H LEU A 34 13.429 1.815 -1.963 1.00 0.55 H new ATOM 0 HA LEU A 34 14.304 0.472 -4.352 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.566 2.484 -2.457 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.394 1.865 -3.871 1.00 0.69 H new ATOM 0 HG LEU A 34 13.754 3.354 -3.944 1.00 0.78 H new ATOM 0 HD11 LEU A 34 15.072 5.241 -4.829 1.00 1.09 H new ATOM 0 HD12 LEU A 34 15.567 4.810 -3.175 1.00 1.09 H new ATOM 0 HD13 LEU A 34 16.568 4.315 -4.561 1.00 1.09 H new ATOM 0 HD21 LEU A 34 14.213 3.518 -6.362 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.678 2.531 -6.146 1.00 1.14 H new ATOM 0 HD23 LEU A 34 14.075 1.825 -5.832 1.00 1.14 H new ATOM 460 N LEU A 35 15.179 -0.734 -1.542 1.00 0.82 N ATOM 461 CA LEU A 35 15.947 -1.774 -0.872 1.00 1.01 C ATOM 462 C LEU A 35 15.555 -3.149 -1.395 1.00 1.17 C ATOM 463 O LEU A 35 16.375 -4.067 -1.383 1.00 1.41 O ATOM 464 CB LEU A 35 15.726 -1.712 0.642 1.00 1.08 C ATOM 465 CG LEU A 35 16.139 -0.401 1.312 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.825 -0.443 2.798 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.618 -0.122 1.088 1.00 1.20 C ATOM 0 H LEU A 35 14.394 -0.373 -1.000 1.00 0.82 H new ATOM 0 HA LEU A 35 17.003 -1.605 -1.082 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.670 -1.887 0.845 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.280 -2.528 1.107 1.00 1.08 H new ATOM 0 HG LEU A 35 15.567 0.409 0.859 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.125 0.498 3.260 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.755 -0.592 2.940 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.370 -1.265 3.262 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.889 0.816 1.574 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.210 -0.934 1.511 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.816 -0.047 0.019 1.00 1.20 H new ATOM 479 N GLN A 36 14.311 -3.284 -1.858 1.00 1.26 N ATOM 480 CA GLN A 36 13.835 -4.539 -2.445 1.00 1.49 C ATOM 481 C GLN A 36 14.049 -5.707 -1.486 1.00 1.78 C ATOM 482 O GLN A 36 14.695 -6.699 -1.833 1.00 2.13 O ATOM 483 CB GLN A 36 14.561 -4.816 -3.768 1.00 1.87 C ATOM 484 CG GLN A 36 14.229 -3.832 -4.879 1.00 2.28 C ATOM 485 CD GLN A 36 12.807 -3.978 -5.374 1.00 2.96 C ATOM 486 OE1 GLN A 36 12.534 -4.771 -6.271 1.00 3.43 O ATOM 487 NE2 GLN A 36 11.892 -3.213 -4.804 1.00 3.64 N ATOM 0 H GLN A 36 13.614 -2.539 -1.838 1.00 1.26 H new ATOM 0 HA GLN A 36 12.766 -4.438 -2.635 1.00 1.49 H new ATOM 0 HB2 GLN A 36 15.636 -4.797 -3.590 1.00 1.87 H new ATOM 0 HB3 GLN A 36 14.311 -5.823 -4.103 1.00 1.87 H new ATOM 0 HG2 GLN A 36 14.382 -2.815 -4.518 1.00 2.28 H new ATOM 0 HG3 GLN A 36 14.917 -3.982 -5.711 1.00 2.28 H new ATOM 0 HE21 GLN A 36 12.158 -2.566 -4.062 1.00 3.64 H new ATOM 0 HE22 GLN A 36 10.920 -3.269 -5.107 1.00 3.64 H new ATOM 496 N LEU A 37 13.521 -5.579 -0.279 1.00 2.08 N ATOM 497 CA LEU A 37 13.704 -6.600 0.738 1.00 2.72 C ATOM 498 C LEU A 37 12.705 -7.734 0.555 1.00 2.85 C ATOM 499 O LEU A 37 11.510 -7.498 0.378 1.00 2.81 O ATOM 500 CB LEU A 37 13.568 -5.997 2.138 1.00 3.31 C ATOM 501 CG LEU A 37 14.561 -4.877 2.464 1.00 3.43 C ATOM 502 CD1 LEU A 37 14.425 -4.449 3.915 1.00 4.23 C ATOM 503 CD2 LEU A 37 15.986 -5.322 2.171 1.00 3.65 C ATOM 0 H LEU A 37 12.963 -4.779 0.019 1.00 2.08 H new ATOM 0 HA LEU A 37 14.710 -7.006 0.629 1.00 2.72 H new ATOM 0 HB2 LEU A 37 12.556 -5.608 2.252 1.00 3.31 H new ATOM 0 HB3 LEU A 37 13.689 -6.793 2.873 1.00 3.31 H new ATOM 0 HG LEU A 37 14.331 -4.021 1.829 1.00 3.43 H new ATOM 0 HD11 LEU A 37 15.138 -3.653 4.128 1.00 4.23 H new ATOM 0 HD12 LEU A 37 13.413 -4.087 4.094 1.00 4.23 H new ATOM 0 HD13 LEU A 37 14.626 -5.300 4.566 1.00 4.23 H new ATOM 0 HD21 LEU A 37 16.676 -4.513 2.409 1.00 3.65 H new ATOM 0 HD22 LEU A 37 16.227 -6.195 2.778 1.00 3.65 H new ATOM 0 HD23 LEU A 37 16.077 -5.578 1.115 1.00 3.65 H new ATOM 515 N PRO A 38 13.185 -8.987 0.604 1.00 3.26 N ATOM 516 CA PRO A 38 12.332 -10.170 0.468 1.00 3.56 C ATOM 517 C PRO A 38 11.574 -10.482 1.758 1.00 3.97 C ATOM 518 O PRO A 38 11.569 -11.621 2.238 1.00 4.36 O ATOM 519 CB PRO A 38 13.336 -11.279 0.149 1.00 4.10 C ATOM 520 CG PRO A 38 14.588 -10.855 0.836 1.00 4.28 C ATOM 521 CD PRO A 38 14.604 -9.349 0.790 1.00 3.69 C ATOM 0 HA PRO A 38 11.559 -10.044 -0.290 1.00 3.56 H new ATOM 0 HB2 PRO A 38 12.990 -12.246 0.515 1.00 4.10 H new ATOM 0 HB3 PRO A 38 13.487 -11.381 -0.926 1.00 4.10 H new ATOM 0 HG2 PRO A 38 14.608 -11.213 1.865 1.00 4.28 H new ATOM 0 HG3 PRO A 38 15.465 -11.269 0.338 1.00 4.28 H new ATOM 0 HD2 PRO A 38 15.008 -8.925 1.709 1.00 3.69 H new ATOM 0 HD3 PRO A 38 15.222 -8.980 -0.029 1.00 3.69 H new ATOM 529 N HIS A 39 10.932 -9.469 2.318 1.00 4.25 N ATOM 530 CA HIS A 39 10.238 -9.616 3.586 1.00 4.85 C ATOM 531 C HIS A 39 8.801 -9.125 3.463 1.00 4.99 C ATOM 532 O HIS A 39 8.187 -8.706 4.445 1.00 5.36 O ATOM 533 CB HIS A 39 10.970 -8.834 4.677 1.00 5.69 C ATOM 534 CG HIS A 39 10.898 -9.470 6.032 1.00 6.13 C ATOM 535 ND1 HIS A 39 12.013 -9.723 6.794 1.00 6.52 N ATOM 536 CD2 HIS A 39 9.841 -9.903 6.763 1.00 6.61 C ATOM 537 CE1 HIS A 39 11.653 -10.282 7.930 1.00 7.15 C ATOM 538 NE2 HIS A 39 10.340 -10.404 7.939 1.00 7.22 N ATOM 0 H HIS A 39 10.878 -8.535 1.913 1.00 4.25 H new ATOM 0 HA HIS A 39 10.223 -10.672 3.857 1.00 4.85 H new ATOM 0 HB2 HIS A 39 12.017 -8.726 4.393 1.00 5.69 H new ATOM 0 HB3 HIS A 39 10.550 -7.830 4.735 1.00 5.69 H new ATOM 0 HD2 HIS A 39 8.801 -9.861 6.474 1.00 6.61 H new ATOM 0 HE1 HIS A 39 12.321 -10.589 8.721 1.00 7.15 H new ATOM 0 HE2 HIS A 39 9.786 -10.805 8.696 1.00 7.22 H new ATOM 547 N ASP A 40 8.266 -9.188 2.253 1.00 5.13 N ATOM 548 CA ASP A 40 6.904 -8.735 1.994 1.00 5.68 C ATOM 549 C ASP A 40 5.903 -9.808 2.397 1.00 6.06 C ATOM 550 O ASP A 40 5.307 -10.470 1.546 1.00 6.61 O ATOM 551 CB ASP A 40 6.711 -8.385 0.516 1.00 6.23 C ATOM 552 CG ASP A 40 7.534 -7.195 0.073 1.00 6.42 C ATOM 553 OD1 ASP A 40 7.322 -6.086 0.608 1.00 6.75 O ATOM 554 OD2 ASP A 40 8.387 -7.358 -0.822 1.00 6.54 O ATOM 0 H ASP A 40 8.753 -9.549 1.433 1.00 5.13 H new ATOM 0 HA ASP A 40 6.733 -7.838 2.590 1.00 5.68 H new ATOM 0 HB2 ASP A 40 6.976 -9.249 -0.093 1.00 6.23 H new ATOM 0 HB3 ASP A 40 5.657 -8.178 0.333 1.00 6.23 H new ATOM 559 N VAL A 41 5.731 -9.991 3.696 1.00 6.04 N ATOM 560 CA VAL A 41 4.818 -11.004 4.195 1.00 6.55 C ATOM 561 C VAL A 41 3.494 -10.384 4.655 1.00 6.60 C ATOM 562 O VAL A 41 2.433 -10.748 4.139 1.00 6.87 O ATOM 563 CB VAL A 41 5.463 -11.863 5.317 1.00 6.94 C ATOM 564 CG1 VAL A 41 6.007 -11.011 6.457 1.00 7.39 C ATOM 565 CG2 VAL A 41 4.471 -12.890 5.844 1.00 7.00 C ATOM 0 H VAL A 41 6.209 -9.454 4.420 1.00 6.04 H new ATOM 0 HA VAL A 41 4.598 -11.675 3.365 1.00 6.55 H new ATOM 0 HB VAL A 41 6.310 -12.385 4.873 1.00 6.94 H new ATOM 0 HG11 VAL A 41 6.448 -11.657 7.216 1.00 7.39 H new ATOM 0 HG12 VAL A 41 6.768 -10.332 6.073 1.00 7.39 H new ATOM 0 HG13 VAL A 41 5.195 -10.433 6.899 1.00 7.39 H new ATOM 0 HG21 VAL A 41 4.942 -13.481 6.629 1.00 7.00 H new ATOM 0 HG22 VAL A 41 3.598 -12.378 6.250 1.00 7.00 H new ATOM 0 HG23 VAL A 41 4.161 -13.547 5.031 1.00 7.00 H new ATOM 575 N ALA A 42 3.559 -9.420 5.575 1.00 6.62 N ATOM 576 CA ALA A 42 2.360 -8.802 6.141 1.00 6.88 C ATOM 577 C ALA A 42 2.727 -7.770 7.200 1.00 6.52 C ATOM 578 O ALA A 42 2.587 -6.567 6.983 1.00 6.83 O ATOM 579 CB ALA A 42 1.438 -9.852 6.748 1.00 7.54 C ATOM 0 H ALA A 42 4.434 -9.049 5.945 1.00 6.62 H new ATOM 0 HA ALA A 42 1.835 -8.302 5.327 1.00 6.88 H new ATOM 0 HB1 ALA A 42 0.555 -9.365 7.161 1.00 7.54 H new ATOM 0 HB2 ALA A 42 1.135 -10.560 5.976 1.00 7.54 H new ATOM 0 HB3 ALA A 42 1.964 -10.383 7.541 1.00 7.54 H new ATOM 585 N SER A 43 3.202 -8.252 8.341 1.00 6.17 N ATOM 586 CA SER A 43 3.525 -7.390 9.464 1.00 6.07 C ATOM 587 C SER A 43 4.937 -7.688 9.967 1.00 5.48 C ATOM 588 O SER A 43 5.687 -8.435 9.331 1.00 5.80 O ATOM 589 CB SER A 43 2.494 -7.593 10.584 1.00 6.54 C ATOM 590 OG SER A 43 2.586 -6.575 11.572 1.00 6.99 O ATOM 0 H SER A 43 3.372 -9.243 8.511 1.00 6.17 H new ATOM 0 HA SER A 43 3.491 -6.349 9.142 1.00 6.07 H new ATOM 0 HB2 SER A 43 1.490 -7.598 10.159 1.00 6.54 H new ATOM 0 HB3 SER A 43 2.648 -8.567 11.049 1.00 6.54 H new ATOM 0 HG SER A 43 2.771 -5.715 11.140 1.00 6.99 H new ATOM 596 N GLY A 44 5.294 -7.109 11.105 1.00 4.95 N ATOM 597 CA GLY A 44 6.629 -7.276 11.639 1.00 4.63 C ATOM 598 C GLY A 44 7.624 -6.389 10.931 1.00 4.12 C ATOM 599 O GLY A 44 7.655 -5.178 11.152 1.00 4.28 O ATOM 0 H GLY A 44 4.679 -6.524 11.670 1.00 4.95 H new ATOM 0 HA2 GLY A 44 6.627 -7.044 12.704 1.00 4.63 H new ATOM 0 HA3 GLY A 44 6.934 -8.318 11.540 1.00 4.63 H new ATOM 603 N LEU A 45 8.432 -6.986 10.075 1.00 3.88 N ATOM 604 CA LEU A 45 9.371 -6.230 9.270 1.00 3.52 C ATOM 605 C LEU A 45 8.673 -5.806 7.986 1.00 3.24 C ATOM 606 O LEU A 45 8.474 -6.613 7.076 1.00 3.47 O ATOM 607 CB LEU A 45 10.621 -7.079 8.980 1.00 3.58 C ATOM 608 CG LEU A 45 11.863 -6.331 8.459 1.00 3.92 C ATOM 609 CD1 LEU A 45 11.684 -5.885 7.016 1.00 4.07 C ATOM 610 CD2 LEU A 45 12.182 -5.137 9.348 1.00 4.43 C ATOM 0 H LEU A 45 8.456 -7.994 9.920 1.00 3.88 H new ATOM 0 HA LEU A 45 9.701 -5.339 9.805 1.00 3.52 H new ATOM 0 HB2 LEU A 45 10.898 -7.600 9.896 1.00 3.58 H new ATOM 0 HB3 LEU A 45 10.352 -7.841 8.249 1.00 3.58 H new ATOM 0 HG LEU A 45 12.702 -7.026 8.490 1.00 3.92 H new ATOM 0 HD11 LEU A 45 12.580 -5.361 6.683 1.00 4.07 H new ATOM 0 HD12 LEU A 45 11.518 -6.757 6.384 1.00 4.07 H new ATOM 0 HD13 LEU A 45 10.826 -5.217 6.946 1.00 4.07 H new ATOM 0 HD21 LEU A 45 13.062 -4.622 8.963 1.00 4.43 H new ATOM 0 HD22 LEU A 45 11.334 -4.452 9.355 1.00 4.43 H new ATOM 0 HD23 LEU A 45 12.378 -5.481 10.363 1.00 4.43 H new ATOM 622 N PHE A 46 8.267 -4.547 7.940 1.00 3.04 N ATOM 623 CA PHE A 46 7.541 -4.022 6.797 1.00 2.96 C ATOM 624 C PHE A 46 8.495 -3.613 5.683 1.00 2.53 C ATOM 625 O PHE A 46 8.682 -4.355 4.718 1.00 3.04 O ATOM 626 CB PHE A 46 6.676 -2.826 7.209 1.00 3.44 C ATOM 627 CG PHE A 46 5.487 -3.186 8.054 1.00 3.69 C ATOM 628 CD1 PHE A 46 5.605 -3.281 9.430 1.00 4.21 C ATOM 629 CD2 PHE A 46 4.256 -3.439 7.473 1.00 3.82 C ATOM 630 CE1 PHE A 46 4.518 -3.619 10.210 1.00 4.80 C ATOM 631 CE2 PHE A 46 3.165 -3.779 8.247 1.00 4.37 C ATOM 632 CZ PHE A 46 3.281 -3.832 9.611 1.00 4.83 C ATOM 0 H PHE A 46 8.429 -3.869 8.684 1.00 3.04 H new ATOM 0 HA PHE A 46 6.893 -4.815 6.423 1.00 2.96 H new ATOM 0 HB2 PHE A 46 7.295 -2.116 7.757 1.00 3.44 H new ATOM 0 HB3 PHE A 46 6.328 -2.317 6.310 1.00 3.44 H new ATOM 0 HD1 PHE A 46 6.559 -3.088 9.898 1.00 4.21 H new ATOM 0 HD2 PHE A 46 4.148 -3.369 6.401 1.00 3.82 H new ATOM 0 HE1 PHE A 46 4.627 -3.718 11.280 1.00 4.80 H new ATOM 0 HE2 PHE A 46 2.219 -4.003 7.777 1.00 4.37 H new ATOM 0 HZ PHE A 46 2.413 -4.039 10.220 1.00 4.83 H new ATOM 642 N CYS A 47 9.094 -2.431 5.829 1.00 1.86 N ATOM 643 CA CYS A 47 9.982 -1.875 4.809 1.00 1.61 C ATOM 644 C CYS A 47 9.272 -1.827 3.458 1.00 1.23 C ATOM 645 O CYS A 47 9.830 -2.199 2.425 1.00 1.50 O ATOM 646 CB CYS A 47 11.280 -2.680 4.718 1.00 1.96 C ATOM 647 SG CYS A 47 12.299 -2.589 6.211 1.00 2.93 S ATOM 0 H CYS A 47 8.979 -1.837 6.650 1.00 1.86 H new ATOM 0 HA CYS A 47 10.243 -0.856 5.096 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.037 -3.723 4.518 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.862 -2.320 3.869 1.00 1.96 H new ATOM 0 HG CYS A 47 13.552 -2.712 5.889 1.00 2.93 H new ATOM 653 N LYS A 48 8.033 -1.363 3.490 1.00 0.93 N ATOM 654 CA LYS A 48 7.201 -1.295 2.301 1.00 0.80 C ATOM 655 C LYS A 48 7.386 0.044 1.602 1.00 0.65 C ATOM 656 O LYS A 48 7.840 1.015 2.208 1.00 0.71 O ATOM 657 CB LYS A 48 5.728 -1.467 2.684 1.00 1.03 C ATOM 658 CG LYS A 48 5.440 -2.720 3.502 1.00 1.44 C ATOM 659 CD LYS A 48 5.660 -3.996 2.702 1.00 1.97 C ATOM 660 CE LYS A 48 4.661 -4.126 1.563 1.00 2.35 C ATOM 661 NZ LYS A 48 4.776 -5.436 0.875 1.00 2.76 N ATOM 0 H LYS A 48 7.578 -1.024 4.338 1.00 0.93 H new ATOM 0 HA LYS A 48 7.498 -2.096 1.624 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.407 -0.594 3.252 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.128 -1.494 1.774 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.082 -2.731 4.383 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.410 -2.690 3.858 1.00 1.44 H new ATOM 0 HD2 LYS A 48 6.673 -4.003 2.300 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.573 -4.859 3.362 1.00 1.97 H new ATOM 0 HE2 LYS A 48 3.650 -4.007 1.952 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.823 -3.323 0.844 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.090 -5.479 0.094 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 5.739 -5.546 0.497 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.580 -6.202 1.551 1.00 2.76 H new ATOM 675 N CYS A 49 7.068 0.075 0.320 1.00 0.54 N ATOM 676 CA CYS A 49 7.015 1.314 -0.433 1.00 0.48 C ATOM 677 C CYS A 49 6.063 2.297 0.243 1.00 0.49 C ATOM 678 O CYS A 49 4.894 1.988 0.470 1.00 0.51 O ATOM 679 CB CYS A 49 6.575 1.008 -1.871 1.00 0.45 C ATOM 680 SG CYS A 49 6.276 2.451 -2.917 1.00 0.57 S ATOM 0 H CYS A 49 6.840 -0.756 -0.226 1.00 0.54 H new ATOM 0 HA CYS A 49 8.002 1.776 -0.461 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.340 0.391 -2.343 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.663 0.412 -1.834 1.00 0.45 H new ATOM 0 HG CYS A 49 7.029 3.435 -2.524 1.00 0.57 H new ATOM 685 N GLU A 50 6.579 3.481 0.566 1.00 0.56 N ATOM 686 CA GLU A 50 5.801 4.507 1.256 1.00 0.66 C ATOM 687 C GLU A 50 4.638 4.989 0.395 1.00 0.61 C ATOM 688 O GLU A 50 3.703 5.618 0.883 1.00 0.71 O ATOM 689 CB GLU A 50 6.709 5.678 1.641 1.00 0.83 C ATOM 690 CG GLU A 50 7.893 5.268 2.509 1.00 0.95 C ATOM 691 CD GLU A 50 7.480 4.785 3.887 1.00 1.45 C ATOM 692 OE1 GLU A 50 6.856 3.712 3.991 1.00 1.91 O ATOM 693 OE2 GLU A 50 7.792 5.473 4.882 1.00 1.80 O ATOM 0 H GLU A 50 7.540 3.755 0.359 1.00 0.56 H new ATOM 0 HA GLU A 50 5.382 4.070 2.162 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.081 6.153 0.733 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.120 6.425 2.173 1.00 0.83 H new ATOM 0 HG2 GLU A 50 8.449 4.478 2.005 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.569 6.116 2.615 1.00 0.95 H new ATOM 700 N ARG A 51 4.693 4.670 -0.887 1.00 0.56 N ATOM 701 CA ARG A 51 3.620 5.008 -1.803 1.00 0.61 C ATOM 702 C ARG A 51 2.655 3.840 -1.949 1.00 0.53 C ATOM 703 O ARG A 51 2.150 3.562 -3.034 1.00 0.65 O ATOM 704 CB ARG A 51 4.188 5.426 -3.158 1.00 0.74 C ATOM 705 CG ARG A 51 4.947 6.740 -3.098 1.00 0.90 C ATOM 706 CD ARG A 51 4.013 7.893 -2.771 1.00 1.18 C ATOM 707 NE ARG A 51 4.707 9.176 -2.709 1.00 1.63 N ATOM 708 CZ ARG A 51 4.229 10.244 -2.073 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.095 10.162 -1.386 1.00 2.32 N ATOM 710 NH2 ARG A 51 4.896 11.391 -2.105 1.00 3.10 N ATOM 0 H ARG A 51 5.474 4.175 -1.317 1.00 0.56 H new ATOM 0 HA ARG A 51 3.065 5.853 -1.394 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.853 4.644 -3.525 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.373 5.515 -3.877 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.731 6.677 -2.344 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.438 6.925 -4.053 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.228 7.945 -3.525 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.525 7.701 -1.815 1.00 1.18 H new ATOM 0 HE ARG A 51 5.608 9.259 -3.179 1.00 1.63 H new ATOM 0 HH11 ARG A 51 2.587 9.279 -1.344 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.732 10.982 -0.900 1.00 2.32 H new ATOM 0 HH21 ARG A 51 5.776 11.455 -2.617 1.00 3.10 H new ATOM 0 HH22 ARG A 51 4.529 12.208 -1.617 1.00 3.10 H new ATOM 724 N ARG A 52 2.426 3.148 -0.845 1.00 0.44 N ATOM 725 CA ARG A 52 1.425 2.091 -0.791 1.00 0.47 C ATOM 726 C ARG A 52 0.400 2.376 0.299 1.00 0.47 C ATOM 727 O ARG A 52 -0.631 1.710 0.396 1.00 0.63 O ATOM 728 CB ARG A 52 2.093 0.732 -0.565 1.00 0.55 C ATOM 729 CG ARG A 52 2.702 0.139 -1.828 1.00 0.65 C ATOM 730 CD ARG A 52 1.677 -0.665 -2.618 1.00 0.85 C ATOM 731 NE ARG A 52 0.431 0.070 -2.831 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.782 -0.474 -2.721 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.915 -1.763 -2.424 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.862 0.271 -2.920 1.00 1.74 N ATOM 0 H ARG A 52 2.923 3.300 0.033 1.00 0.44 H new ATOM 0 HA ARG A 52 0.903 2.062 -1.748 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.873 0.840 0.189 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.356 0.036 -0.164 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.098 0.940 -2.453 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.542 -0.502 -1.562 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.102 -0.940 -3.583 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.461 -1.593 -2.088 1.00 0.85 H new ATOM 0 HE ARG A 52 0.493 1.058 -3.078 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.087 -2.341 -2.279 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.845 -2.174 -2.341 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.764 1.258 -3.157 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.790 -0.144 -2.836 1.00 1.74 H new ATOM 748 N ARG A 53 0.691 3.382 1.109 1.00 0.47 N ATOM 749 CA ARG A 53 -0.203 3.785 2.189 1.00 0.53 C ATOM 750 C ARG A 53 -1.240 4.786 1.681 1.00 0.44 C ATOM 751 O ARG A 53 -0.891 5.844 1.151 1.00 0.45 O ATOM 752 CB ARG A 53 0.588 4.370 3.371 1.00 0.68 C ATOM 753 CG ARG A 53 1.469 5.556 3.010 1.00 1.16 C ATOM 754 CD ARG A 53 2.209 6.096 4.225 1.00 1.17 C ATOM 755 NE ARG A 53 1.291 6.614 5.239 1.00 1.68 N ATOM 756 CZ ARG A 53 1.679 7.179 6.384 1.00 2.02 C ATOM 757 NH1 ARG A 53 2.972 7.294 6.669 1.00 1.82 N ATOM 758 NH2 ARG A 53 0.774 7.629 7.244 1.00 2.90 N ATOM 0 H ARG A 53 1.543 3.938 1.040 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.727 2.898 2.544 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.114 4.677 4.146 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.212 3.586 3.799 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.189 5.256 2.249 1.00 1.16 H new ATOM 0 HG3 ARG A 53 0.856 6.346 2.576 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.820 5.304 4.659 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.889 6.888 3.913 1.00 1.17 H new ATOM 0 HE ARG A 53 0.290 6.539 5.059 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.672 6.950 6.011 1.00 1.82 H new ATOM 0 HH12 ARG A 53 3.265 7.726 7.545 1.00 1.82 H new ATOM 0 HH21 ARG A 53 -0.220 7.543 7.030 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.072 8.061 8.119 1.00 2.90 H new ATOM 772 N CYS A 54 -2.509 4.417 1.805 1.00 0.46 N ATOM 773 CA CYS A 54 -3.617 5.269 1.390 1.00 0.46 C ATOM 774 C CYS A 54 -3.526 6.662 2.017 1.00 0.52 C ATOM 775 O CYS A 54 -3.437 6.802 3.234 1.00 0.69 O ATOM 776 CB CYS A 54 -4.943 4.616 1.766 1.00 0.59 C ATOM 777 SG CYS A 54 -6.389 5.609 1.341 1.00 0.64 S ATOM 0 H CYS A 54 -2.799 3.520 2.195 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.559 5.387 0.308 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -5.017 3.650 1.266 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.950 4.421 2.838 1.00 0.59 H new ATOM 0 HG CYS A 54 -7.134 4.953 0.501 1.00 0.64 H new ATOM 782 N LEU A 55 -3.551 7.684 1.171 1.00 0.51 N ATOM 783 CA LEU A 55 -3.485 9.069 1.629 1.00 0.64 C ATOM 784 C LEU A 55 -4.851 9.554 2.115 1.00 0.78 C ATOM 785 O LEU A 55 -4.943 10.460 2.942 1.00 0.97 O ATOM 786 CB LEU A 55 -2.999 9.997 0.503 1.00 0.72 C ATOM 787 CG LEU A 55 -1.574 9.759 -0.021 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.585 9.669 1.126 1.00 1.28 C ATOM 789 CD2 LEU A 55 -1.505 8.514 -0.894 1.00 1.07 C ATOM 0 H LEU A 55 -3.617 7.580 0.158 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.777 9.101 2.457 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.690 9.905 -0.335 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -3.064 11.026 0.858 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.302 10.614 -0.640 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.417 9.500 0.730 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.599 10.600 1.693 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.861 8.842 1.780 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -0.484 8.374 -1.248 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.809 7.644 -0.312 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -2.172 8.631 -1.748 1.00 1.07 H new ATOM 801 N ARG A 56 -5.905 8.936 1.601 1.00 0.86 N ATOM 802 CA ARG A 56 -7.266 9.372 1.838 1.00 1.10 C ATOM 803 C ARG A 56 -8.164 8.155 1.924 1.00 1.27 C ATOM 804 O ARG A 56 -8.802 7.768 0.941 1.00 1.87 O ATOM 805 CB ARG A 56 -7.750 10.276 0.706 1.00 1.24 C ATOM 806 CG ARG A 56 -6.964 11.564 0.557 1.00 1.28 C ATOM 807 CD ARG A 56 -7.491 12.401 -0.592 1.00 1.54 C ATOM 808 NE ARG A 56 -6.675 13.589 -0.826 1.00 1.89 N ATOM 809 CZ ARG A 56 -6.914 14.470 -1.791 1.00 2.58 C ATOM 810 NH1 ARG A 56 -7.969 14.319 -2.586 1.00 2.98 N ATOM 811 NH2 ARG A 56 -6.104 15.507 -1.960 1.00 3.38 N ATOM 0 H ARG A 56 -5.835 8.112 1.004 1.00 0.86 H new ATOM 0 HA ARG A 56 -7.299 9.936 2.770 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.700 9.723 -0.232 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.798 10.521 0.876 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -7.021 12.136 1.483 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.912 11.333 0.389 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.518 11.796 -1.498 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -8.517 12.702 -0.380 1.00 1.54 H new ATOM 0 HE ARG A 56 -5.876 13.752 -0.213 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.597 13.526 -2.455 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.151 14.997 -3.326 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -5.297 15.628 -1.349 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -6.289 16.183 -2.701 1.00 3.38 H new ATOM 825 N ILE A 57 -8.149 7.516 3.075 1.00 1.08 N ATOM 826 CA ILE A 57 -8.955 6.323 3.307 1.00 1.25 C ATOM 827 C ILE A 57 -10.443 6.673 3.391 1.00 1.56 C ATOM 828 O ILE A 57 -11.050 6.659 4.463 1.00 1.90 O ATOM 829 CB ILE A 57 -8.516 5.578 4.585 1.00 1.42 C ATOM 830 CG1 ILE A 57 -6.989 5.458 4.623 1.00 1.57 C ATOM 831 CG2 ILE A 57 -9.153 4.197 4.622 1.00 1.61 C ATOM 832 CD1 ILE A 57 -6.456 4.730 5.836 1.00 2.03 C ATOM 0 H ILE A 57 -7.584 7.802 3.875 1.00 1.08 H new ATOM 0 HA ILE A 57 -8.797 5.660 2.456 1.00 1.25 H new ATOM 0 HB ILE A 57 -8.845 6.142 5.458 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -6.654 4.939 3.725 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -6.556 6.458 4.594 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -8.839 3.676 5.526 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -10.238 4.297 4.619 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.838 3.628 3.747 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -5.368 4.688 5.786 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -6.758 5.259 6.740 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -6.857 3.717 5.858 1.00 2.03 H new ATOM 844 N VAL A 58 -11.008 7.003 2.239 1.00 1.83 N ATOM 845 CA VAL A 58 -12.422 7.311 2.119 1.00 2.29 C ATOM 846 C VAL A 58 -13.167 6.104 1.542 1.00 2.61 C ATOM 847 O VAL A 58 -14.382 6.135 1.328 1.00 3.10 O ATOM 848 CB VAL A 58 -12.627 8.561 1.224 1.00 2.90 C ATOM 849 CG1 VAL A 58 -12.178 8.289 -0.207 1.00 3.34 C ATOM 850 CG2 VAL A 58 -14.069 9.046 1.258 1.00 3.59 C ATOM 0 H VAL A 58 -10.495 7.064 1.359 1.00 1.83 H new ATOM 0 HA VAL A 58 -12.825 7.532 3.108 1.00 2.29 H new ATOM 0 HB VAL A 58 -12.004 9.358 1.630 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -12.333 9.182 -0.813 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -11.120 8.026 -0.213 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -12.759 7.465 -0.620 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -14.173 9.923 0.619 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -14.727 8.255 0.899 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -14.341 9.308 2.281 1.00 3.59 H new ATOM 860 N GLU A 59 -12.417 5.026 1.323 1.00 2.90 N ATOM 861 CA GLU A 59 -12.962 3.795 0.757 1.00 3.62 C ATOM 862 C GLU A 59 -13.755 3.031 1.813 1.00 3.99 C ATOM 863 O GLU A 59 -13.335 1.979 2.296 1.00 4.50 O ATOM 864 CB GLU A 59 -11.833 2.924 0.198 1.00 4.22 C ATOM 865 CG GLU A 59 -12.314 1.698 -0.567 1.00 5.05 C ATOM 866 CD GLU A 59 -13.183 2.054 -1.754 1.00 5.92 C ATOM 867 OE1 GLU A 59 -12.641 2.496 -2.788 1.00 6.32 O ATOM 868 OE2 GLU A 59 -14.417 1.913 -1.658 1.00 6.43 O ATOM 0 H GLU A 59 -11.420 4.981 1.532 1.00 2.90 H new ATOM 0 HA GLU A 59 -13.636 4.054 -0.059 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -11.213 3.531 -0.462 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -11.198 2.599 1.022 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -11.451 1.128 -0.912 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -12.875 1.051 0.107 1.00 5.05 H new ATOM 875 N ARG A 60 -14.886 3.602 2.183 1.00 4.20 N ATOM 876 CA ARG A 60 -15.808 2.997 3.129 1.00 4.93 C ATOM 877 C ARG A 60 -17.127 3.751 3.075 1.00 5.45 C ATOM 878 O ARG A 60 -17.885 3.797 4.044 1.00 5.73 O ATOM 879 CB ARG A 60 -15.232 3.014 4.552 1.00 5.41 C ATOM 880 CG ARG A 60 -14.899 4.405 5.073 1.00 5.87 C ATOM 881 CD ARG A 60 -14.356 4.347 6.491 1.00 6.36 C ATOM 882 NE ARG A 60 -14.089 5.678 7.034 1.00 6.75 N ATOM 883 CZ ARG A 60 -13.907 5.934 8.330 1.00 7.45 C ATOM 884 NH1 ARG A 60 -13.967 4.952 9.223 1.00 7.84 N ATOM 885 NH2 ARG A 60 -13.665 7.177 8.729 1.00 8.03 N ATOM 0 H ARG A 60 -15.195 4.509 1.832 1.00 4.20 H new ATOM 0 HA ARG A 60 -15.969 1.954 2.858 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -15.949 2.547 5.228 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -14.329 2.404 4.574 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -14.165 4.875 4.419 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -15.793 5.029 5.049 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -15.072 3.832 7.132 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -13.437 3.760 6.503 1.00 6.36 H new ATOM 0 HE ARG A 60 -14.039 6.460 6.381 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -14.153 3.996 8.919 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -13.827 5.154 10.213 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -13.619 7.932 8.045 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -13.525 7.377 9.719 1.00 8.03 H new ATOM 899 N SER A 61 -17.388 4.345 1.922 1.00 5.94 N ATOM 900 CA SER A 61 -18.564 5.168 1.736 1.00 6.75 C ATOM 901 C SER A 61 -19.359 4.659 0.538 1.00 7.47 C ATOM 902 O SER A 61 -20.176 3.731 0.717 1.00 7.86 O ATOM 903 CB SER A 61 -18.139 6.623 1.520 1.00 7.03 C ATOM 904 OG SER A 61 -17.024 6.956 2.338 1.00 7.20 O ATOM 905 OXT SER A 61 -19.135 5.164 -0.582 1.00 7.87 O ATOM 0 H SER A 61 -16.794 4.269 1.097 1.00 5.94 H new ATOM 0 HA SER A 61 -19.196 5.115 2.623 1.00 6.75 H new ATOM 0 HB2 SER A 61 -17.885 6.779 0.472 1.00 7.03 H new ATOM 0 HB3 SER A 61 -18.973 7.287 1.748 1.00 7.03 H new ATOM 0 HG SER A 61 -16.200 6.638 1.913 1.00 7.20 H new TER 911 SER A 61