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 -40:sc= -0.295 USER MOD Set 1.2: A 30 CYS SG : rot 41:sc= 1.67 USER MOD Set 1.3: A 33 CYS SG : rot -111:sc= 1.71 USER MOD Set 1.4: A 49 CYS SG : rot 29:sc= 1.39 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= -0.623 USER MOD Set 2.2: A 18 CYS SG : rot 166:sc= 0.542 USER MOD Set 2.3: A 21 CYS SG : rot -173:sc= -1.28 USER MOD Set 2.4: A 54 CYS SG : rot 123:sc= -1.95 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl -127:sc= 0 (180deg=-0.924) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.0154 (180deg=-0.181) USER MOD Single : A 22 GLN : amide:sc= 1.15 K(o=1.1,f=-0.84) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.673 K(o=0.67,f=-0.8) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0667 USER MOD Single : A 47 CYS SG : rot -28:sc= -2.9! USER MOD Single : A 48 LYS NZ :NH3+ 178:sc= 1.19! (180deg=1.01!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.873 -1.833 -6.446 1.00 17.98 N ATOM 2 CA GLY A 1 -21.677 -2.427 -5.354 1.00 17.73 C ATOM 3 C GLY A 1 -20.804 -3.070 -4.300 1.00 17.26 C ATOM 4 O GLY A 1 -19.798 -2.490 -3.889 1.00 17.17 O ATOM 0 H1 GLY A 1 -21.507 -1.402 -7.149 1.00 17.98 H new ATOM 0 H2 GLY A 1 -20.242 -1.104 -6.056 1.00 17.98 H new ATOM 0 H3 GLY A 1 -20.304 -2.575 -6.902 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -22.293 -1.654 -4.894 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -22.357 -3.172 -5.767 1.00 17.73 H new ATOM 10 N PRO A 2 -21.152 -4.285 -3.851 1.00 17.10 N ATOM 11 CA PRO A 2 -20.376 -5.009 -2.849 1.00 16.81 C ATOM 12 C PRO A 2 -19.168 -5.718 -3.461 1.00 16.40 C ATOM 13 O PRO A 2 -18.962 -6.913 -3.251 1.00 16.23 O ATOM 14 CB PRO A 2 -21.383 -6.022 -2.307 1.00 16.96 C ATOM 15 CG PRO A 2 -22.285 -6.309 -3.458 1.00 17.19 C ATOM 16 CD PRO A 2 -22.338 -5.049 -4.287 1.00 17.34 C ATOM 0 HA PRO A 2 -19.959 -4.352 -2.086 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -20.886 -6.927 -1.958 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -21.937 -5.616 -1.461 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -21.908 -7.145 -4.047 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -23.280 -6.587 -3.111 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -22.300 -5.271 -5.353 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -23.259 -4.493 -4.110 1.00 17.34 H new ATOM 24 N LEU A 3 -18.382 -4.974 -4.232 1.00 16.40 N ATOM 25 CA LEU A 3 -17.200 -5.521 -4.877 1.00 16.19 C ATOM 26 C LEU A 3 -16.126 -5.826 -3.841 1.00 15.68 C ATOM 27 O LEU A 3 -15.551 -4.918 -3.235 1.00 15.79 O ATOM 28 CB LEU A 3 -16.662 -4.542 -5.922 1.00 16.65 C ATOM 29 CG LEU A 3 -15.459 -5.041 -6.727 1.00 17.01 C ATOM 30 CD1 LEU A 3 -15.832 -6.268 -7.544 1.00 17.40 C ATOM 31 CD2 LEU A 3 -14.930 -3.939 -7.632 1.00 17.47 C ATOM 0 H LEU A 3 -18.546 -3.986 -4.424 1.00 16.40 H new ATOM 0 HA LEU A 3 -17.477 -6.449 -5.378 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -17.467 -4.298 -6.616 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -16.383 -3.616 -5.419 1.00 16.65 H new ATOM 0 HG LEU A 3 -14.671 -5.322 -6.028 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -14.963 -6.607 -8.109 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -16.163 -7.063 -6.876 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -16.637 -6.015 -8.234 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -14.075 -4.311 -8.197 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -15.714 -3.628 -8.323 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -14.622 -3.087 -7.026 1.00 17.47 H new ATOM 43 N GLY A 4 -15.874 -7.106 -3.636 1.00 15.28 N ATOM 44 CA GLY A 4 -14.880 -7.522 -2.675 1.00 14.93 C ATOM 45 C GLY A 4 -14.101 -8.724 -3.156 1.00 14.11 C ATOM 46 O GLY A 4 -13.296 -8.606 -4.082 1.00 13.97 O ATOM 0 H GLY A 4 -16.344 -7.870 -4.122 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -14.193 -6.698 -2.483 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -15.366 -7.759 -1.729 1.00 14.93 H new ATOM 50 N SER A 5 -14.365 -9.879 -2.541 1.00 13.75 N ATOM 51 CA SER A 5 -13.680 -11.136 -2.860 1.00 13.10 C ATOM 52 C SER A 5 -12.219 -11.103 -2.412 1.00 12.39 C ATOM 53 O SER A 5 -11.800 -11.892 -1.562 1.00 12.20 O ATOM 54 CB SER A 5 -13.773 -11.446 -4.359 1.00 13.37 C ATOM 55 OG SER A 5 -15.125 -11.485 -4.794 1.00 13.77 O ATOM 0 H SER A 5 -15.064 -9.970 -1.803 1.00 13.75 H new ATOM 0 HA SER A 5 -14.184 -11.932 -2.311 1.00 13.10 H new ATOM 0 HB2 SER A 5 -13.228 -10.689 -4.924 1.00 13.37 H new ATOM 0 HB3 SER A 5 -13.294 -12.403 -4.565 1.00 13.37 H new ATOM 0 HG SER A 5 -15.154 -11.683 -5.753 1.00 13.77 H new ATOM 61 N GLU A 6 -11.449 -10.185 -2.980 1.00 12.18 N ATOM 62 CA GLU A 6 -10.044 -10.049 -2.644 1.00 11.72 C ATOM 63 C GLU A 6 -9.887 -9.177 -1.403 1.00 10.78 C ATOM 64 O GLU A 6 -9.899 -7.947 -1.483 1.00 10.60 O ATOM 65 CB GLU A 6 -9.272 -9.447 -3.819 1.00 12.11 C ATOM 66 CG GLU A 6 -7.769 -9.375 -3.594 1.00 12.47 C ATOM 67 CD GLU A 6 -7.153 -10.728 -3.304 1.00 12.75 C ATOM 68 OE1 GLU A 6 -7.173 -11.150 -2.131 1.00 12.91 O ATOM 69 OE2 GLU A 6 -6.636 -11.373 -4.244 1.00 12.98 O ATOM 0 H GLU A 6 -11.779 -9.521 -3.680 1.00 12.18 H new ATOM 0 HA GLU A 6 -9.635 -11.037 -2.433 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -9.468 -10.040 -4.712 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -9.649 -8.443 -4.013 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -7.294 -8.947 -4.477 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -7.563 -8.701 -2.762 1.00 12.47 H new ATOM 76 N GLN A 7 -9.751 -9.826 -0.257 1.00 10.39 N ATOM 77 CA GLN A 7 -9.602 -9.120 1.009 1.00 9.65 C ATOM 78 C GLN A 7 -8.158 -8.670 1.201 1.00 9.04 C ATOM 79 O GLN A 7 -7.853 -7.867 2.081 1.00 9.07 O ATOM 80 CB GLN A 7 -10.038 -10.019 2.167 1.00 9.91 C ATOM 81 CG GLN A 7 -9.173 -11.258 2.330 1.00 10.36 C ATOM 82 CD GLN A 7 -9.680 -12.189 3.408 1.00 10.71 C ATOM 83 OE1 GLN A 7 -10.455 -13.108 3.140 1.00 10.95 O ATOM 84 NE2 GLN A 7 -9.254 -11.954 4.635 1.00 10.97 N ATOM 0 H GLN A 7 -9.741 -10.843 -0.176 1.00 10.39 H new ATOM 0 HA GLN A 7 -10.239 -8.236 0.993 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -10.013 -9.444 3.093 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -11.072 -10.325 2.010 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -9.133 -11.795 1.382 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -8.153 -10.955 2.568 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -8.612 -11.182 4.813 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -9.567 -12.545 5.405 1.00 10.97 H new ATOM 93 N ARG A 8 -7.275 -9.176 0.350 1.00 8.75 N ATOM 94 CA ARG A 8 -5.861 -8.835 0.415 1.00 8.41 C ATOM 95 C ARG A 8 -5.575 -7.599 -0.425 1.00 7.82 C ATOM 96 O ARG A 8 -4.429 -7.309 -0.763 1.00 7.93 O ATOM 97 CB ARG A 8 -5.014 -10.008 -0.067 1.00 8.81 C ATOM 98 CG ARG A 8 -5.208 -11.265 0.759 1.00 9.15 C ATOM 99 CD ARG A 8 -4.595 -12.470 0.078 1.00 9.67 C ATOM 100 NE ARG A 8 -5.177 -12.694 -1.241 1.00 10.26 N ATOM 101 CZ ARG A 8 -4.919 -13.749 -2.003 1.00 10.93 C ATOM 102 NH1 ARG A 8 -4.100 -14.700 -1.569 1.00 11.11 N ATOM 103 NH2 ARG A 8 -5.481 -13.849 -3.199 1.00 11.60 N ATOM 0 H ARG A 8 -7.516 -9.827 -0.397 1.00 8.75 H new ATOM 0 HA ARG A 8 -5.602 -8.618 1.451 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -5.261 -10.223 -1.107 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -3.962 -9.723 -0.041 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -4.756 -11.131 1.742 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -6.272 -11.437 0.919 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -3.519 -12.326 -0.018 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -4.745 -13.354 0.698 1.00 9.67 H new ATOM 0 HE ARG A 8 -5.825 -11.993 -1.601 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -3.668 -14.620 -0.648 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -3.903 -15.510 -2.156 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -6.109 -13.117 -3.530 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -5.286 -14.658 -3.788 1.00 11.60 H new ATOM 117 N MET A 9 -6.633 -6.882 -0.765 1.00 7.48 N ATOM 118 CA MET A 9 -6.507 -5.629 -1.487 1.00 7.21 C ATOM 119 C MET A 9 -6.042 -4.547 -0.531 1.00 6.19 C ATOM 120 O MET A 9 -5.184 -3.728 -0.858 1.00 6.29 O ATOM 121 CB MET A 9 -7.852 -5.240 -2.108 1.00 8.00 C ATOM 122 CG MET A 9 -7.828 -3.917 -2.855 1.00 8.69 C ATOM 123 SD MET A 9 -9.426 -3.510 -3.581 1.00 9.57 S ATOM 124 CE MET A 9 -9.058 -1.938 -4.355 1.00 10.21 C ATOM 0 H MET A 9 -7.594 -7.149 -0.551 1.00 7.48 H new ATOM 0 HA MET A 9 -5.777 -5.744 -2.288 1.00 7.21 H new ATOM 0 HB2 MET A 9 -8.165 -6.027 -2.794 1.00 8.00 H new ATOM 0 HB3 MET A 9 -8.603 -5.187 -1.320 1.00 8.00 H new ATOM 0 HG2 MET A 9 -7.529 -3.122 -2.172 1.00 8.69 H new ATOM 0 HG3 MET A 9 -7.075 -3.961 -3.642 1.00 8.69 H new ATOM 0 HE1 MET A 9 -9.780 -1.192 -4.025 1.00 10.21 H new ATOM 0 HE2 MET A 9 -8.054 -1.620 -4.074 1.00 10.21 H new ATOM 0 HE3 MET A 9 -9.115 -2.044 -5.438 1.00 10.21 H new ATOM 134 N PHE A 10 -6.608 -4.565 0.664 1.00 5.50 N ATOM 135 CA PHE A 10 -6.254 -3.608 1.692 1.00 4.63 C ATOM 136 C PHE A 10 -5.065 -4.109 2.508 1.00 4.67 C ATOM 137 O PHE A 10 -5.220 -4.520 3.659 1.00 4.98 O ATOM 138 CB PHE A 10 -7.450 -3.337 2.605 1.00 4.51 C ATOM 139 CG PHE A 10 -8.645 -2.771 1.887 1.00 4.90 C ATOM 140 CD1 PHE A 10 -8.802 -1.400 1.748 1.00 5.06 C ATOM 141 CD2 PHE A 10 -9.611 -3.609 1.351 1.00 5.56 C ATOM 142 CE1 PHE A 10 -9.898 -0.876 1.090 1.00 5.85 C ATOM 143 CE2 PHE A 10 -10.708 -3.089 0.692 1.00 6.28 C ATOM 144 CZ PHE A 10 -10.853 -1.722 0.561 1.00 6.41 C ATOM 0 H PHE A 10 -7.320 -5.239 0.945 1.00 5.50 H new ATOM 0 HA PHE A 10 -5.969 -2.675 1.207 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -7.739 -4.267 3.095 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -7.147 -2.644 3.389 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -8.058 -0.734 2.159 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -9.505 -4.679 1.450 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -10.008 0.194 0.989 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -11.453 -3.752 0.279 1.00 6.28 H new ATOM 0 HZ PHE A 10 -11.711 -1.315 0.046 1.00 6.41 H new ATOM 154 N LYS A 11 -3.884 -4.072 1.906 1.00 4.87 N ATOM 155 CA LYS A 11 -2.658 -4.447 2.605 1.00 5.41 C ATOM 156 C LYS A 11 -2.162 -3.257 3.411 1.00 5.00 C ATOM 157 O LYS A 11 -1.540 -3.408 4.463 1.00 5.52 O ATOM 158 CB LYS A 11 -1.575 -4.892 1.614 1.00 6.37 C ATOM 159 CG LYS A 11 -1.944 -6.127 0.805 1.00 7.03 C ATOM 160 CD LYS A 11 -2.095 -7.362 1.683 1.00 8.06 C ATOM 161 CE LYS A 11 -0.762 -7.814 2.265 1.00 8.85 C ATOM 162 NZ LYS A 11 0.177 -8.292 1.216 1.00 9.52 N ATOM 0 H LYS A 11 -3.747 -3.787 0.936 1.00 4.87 H new ATOM 0 HA LYS A 11 -2.873 -5.284 3.269 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -1.365 -4.071 0.929 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -0.655 -5.092 2.163 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -2.877 -5.945 0.272 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -1.177 -6.309 0.052 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -2.791 -7.147 2.494 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -2.529 -8.173 1.097 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -0.306 -6.987 2.809 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -0.935 -8.613 2.986 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 0.974 -8.789 1.663 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -0.321 -8.942 0.575 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 0.536 -7.480 0.675 1.00 9.52 H new ATOM 176 N ARG A 12 -2.464 -2.075 2.900 1.00 4.45 N ATOM 177 CA ARG A 12 -2.159 -0.828 3.579 1.00 4.48 C ATOM 178 C ARG A 12 -3.252 0.183 3.248 1.00 3.77 C ATOM 179 O ARG A 12 -2.983 1.312 2.827 1.00 4.21 O ATOM 180 CB ARG A 12 -0.782 -0.304 3.154 1.00 5.12 C ATOM 181 CG ARG A 12 -0.219 0.763 4.081 1.00 5.85 C ATOM 182 CD ARG A 12 0.002 0.220 5.482 1.00 6.62 C ATOM 183 NE ARG A 12 0.613 1.208 6.365 1.00 7.28 N ATOM 184 CZ ARG A 12 1.141 0.918 7.553 1.00 8.13 C ATOM 185 NH1 ARG A 12 1.107 -0.327 8.016 1.00 8.44 N ATOM 186 NH2 ARG A 12 1.705 1.874 8.278 1.00 8.89 N ATOM 0 H ARG A 12 -2.929 -1.954 2.000 1.00 4.45 H new ATOM 0 HA ARG A 12 -2.127 -0.991 4.656 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -0.083 -1.139 3.110 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -0.854 0.105 2.146 1.00 5.12 H new ATOM 0 HG2 ARG A 12 0.724 1.134 3.680 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -0.904 1.610 4.121 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -0.952 -0.099 5.901 1.00 6.62 H new ATOM 0 HD3 ARG A 12 0.639 -0.663 5.431 1.00 6.62 H new ATOM 0 HE ARG A 12 0.637 2.179 6.054 1.00 7.28 H new ATOM 0 HH11 ARG A 12 0.675 -1.066 7.461 1.00 8.44 H new ATOM 0 HH12 ARG A 12 1.513 -0.544 8.926 1.00 8.44 H new ATOM 0 HH21 ARG A 12 1.734 2.831 7.926 1.00 8.89 H new ATOM 0 HH22 ARG A 12 2.109 1.653 9.188 1.00 8.89 H new ATOM 200 N VAL A 13 -4.494 -0.260 3.442 1.00 3.08 N ATOM 201 CA VAL A 13 -5.682 0.518 3.112 1.00 2.79 C ATOM 202 C VAL A 13 -5.706 0.853 1.616 1.00 2.20 C ATOM 203 O VAL A 13 -5.826 2.013 1.212 1.00 2.68 O ATOM 204 CB VAL A 13 -5.786 1.812 3.953 1.00 3.52 C ATOM 205 CG1 VAL A 13 -7.135 2.483 3.742 1.00 4.24 C ATOM 206 CG2 VAL A 13 -5.569 1.512 5.431 1.00 4.07 C ATOM 0 H VAL A 13 -4.703 -1.177 3.836 1.00 3.08 H new ATOM 0 HA VAL A 13 -6.547 -0.098 3.355 1.00 2.79 H new ATOM 0 HB VAL A 13 -5.005 2.496 3.621 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -7.188 3.391 4.342 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -7.254 2.737 2.689 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -7.931 1.802 4.043 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -5.646 2.435 6.005 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -6.326 0.807 5.774 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -4.579 1.078 5.573 1.00 4.07 H new ATOM 216 N GLY A 14 -5.579 -0.182 0.796 1.00 1.80 N ATOM 217 CA GLY A 14 -5.612 -0.007 -0.641 1.00 1.77 C ATOM 218 C GLY A 14 -7.019 0.201 -1.162 1.00 1.79 C ATOM 219 O GLY A 14 -7.627 -0.711 -1.710 1.00 2.15 O ATOM 0 H GLY A 14 -5.453 -1.146 1.104 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -4.995 0.849 -0.915 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -5.174 -0.882 -1.122 1.00 1.77 H new ATOM 223 N CYS A 15 -7.536 1.409 -0.971 1.00 1.51 N ATOM 224 CA CYS A 15 -8.872 1.773 -1.444 1.00 1.58 C ATOM 225 C CYS A 15 -8.982 1.699 -2.967 1.00 1.54 C ATOM 226 O CYS A 15 -10.076 1.647 -3.514 1.00 1.81 O ATOM 227 CB CYS A 15 -9.192 3.192 -0.993 1.00 1.49 C ATOM 228 SG CYS A 15 -8.392 3.645 0.557 1.00 1.54 S ATOM 0 H CYS A 15 -7.047 2.162 -0.487 1.00 1.51 H new ATOM 0 HA CYS A 15 -9.580 1.061 -1.021 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -8.884 3.891 -1.771 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -10.271 3.295 -0.881 1.00 1.49 H new ATOM 0 HG CYS A 15 -8.712 4.865 0.870 1.00 1.54 H new ATOM 233 N GLY A 16 -7.839 1.706 -3.641 1.00 1.34 N ATOM 234 CA GLY A 16 -7.827 1.687 -5.092 1.00 1.36 C ATOM 235 C GLY A 16 -8.119 3.041 -5.724 1.00 1.23 C ATOM 236 O GLY A 16 -8.032 3.184 -6.940 1.00 1.31 O ATOM 0 H GLY A 16 -6.916 1.725 -3.207 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -6.852 1.339 -5.434 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -8.564 0.965 -5.443 1.00 1.36 H new ATOM 240 N GLU A 17 -8.452 4.039 -4.908 1.00 1.13 N ATOM 241 CA GLU A 17 -8.836 5.349 -5.434 1.00 1.11 C ATOM 242 C GLU A 17 -7.781 6.418 -5.155 1.00 0.93 C ATOM 243 O GLU A 17 -7.618 7.350 -5.938 1.00 0.95 O ATOM 244 CB GLU A 17 -10.176 5.787 -4.850 1.00 1.32 C ATOM 245 CG GLU A 17 -11.327 4.863 -5.201 1.00 1.55 C ATOM 246 CD GLU A 17 -12.656 5.398 -4.716 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.934 5.298 -3.505 1.00 2.66 O ATOM 248 OE2 GLU A 17 -13.425 5.938 -5.543 1.00 2.12 O ATOM 0 H GLU A 17 -8.464 3.968 -3.891 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.924 5.242 -6.515 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -10.087 5.846 -3.765 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -10.406 6.791 -5.206 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.365 4.726 -6.282 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.150 3.881 -4.762 1.00 1.55 H new ATOM 255 N CYS A 18 -7.062 6.288 -4.050 1.00 0.84 N ATOM 256 CA CYS A 18 -6.034 7.266 -3.703 1.00 0.76 C ATOM 257 C CYS A 18 -4.812 7.044 -4.579 1.00 0.59 C ATOM 258 O CYS A 18 -4.639 5.952 -5.102 1.00 0.55 O ATOM 259 CB CYS A 18 -5.645 7.116 -2.233 1.00 0.84 C ATOM 260 SG CYS A 18 -7.033 6.705 -1.154 1.00 1.26 S ATOM 0 H CYS A 18 -7.167 5.524 -3.382 1.00 0.84 H new ATOM 0 HA CYS A 18 -6.424 8.271 -3.866 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.885 6.340 -2.145 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.192 8.046 -1.889 1.00 0.84 H new ATOM 0 HG CYS A 18 -6.583 6.315 0.002 1.00 1.26 H new ATOM 265 N ALA A 19 -3.981 8.071 -4.740 1.00 0.62 N ATOM 266 CA ALA A 19 -2.778 7.978 -5.577 1.00 0.59 C ATOM 267 C ALA A 19 -2.006 6.680 -5.323 1.00 0.46 C ATOM 268 O ALA A 19 -1.927 5.814 -6.194 1.00 0.49 O ATOM 269 CB ALA A 19 -1.880 9.182 -5.340 1.00 0.74 C ATOM 0 H ALA A 19 -4.116 8.982 -4.302 1.00 0.62 H new ATOM 0 HA ALA A 19 -3.100 7.969 -6.618 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.991 9.102 -5.966 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -2.421 10.094 -5.592 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -1.584 9.214 -4.292 1.00 0.74 H new ATOM 275 N ALA A 20 -1.464 6.546 -4.117 1.00 0.37 N ATOM 276 CA ALA A 20 -0.734 5.350 -3.711 1.00 0.32 C ATOM 277 C ALA A 20 -1.623 4.106 -3.740 1.00 0.29 C ATOM 278 O ALA A 20 -1.144 2.985 -3.907 1.00 0.35 O ATOM 279 CB ALA A 20 -0.169 5.555 -2.315 1.00 0.36 C ATOM 0 H ALA A 20 -1.518 7.263 -3.394 1.00 0.37 H new ATOM 0 HA ALA A 20 0.077 5.189 -4.421 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.377 4.663 -2.009 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.506 6.411 -2.318 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -0.985 5.739 -1.616 1.00 0.36 H new ATOM 285 N CYS A 21 -2.919 4.310 -3.558 1.00 0.32 N ATOM 286 CA CYS A 21 -3.878 3.217 -3.567 1.00 0.42 C ATOM 287 C CYS A 21 -4.187 2.738 -4.993 1.00 0.47 C ATOM 288 O CYS A 21 -4.709 1.639 -5.181 1.00 0.59 O ATOM 289 CB CYS A 21 -5.147 3.631 -2.812 1.00 0.53 C ATOM 290 SG CYS A 21 -4.931 3.597 -1.014 1.00 0.64 S ATOM 0 H CYS A 21 -3.332 5.229 -3.401 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.435 2.365 -3.051 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.437 4.635 -3.120 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.964 2.964 -3.089 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.076 3.805 -0.435 1.00 0.64 H new ATOM 295 N GLN A 22 -3.868 3.563 -5.988 1.00 0.49 N ATOM 296 CA GLN A 22 -4.006 3.173 -7.391 1.00 0.62 C ATOM 297 C GLN A 22 -2.734 2.475 -7.855 1.00 0.56 C ATOM 298 O GLN A 22 -2.745 1.688 -8.803 1.00 0.63 O ATOM 299 CB GLN A 22 -4.272 4.393 -8.280 1.00 0.78 C ATOM 300 CG GLN A 22 -5.571 5.120 -7.973 1.00 0.91 C ATOM 301 CD GLN A 22 -5.828 6.271 -8.928 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.409 6.238 -10.084 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.519 7.296 -8.457 1.00 1.87 N ATOM 0 H GLN A 22 -3.511 4.508 -5.849 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.855 2.494 -7.475 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.444 5.093 -8.173 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.286 4.073 -9.322 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.400 4.415 -8.026 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.540 5.499 -6.951 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -6.850 7.288 -7.492 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -6.721 8.095 -9.059 1.00 1.87 H new ATOM 312 N VAL A 23 -1.645 2.777 -7.166 1.00 0.48 N ATOM 313 CA VAL A 23 -0.350 2.175 -7.438 1.00 0.48 C ATOM 314 C VAL A 23 -0.364 0.714 -6.995 1.00 0.49 C ATOM 315 O VAL A 23 -0.948 0.384 -5.967 1.00 0.85 O ATOM 316 CB VAL A 23 0.756 2.954 -6.689 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.120 2.323 -6.885 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.781 4.405 -7.141 1.00 0.55 C ATOM 0 H VAL A 23 -1.635 3.449 -6.399 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.145 2.218 -8.508 1.00 0.48 H new ATOM 0 HB VAL A 23 0.521 2.914 -5.625 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.869 2.900 -6.343 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.106 1.301 -6.507 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.367 2.314 -7.947 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.565 4.940 -6.605 1.00 0.55 H new ATOM 0 HG22 VAL A 23 0.979 4.449 -8.212 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.183 4.868 -6.931 1.00 0.55 H new ATOM 328 N THR A 24 0.245 -0.164 -7.780 1.00 0.51 N ATOM 329 CA THR A 24 0.186 -1.593 -7.503 1.00 0.58 C ATOM 330 C THR A 24 1.525 -2.140 -7.013 1.00 0.54 C ATOM 331 O THR A 24 1.567 -3.039 -6.169 1.00 0.65 O ATOM 332 CB THR A 24 -0.263 -2.377 -8.751 1.00 0.73 C ATOM 333 OG1 THR A 24 0.510 -1.975 -9.892 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.743 -2.151 -9.027 1.00 1.29 C ATOM 0 H THR A 24 0.783 0.086 -8.610 1.00 0.51 H new ATOM 0 HA THR A 24 -0.547 -1.726 -6.707 1.00 0.58 H new ATOM 0 HB THR A 24 -0.102 -3.438 -8.563 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.218 -2.480 -10.679 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.038 -2.714 -9.912 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.328 -2.488 -8.171 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.924 -1.089 -9.195 1.00 1.29 H new ATOM 342 N GLU A 25 2.615 -1.599 -7.535 1.00 0.52 N ATOM 343 CA GLU A 25 3.944 -2.080 -7.185 1.00 0.58 C ATOM 344 C GLU A 25 4.737 -0.986 -6.487 1.00 0.53 C ATOM 345 O GLU A 25 4.284 0.152 -6.395 1.00 0.61 O ATOM 346 CB GLU A 25 4.683 -2.544 -8.439 1.00 0.75 C ATOM 347 CG GLU A 25 3.918 -3.577 -9.251 1.00 0.99 C ATOM 348 CD GLU A 25 4.686 -4.045 -10.465 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.824 -3.262 -11.427 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.154 -5.202 -10.464 1.00 1.72 O ATOM 0 H GLU A 25 2.606 -0.827 -8.202 1.00 0.52 H new ATOM 0 HA GLU A 25 3.839 -2.924 -6.503 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.889 -1.679 -9.070 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.646 -2.964 -8.148 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.688 -4.434 -8.618 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.966 -3.152 -9.569 1.00 0.99 H new ATOM 357 N ASP A 26 5.911 -1.331 -5.981 1.00 0.52 N ATOM 358 CA ASP A 26 6.766 -0.344 -5.339 1.00 0.58 C ATOM 359 C ASP A 26 7.291 0.643 -6.379 1.00 0.47 C ATOM 360 O ASP A 26 7.699 0.260 -7.476 1.00 0.51 O ATOM 361 CB ASP A 26 7.922 -1.005 -4.573 1.00 0.76 C ATOM 362 CG ASP A 26 9.044 -1.505 -5.461 1.00 0.85 C ATOM 363 OD1 ASP A 26 9.932 -0.699 -5.807 1.00 1.08 O ATOM 364 OD2 ASP A 26 9.050 -2.706 -5.802 1.00 0.86 O ATOM 0 H ASP A 26 6.291 -2.277 -6.002 1.00 0.52 H new ATOM 0 HA ASP A 26 6.169 0.199 -4.607 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.329 -0.288 -3.860 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.530 -1.842 -3.995 1.00 0.76 H new ATOM 369 N CYS A 27 7.225 1.925 -6.035 1.00 0.45 N ATOM 370 CA CYS A 27 7.577 2.996 -6.954 1.00 0.51 C ATOM 371 C CYS A 27 9.051 2.962 -7.367 1.00 0.52 C ATOM 372 O CYS A 27 9.418 3.470 -8.424 1.00 0.64 O ATOM 373 CB CYS A 27 7.255 4.351 -6.331 1.00 0.60 C ATOM 374 SG CYS A 27 8.530 4.969 -5.206 1.00 0.99 S ATOM 0 H CYS A 27 6.927 2.248 -5.114 1.00 0.45 H new ATOM 0 HA CYS A 27 6.981 2.845 -7.854 1.00 0.51 H new ATOM 0 HB2 CYS A 27 7.105 5.079 -7.128 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.313 4.275 -5.788 1.00 0.60 H new ATOM 0 HG CYS A 27 8.985 3.988 -4.485 1.00 0.99 H new ATOM 379 N GLY A 28 9.891 2.367 -6.526 1.00 0.47 N ATOM 380 CA GLY A 28 11.318 2.335 -6.795 1.00 0.61 C ATOM 381 C GLY A 28 12.013 3.660 -6.518 1.00 0.70 C ATOM 382 O GLY A 28 13.104 3.905 -7.029 1.00 0.88 O ATOM 0 H GLY A 28 9.609 1.905 -5.661 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.778 1.557 -6.186 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.478 2.060 -7.837 1.00 0.61 H new ATOM 386 N ALA A 29 11.393 4.519 -5.710 1.00 0.65 N ATOM 387 CA ALA A 29 11.994 5.810 -5.377 1.00 0.81 C ATOM 388 C ALA A 29 11.989 6.116 -3.871 1.00 0.73 C ATOM 389 O ALA A 29 12.332 7.225 -3.470 1.00 0.96 O ATOM 390 CB ALA A 29 11.297 6.925 -6.140 1.00 1.05 C ATOM 0 H ALA A 29 10.485 4.348 -5.278 1.00 0.65 H new ATOM 0 HA ALA A 29 13.040 5.750 -5.677 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.753 7.881 -5.884 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.397 6.751 -7.211 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.240 6.944 -5.873 1.00 1.05 H new ATOM 396 N CYS A 30 11.605 5.156 -3.029 1.00 0.53 N ATOM 397 CA CYS A 30 11.697 5.367 -1.584 1.00 0.54 C ATOM 398 C CYS A 30 12.896 4.597 -1.073 1.00 0.47 C ATOM 399 O CYS A 30 13.056 3.426 -1.408 1.00 0.45 O ATOM 400 CB CYS A 30 10.460 4.855 -0.835 1.00 0.67 C ATOM 401 SG CYS A 30 8.867 5.296 -1.545 1.00 0.78 S ATOM 0 H CYS A 30 11.237 4.248 -3.312 1.00 0.53 H new ATOM 0 HA CYS A 30 11.781 6.439 -1.408 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.520 3.768 -0.776 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.497 5.233 0.187 1.00 0.67 H new ATOM 0 HG CYS A 30 8.925 5.192 -2.840 1.00 0.78 H new ATOM 406 N SER A 31 13.724 5.239 -0.262 1.00 0.63 N ATOM 407 CA SER A 31 14.840 4.559 0.388 1.00 0.74 C ATOM 408 C SER A 31 14.357 3.296 1.107 1.00 0.66 C ATOM 409 O SER A 31 15.129 2.371 1.364 1.00 0.74 O ATOM 410 CB SER A 31 15.515 5.505 1.375 1.00 1.00 C ATOM 411 OG SER A 31 15.910 6.705 0.733 1.00 1.64 O ATOM 0 H SER A 31 13.646 6.231 -0.037 1.00 0.63 H new ATOM 0 HA SER A 31 15.562 4.263 -0.373 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.831 5.733 2.193 1.00 1.00 H new ATOM 0 HB3 SER A 31 16.386 5.019 1.814 1.00 1.00 H new ATOM 0 HG SER A 31 16.339 7.298 1.384 1.00 1.64 H new ATOM 417 N THR A 32 13.070 3.284 1.432 1.00 0.59 N ATOM 418 CA THR A 32 12.429 2.130 2.026 1.00 0.62 C ATOM 419 C THR A 32 12.121 1.055 0.972 1.00 0.56 C ATOM 420 O THR A 32 12.498 -0.103 1.138 1.00 0.69 O ATOM 421 CB THR A 32 11.130 2.562 2.731 1.00 0.69 C ATOM 422 OG1 THR A 32 11.375 3.748 3.491 1.00 1.07 O ATOM 423 CG2 THR A 32 10.617 1.473 3.654 1.00 0.90 C ATOM 0 H THR A 32 12.446 4.078 1.289 1.00 0.59 H new ATOM 0 HA THR A 32 13.115 1.698 2.755 1.00 0.62 H new ATOM 0 HB THR A 32 10.374 2.751 1.969 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.549 4.026 3.939 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.699 1.808 4.137 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.415 0.571 3.076 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.368 1.256 4.413 1.00 0.90 H new ATOM 431 N CYS A 33 11.441 1.430 -0.119 1.00 0.43 N ATOM 432 CA CYS A 33 11.054 0.449 -1.135 1.00 0.53 C ATOM 433 C CYS A 33 12.245 -0.014 -1.977 1.00 0.58 C ATOM 434 O CYS A 33 12.142 -0.994 -2.708 1.00 0.70 O ATOM 435 CB CYS A 33 9.906 0.960 -2.024 1.00 0.63 C ATOM 436 SG CYS A 33 10.280 2.315 -3.170 1.00 0.62 S ATOM 0 H CYS A 33 11.153 2.388 -0.317 1.00 0.43 H new ATOM 0 HA CYS A 33 10.684 -0.422 -0.594 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.531 0.119 -2.607 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.094 1.283 -1.373 1.00 0.63 H new ATOM 0 HG CYS A 33 9.675 3.396 -2.776 1.00 0.62 H new ATOM 441 N LEU A 34 13.370 0.684 -1.873 1.00 0.55 N ATOM 442 CA LEU A 34 14.593 0.272 -2.565 1.00 0.69 C ATOM 443 C LEU A 34 15.247 -0.910 -1.858 1.00 0.81 C ATOM 444 O LEU A 34 16.212 -1.491 -2.358 1.00 0.97 O ATOM 445 CB LEU A 34 15.584 1.437 -2.682 1.00 0.69 C ATOM 446 CG LEU A 34 15.457 2.287 -3.952 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.039 2.783 -4.136 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.422 3.460 -3.909 1.00 1.14 C ATOM 0 H LEU A 34 13.464 1.535 -1.319 1.00 0.55 H new ATOM 0 HA LEU A 34 14.312 -0.039 -3.571 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.457 2.087 -1.816 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.596 1.036 -2.634 1.00 0.69 H new ATOM 0 HG LEU A 34 15.711 1.655 -4.803 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.978 3.383 -5.044 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.363 1.932 -4.218 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.753 3.392 -3.279 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.317 4.051 -4.819 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.199 4.083 -3.043 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.444 3.088 -3.834 1.00 1.14 H new ATOM 460 N LEU A 35 14.718 -1.267 -0.694 1.00 0.82 N ATOM 461 CA LEU A 35 15.222 -2.409 0.050 1.00 1.01 C ATOM 462 C LEU A 35 14.677 -3.704 -0.541 1.00 1.17 C ATOM 463 O LEU A 35 15.448 -4.584 -0.924 1.00 1.41 O ATOM 464 CB LEU A 35 14.835 -2.303 1.528 1.00 1.08 C ATOM 465 CG LEU A 35 15.310 -1.035 2.241 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.879 -1.049 3.699 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.820 -0.893 2.133 1.00 1.20 C ATOM 0 H LEU A 35 13.941 -0.781 -0.247 1.00 0.82 H new ATOM 0 HA LEU A 35 16.309 -2.415 -0.024 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.749 -2.359 1.607 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.238 -3.168 2.055 1.00 1.08 H new ATOM 0 HG LEU A 35 14.849 -0.176 1.754 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.226 -0.140 4.190 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.792 -1.100 3.757 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.310 -1.917 4.198 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.138 0.015 2.646 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.300 -1.757 2.592 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.106 -0.835 1.083 1.00 1.20 H new ATOM 479 N GLN A 36 13.349 -3.797 -0.633 1.00 1.26 N ATOM 480 CA GLN A 36 12.678 -4.993 -1.154 1.00 1.49 C ATOM 481 C GLN A 36 13.135 -6.244 -0.410 1.00 1.78 C ATOM 482 O GLN A 36 13.817 -7.107 -0.970 1.00 2.13 O ATOM 483 CB GLN A 36 12.926 -5.148 -2.658 1.00 1.87 C ATOM 484 CG GLN A 36 12.314 -4.038 -3.496 1.00 2.28 C ATOM 485 CD GLN A 36 12.612 -4.196 -4.973 1.00 2.96 C ATOM 486 OE1 GLN A 36 13.649 -4.741 -5.354 1.00 3.43 O ATOM 487 NE2 GLN A 36 11.711 -3.723 -5.818 1.00 3.64 N ATOM 0 H GLN A 36 12.711 -3.053 -0.351 1.00 1.26 H new ATOM 0 HA GLN A 36 11.607 -4.870 -0.992 1.00 1.49 H new ATOM 0 HB2 GLN A 36 14.000 -5.177 -2.839 1.00 1.87 H new ATOM 0 HB3 GLN A 36 12.521 -6.105 -2.987 1.00 1.87 H new ATOM 0 HG2 GLN A 36 11.235 -4.026 -3.345 1.00 2.28 H new ATOM 0 HG3 GLN A 36 12.694 -3.076 -3.153 1.00 2.28 H new ATOM 0 HE21 GLN A 36 10.864 -3.278 -5.464 1.00 3.64 H new ATOM 0 HE22 GLN A 36 11.863 -3.803 -6.823 1.00 3.64 H new ATOM 496 N LEU A 37 12.746 -6.333 0.850 1.00 2.08 N ATOM 497 CA LEU A 37 13.155 -7.432 1.709 1.00 2.72 C ATOM 498 C LEU A 37 12.296 -8.665 1.435 1.00 2.85 C ATOM 499 O LEU A 37 11.166 -8.541 0.963 1.00 2.81 O ATOM 500 CB LEU A 37 13.040 -6.999 3.174 1.00 3.31 C ATOM 501 CG LEU A 37 13.919 -5.805 3.560 1.00 3.43 C ATOM 502 CD1 LEU A 37 13.622 -5.358 4.982 1.00 4.23 C ATOM 503 CD2 LEU A 37 15.393 -6.153 3.411 1.00 3.65 C ATOM 0 H LEU A 37 12.141 -5.650 1.305 1.00 2.08 H new ATOM 0 HA LEU A 37 14.192 -7.693 1.499 1.00 2.72 H new ATOM 0 HB2 LEU A 37 12.000 -6.750 3.384 1.00 3.31 H new ATOM 0 HB3 LEU A 37 13.300 -7.845 3.810 1.00 3.31 H new ATOM 0 HG LEU A 37 13.689 -4.981 2.884 1.00 3.43 H new ATOM 0 HD11 LEU A 37 14.257 -4.509 5.237 1.00 4.23 H new ATOM 0 HD12 LEU A 37 12.575 -5.065 5.060 1.00 4.23 H new ATOM 0 HD13 LEU A 37 13.821 -6.179 5.671 1.00 4.23 H new ATOM 0 HD21 LEU A 37 16.000 -5.292 3.690 1.00 3.65 H new ATOM 0 HD22 LEU A 37 15.636 -6.994 4.061 1.00 3.65 H new ATOM 0 HD23 LEU A 37 15.600 -6.423 2.375 1.00 3.65 H new ATOM 515 N PRO A 38 12.839 -9.868 1.706 1.00 3.26 N ATOM 516 CA PRO A 38 12.157 -11.142 1.433 1.00 3.56 C ATOM 517 C PRO A 38 10.798 -11.253 2.120 1.00 3.97 C ATOM 518 O PRO A 38 10.708 -11.654 3.283 1.00 4.36 O ATOM 519 CB PRO A 38 13.122 -12.203 1.984 1.00 4.10 C ATOM 520 CG PRO A 38 14.050 -11.459 2.883 1.00 4.28 C ATOM 521 CD PRO A 38 14.170 -10.087 2.294 1.00 3.69 C ATOM 0 HA PRO A 38 11.941 -11.252 0.370 1.00 3.56 H new ATOM 0 HB2 PRO A 38 12.584 -12.979 2.529 1.00 4.10 H new ATOM 0 HB3 PRO A 38 13.666 -12.697 1.179 1.00 4.10 H new ATOM 0 HG2 PRO A 38 13.660 -11.416 3.900 1.00 4.28 H new ATOM 0 HG3 PRO A 38 15.022 -11.949 2.935 1.00 4.28 H new ATOM 0 HD2 PRO A 38 14.405 -9.340 3.052 1.00 3.69 H new ATOM 0 HD3 PRO A 38 14.958 -10.037 1.542 1.00 3.69 H new ATOM 529 N HIS A 39 9.749 -10.894 1.378 1.00 4.25 N ATOM 530 CA HIS A 39 8.369 -10.956 1.860 1.00 4.85 C ATOM 531 C HIS A 39 8.134 -9.975 3.002 1.00 4.99 C ATOM 532 O HIS A 39 8.192 -10.345 4.176 1.00 5.36 O ATOM 533 CB HIS A 39 7.989 -12.374 2.306 1.00 5.69 C ATOM 534 CG HIS A 39 7.973 -13.380 1.198 1.00 6.13 C ATOM 535 ND1 HIS A 39 8.837 -14.450 1.145 1.00 6.52 N ATOM 536 CD2 HIS A 39 7.178 -13.488 0.106 1.00 6.61 C ATOM 537 CE1 HIS A 39 8.573 -15.173 0.074 1.00 7.15 C ATOM 538 NE2 HIS A 39 7.572 -14.614 -0.573 1.00 7.22 N ATOM 0 H HIS A 39 9.834 -10.550 0.421 1.00 4.25 H new ATOM 0 HA HIS A 39 7.731 -10.675 1.022 1.00 4.85 H new ATOM 0 HB2 HIS A 39 8.692 -12.703 3.071 1.00 5.69 H new ATOM 0 HB3 HIS A 39 7.003 -12.345 2.770 1.00 5.69 H new ATOM 0 HD2 HIS A 39 6.383 -12.814 -0.177 1.00 6.61 H new ATOM 0 HE1 HIS A 39 9.091 -16.073 -0.223 1.00 7.15 H new ATOM 0 HE2 HIS A 39 7.157 -14.961 -1.438 1.00 7.22 H new ATOM 547 N ASP A 40 7.870 -8.725 2.653 1.00 5.13 N ATOM 548 CA ASP A 40 7.525 -7.712 3.643 1.00 5.68 C ATOM 549 C ASP A 40 6.179 -8.056 4.267 1.00 6.06 C ATOM 550 O ASP A 40 5.196 -8.266 3.556 1.00 6.61 O ATOM 551 CB ASP A 40 7.469 -6.325 2.993 1.00 6.23 C ATOM 552 CG ASP A 40 7.079 -5.229 3.970 1.00 6.42 C ATOM 553 OD1 ASP A 40 5.869 -4.959 4.108 1.00 6.75 O ATOM 554 OD2 ASP A 40 7.980 -4.621 4.594 1.00 6.54 O ATOM 0 H ASP A 40 7.888 -8.386 1.691 1.00 5.13 H new ATOM 0 HA ASP A 40 8.290 -7.694 4.419 1.00 5.68 H new ATOM 0 HB2 ASP A 40 8.443 -6.091 2.563 1.00 6.23 H new ATOM 0 HB3 ASP A 40 6.754 -6.343 2.171 1.00 6.23 H new ATOM 559 N VAL A 41 6.137 -8.133 5.588 1.00 6.04 N ATOM 560 CA VAL A 41 4.925 -8.548 6.286 1.00 6.55 C ATOM 561 C VAL A 41 4.271 -7.382 7.018 1.00 6.60 C ATOM 562 O VAL A 41 4.796 -6.268 7.021 1.00 6.87 O ATOM 563 CB VAL A 41 5.215 -9.687 7.285 1.00 6.94 C ATOM 564 CG1 VAL A 41 5.685 -10.930 6.549 1.00 7.39 C ATOM 565 CG2 VAL A 41 6.250 -9.252 8.309 1.00 7.00 C ATOM 0 H VAL A 41 6.924 -7.915 6.199 1.00 6.04 H new ATOM 0 HA VAL A 41 4.234 -8.912 5.525 1.00 6.55 H new ATOM 0 HB VAL A 41 4.291 -9.925 7.812 1.00 6.94 H new ATOM 0 HG11 VAL A 41 5.885 -11.724 7.268 1.00 7.39 H new ATOM 0 HG12 VAL A 41 4.911 -11.256 5.854 1.00 7.39 H new ATOM 0 HG13 VAL A 41 6.596 -10.703 5.996 1.00 7.39 H new ATOM 0 HG21 VAL A 41 6.440 -10.070 9.004 1.00 7.00 H new ATOM 0 HG22 VAL A 41 7.176 -8.986 7.800 1.00 7.00 H new ATOM 0 HG23 VAL A 41 5.877 -8.388 8.859 1.00 7.00 H new ATOM 575 N ALA A 42 3.126 -7.641 7.639 1.00 6.62 N ATOM 576 CA ALA A 42 2.390 -6.601 8.344 1.00 6.88 C ATOM 577 C ALA A 42 2.853 -6.484 9.791 1.00 6.52 C ATOM 578 O ALA A 42 2.880 -5.389 10.358 1.00 6.83 O ATOM 579 CB ALA A 42 0.896 -6.880 8.291 1.00 7.54 C ATOM 0 H ALA A 42 2.688 -8.562 7.668 1.00 6.62 H new ATOM 0 HA ALA A 42 2.590 -5.652 7.846 1.00 6.88 H new ATOM 0 HB1 ALA A 42 0.360 -6.094 8.822 1.00 7.54 H new ATOM 0 HB2 ALA A 42 0.567 -6.905 7.252 1.00 7.54 H new ATOM 0 HB3 ALA A 42 0.689 -7.842 8.760 1.00 7.54 H new ATOM 585 N SER A 43 3.223 -7.616 10.377 1.00 6.17 N ATOM 586 CA SER A 43 3.662 -7.654 11.763 1.00 6.07 C ATOM 587 C SER A 43 4.961 -6.873 11.942 1.00 5.48 C ATOM 588 O SER A 43 4.993 -5.850 12.629 1.00 5.80 O ATOM 589 CB SER A 43 3.828 -9.107 12.212 1.00 6.54 C ATOM 590 OG SER A 43 4.529 -9.865 11.236 1.00 6.99 O ATOM 0 H SER A 43 3.227 -8.523 9.910 1.00 6.17 H new ATOM 0 HA SER A 43 2.905 -7.180 12.387 1.00 6.07 H new ATOM 0 HB2 SER A 43 4.367 -9.139 13.159 1.00 6.54 H new ATOM 0 HB3 SER A 43 2.848 -9.551 12.388 1.00 6.54 H new ATOM 0 HG SER A 43 4.624 -10.790 11.546 1.00 6.99 H new ATOM 596 N GLY A 44 6.021 -7.356 11.313 1.00 4.95 N ATOM 597 CA GLY A 44 7.289 -6.661 11.352 1.00 4.63 C ATOM 598 C GLY A 44 7.719 -6.212 9.974 1.00 4.12 C ATOM 599 O GLY A 44 6.885 -6.112 9.071 1.00 4.28 O ATOM 0 H GLY A 44 6.025 -8.222 10.774 1.00 4.95 H new ATOM 0 HA2 GLY A 44 7.210 -5.795 12.009 1.00 4.63 H new ATOM 0 HA3 GLY A 44 8.050 -7.315 11.776 1.00 4.63 H new ATOM 603 N LEU A 45 9.018 -5.949 9.816 1.00 3.88 N ATOM 604 CA LEU A 45 9.594 -5.527 8.535 1.00 3.52 C ATOM 605 C LEU A 45 9.126 -4.125 8.142 1.00 3.24 C ATOM 606 O LEU A 45 8.004 -3.707 8.447 1.00 3.47 O ATOM 607 CB LEU A 45 9.266 -6.527 7.410 1.00 3.58 C ATOM 608 CG LEU A 45 10.145 -7.786 7.337 1.00 3.92 C ATOM 609 CD1 LEU A 45 11.597 -7.414 7.087 1.00 4.07 C ATOM 610 CD2 LEU A 45 10.023 -8.627 8.602 1.00 4.43 C ATOM 0 H LEU A 45 9.700 -6.022 10.571 1.00 3.88 H new ATOM 0 HA LEU A 45 10.675 -5.503 8.670 1.00 3.52 H new ATOM 0 HB2 LEU A 45 8.228 -6.841 7.524 1.00 3.58 H new ATOM 0 HB3 LEU A 45 9.338 -6.004 6.456 1.00 3.58 H new ATOM 0 HG LEU A 45 9.789 -8.387 6.500 1.00 3.92 H new ATOM 0 HD11 LEU A 45 12.202 -8.320 7.039 1.00 4.07 H new ATOM 0 HD12 LEU A 45 11.677 -6.874 6.144 1.00 4.07 H new ATOM 0 HD13 LEU A 45 11.955 -6.781 7.899 1.00 4.07 H new ATOM 0 HD21 LEU A 45 10.658 -9.509 8.515 1.00 4.43 H new ATOM 0 HD22 LEU A 45 10.337 -8.037 9.463 1.00 4.43 H new ATOM 0 HD23 LEU A 45 8.987 -8.938 8.734 1.00 4.43 H new ATOM 622 N PHE A 46 9.991 -3.394 7.459 1.00 3.04 N ATOM 623 CA PHE A 46 9.656 -2.056 7.008 1.00 2.96 C ATOM 624 C PHE A 46 10.419 -1.719 5.734 1.00 2.53 C ATOM 625 O PHE A 46 11.335 -0.896 5.731 1.00 3.04 O ATOM 626 CB PHE A 46 9.949 -1.022 8.106 1.00 3.44 C ATOM 627 CG PHE A 46 9.440 0.360 7.789 1.00 3.69 C ATOM 628 CD1 PHE A 46 8.084 0.594 7.632 1.00 3.82 C ATOM 629 CD2 PHE A 46 10.318 1.424 7.654 1.00 4.21 C ATOM 630 CE1 PHE A 46 7.614 1.862 7.344 1.00 4.37 C ATOM 631 CE2 PHE A 46 9.855 2.692 7.366 1.00 4.80 C ATOM 632 CZ PHE A 46 8.502 2.911 7.210 1.00 4.83 C ATOM 0 H PHE A 46 10.929 -3.705 7.206 1.00 3.04 H new ATOM 0 HA PHE A 46 8.589 -2.024 6.790 1.00 2.96 H new ATOM 0 HB2 PHE A 46 9.499 -1.360 9.040 1.00 3.44 H new ATOM 0 HB3 PHE A 46 11.026 -0.974 8.270 1.00 3.44 H new ATOM 0 HD1 PHE A 46 7.386 -0.223 7.736 1.00 3.82 H new ATOM 0 HD2 PHE A 46 11.378 1.259 7.776 1.00 4.21 H new ATOM 0 HE1 PHE A 46 6.554 2.032 7.224 1.00 4.37 H new ATOM 0 HE2 PHE A 46 10.551 3.511 7.263 1.00 4.80 H new ATOM 0 HZ PHE A 46 8.138 3.902 6.983 1.00 4.83 H new ATOM 642 N CYS A 47 10.053 -2.392 4.657 1.00 1.86 N ATOM 643 CA CYS A 47 10.547 -2.046 3.335 1.00 1.61 C ATOM 644 C CYS A 47 9.367 -1.609 2.477 1.00 1.23 C ATOM 645 O CYS A 47 9.340 -1.795 1.261 1.00 1.50 O ATOM 646 CB CYS A 47 11.291 -3.225 2.703 1.00 1.96 C ATOM 647 SG CYS A 47 10.336 -4.755 2.610 1.00 2.93 S ATOM 0 H CYS A 47 9.412 -3.185 4.672 1.00 1.86 H new ATOM 0 HA CYS A 47 11.261 -1.226 3.411 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.601 -2.944 1.697 1.00 1.96 H new ATOM 0 HB3 CYS A 47 12.199 -3.413 3.276 1.00 1.96 H new ATOM 0 HG CYS A 47 9.464 -4.781 3.574 1.00 2.93 H new ATOM 653 N LYS A 48 8.404 -0.990 3.148 1.00 0.93 N ATOM 654 CA LYS A 48 7.133 -0.635 2.546 1.00 0.80 C ATOM 655 C LYS A 48 7.223 0.694 1.808 1.00 0.65 C ATOM 656 O LYS A 48 7.502 1.736 2.406 1.00 0.71 O ATOM 657 CB LYS A 48 6.061 -0.556 3.633 1.00 1.03 C ATOM 658 CG LYS A 48 5.856 -1.861 4.386 1.00 1.44 C ATOM 659 CD LYS A 48 4.975 -1.672 5.609 1.00 1.97 C ATOM 660 CE LYS A 48 4.614 -3.004 6.251 1.00 2.35 C ATOM 661 NZ LYS A 48 5.816 -3.812 6.598 1.00 2.76 N ATOM 0 H LYS A 48 8.487 -0.721 4.128 1.00 0.93 H new ATOM 0 HA LYS A 48 6.868 -1.404 1.820 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.334 0.224 4.344 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.117 -0.257 3.178 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.403 -2.597 3.722 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.823 -2.260 4.692 1.00 1.44 H new ATOM 0 HD2 LYS A 48 5.491 -1.045 6.336 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.064 -1.146 5.324 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.029 -2.823 7.153 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.982 -3.573 5.570 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 5.519 -4.694 7.063 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 6.344 -4.038 5.731 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.425 -3.269 7.243 1.00 2.76 H new ATOM 675 N CYS A 49 7.009 0.635 0.501 1.00 0.54 N ATOM 676 CA CYS A 49 6.974 1.821 -0.344 1.00 0.48 C ATOM 677 C CYS A 49 5.983 2.846 0.199 1.00 0.49 C ATOM 678 O CYS A 49 4.799 2.556 0.364 1.00 0.51 O ATOM 679 CB CYS A 49 6.602 1.407 -1.774 1.00 0.45 C ATOM 680 SG CYS A 49 6.495 2.764 -2.968 1.00 0.57 S ATOM 0 H CYS A 49 6.855 -0.238 -0.004 1.00 0.54 H new ATOM 0 HA CYS A 49 7.959 2.289 -0.349 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.340 0.688 -2.130 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.642 0.891 -1.748 1.00 0.45 H new ATOM 0 HG CYS A 49 7.294 3.724 -2.607 1.00 0.57 H new ATOM 685 N GLU A 50 6.483 4.046 0.475 1.00 0.56 N ATOM 686 CA GLU A 50 5.655 5.125 0.995 1.00 0.66 C ATOM 687 C GLU A 50 4.611 5.558 -0.029 1.00 0.61 C ATOM 688 O GLU A 50 3.606 6.171 0.317 1.00 0.71 O ATOM 689 CB GLU A 50 6.529 6.312 1.392 1.00 0.83 C ATOM 690 CG GLU A 50 7.565 5.970 2.450 1.00 0.95 C ATOM 691 CD GLU A 50 8.359 7.176 2.897 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.836 7.963 3.714 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.505 7.346 2.431 1.00 1.91 O ATOM 0 H GLU A 50 7.464 4.295 0.346 1.00 0.56 H new ATOM 0 HA GLU A 50 5.131 4.757 1.877 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.037 6.692 0.506 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.892 7.115 1.763 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.066 5.528 3.312 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.247 5.217 2.056 1.00 0.95 H new ATOM 700 N ARG A 51 4.852 5.232 -1.292 1.00 0.56 N ATOM 701 CA ARG A 51 3.897 5.534 -2.351 1.00 0.61 C ATOM 702 C ARG A 51 2.972 4.342 -2.584 1.00 0.53 C ATOM 703 O ARG A 51 2.403 4.180 -3.661 1.00 0.65 O ATOM 704 CB ARG A 51 4.619 5.917 -3.644 1.00 0.74 C ATOM 705 CG ARG A 51 5.576 7.086 -3.475 1.00 0.90 C ATOM 706 CD ARG A 51 6.112 7.567 -4.811 1.00 1.18 C ATOM 707 NE ARG A 51 7.231 8.492 -4.645 1.00 1.63 N ATOM 708 CZ ARG A 51 7.870 9.088 -5.653 1.00 2.18 C ATOM 709 NH1 ARG A 51 7.463 8.911 -6.904 1.00 2.32 N ATOM 710 NH2 ARG A 51 8.916 9.867 -5.404 1.00 3.10 N ATOM 0 H ARG A 51 5.699 4.759 -1.608 1.00 0.56 H new ATOM 0 HA ARG A 51 3.295 6.386 -2.037 1.00 0.61 H new ATOM 0 HB2 ARG A 51 5.173 5.053 -4.012 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.879 6.169 -4.404 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.064 7.906 -2.971 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.407 6.788 -2.835 1.00 0.90 H new ATOM 0 HD2 ARG A 51 6.433 6.710 -5.404 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.314 8.058 -5.367 1.00 1.18 H new ATOM 0 HE ARG A 51 7.544 8.695 -3.696 1.00 1.63 H new ATOM 0 HH11 ARG A 51 6.657 8.317 -7.099 1.00 2.32 H new ATOM 0 HH12 ARG A 51 7.956 9.370 -7.670 1.00 2.32 H new ATOM 0 HH21 ARG A 51 9.229 10.009 -4.444 1.00 3.10 H new ATOM 0 HH22 ARG A 51 9.406 10.324 -6.173 1.00 3.10 H new ATOM 724 N ARG A 52 2.857 3.494 -1.568 1.00 0.44 N ATOM 725 CA ARG A 52 1.924 2.377 -1.593 1.00 0.47 C ATOM 726 C ARG A 52 0.976 2.442 -0.403 1.00 0.47 C ATOM 727 O ARG A 52 -0.063 1.780 -0.377 1.00 0.63 O ATOM 728 CB ARG A 52 2.679 1.044 -1.600 1.00 0.55 C ATOM 729 CG ARG A 52 2.984 0.524 -2.996 1.00 0.65 C ATOM 730 CD ARG A 52 1.849 -0.345 -3.522 1.00 0.85 C ATOM 731 NE ARG A 52 0.543 0.299 -3.386 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.589 -0.356 -3.130 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.584 -1.678 -2.998 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.729 0.314 -3.019 1.00 1.74 N ATOM 0 H ARG A 52 3.404 3.562 -0.710 1.00 0.44 H new ATOM 0 HA ARG A 52 1.335 2.446 -2.508 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.614 1.163 -1.053 1.00 0.55 H new ATOM 0 HB3 ARG A 52 2.090 0.299 -1.065 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.146 1.364 -3.672 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.909 -0.053 -2.978 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.029 -0.576 -4.572 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.841 -1.293 -2.983 1.00 0.85 H new ATOM 0 HE ARG A 52 0.496 1.312 -3.494 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.289 -2.197 -3.093 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.453 -2.174 -2.802 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.737 1.328 -3.130 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.597 -0.185 -2.823 1.00 1.74 H new ATOM 748 N ARG A 53 1.343 3.252 0.575 1.00 0.47 N ATOM 749 CA ARG A 53 0.523 3.438 1.761 1.00 0.53 C ATOM 750 C ARG A 53 -0.547 4.479 1.486 1.00 0.44 C ATOM 751 O ARG A 53 -0.285 5.496 0.845 1.00 0.45 O ATOM 752 CB ARG A 53 1.382 3.859 2.958 1.00 0.68 C ATOM 753 CG ARG A 53 2.068 5.205 2.794 1.00 1.16 C ATOM 754 CD ARG A 53 2.984 5.509 3.967 1.00 1.17 C ATOM 755 NE ARG A 53 4.055 4.521 4.098 1.00 1.68 N ATOM 756 CZ ARG A 53 5.176 4.720 4.791 1.00 2.02 C ATOM 757 NH1 ARG A 53 5.372 5.866 5.430 1.00 1.82 N ATOM 758 NH2 ARG A 53 6.099 3.768 4.849 1.00 2.90 N ATOM 0 H ARG A 53 2.207 3.794 0.571 1.00 0.47 H new ATOM 0 HA ARG A 53 0.045 2.490 2.007 1.00 0.53 H new ATOM 0 HB2 ARG A 53 0.753 3.891 3.848 1.00 0.68 H new ATOM 0 HB3 ARG A 53 2.141 3.096 3.131 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.645 5.210 1.869 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.316 5.989 2.705 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.419 6.500 3.839 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.399 5.533 4.887 1.00 1.17 H new ATOM 0 HE ARG A 53 3.936 3.623 3.629 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.663 6.599 5.392 1.00 1.82 H new ATOM 0 HH12 ARG A 53 6.231 6.014 5.959 1.00 1.82 H new ATOM 0 HH21 ARG A 53 5.951 2.884 4.363 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.957 3.921 5.379 1.00 2.90 H new ATOM 772 N CYS A 54 -1.761 4.195 1.930 1.00 0.46 N ATOM 773 CA CYS A 54 -2.871 5.111 1.755 1.00 0.46 C ATOM 774 C CYS A 54 -2.533 6.501 2.292 1.00 0.52 C ATOM 775 O CYS A 54 -2.228 6.669 3.474 1.00 0.69 O ATOM 776 CB CYS A 54 -4.118 4.576 2.442 1.00 0.59 C ATOM 777 SG CYS A 54 -5.591 5.552 2.099 1.00 0.64 S ATOM 0 H CYS A 54 -2.001 3.331 2.417 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.064 5.197 0.686 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.289 3.548 2.122 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -3.949 4.551 3.519 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.505 4.789 1.576 1.00 0.64 H new ATOM 782 N LEU A 55 -2.585 7.485 1.406 1.00 0.51 N ATOM 783 CA LEU A 55 -2.305 8.868 1.762 1.00 0.64 C ATOM 784 C LEU A 55 -3.504 9.500 2.463 1.00 0.78 C ATOM 785 O LEU A 55 -3.367 10.483 3.186 1.00 0.97 O ATOM 786 CB LEU A 55 -1.983 9.667 0.499 1.00 0.72 C ATOM 787 CG LEU A 55 -0.919 9.053 -0.411 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.886 9.783 -1.743 1.00 1.28 C ATOM 789 CD2 LEU A 55 0.448 9.094 0.255 1.00 1.07 C ATOM 0 H LEU A 55 -2.822 7.348 0.423 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.452 8.883 2.441 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.901 9.791 -0.076 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.654 10.663 0.794 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.177 8.009 -0.591 1.00 0.82 H new ATOM 0 HD11 LEU A 55 -0.125 9.337 -2.383 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -1.860 9.702 -2.226 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.650 10.834 -1.576 1.00 1.28 H new ATOM 0 HD21 LEU A 55 1.190 8.652 -0.410 1.00 1.07 H new ATOM 0 HD22 LEU A 55 0.719 10.129 0.465 1.00 1.07 H new ATOM 0 HD23 LEU A 55 0.415 8.531 1.188 1.00 1.07 H new ATOM 801 N ARG A 56 -4.679 8.926 2.232 1.00 0.86 N ATOM 802 CA ARG A 56 -5.931 9.474 2.715 1.00 1.10 C ATOM 803 C ARG A 56 -6.890 8.340 3.023 1.00 1.27 C ATOM 804 O ARG A 56 -7.760 8.015 2.213 1.00 1.87 O ATOM 805 CB ARG A 56 -6.550 10.396 1.666 1.00 1.24 C ATOM 806 CG ARG A 56 -5.791 11.695 1.448 1.00 1.28 C ATOM 807 CD ARG A 56 -6.411 12.520 0.334 1.00 1.54 C ATOM 808 NE ARG A 56 -7.805 12.855 0.613 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.669 13.272 -0.310 1.00 2.58 C ATOM 810 NH1 ARG A 56 -8.279 13.418 -1.572 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.923 13.546 0.028 1.00 3.38 N ATOM 0 H ARG A 56 -4.785 8.062 1.700 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.739 10.052 3.619 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.610 9.860 0.719 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.572 10.632 1.964 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.785 12.274 2.371 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.752 11.474 1.204 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -5.838 13.437 0.200 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.352 11.967 -0.603 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.137 12.764 1.573 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -7.316 13.210 -1.835 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.943 13.738 -2.277 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.226 13.437 0.996 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -10.584 13.865 -0.680 1.00 3.38 H new ATOM 825 N ILE A 57 -6.678 7.700 4.158 1.00 1.08 N ATOM 826 CA ILE A 57 -7.531 6.599 4.597 1.00 1.25 C ATOM 827 C ILE A 57 -8.981 7.060 4.749 1.00 1.56 C ATOM 828 O ILE A 57 -9.357 7.655 5.763 1.00 1.90 O ATOM 829 CB ILE A 57 -7.041 5.998 5.933 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.571 5.579 5.819 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.905 4.807 6.326 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.979 5.066 7.116 1.00 2.03 C ATOM 0 H ILE A 57 -5.918 7.922 4.800 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.477 5.828 3.829 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.126 6.758 6.710 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.482 4.804 5.058 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.985 6.432 5.475 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.548 4.394 7.269 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.940 5.130 6.440 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.847 4.043 5.550 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.937 4.789 6.956 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.035 5.846 7.875 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.539 4.193 7.451 1.00 2.03 H new ATOM 844 N VAL A 58 -9.781 6.794 3.726 1.00 1.83 N ATOM 845 CA VAL A 58 -11.183 7.182 3.719 1.00 2.29 C ATOM 846 C VAL A 58 -12.082 5.952 3.755 1.00 2.61 C ATOM 847 O VAL A 58 -11.608 4.828 3.560 1.00 3.10 O ATOM 848 CB VAL A 58 -11.531 8.031 2.475 1.00 2.90 C ATOM 849 CG1 VAL A 58 -10.748 9.335 2.480 1.00 3.34 C ATOM 850 CG2 VAL A 58 -11.265 7.251 1.194 1.00 3.59 C ATOM 0 H VAL A 58 -9.478 6.306 2.883 1.00 1.83 H new ATOM 0 HA VAL A 58 -11.354 7.785 4.611 1.00 2.29 H new ATOM 0 HB VAL A 58 -12.594 8.268 2.513 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -11.007 9.918 1.596 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -10.995 9.904 3.376 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -9.680 9.118 2.471 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -11.517 7.869 0.333 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -10.211 6.977 1.147 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -11.876 6.348 1.184 1.00 3.59 H new ATOM 860 N GLU A 59 -13.372 6.187 3.996 1.00 2.90 N ATOM 861 CA GLU A 59 -14.367 5.127 4.107 1.00 3.62 C ATOM 862 C GLU A 59 -13.898 4.039 5.064 1.00 3.99 C ATOM 863 O GLU A 59 -13.722 2.882 4.676 1.00 4.50 O ATOM 864 CB GLU A 59 -14.690 4.540 2.732 1.00 4.22 C ATOM 865 CG GLU A 59 -15.326 5.538 1.779 1.00 5.05 C ATOM 866 CD GLU A 59 -16.595 6.148 2.339 1.00 5.92 C ATOM 867 OE1 GLU A 59 -17.657 5.497 2.274 1.00 6.43 O ATOM 868 OE2 GLU A 59 -16.537 7.282 2.855 1.00 6.32 O ATOM 0 H GLU A 59 -13.755 7.124 4.120 1.00 2.90 H new ATOM 0 HA GLU A 59 -15.280 5.562 4.513 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -13.773 4.157 2.285 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -15.362 3.691 2.857 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -14.612 6.331 1.559 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -15.551 5.041 0.835 1.00 5.05 H new ATOM 875 N ARG A 60 -13.695 4.424 6.316 1.00 4.20 N ATOM 876 CA ARG A 60 -13.162 3.516 7.317 1.00 4.93 C ATOM 877 C ARG A 60 -14.280 2.719 7.970 1.00 5.45 C ATOM 878 O ARG A 60 -15.430 3.159 8.009 1.00 5.73 O ATOM 879 CB ARG A 60 -12.393 4.290 8.388 1.00 5.41 C ATOM 880 CG ARG A 60 -11.313 5.199 7.832 1.00 5.87 C ATOM 881 CD ARG A 60 -10.566 5.913 8.946 1.00 6.36 C ATOM 882 NE ARG A 60 -9.584 6.866 8.429 1.00 6.75 N ATOM 883 CZ ARG A 60 -8.606 7.397 9.158 1.00 7.45 C ATOM 884 NH1 ARG A 60 -8.470 7.065 10.436 1.00 7.84 N ATOM 885 NH2 ARG A 60 -7.765 8.263 8.610 1.00 8.03 N ATOM 0 H ARG A 60 -13.893 5.363 6.662 1.00 4.20 H new ATOM 0 HA ARG A 60 -12.482 2.827 6.816 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -13.097 4.889 8.965 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -11.937 3.580 9.079 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -10.612 4.613 7.238 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -11.761 5.933 7.163 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -11.279 6.438 9.582 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -10.061 5.178 9.573 1.00 6.36 H new ATOM 0 HE ARG A 60 -9.653 7.140 7.449 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -9.116 6.401 10.862 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -7.719 7.474 10.992 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -7.868 8.523 7.629 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -7.015 8.670 9.169 1.00 8.03 H new ATOM 899 N SER A 61 -13.937 1.550 8.476 1.00 5.94 N ATOM 900 CA SER A 61 -14.888 0.719 9.186 1.00 6.75 C ATOM 901 C SER A 61 -14.595 0.767 10.682 1.00 7.47 C ATOM 902 O SER A 61 -13.509 0.307 11.094 1.00 7.86 O ATOM 903 CB SER A 61 -14.831 -0.719 8.663 1.00 7.03 C ATOM 904 OG SER A 61 -15.032 -0.751 7.257 1.00 7.20 O ATOM 905 OXT SER A 61 -15.441 1.283 11.441 1.00 7.87 O ATOM 0 H SER A 61 -13.000 1.153 8.407 1.00 5.94 H new ATOM 0 HA SER A 61 -15.895 1.099 9.016 1.00 6.75 H new ATOM 0 HB2 SER A 61 -13.866 -1.162 8.907 1.00 7.03 H new ATOM 0 HB3 SER A 61 -15.593 -1.322 9.158 1.00 7.03 H new ATOM 0 HG SER A 61 -14.990 -1.678 6.942 1.00 7.20 H new TER 911 SER A 61