USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=17 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 -42:sc= 1.12 USER MOD Set 1.2: A 30 CYS SG : rot 44:sc= 1.13 USER MOD Set 1.3: A 33 CYS SG : rot -107:sc= 1.64 USER MOD Set 1.4: A 49 CYS SG : rot 24:sc= -0.851! USER MOD Set 2.1: A 15 CYS SG : rot -27:sc= 2.15 USER MOD Set 2.2: A 18 CYS SG : rot -47:sc= 0.13 USER MOD Set 2.3: A 21 CYS SG : rot -96:sc= 1.98 USER MOD Set 2.4: A 54 CYS SG : rot 33:sc= 0.853 USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0805 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.354 K(o=-0.35,f=-1.3) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00273 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00245 USER MOD Single : A 32 THR OG1 : rot -99:sc= -0.789 USER MOD Single : A 36 GLN : amide:sc= -1.03 K(o=-1,f=-0.0013) USER MOD Single : A 39 HIS : no HD1:sc= -0.0011 X(o=-0.0011,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.0796 (180deg=0.0382) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.534 -13.179 -7.076 1.00 17.98 N ATOM 2 CA GLY A 1 0.311 -14.038 -5.891 1.00 17.73 C ATOM 3 C GLY A 1 -0.267 -15.389 -6.263 1.00 17.26 C ATOM 4 O GLY A 1 -0.488 -15.666 -7.445 1.00 17.17 O ATOM 0 H1 GLY A 1 1.543 -12.936 -7.143 1.00 17.98 H new ATOM 0 H2 GLY A 1 0.243 -13.689 -7.934 1.00 17.98 H new ATOM 0 H3 GLY A 1 -0.027 -12.308 -6.984 1.00 17.98 H new ATOM 0 HA2 GLY A 1 1.255 -14.181 -5.365 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -0.365 -13.533 -5.201 1.00 17.73 H new ATOM 10 N PRO A 2 -0.518 -16.257 -5.271 1.00 17.10 N ATOM 11 CA PRO A 2 -1.069 -17.596 -5.496 1.00 16.81 C ATOM 12 C PRO A 2 -2.538 -17.549 -5.910 1.00 16.40 C ATOM 13 O PRO A 2 -3.277 -16.648 -5.504 1.00 16.23 O ATOM 14 CB PRO A 2 -0.928 -18.288 -4.129 1.00 16.96 C ATOM 15 CG PRO A 2 -0.076 -17.384 -3.301 1.00 17.19 C ATOM 16 CD PRO A 2 -0.283 -16.003 -3.844 1.00 17.34 C ATOM 0 HA PRO A 2 -0.551 -18.114 -6.303 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -1.903 -18.440 -3.665 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -0.468 -19.271 -4.234 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -0.360 -17.436 -2.250 1.00 17.19 H new ATOM 0 HG3 PRO A 2 0.973 -17.673 -3.362 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -1.132 -15.505 -3.375 1.00 17.34 H new ATOM 0 HD3 PRO A 2 0.588 -15.368 -3.682 1.00 17.34 H new ATOM 24 N LEU A 3 -2.954 -18.512 -6.726 1.00 16.40 N ATOM 25 CA LEU A 3 -4.344 -18.595 -7.164 1.00 16.19 C ATOM 26 C LEU A 3 -5.256 -18.839 -5.968 1.00 15.68 C ATOM 27 O LEU A 3 -4.877 -19.531 -5.020 1.00 15.79 O ATOM 28 CB LEU A 3 -4.543 -19.707 -8.209 1.00 16.65 C ATOM 29 CG LEU A 3 -4.516 -21.147 -7.682 1.00 17.01 C ATOM 30 CD1 LEU A 3 -5.071 -22.100 -8.726 1.00 17.40 C ATOM 31 CD2 LEU A 3 -3.107 -21.565 -7.299 1.00 17.47 C ATOM 0 H LEU A 3 -2.350 -19.245 -7.097 1.00 16.40 H new ATOM 0 HA LEU A 3 -4.602 -17.645 -7.631 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -5.499 -19.542 -8.706 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -3.767 -19.606 -8.968 1.00 16.65 H new ATOM 0 HG LEU A 3 -5.140 -21.188 -6.789 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -5.046 -23.119 -8.339 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -6.100 -21.826 -8.959 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -4.466 -22.041 -9.631 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -3.120 -22.590 -6.929 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -2.459 -21.503 -8.173 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -2.730 -20.903 -6.520 1.00 17.47 H new ATOM 43 N GLY A 4 -6.442 -18.251 -5.999 1.00 15.28 N ATOM 44 CA GLY A 4 -7.360 -18.375 -4.884 1.00 14.93 C ATOM 45 C GLY A 4 -7.118 -17.313 -3.835 1.00 14.11 C ATOM 46 O GLY A 4 -8.055 -16.693 -3.334 1.00 13.97 O ATOM 0 H GLY A 4 -6.787 -17.689 -6.777 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -8.385 -18.300 -5.247 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -7.253 -19.362 -4.433 1.00 14.93 H new ATOM 50 N SER A 5 -5.852 -17.094 -3.515 1.00 13.75 N ATOM 51 CA SER A 5 -5.465 -16.081 -2.550 1.00 13.10 C ATOM 52 C SER A 5 -5.404 -14.708 -3.217 1.00 12.39 C ATOM 53 O SER A 5 -4.340 -14.090 -3.298 1.00 12.20 O ATOM 54 CB SER A 5 -4.106 -16.445 -1.953 1.00 13.37 C ATOM 55 OG SER A 5 -4.095 -17.794 -1.517 1.00 13.77 O ATOM 0 H SER A 5 -5.069 -17.611 -3.915 1.00 13.75 H new ATOM 0 HA SER A 5 -6.208 -16.039 -1.753 1.00 13.10 H new ATOM 0 HB2 SER A 5 -3.324 -16.292 -2.696 1.00 13.37 H new ATOM 0 HB3 SER A 5 -3.883 -15.785 -1.115 1.00 13.37 H new ATOM 0 HG SER A 5 -3.216 -18.009 -1.140 1.00 13.77 H new ATOM 61 N GLU A 6 -6.548 -14.242 -3.700 1.00 12.18 N ATOM 62 CA GLU A 6 -6.625 -12.959 -4.380 1.00 11.72 C ATOM 63 C GLU A 6 -6.810 -11.825 -3.378 1.00 10.78 C ATOM 64 O GLU A 6 -7.551 -11.956 -2.400 1.00 10.60 O ATOM 65 CB GLU A 6 -7.773 -12.953 -5.398 1.00 12.11 C ATOM 66 CG GLU A 6 -9.139 -13.226 -4.784 1.00 12.47 C ATOM 67 CD GLU A 6 -10.274 -13.072 -5.776 1.00 12.75 C ATOM 68 OE1 GLU A 6 -10.624 -14.062 -6.448 1.00 12.98 O ATOM 69 OE2 GLU A 6 -10.820 -11.955 -5.897 1.00 12.91 O ATOM 0 H GLU A 6 -7.438 -14.736 -3.632 1.00 12.18 H new ATOM 0 HA GLU A 6 -5.686 -12.804 -4.911 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -7.797 -11.985 -5.899 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -7.572 -13.703 -6.163 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -9.153 -14.237 -4.378 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -9.299 -12.544 -3.948 1.00 12.47 H new ATOM 76 N GLN A 7 -6.121 -10.723 -3.612 1.00 10.39 N ATOM 77 CA GLN A 7 -6.274 -9.537 -2.788 1.00 9.65 C ATOM 78 C GLN A 7 -6.992 -8.454 -3.575 1.00 9.04 C ATOM 79 O GLN A 7 -6.394 -7.778 -4.410 1.00 9.07 O ATOM 80 CB GLN A 7 -4.917 -9.016 -2.296 1.00 9.91 C ATOM 81 CG GLN A 7 -4.246 -9.911 -1.264 1.00 10.36 C ATOM 82 CD GLN A 7 -3.656 -11.174 -1.861 1.00 10.71 C ATOM 83 OE1 GLN A 7 -3.198 -11.186 -3.004 1.00 10.95 O ATOM 84 NE2 GLN A 7 -3.679 -12.252 -1.098 1.00 10.97 N ATOM 0 H GLN A 7 -5.446 -10.624 -4.370 1.00 10.39 H new ATOM 0 HA GLN A 7 -6.865 -9.807 -1.913 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -4.251 -8.903 -3.152 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -5.055 -8.024 -1.866 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -3.456 -9.350 -0.765 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -4.975 -10.184 -0.501 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -4.067 -12.202 -0.156 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -3.309 -13.135 -1.451 1.00 10.97 H new ATOM 93 N ARG A 8 -8.281 -8.303 -3.318 1.00 8.75 N ATOM 94 CA ARG A 8 -9.090 -7.317 -4.019 1.00 8.41 C ATOM 95 C ARG A 8 -8.794 -5.923 -3.493 1.00 7.82 C ATOM 96 O ARG A 8 -8.887 -4.935 -4.225 1.00 7.93 O ATOM 97 CB ARG A 8 -10.573 -7.635 -3.866 1.00 8.81 C ATOM 98 CG ARG A 8 -10.965 -8.966 -4.475 1.00 9.15 C ATOM 99 CD ARG A 8 -12.453 -9.221 -4.348 1.00 9.67 C ATOM 100 NE ARG A 8 -12.848 -10.447 -5.029 1.00 10.26 N ATOM 101 CZ ARG A 8 -14.107 -10.778 -5.289 1.00 10.93 C ATOM 102 NH1 ARG A 8 -15.100 -9.981 -4.911 1.00 11.11 N ATOM 103 NH2 ARG A 8 -14.373 -11.911 -5.923 1.00 11.60 N ATOM 0 H ARG A 8 -8.792 -8.852 -2.627 1.00 8.75 H new ATOM 0 HA ARG A 8 -8.837 -7.353 -5.079 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -10.830 -7.638 -2.807 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -11.158 -6.843 -4.333 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -10.681 -8.983 -5.527 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -10.415 -9.768 -3.983 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -12.723 -9.287 -3.294 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -13.004 -8.378 -4.766 1.00 9.67 H new ATOM 0 HE ARG A 8 -12.113 -11.090 -5.324 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -14.897 -9.111 -4.419 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -16.066 -10.239 -5.113 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -13.611 -12.526 -6.210 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -15.339 -12.168 -6.124 1.00 11.60 H new ATOM 117 N MET A 9 -8.444 -5.850 -2.219 1.00 7.48 N ATOM 118 CA MET A 9 -8.036 -4.594 -1.614 1.00 7.21 C ATOM 119 C MET A 9 -6.593 -4.282 -1.985 1.00 6.19 C ATOM 120 O MET A 9 -5.917 -5.101 -2.608 1.00 6.29 O ATOM 121 CB MET A 9 -8.189 -4.643 -0.091 1.00 8.00 C ATOM 122 CG MET A 9 -7.341 -5.716 0.572 1.00 8.69 C ATOM 123 SD MET A 9 -7.500 -5.713 2.368 1.00 9.57 S ATOM 124 CE MET A 9 -6.469 -7.116 2.791 1.00 10.21 C ATOM 0 H MET A 9 -8.435 -6.648 -1.583 1.00 7.48 H new ATOM 0 HA MET A 9 -8.683 -3.804 -1.996 1.00 7.21 H new ATOM 0 HB2 MET A 9 -7.920 -3.672 0.324 1.00 8.00 H new ATOM 0 HB3 MET A 9 -9.237 -4.816 0.155 1.00 8.00 H new ATOM 0 HG2 MET A 9 -7.632 -6.693 0.187 1.00 8.69 H new ATOM 0 HG3 MET A 9 -6.295 -5.565 0.303 1.00 8.69 H new ATOM 0 HE1 MET A 9 -6.462 -7.249 3.873 1.00 10.21 H new ATOM 0 HE2 MET A 9 -6.865 -8.014 2.317 1.00 10.21 H new ATOM 0 HE3 MET A 9 -5.452 -6.939 2.441 1.00 10.21 H new ATOM 134 N PHE A 10 -6.120 -3.108 -1.613 1.00 5.50 N ATOM 135 CA PHE A 10 -4.737 -2.743 -1.884 1.00 4.63 C ATOM 136 C PHE A 10 -3.814 -3.414 -0.874 1.00 4.67 C ATOM 137 O PHE A 10 -2.915 -4.168 -1.244 1.00 4.98 O ATOM 138 CB PHE A 10 -4.574 -1.225 -1.846 1.00 4.51 C ATOM 139 CG PHE A 10 -5.529 -0.519 -2.765 1.00 4.90 C ATOM 140 CD1 PHE A 10 -5.310 -0.494 -4.133 1.00 5.56 C ATOM 141 CD2 PHE A 10 -6.657 0.106 -2.262 1.00 5.06 C ATOM 142 CE1 PHE A 10 -6.197 0.142 -4.980 1.00 6.28 C ATOM 143 CE2 PHE A 10 -7.548 0.743 -3.103 1.00 5.85 C ATOM 144 CZ PHE A 10 -7.318 0.762 -4.464 1.00 6.41 C ATOM 0 H PHE A 10 -6.664 -2.395 -1.127 1.00 5.50 H new ATOM 0 HA PHE A 10 -4.466 -3.089 -2.881 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -4.729 -0.872 -0.826 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -3.552 -0.966 -2.121 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -4.435 -0.978 -4.542 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -6.843 0.095 -1.198 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -6.014 0.154 -6.044 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -8.424 1.226 -2.696 1.00 5.85 H new ATOM 0 HZ PHE A 10 -8.013 1.260 -5.124 1.00 6.41 H new ATOM 154 N LYS A 11 -4.056 -3.150 0.403 1.00 4.87 N ATOM 155 CA LYS A 11 -3.321 -3.815 1.471 1.00 5.41 C ATOM 156 C LYS A 11 -4.145 -3.825 2.755 1.00 5.00 C ATOM 157 O LYS A 11 -4.196 -4.828 3.464 1.00 5.52 O ATOM 158 CB LYS A 11 -1.961 -3.148 1.700 1.00 6.37 C ATOM 159 CG LYS A 11 -1.086 -3.897 2.692 1.00 7.03 C ATOM 160 CD LYS A 11 0.353 -3.413 2.661 1.00 8.06 C ATOM 161 CE LYS A 11 1.205 -4.162 3.673 1.00 8.85 C ATOM 162 NZ LYS A 11 2.644 -3.803 3.575 1.00 9.52 N ATOM 0 H LYS A 11 -4.755 -2.481 0.725 1.00 4.87 H new ATOM 0 HA LYS A 11 -3.138 -4.847 1.170 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -1.436 -3.072 0.748 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -2.118 -2.131 2.060 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -1.489 -3.772 3.697 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -1.115 -4.963 2.468 1.00 7.03 H new ATOM 0 HD2 LYS A 11 0.765 -3.551 1.661 1.00 8.06 H new ATOM 0 HD3 LYS A 11 0.385 -2.345 2.874 1.00 8.06 H new ATOM 0 HE2 LYS A 11 0.846 -3.944 4.679 1.00 8.85 H new ATOM 0 HE3 LYS A 11 1.089 -5.235 3.519 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 3.184 -4.338 4.284 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 2.996 -4.035 2.624 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 2.760 -2.784 3.748 1.00 9.52 H new ATOM 176 N ARG A 12 -4.799 -2.706 3.041 1.00 4.45 N ATOM 177 CA ARG A 12 -5.704 -2.614 4.183 1.00 4.48 C ATOM 178 C ARG A 12 -6.847 -1.657 3.864 1.00 3.77 C ATOM 179 O ARG A 12 -7.174 -0.770 4.655 1.00 4.21 O ATOM 180 CB ARG A 12 -4.961 -2.160 5.445 1.00 5.12 C ATOM 181 CG ARG A 12 -4.186 -0.862 5.279 1.00 5.85 C ATOM 182 CD ARG A 12 -3.731 -0.310 6.620 1.00 6.62 C ATOM 183 NE ARG A 12 -2.863 -1.242 7.341 1.00 7.28 N ATOM 184 CZ ARG A 12 -2.021 -0.882 8.312 1.00 8.13 C ATOM 185 NH1 ARG A 12 -1.926 0.390 8.683 1.00 8.44 N ATOM 186 NH2 ARG A 12 -1.273 -1.800 8.912 1.00 8.89 N ATOM 0 H ARG A 12 -4.720 -1.847 2.497 1.00 4.45 H new ATOM 0 HA ARG A 12 -6.113 -3.606 4.377 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -5.682 -2.039 6.254 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -4.270 -2.946 5.749 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -3.319 -1.034 4.642 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -4.811 -0.126 4.774 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -3.200 0.629 6.462 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -4.604 -0.083 7.232 1.00 6.62 H new ATOM 0 HE ARG A 12 -2.904 -2.229 7.085 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -2.499 1.099 8.225 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -1.280 0.658 9.426 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -1.342 -2.778 8.631 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -0.629 -1.527 9.654 1.00 8.89 H new ATOM 200 N VAL A 13 -7.466 -1.876 2.701 1.00 3.08 N ATOM 201 CA VAL A 13 -8.503 -0.985 2.169 1.00 2.79 C ATOM 202 C VAL A 13 -7.905 0.363 1.752 1.00 2.20 C ATOM 203 O VAL A 13 -6.987 0.879 2.392 1.00 2.68 O ATOM 204 CB VAL A 13 -9.657 -0.762 3.182 1.00 3.52 C ATOM 205 CG1 VAL A 13 -10.744 0.129 2.595 1.00 4.24 C ATOM 206 CG2 VAL A 13 -10.244 -2.093 3.628 1.00 4.07 C ATOM 0 H VAL A 13 -7.263 -2.676 2.101 1.00 3.08 H new ATOM 0 HA VAL A 13 -8.921 -1.477 1.290 1.00 2.79 H new ATOM 0 HB VAL A 13 -9.241 -0.255 4.053 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -11.538 0.266 3.329 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -10.319 1.098 2.335 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -11.154 -0.339 1.700 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -11.052 -1.915 4.338 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -10.634 -2.627 2.762 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -9.468 -2.692 4.104 1.00 4.07 H new ATOM 216 N GLY A 14 -8.398 0.917 0.654 1.00 1.80 N ATOM 217 CA GLY A 14 -7.888 2.185 0.181 1.00 1.77 C ATOM 218 C GLY A 14 -8.949 3.023 -0.497 1.00 1.79 C ATOM 219 O GLY A 14 -9.953 2.497 -0.977 1.00 2.15 O ATOM 0 H GLY A 14 -9.140 0.511 0.084 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.473 2.742 1.021 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -7.071 2.006 -0.518 1.00 1.77 H new ATOM 223 N CYS A 15 -8.719 4.332 -0.531 1.00 1.51 N ATOM 224 CA CYS A 15 -9.656 5.271 -1.140 1.00 1.58 C ATOM 225 C CYS A 15 -9.850 5.006 -2.635 1.00 1.54 C ATOM 226 O CYS A 15 -10.919 5.259 -3.182 1.00 1.81 O ATOM 227 CB CYS A 15 -9.167 6.708 -0.943 1.00 1.49 C ATOM 228 SG CYS A 15 -7.703 7.145 -1.919 1.00 1.54 S ATOM 0 H CYS A 15 -7.885 4.770 -0.140 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.616 5.130 -0.644 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.976 7.392 -1.199 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.943 6.861 0.113 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.007 6.074 -2.161 1.00 1.54 H new ATOM 233 N GLY A 16 -8.810 4.502 -3.289 1.00 1.34 N ATOM 234 CA GLY A 16 -8.871 4.283 -4.721 1.00 1.36 C ATOM 235 C GLY A 16 -8.520 5.522 -5.527 1.00 1.23 C ATOM 236 O GLY A 16 -8.438 5.464 -6.752 1.00 1.31 O ATOM 0 H GLY A 16 -7.926 4.241 -2.853 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.188 3.477 -4.989 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.875 3.954 -4.990 1.00 1.36 H new ATOM 240 N GLU A 17 -8.294 6.643 -4.847 1.00 1.13 N ATOM 241 CA GLU A 17 -8.045 7.909 -5.534 1.00 1.11 C ATOM 242 C GLU A 17 -6.602 8.390 -5.369 1.00 0.93 C ATOM 243 O GLU A 17 -6.031 8.960 -6.293 1.00 0.95 O ATOM 244 CB GLU A 17 -9.000 8.986 -5.018 1.00 1.32 C ATOM 245 CG GLU A 17 -10.464 8.595 -5.108 1.00 1.55 C ATOM 246 CD GLU A 17 -11.396 9.731 -4.746 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.404 10.143 -3.563 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.115 10.226 -5.640 1.00 2.12 O ATOM 0 H GLU A 17 -8.278 6.702 -3.829 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.217 7.732 -6.596 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.755 9.209 -3.979 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.842 9.902 -5.587 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.684 8.259 -6.121 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.652 7.751 -4.444 1.00 1.55 H new ATOM 255 N CYS A 18 -6.007 8.152 -4.205 1.00 0.84 N ATOM 256 CA CYS A 18 -4.675 8.688 -3.921 1.00 0.76 C ATOM 257 C CYS A 18 -3.602 7.898 -4.665 1.00 0.59 C ATOM 258 O CYS A 18 -3.838 6.753 -5.053 1.00 0.55 O ATOM 259 CB CYS A 18 -4.385 8.678 -2.412 1.00 0.84 C ATOM 260 SG CYS A 18 -3.976 7.051 -1.719 1.00 1.26 S ATOM 0 H CYS A 18 -6.416 7.600 -3.451 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.654 9.721 -4.269 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.558 9.359 -2.212 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.256 9.071 -1.887 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.832 6.170 -2.144 1.00 1.26 H new ATOM 265 N ALA A 19 -2.441 8.526 -4.865 1.00 0.62 N ATOM 266 CA ALA A 19 -1.330 7.928 -5.613 1.00 0.59 C ATOM 267 C ALA A 19 -1.076 6.480 -5.207 1.00 0.46 C ATOM 268 O ALA A 19 -1.091 5.585 -6.048 1.00 0.49 O ATOM 269 CB ALA A 19 -0.067 8.754 -5.420 1.00 0.74 C ATOM 0 H ALA A 19 -2.244 9.463 -4.514 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.609 7.927 -6.667 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.752 8.302 -5.979 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.237 9.768 -5.781 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.190 8.784 -4.361 1.00 0.74 H new ATOM 275 N ALA A 20 -0.854 6.264 -3.916 1.00 0.37 N ATOM 276 CA ALA A 20 -0.602 4.933 -3.366 1.00 0.32 C ATOM 277 C ALA A 20 -1.674 3.909 -3.758 1.00 0.29 C ATOM 278 O ALA A 20 -1.398 2.715 -3.834 1.00 0.35 O ATOM 279 CB ALA A 20 -0.498 5.026 -1.856 1.00 0.36 C ATOM 0 H ALA A 20 -0.843 7.007 -3.217 1.00 0.37 H new ATOM 0 HA ALA A 20 0.337 4.578 -3.791 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.310 4.035 -1.443 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.322 5.692 -1.588 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.431 5.417 -1.450 1.00 0.36 H new ATOM 285 N CYS A 21 -2.899 4.374 -3.983 1.00 0.32 N ATOM 286 CA CYS A 21 -3.985 3.494 -4.406 1.00 0.42 C ATOM 287 C CYS A 21 -3.881 3.142 -5.891 1.00 0.47 C ATOM 288 O CYS A 21 -4.449 2.151 -6.346 1.00 0.59 O ATOM 289 CB CYS A 21 -5.343 4.128 -4.104 1.00 0.53 C ATOM 290 SG CYS A 21 -5.899 3.896 -2.397 1.00 0.64 S ATOM 0 H CYS A 21 -3.165 5.353 -3.880 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.895 2.568 -3.837 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.289 5.196 -4.316 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.088 3.706 -4.779 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.689 2.865 -2.334 1.00 0.64 H new ATOM 295 N GLN A 22 -3.176 3.966 -6.647 1.00 0.49 N ATOM 296 CA GLN A 22 -2.987 3.717 -8.068 1.00 0.62 C ATOM 297 C GLN A 22 -1.737 2.872 -8.287 1.00 0.56 C ATOM 298 O GLN A 22 -1.632 2.124 -9.261 1.00 0.63 O ATOM 299 CB GLN A 22 -2.880 5.039 -8.828 1.00 0.78 C ATOM 300 CG GLN A 22 -4.071 5.961 -8.609 1.00 0.91 C ATOM 301 CD GLN A 22 -3.951 7.260 -9.377 1.00 1.45 C ATOM 302 OE1 GLN A 22 -2.850 7.741 -9.639 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.083 7.846 -9.732 1.00 1.87 N ATOM 0 H GLN A 22 -2.725 4.813 -6.302 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.850 3.170 -8.449 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -1.970 5.554 -8.520 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.783 4.830 -9.893 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.984 5.447 -8.911 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.166 6.180 -7.545 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.977 7.415 -9.496 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.062 8.729 -10.242 1.00 1.87 H new ATOM 312 N VAL A 23 -0.794 3.004 -7.369 1.00 0.48 N ATOM 313 CA VAL A 23 0.433 2.226 -7.398 1.00 0.48 C ATOM 314 C VAL A 23 0.154 0.800 -6.917 1.00 0.49 C ATOM 315 O VAL A 23 -0.345 0.601 -5.813 1.00 0.85 O ATOM 316 CB VAL A 23 1.512 2.876 -6.504 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.836 2.155 -6.635 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.678 4.350 -6.843 1.00 0.55 C ATOM 0 H VAL A 23 -0.857 3.652 -6.584 1.00 0.48 H new ATOM 0 HA VAL A 23 0.802 2.198 -8.423 1.00 0.48 H new ATOM 0 HB VAL A 23 1.179 2.793 -5.469 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.576 2.634 -5.995 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.715 1.114 -6.334 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.172 2.196 -7.671 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.443 4.787 -6.201 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.978 4.452 -7.886 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.732 4.868 -6.685 1.00 0.55 H new ATOM 328 N THR A 24 0.459 -0.189 -7.749 1.00 0.51 N ATOM 329 CA THR A 24 0.140 -1.575 -7.427 1.00 0.58 C ATOM 330 C THR A 24 1.372 -2.362 -6.986 1.00 0.54 C ATOM 331 O THR A 24 1.258 -3.455 -6.431 1.00 0.65 O ATOM 332 CB THR A 24 -0.518 -2.278 -8.628 1.00 0.73 C ATOM 333 OG1 THR A 24 0.224 -2.002 -9.824 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.958 -1.818 -8.799 1.00 1.29 C ATOM 0 H THR A 24 0.924 -0.058 -8.647 1.00 0.51 H new ATOM 0 HA THR A 24 -0.561 -1.550 -6.593 1.00 0.58 H new ATOM 0 HB THR A 24 -0.516 -3.352 -8.441 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.200 -2.454 -10.583 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.404 -2.327 -9.653 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.525 -2.055 -7.899 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.978 -0.741 -8.967 1.00 1.29 H new ATOM 342 N GLU A 25 2.546 -1.804 -7.226 1.00 0.52 N ATOM 343 CA GLU A 25 3.796 -2.447 -6.844 1.00 0.58 C ATOM 344 C GLU A 25 4.684 -1.458 -6.115 1.00 0.53 C ATOM 345 O GLU A 25 4.253 -0.355 -5.787 1.00 0.61 O ATOM 346 CB GLU A 25 4.520 -2.985 -8.083 1.00 0.75 C ATOM 347 CG GLU A 25 3.732 -4.035 -8.849 1.00 0.99 C ATOM 348 CD GLU A 25 4.464 -4.529 -10.077 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.459 -3.819 -11.104 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.050 -5.630 -10.021 1.00 1.72 O ATOM 0 H GLU A 25 2.662 -0.901 -7.686 1.00 0.52 H new ATOM 0 HA GLU A 25 3.571 -3.282 -6.181 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.743 -2.153 -8.751 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.475 -3.413 -7.777 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.523 -4.879 -8.191 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.771 -3.617 -9.147 1.00 0.99 H new ATOM 357 N ASP A 26 5.908 -1.859 -5.836 1.00 0.52 N ATOM 358 CA ASP A 26 6.893 -0.930 -5.301 1.00 0.58 C ATOM 359 C ASP A 26 7.162 0.157 -6.337 1.00 0.47 C ATOM 360 O ASP A 26 7.600 -0.119 -7.454 1.00 0.51 O ATOM 361 CB ASP A 26 8.191 -1.649 -4.892 1.00 0.76 C ATOM 362 CG ASP A 26 8.861 -2.395 -6.029 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.392 -3.492 -6.387 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.859 -1.881 -6.574 1.00 1.08 O ATOM 0 H ASP A 26 6.246 -2.812 -5.968 1.00 0.52 H new ATOM 0 HA ASP A 26 6.495 -0.474 -4.395 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.890 -0.916 -4.489 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.969 -2.352 -4.089 1.00 0.76 H new ATOM 369 N CYS A 27 6.829 1.393 -5.977 1.00 0.45 N ATOM 370 CA CYS A 27 6.881 2.509 -6.912 1.00 0.51 C ATOM 371 C CYS A 27 8.292 2.759 -7.447 1.00 0.52 C ATOM 372 O CYS A 27 8.464 3.347 -8.513 1.00 0.64 O ATOM 373 CB CYS A 27 6.344 3.780 -6.256 1.00 0.60 C ATOM 374 SG CYS A 27 7.566 4.681 -5.279 1.00 0.99 S ATOM 0 H CYS A 27 6.519 1.646 -5.039 1.00 0.45 H new ATOM 0 HA CYS A 27 6.252 2.239 -7.760 1.00 0.51 H new ATOM 0 HB2 CYS A 27 5.957 4.440 -7.032 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.504 3.517 -5.613 1.00 0.60 H new ATOM 0 HG CYS A 27 8.270 3.840 -4.582 1.00 0.99 H new ATOM 379 N GLY A 28 9.298 2.318 -6.698 1.00 0.47 N ATOM 380 CA GLY A 28 10.672 2.512 -7.112 1.00 0.61 C ATOM 381 C GLY A 28 11.171 3.925 -6.874 1.00 0.70 C ATOM 382 O GLY A 28 12.209 4.314 -7.406 1.00 0.88 O ATOM 0 H GLY A 28 9.184 1.829 -5.810 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.310 1.812 -6.573 1.00 0.61 H new ATOM 0 HA3 GLY A 28 10.763 2.275 -8.172 1.00 0.61 H new ATOM 386 N ALA A 29 10.438 4.703 -6.080 1.00 0.65 N ATOM 387 CA ALA A 29 10.834 6.076 -5.789 1.00 0.81 C ATOM 388 C ALA A 29 10.821 6.401 -4.289 1.00 0.73 C ATOM 389 O ALA A 29 10.711 7.566 -3.909 1.00 0.96 O ATOM 390 CB ALA A 29 9.942 7.048 -6.544 1.00 1.05 C ATOM 0 H ALA A 29 9.572 4.407 -5.630 1.00 0.65 H new ATOM 0 HA ALA A 29 11.866 6.183 -6.124 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.246 8.070 -6.320 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.034 6.869 -7.615 1.00 1.05 H new ATOM 0 HB3 ALA A 29 8.906 6.903 -6.239 1.00 1.05 H new ATOM 396 N CYS A 30 10.918 5.386 -3.433 1.00 0.53 N ATOM 397 CA CYS A 30 11.109 5.627 -2.006 1.00 0.54 C ATOM 398 C CYS A 30 12.428 5.009 -1.585 1.00 0.47 C ATOM 399 O CYS A 30 12.728 3.884 -1.975 1.00 0.45 O ATOM 400 CB CYS A 30 10.014 4.982 -1.158 1.00 0.67 C ATOM 401 SG CYS A 30 8.327 5.231 -1.723 1.00 0.78 S ATOM 0 H CYS A 30 10.868 4.402 -3.698 1.00 0.53 H new ATOM 0 HA CYS A 30 11.085 6.705 -1.849 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.205 3.910 -1.109 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.096 5.367 -0.142 1.00 0.67 H new ATOM 0 HG CYS A 30 8.270 5.054 -3.010 1.00 0.78 H new ATOM 406 N SER A 31 13.201 5.728 -0.783 1.00 0.63 N ATOM 407 CA SER A 31 14.412 5.177 -0.182 1.00 0.74 C ATOM 408 C SER A 31 14.103 3.857 0.537 1.00 0.66 C ATOM 409 O SER A 31 14.994 3.045 0.785 1.00 0.74 O ATOM 410 CB SER A 31 15.013 6.184 0.796 1.00 1.00 C ATOM 411 OG SER A 31 15.138 7.462 0.194 1.00 1.64 O ATOM 0 H SER A 31 13.012 6.698 -0.532 1.00 0.63 H new ATOM 0 HA SER A 31 15.135 4.977 -0.973 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.384 6.256 1.683 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.992 5.836 1.127 1.00 1.00 H new ATOM 0 HG SER A 31 15.523 8.091 0.839 1.00 1.64 H new ATOM 417 N THR A 32 12.830 3.672 0.883 1.00 0.59 N ATOM 418 CA THR A 32 12.345 2.460 1.490 1.00 0.62 C ATOM 419 C THR A 32 12.158 1.343 0.458 1.00 0.56 C ATOM 420 O THR A 32 12.773 0.286 0.561 1.00 0.69 O ATOM 421 CB THR A 32 11.006 2.757 2.168 1.00 0.69 C ATOM 422 OG1 THR A 32 10.462 3.969 1.630 1.00 1.07 O ATOM 423 CG2 THR A 32 11.156 2.878 3.674 1.00 0.90 C ATOM 0 H THR A 32 12.106 4.377 0.742 1.00 0.59 H new ATOM 0 HA THR A 32 13.081 2.118 2.217 1.00 0.62 H new ATOM 0 HB THR A 32 10.330 1.925 1.971 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.654 4.712 2.239 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.184 3.089 4.121 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.545 1.943 4.077 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.846 3.689 3.907 1.00 0.90 H new ATOM 431 N CYS A 33 11.317 1.580 -0.551 1.00 0.43 N ATOM 432 CA CYS A 33 11.016 0.544 -1.535 1.00 0.53 C ATOM 433 C CYS A 33 12.223 0.242 -2.427 1.00 0.58 C ATOM 434 O CYS A 33 12.241 -0.766 -3.134 1.00 0.70 O ATOM 435 CB CYS A 33 9.764 0.893 -2.363 1.00 0.63 C ATOM 436 SG CYS A 33 9.876 2.343 -3.446 1.00 0.62 S ATOM 0 H CYS A 33 10.839 2.468 -0.705 1.00 0.43 H new ATOM 0 HA CYS A 33 10.791 -0.369 -0.984 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.512 0.029 -2.978 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.934 1.047 -1.674 1.00 0.63 H new ATOM 0 HG CYS A 33 9.172 3.314 -2.945 1.00 0.62 H new ATOM 441 N LEU A 34 13.235 1.106 -2.378 1.00 0.55 N ATOM 442 CA LEU A 34 14.489 0.867 -3.092 1.00 0.69 C ATOM 443 C LEU A 34 15.344 -0.165 -2.365 1.00 0.81 C ATOM 444 O LEU A 34 16.322 -0.675 -2.910 1.00 0.97 O ATOM 445 CB LEU A 34 15.275 2.172 -3.277 1.00 0.69 C ATOM 446 CG LEU A 34 14.978 2.938 -4.571 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.486 3.066 -4.797 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.619 4.314 -4.537 1.00 1.14 C ATOM 0 H LEU A 34 13.212 1.979 -1.851 1.00 0.55 H new ATOM 0 HA LEU A 34 14.237 0.474 -4.077 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.065 2.826 -2.431 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.340 1.943 -3.246 1.00 0.69 H new ATOM 0 HG LEU A 34 15.404 2.371 -5.399 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.304 3.614 -5.722 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.043 2.073 -4.870 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.036 3.604 -3.962 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.397 4.842 -5.464 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.223 4.879 -3.694 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.699 4.210 -4.429 1.00 1.14 H new ATOM 460 N LEU A 35 14.965 -0.475 -1.130 1.00 0.82 N ATOM 461 CA LEU A 35 15.629 -1.520 -0.367 1.00 1.01 C ATOM 462 C LEU A 35 15.167 -2.878 -0.875 1.00 1.17 C ATOM 463 O LEU A 35 15.868 -3.878 -0.711 1.00 1.41 O ATOM 464 CB LEU A 35 15.302 -1.388 1.125 1.00 1.08 C ATOM 465 CG LEU A 35 15.676 -0.049 1.768 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.165 0.011 3.198 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.181 0.161 1.736 1.00 1.20 C ATOM 0 H LEU A 35 14.200 -0.015 -0.637 1.00 0.82 H new ATOM 0 HA LEU A 35 16.707 -1.423 -0.494 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.233 -1.549 1.260 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.815 -2.185 1.663 1.00 1.08 H new ATOM 0 HG LEU A 35 15.206 0.750 1.194 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.438 0.968 3.642 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.080 -0.094 3.201 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.610 -0.798 3.778 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.425 1.118 2.198 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.672 -0.642 2.285 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.527 0.158 0.702 1.00 1.20 H new ATOM 479 N GLN A 36 13.994 -2.896 -1.508 1.00 1.26 N ATOM 480 CA GLN A 36 13.446 -4.109 -2.108 1.00 1.49 C ATOM 481 C GLN A 36 13.393 -5.243 -1.094 1.00 1.78 C ATOM 482 O GLN A 36 14.166 -6.202 -1.168 1.00 2.13 O ATOM 483 CB GLN A 36 14.266 -4.520 -3.334 1.00 1.87 C ATOM 484 CG GLN A 36 14.195 -3.511 -4.467 1.00 2.28 C ATOM 485 CD GLN A 36 15.051 -3.892 -5.659 1.00 2.96 C ATOM 486 OE1 GLN A 36 14.717 -3.578 -6.799 1.00 3.43 O ATOM 487 NE2 GLN A 36 16.167 -4.555 -5.411 1.00 3.64 N ATOM 0 H GLN A 36 13.401 -2.074 -1.618 1.00 1.26 H new ATOM 0 HA GLN A 36 12.426 -3.896 -2.430 1.00 1.49 H new ATOM 0 HB2 GLN A 36 15.307 -4.653 -3.039 1.00 1.87 H new ATOM 0 HB3 GLN A 36 13.911 -5.486 -3.693 1.00 1.87 H new ATOM 0 HG2 GLN A 36 13.159 -3.409 -4.790 1.00 2.28 H new ATOM 0 HG3 GLN A 36 14.512 -2.536 -4.097 1.00 2.28 H new ATOM 0 HE21 GLN A 36 16.413 -4.799 -4.452 1.00 3.64 H new ATOM 0 HE22 GLN A 36 16.783 -4.823 -6.179 1.00 3.64 H new ATOM 496 N LEU A 37 12.493 -5.105 -0.133 1.00 2.08 N ATOM 497 CA LEU A 37 12.319 -6.103 0.907 1.00 2.72 C ATOM 498 C LEU A 37 11.444 -7.239 0.393 1.00 2.85 C ATOM 499 O LEU A 37 10.310 -7.015 -0.035 1.00 2.81 O ATOM 500 CB LEU A 37 11.684 -5.460 2.144 1.00 3.31 C ATOM 501 CG LEU A 37 12.461 -4.277 2.730 1.00 3.43 C ATOM 502 CD1 LEU A 37 11.761 -3.730 3.964 1.00 4.23 C ATOM 503 CD2 LEU A 37 13.887 -4.684 3.067 1.00 3.65 C ATOM 0 H LEU A 37 11.867 -4.303 -0.053 1.00 2.08 H new ATOM 0 HA LEU A 37 13.293 -6.508 1.183 1.00 2.72 H new ATOM 0 HB2 LEU A 37 10.680 -5.123 1.885 1.00 3.31 H new ATOM 0 HB3 LEU A 37 11.575 -6.222 2.916 1.00 3.31 H new ATOM 0 HG LEU A 37 12.496 -3.490 1.977 1.00 3.43 H new ATOM 0 HD11 LEU A 37 12.330 -2.891 4.363 1.00 4.23 H new ATOM 0 HD12 LEU A 37 10.760 -3.394 3.695 1.00 4.23 H new ATOM 0 HD13 LEU A 37 11.691 -4.513 4.719 1.00 4.23 H new ATOM 0 HD21 LEU A 37 14.421 -3.829 3.482 1.00 3.65 H new ATOM 0 HD22 LEU A 37 13.872 -5.492 3.799 1.00 3.65 H new ATOM 0 HD23 LEU A 37 14.392 -5.023 2.163 1.00 3.65 H new ATOM 515 N PRO A 38 11.978 -8.474 0.407 1.00 3.26 N ATOM 516 CA PRO A 38 11.260 -9.664 -0.064 1.00 3.56 C ATOM 517 C PRO A 38 9.963 -9.907 0.700 1.00 3.97 C ATOM 518 O PRO A 38 8.911 -10.115 0.099 1.00 4.36 O ATOM 519 CB PRO A 38 12.246 -10.812 0.188 1.00 4.10 C ATOM 520 CG PRO A 38 13.582 -10.161 0.281 1.00 4.28 C ATOM 521 CD PRO A 38 13.339 -8.803 0.870 1.00 3.69 C ATOM 0 HA PRO A 38 10.962 -9.562 -1.108 1.00 3.56 H new ATOM 0 HB2 PRO A 38 12.003 -11.346 1.106 1.00 4.10 H new ATOM 0 HB3 PRO A 38 12.218 -11.541 -0.622 1.00 4.10 H new ATOM 0 HG2 PRO A 38 14.257 -10.743 0.908 1.00 4.28 H new ATOM 0 HG3 PRO A 38 14.047 -10.083 -0.702 1.00 4.28 H new ATOM 0 HD2 PRO A 38 13.401 -8.819 1.958 1.00 3.69 H new ATOM 0 HD3 PRO A 38 14.071 -8.075 0.519 1.00 3.69 H new ATOM 529 N HIS A 39 10.047 -9.886 2.026 1.00 4.25 N ATOM 530 CA HIS A 39 8.878 -10.098 2.877 1.00 4.85 C ATOM 531 C HIS A 39 9.190 -9.724 4.323 1.00 4.99 C ATOM 532 O HIS A 39 8.764 -10.399 5.260 1.00 5.36 O ATOM 533 CB HIS A 39 8.396 -11.558 2.790 1.00 5.69 C ATOM 534 CG HIS A 39 9.460 -12.589 3.043 1.00 6.13 C ATOM 535 ND1 HIS A 39 10.022 -13.346 2.037 1.00 6.52 N ATOM 536 CD2 HIS A 39 10.054 -12.995 4.191 1.00 6.61 C ATOM 537 CE1 HIS A 39 10.914 -14.169 2.554 1.00 7.15 C ATOM 538 NE2 HIS A 39 10.955 -13.976 3.858 1.00 7.22 N ATOM 0 H HIS A 39 10.915 -9.724 2.537 1.00 4.25 H new ATOM 0 HA HIS A 39 8.077 -9.451 2.519 1.00 4.85 H new ATOM 0 HB2 HIS A 39 7.590 -11.703 3.510 1.00 5.69 H new ATOM 0 HB3 HIS A 39 7.973 -11.728 1.800 1.00 5.69 H new ATOM 0 HD2 HIS A 39 9.856 -12.617 5.183 1.00 6.61 H new ATOM 0 HE1 HIS A 39 11.510 -14.881 2.002 1.00 7.15 H new ATOM 0 HE2 HIS A 39 11.558 -14.474 4.513 1.00 7.22 H new ATOM 547 N ASP A 40 9.930 -8.639 4.492 1.00 5.13 N ATOM 548 CA ASP A 40 10.381 -8.212 5.812 1.00 5.68 C ATOM 549 C ASP A 40 9.252 -7.589 6.620 1.00 6.06 C ATOM 550 O ASP A 40 8.608 -6.641 6.179 1.00 6.61 O ATOM 551 CB ASP A 40 11.530 -7.210 5.694 1.00 6.23 C ATOM 552 CG ASP A 40 12.829 -7.854 5.261 1.00 6.42 C ATOM 553 OD1 ASP A 40 12.975 -8.156 4.059 1.00 6.75 O ATOM 554 OD2 ASP A 40 13.707 -8.069 6.118 1.00 6.54 O ATOM 0 H ASP A 40 10.233 -8.034 3.729 1.00 5.13 H new ATOM 0 HA ASP A 40 10.727 -9.104 6.333 1.00 5.68 H new ATOM 0 HB2 ASP A 40 11.258 -6.435 4.978 1.00 6.23 H new ATOM 0 HB3 ASP A 40 11.677 -6.718 6.655 1.00 6.23 H new ATOM 559 N VAL A 41 9.027 -8.136 7.803 1.00 6.04 N ATOM 560 CA VAL A 41 8.048 -7.613 8.744 1.00 6.55 C ATOM 561 C VAL A 41 8.111 -8.414 10.044 1.00 6.60 C ATOM 562 O VAL A 41 7.764 -9.599 10.088 1.00 6.87 O ATOM 563 CB VAL A 41 6.608 -7.614 8.163 1.00 6.94 C ATOM 564 CG1 VAL A 41 6.189 -8.999 7.701 1.00 7.39 C ATOM 565 CG2 VAL A 41 5.614 -7.063 9.174 1.00 7.00 C ATOM 0 H VAL A 41 9.522 -8.962 8.141 1.00 6.04 H new ATOM 0 HA VAL A 41 8.299 -6.571 8.944 1.00 6.55 H new ATOM 0 HB VAL A 41 6.610 -6.962 7.290 1.00 6.94 H new ATOM 0 HG11 VAL A 41 5.176 -8.958 7.301 1.00 7.39 H new ATOM 0 HG12 VAL A 41 6.872 -9.346 6.925 1.00 7.39 H new ATOM 0 HG13 VAL A 41 6.218 -9.688 8.545 1.00 7.39 H new ATOM 0 HG21 VAL A 41 4.613 -7.074 8.743 1.00 7.00 H new ATOM 0 HG22 VAL A 41 5.629 -7.680 10.073 1.00 7.00 H new ATOM 0 HG23 VAL A 41 5.887 -6.040 9.432 1.00 7.00 H new ATOM 575 N ALA A 42 8.598 -7.771 11.092 1.00 6.62 N ATOM 576 CA ALA A 42 8.774 -8.424 12.380 1.00 6.88 C ATOM 577 C ALA A 42 8.680 -7.403 13.503 1.00 6.52 C ATOM 578 O ALA A 42 9.568 -6.563 13.659 1.00 6.83 O ATOM 579 CB ALA A 42 10.109 -9.151 12.428 1.00 7.54 C ATOM 0 H ALA A 42 8.880 -6.791 11.076 1.00 6.62 H new ATOM 0 HA ALA A 42 7.979 -9.158 12.512 1.00 6.88 H new ATOM 0 HB1 ALA A 42 10.225 -9.634 13.398 1.00 7.54 H new ATOM 0 HB2 ALA A 42 10.141 -9.904 11.641 1.00 7.54 H new ATOM 0 HB3 ALA A 42 10.918 -8.436 12.279 1.00 7.54 H new ATOM 585 N SER A 43 7.591 -7.474 14.267 1.00 6.17 N ATOM 586 CA SER A 43 7.320 -6.514 15.334 1.00 6.07 C ATOM 587 C SER A 43 7.211 -5.105 14.754 1.00 5.48 C ATOM 588 O SER A 43 7.567 -4.115 15.397 1.00 5.80 O ATOM 589 CB SER A 43 8.415 -6.579 16.401 1.00 6.54 C ATOM 590 OG SER A 43 8.579 -7.907 16.872 1.00 6.99 O ATOM 0 H SER A 43 6.876 -8.194 14.164 1.00 6.17 H new ATOM 0 HA SER A 43 6.371 -6.769 15.806 1.00 6.07 H new ATOM 0 HB2 SER A 43 9.356 -6.216 15.986 1.00 6.54 H new ATOM 0 HB3 SER A 43 8.159 -5.922 17.232 1.00 6.54 H new ATOM 0 HG SER A 43 9.284 -7.928 17.552 1.00 6.99 H new ATOM 596 N GLY A 44 6.710 -5.032 13.530 1.00 4.95 N ATOM 597 CA GLY A 44 6.635 -3.772 12.827 1.00 4.63 C ATOM 598 C GLY A 44 7.511 -3.777 11.597 1.00 4.12 C ATOM 599 O GLY A 44 7.320 -4.608 10.708 1.00 4.28 O ATOM 0 H GLY A 44 6.351 -5.832 13.009 1.00 4.95 H new ATOM 0 HA2 GLY A 44 5.602 -3.574 12.540 1.00 4.63 H new ATOM 0 HA3 GLY A 44 6.941 -2.964 13.491 1.00 4.63 H new ATOM 603 N LEU A 45 8.490 -2.874 11.560 1.00 3.88 N ATOM 604 CA LEU A 45 9.400 -2.754 10.419 1.00 3.52 C ATOM 605 C LEU A 45 8.625 -2.498 9.138 1.00 3.24 C ATOM 606 O LEU A 45 8.725 -3.245 8.161 1.00 3.47 O ATOM 607 CB LEU A 45 10.279 -4.002 10.267 1.00 3.58 C ATOM 608 CG LEU A 45 11.545 -4.037 11.129 1.00 3.92 C ATOM 609 CD1 LEU A 45 12.471 -2.882 10.780 1.00 4.07 C ATOM 610 CD2 LEU A 45 11.205 -4.019 12.611 1.00 4.43 C ATOM 0 H LEU A 45 8.675 -2.210 12.312 1.00 3.88 H new ATOM 0 HA LEU A 45 10.054 -1.903 10.610 1.00 3.52 H new ATOM 0 HB2 LEU A 45 9.676 -4.879 10.505 1.00 3.58 H new ATOM 0 HB3 LEU A 45 10.572 -4.091 9.221 1.00 3.58 H new ATOM 0 HG LEU A 45 12.064 -4.971 10.914 1.00 3.92 H new ATOM 0 HD11 LEU A 45 13.363 -2.929 11.405 1.00 4.07 H new ATOM 0 HD12 LEU A 45 12.759 -2.951 9.731 1.00 4.07 H new ATOM 0 HD13 LEU A 45 11.956 -1.937 10.953 1.00 4.07 H new ATOM 0 HD21 LEU A 45 12.125 -4.045 13.196 1.00 4.43 H new ATOM 0 HD22 LEU A 45 10.651 -3.110 12.846 1.00 4.43 H new ATOM 0 HD23 LEU A 45 10.596 -4.889 12.855 1.00 4.43 H new ATOM 622 N PHE A 46 7.859 -1.426 9.153 1.00 3.04 N ATOM 623 CA PHE A 46 7.046 -1.036 8.011 1.00 2.96 C ATOM 624 C PHE A 46 7.880 -0.229 7.021 1.00 2.53 C ATOM 625 O PHE A 46 7.444 0.809 6.517 1.00 3.04 O ATOM 626 CB PHE A 46 5.835 -0.219 8.474 1.00 3.44 C ATOM 627 CG PHE A 46 5.034 -0.890 9.553 1.00 3.69 C ATOM 628 CD1 PHE A 46 4.266 -2.007 9.269 1.00 3.82 C ATOM 629 CD2 PHE A 46 5.043 -0.400 10.849 1.00 4.21 C ATOM 630 CE1 PHE A 46 3.522 -2.623 10.255 1.00 4.37 C ATOM 631 CE2 PHE A 46 4.301 -1.013 11.841 1.00 4.80 C ATOM 632 CZ PHE A 46 3.566 -2.137 11.556 1.00 4.83 C ATOM 0 H PHE A 46 7.780 -0.799 9.954 1.00 3.04 H new ATOM 0 HA PHE A 46 6.688 -1.938 7.514 1.00 2.96 H new ATOM 0 HB2 PHE A 46 6.178 0.750 8.837 1.00 3.44 H new ATOM 0 HB3 PHE A 46 5.188 -0.028 7.618 1.00 3.44 H new ATOM 0 HD1 PHE A 46 4.249 -2.401 8.264 1.00 3.82 H new ATOM 0 HD2 PHE A 46 5.636 0.471 11.087 1.00 4.21 H new ATOM 0 HE1 PHE A 46 2.908 -3.479 10.016 1.00 4.37 H new ATOM 0 HE2 PHE A 46 4.299 -0.607 12.842 1.00 4.80 H new ATOM 0 HZ PHE A 46 3.023 -2.642 12.341 1.00 4.83 H new ATOM 642 N CYS A 47 9.069 -0.735 6.727 1.00 1.86 N ATOM 643 CA CYS A 47 10.028 -0.035 5.883 1.00 1.61 C ATOM 644 C CYS A 47 9.781 -0.353 4.412 1.00 1.23 C ATOM 645 O CYS A 47 10.714 -0.564 3.640 1.00 1.50 O ATOM 646 CB CYS A 47 11.448 -0.444 6.277 1.00 1.96 C ATOM 647 SG CYS A 47 11.749 -0.411 8.060 1.00 2.93 S ATOM 0 H CYS A 47 9.396 -1.640 7.066 1.00 1.86 H new ATOM 0 HA CYS A 47 9.907 1.039 6.026 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.643 -1.449 5.904 1.00 1.96 H new ATOM 0 HB3 CYS A 47 12.157 0.222 5.786 1.00 1.96 H new ATOM 0 HG CYS A 47 12.974 -0.773 8.300 1.00 2.93 H new ATOM 653 N LYS A 48 8.515 -0.393 4.039 1.00 0.93 N ATOM 654 CA LYS A 48 8.124 -0.699 2.674 1.00 0.80 C ATOM 655 C LYS A 48 7.928 0.580 1.879 1.00 0.65 C ATOM 656 O LYS A 48 8.170 1.675 2.388 1.00 0.71 O ATOM 657 CB LYS A 48 6.830 -1.515 2.662 1.00 1.03 C ATOM 658 CG LYS A 48 6.905 -2.788 3.483 1.00 1.44 C ATOM 659 CD LYS A 48 7.941 -3.746 2.925 1.00 1.97 C ATOM 660 CE LYS A 48 8.130 -4.947 3.832 1.00 2.35 C ATOM 661 NZ LYS A 48 6.869 -5.712 4.020 1.00 2.76 N ATOM 0 H LYS A 48 7.733 -0.216 4.669 1.00 0.93 H new ATOM 0 HA LYS A 48 8.920 -1.285 2.214 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.017 -0.896 3.041 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.582 -1.771 1.632 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.153 -2.543 4.516 1.00 1.44 H new ATOM 0 HG3 LYS A 48 5.929 -3.273 3.496 1.00 1.44 H new ATOM 0 HD2 LYS A 48 7.633 -4.081 1.935 1.00 1.97 H new ATOM 0 HD3 LYS A 48 8.891 -3.226 2.804 1.00 1.97 H new ATOM 0 HE2 LYS A 48 8.891 -5.603 3.410 1.00 2.35 H new ATOM 0 HE3 LYS A 48 8.499 -4.613 4.802 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 7.063 -6.569 4.576 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 6.177 -5.122 4.523 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.485 -5.981 3.092 1.00 2.76 H new ATOM 675 N CYS A 49 7.505 0.436 0.631 1.00 0.54 N ATOM 676 CA CYS A 49 7.132 1.573 -0.194 1.00 0.48 C ATOM 677 C CYS A 49 6.119 2.443 0.549 1.00 0.49 C ATOM 678 O CYS A 49 4.954 2.077 0.692 1.00 0.51 O ATOM 679 CB CYS A 49 6.548 1.069 -1.523 1.00 0.45 C ATOM 680 SG CYS A 49 6.122 2.360 -2.721 1.00 0.57 S ATOM 0 H CYS A 49 7.412 -0.467 0.166 1.00 0.54 H new ATOM 0 HA CYS A 49 8.013 2.179 -0.406 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.268 0.392 -1.984 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.653 0.485 -1.309 1.00 0.45 H new ATOM 0 HG CYS A 49 6.827 3.426 -2.480 1.00 0.57 H new ATOM 685 N GLU A 50 6.584 3.586 1.039 1.00 0.56 N ATOM 686 CA GLU A 50 5.743 4.494 1.809 1.00 0.66 C ATOM 687 C GLU A 50 4.564 4.983 0.978 1.00 0.61 C ATOM 688 O GLU A 50 3.496 5.276 1.510 1.00 0.71 O ATOM 689 CB GLU A 50 6.574 5.672 2.312 1.00 0.83 C ATOM 690 CG GLU A 50 7.742 5.244 3.186 1.00 0.95 C ATOM 691 CD GLU A 50 8.635 6.401 3.574 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.532 6.752 2.782 1.00 1.91 O ATOM 693 OE2 GLU A 50 8.445 6.962 4.671 1.00 1.80 O ATOM 0 H GLU A 50 7.544 3.907 0.916 1.00 0.56 H new ATOM 0 HA GLU A 50 5.343 3.953 2.667 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.953 6.233 1.458 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.932 6.347 2.878 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.360 4.767 4.088 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.332 4.497 2.656 1.00 0.95 H new ATOM 700 N ARG A 51 4.751 5.029 -0.335 1.00 0.56 N ATOM 701 CA ARG A 51 3.687 5.438 -1.241 1.00 0.61 C ATOM 702 C ARG A 51 2.836 4.240 -1.647 1.00 0.53 C ATOM 703 O ARG A 51 2.375 4.147 -2.782 1.00 0.65 O ATOM 704 CB ARG A 51 4.257 6.124 -2.474 1.00 0.74 C ATOM 705 CG ARG A 51 5.208 7.258 -2.136 1.00 0.90 C ATOM 706 CD ARG A 51 5.702 7.967 -3.381 1.00 1.18 C ATOM 707 NE ARG A 51 6.739 8.950 -3.068 1.00 1.63 N ATOM 708 CZ ARG A 51 7.444 9.615 -3.983 1.00 2.18 C ATOM 709 NH1 ARG A 51 7.218 9.414 -5.275 1.00 2.32 N ATOM 710 NH2 ARG A 51 8.382 10.474 -3.606 1.00 3.10 N ATOM 0 H ARG A 51 5.629 4.788 -0.795 1.00 0.56 H new ATOM 0 HA ARG A 51 3.053 6.152 -0.715 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.781 5.387 -3.083 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.437 6.513 -3.078 1.00 0.74 H new ATOM 0 HG2 ARG A 51 4.704 7.973 -1.486 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.059 6.865 -1.579 1.00 0.90 H new ATOM 0 HD2 ARG A 51 6.096 7.234 -4.085 1.00 1.18 H new ATOM 0 HD3 ARG A 51 4.866 8.464 -3.873 1.00 1.18 H new ATOM 0 HE ARG A 51 6.935 9.139 -2.085 1.00 1.63 H new ATOM 0 HH11 ARG A 51 6.503 8.749 -5.570 1.00 2.32 H new ATOM 0 HH12 ARG A 51 7.759 9.924 -5.973 1.00 2.32 H new ATOM 0 HH21 ARG A 51 8.565 10.627 -2.614 1.00 3.10 H new ATOM 0 HH22 ARG A 51 8.920 10.982 -4.308 1.00 3.10 H new ATOM 724 N ARG A 52 2.683 3.301 -0.725 1.00 0.44 N ATOM 725 CA ARG A 52 1.701 2.234 -0.865 1.00 0.47 C ATOM 726 C ARG A 52 0.648 2.382 0.219 1.00 0.47 C ATOM 727 O ARG A 52 -0.395 1.726 0.202 1.00 0.63 O ATOM 728 CB ARG A 52 2.355 0.859 -0.777 1.00 0.55 C ATOM 729 CG ARG A 52 3.107 0.470 -2.035 1.00 0.65 C ATOM 730 CD ARG A 52 2.216 0.540 -3.264 1.00 0.85 C ATOM 731 NE ARG A 52 0.857 0.072 -2.993 1.00 0.91 N ATOM 732 CZ ARG A 52 0.417 -1.154 -3.284 1.00 1.41 C ATOM 733 NH1 ARG A 52 1.260 -2.080 -3.726 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.863 -1.462 -3.103 1.00 1.74 N ATOM 0 H ARG A 52 3.230 3.256 0.134 1.00 0.44 H new ATOM 0 HA ARG A 52 1.237 2.315 -1.848 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.043 0.845 0.068 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.588 0.112 -0.575 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.963 1.132 -2.167 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.500 -0.541 -1.927 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.179 1.568 -3.625 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.653 -0.062 -4.061 1.00 0.85 H new ATOM 0 HE ARG A 52 0.205 0.723 -2.555 1.00 0.91 H new ATOM 0 HH11 ARG A 52 2.248 -1.856 -3.844 1.00 1.79 H new ATOM 0 HH12 ARG A 52 0.920 -3.016 -3.947 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.510 -0.761 -2.741 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.198 -2.399 -3.326 1.00 1.74 H new ATOM 748 N ARG A 53 0.947 3.262 1.157 1.00 0.47 N ATOM 749 CA ARG A 53 0.038 3.585 2.239 1.00 0.53 C ATOM 750 C ARG A 53 -0.978 4.598 1.746 1.00 0.44 C ATOM 751 O ARG A 53 -0.608 5.710 1.370 1.00 0.45 O ATOM 752 CB ARG A 53 0.796 4.182 3.429 1.00 0.68 C ATOM 753 CG ARG A 53 1.958 3.341 3.932 1.00 1.16 C ATOM 754 CD ARG A 53 2.700 4.069 5.041 1.00 1.17 C ATOM 755 NE ARG A 53 3.901 3.357 5.483 1.00 1.68 N ATOM 756 CZ ARG A 53 4.952 3.959 6.047 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.941 5.273 6.247 1.00 1.82 N ATOM 758 NH2 ARG A 53 6.010 3.251 6.423 1.00 2.90 N ATOM 0 H ARG A 53 1.829 3.773 1.189 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.458 2.670 2.562 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.173 5.165 3.145 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.094 4.334 4.249 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.589 2.384 4.300 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.641 3.125 3.110 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.980 5.063 4.693 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.031 4.206 5.891 1.00 1.17 H new ATOM 0 HE ARG A 53 3.937 2.346 5.353 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.129 5.824 5.970 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.745 5.730 6.678 1.00 1.82 H new ATOM 0 HH21 ARG A 53 6.024 2.241 6.282 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.809 3.717 6.853 1.00 2.90 H new ATOM 772 N CYS A 54 -2.241 4.204 1.704 1.00 0.46 N ATOM 773 CA CYS A 54 -3.307 5.117 1.328 1.00 0.46 C ATOM 774 C CYS A 54 -3.238 6.385 2.178 1.00 0.52 C ATOM 775 O CYS A 54 -3.409 6.338 3.396 1.00 0.69 O ATOM 776 CB CYS A 54 -4.665 4.439 1.488 1.00 0.59 C ATOM 777 SG CYS A 54 -6.060 5.466 0.978 1.00 0.64 S ATOM 0 H CYS A 54 -2.552 3.258 1.926 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.181 5.393 0.281 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.672 3.518 0.904 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.798 4.155 2.532 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.696 6.236 -0.004 1.00 0.64 H new ATOM 782 N LEU A 55 -2.993 7.517 1.526 1.00 0.51 N ATOM 783 CA LEU A 55 -2.791 8.782 2.226 1.00 0.64 C ATOM 784 C LEU A 55 -4.109 9.322 2.775 1.00 0.78 C ATOM 785 O LEU A 55 -4.124 10.173 3.663 1.00 0.97 O ATOM 786 CB LEU A 55 -2.158 9.831 1.294 1.00 0.72 C ATOM 787 CG LEU A 55 -0.753 9.518 0.747 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.174 9.051 1.858 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.808 8.496 -0.380 1.00 1.07 C ATOM 0 H LEU A 55 -2.929 7.585 0.510 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.114 8.589 3.058 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.827 9.980 0.446 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.110 10.778 1.832 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.349 10.443 0.335 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.159 8.837 1.444 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.260 9.833 2.613 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.232 8.148 2.315 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.201 8.299 -0.742 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.248 7.570 -0.010 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.416 8.886 -1.196 1.00 1.07 H new ATOM 801 N ARG A 56 -5.214 8.815 2.243 1.00 0.86 N ATOM 802 CA ARG A 56 -6.535 9.252 2.642 1.00 1.10 C ATOM 803 C ARG A 56 -7.454 8.046 2.709 1.00 1.27 C ATOM 804 O ARG A 56 -8.290 7.846 1.829 1.00 1.87 O ATOM 805 CB ARG A 56 -7.102 10.266 1.648 1.00 1.24 C ATOM 806 CG ARG A 56 -6.243 11.504 1.458 1.00 1.28 C ATOM 807 CD ARG A 56 -6.915 12.512 0.539 1.00 1.54 C ATOM 808 NE ARG A 56 -7.383 11.897 -0.703 1.00 1.89 N ATOM 809 CZ ARG A 56 -6.946 12.225 -1.921 1.00 2.58 C ATOM 810 NH1 ARG A 56 -5.992 13.137 -2.075 1.00 2.98 N ATOM 811 NH2 ARG A 56 -7.470 11.631 -2.984 1.00 3.38 N ATOM 0 H ARG A 56 -5.214 8.091 1.525 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.464 9.732 3.618 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.232 9.777 0.683 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.092 10.573 1.986 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.049 11.966 2.426 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.277 11.218 1.042 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.758 12.969 1.057 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.213 13.313 0.305 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.092 11.167 -0.634 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -5.586 13.594 -1.258 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -5.665 13.380 -3.010 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -8.201 10.929 -2.868 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -7.142 11.876 -3.918 1.00 3.38 H new ATOM 825 N ILE A 57 -7.248 7.216 3.716 1.00 1.08 N ATOM 826 CA ILE A 57 -8.081 6.037 3.918 1.00 1.25 C ATOM 827 C ILE A 57 -9.512 6.439 4.258 1.00 1.56 C ATOM 828 O ILE A 57 -9.849 6.681 5.418 1.00 1.90 O ATOM 829 CB ILE A 57 -7.519 5.116 5.028 1.00 1.42 C ATOM 830 CG1 ILE A 57 -6.117 4.638 4.652 1.00 1.57 C ATOM 831 CG2 ILE A 57 -8.439 3.920 5.250 1.00 1.61 C ATOM 832 CD1 ILE A 57 -5.430 3.833 5.731 1.00 2.03 C ATOM 0 H ILE A 57 -6.510 7.334 4.410 1.00 1.08 H new ATOM 0 HA ILE A 57 -8.076 5.479 2.982 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.464 5.686 5.956 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -6.181 4.033 3.748 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.501 5.505 4.413 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -8.027 3.285 6.034 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -9.427 4.271 5.549 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.522 3.348 4.326 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -4.441 3.532 5.386 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.331 4.440 6.631 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -6.022 2.946 5.955 1.00 2.03 H new ATOM 844 N VAL A 58 -10.337 6.540 3.228 1.00 1.83 N ATOM 845 CA VAL A 58 -11.744 6.859 3.390 1.00 2.29 C ATOM 846 C VAL A 58 -12.596 5.664 2.980 1.00 2.61 C ATOM 847 O VAL A 58 -12.072 4.695 2.421 1.00 3.10 O ATOM 848 CB VAL A 58 -12.149 8.097 2.558 1.00 2.90 C ATOM 849 CG1 VAL A 58 -11.355 9.319 2.991 1.00 3.34 C ATOM 850 CG2 VAL A 58 -11.961 7.838 1.071 1.00 3.59 C ATOM 0 H VAL A 58 -10.050 6.403 2.259 1.00 1.83 H new ATOM 0 HA VAL A 58 -11.913 7.091 4.441 1.00 2.29 H new ATOM 0 HB VAL A 58 -13.206 8.292 2.738 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -11.656 10.179 2.393 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -11.548 9.524 4.044 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -10.291 9.131 2.847 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -12.253 8.724 0.508 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -10.914 7.609 0.871 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -12.581 6.994 0.767 1.00 3.59 H new ATOM 860 N GLU A 59 -13.899 5.743 3.252 1.00 2.90 N ATOM 861 CA GLU A 59 -14.827 4.651 2.974 1.00 3.62 C ATOM 862 C GLU A 59 -14.334 3.360 3.621 1.00 3.99 C ATOM 863 O GLU A 59 -14.073 2.363 2.943 1.00 4.50 O ATOM 864 CB GLU A 59 -15.009 4.459 1.466 1.00 4.22 C ATOM 865 CG GLU A 59 -15.486 5.707 0.741 1.00 5.05 C ATOM 866 CD GLU A 59 -15.725 5.465 -0.734 1.00 5.92 C ATOM 867 OE1 GLU A 59 -14.752 5.204 -1.467 1.00 6.32 O ATOM 868 OE2 GLU A 59 -16.893 5.528 -1.171 1.00 6.43 O ATOM 0 H GLU A 59 -14.338 6.564 3.670 1.00 2.90 H new ATOM 0 HA GLU A 59 -15.796 4.909 3.401 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -14.061 4.139 1.033 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -15.725 3.655 1.295 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -16.408 6.061 1.202 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -14.746 6.498 0.861 1.00 5.05 H new ATOM 875 N ARG A 60 -14.211 3.390 4.941 1.00 4.20 N ATOM 876 CA ARG A 60 -13.641 2.281 5.694 1.00 4.93 C ATOM 877 C ARG A 60 -14.702 1.233 6.014 1.00 5.45 C ATOM 878 O ARG A 60 -14.885 0.847 7.168 1.00 5.73 O ATOM 879 CB ARG A 60 -13.013 2.806 6.986 1.00 5.41 C ATOM 880 CG ARG A 60 -12.006 3.920 6.752 1.00 5.87 C ATOM 881 CD ARG A 60 -11.576 4.573 8.054 1.00 6.36 C ATOM 882 NE ARG A 60 -10.795 5.788 7.820 1.00 6.75 N ATOM 883 CZ ARG A 60 -10.727 6.808 8.673 1.00 7.45 C ATOM 884 NH1 ARG A 60 -11.378 6.758 9.828 1.00 7.84 N ATOM 885 NH2 ARG A 60 -10.012 7.884 8.366 1.00 8.03 N ATOM 0 H ARG A 60 -14.502 4.179 5.518 1.00 4.20 H new ATOM 0 HA ARG A 60 -12.873 1.807 5.083 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -13.802 3.170 7.644 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -12.521 1.983 7.504 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -11.131 3.518 6.241 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -12.442 4.672 6.095 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -12.457 4.816 8.647 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -10.984 3.867 8.637 1.00 6.36 H new ATOM 0 HE ARG A 60 -10.270 5.858 6.949 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -11.933 5.936 10.065 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -11.323 7.542 10.479 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -9.515 7.929 7.477 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -9.960 8.665 9.020 1.00 8.03 H new ATOM 899 N SER A 61 -15.400 0.785 4.984 1.00 5.94 N ATOM 900 CA SER A 61 -16.432 -0.225 5.138 1.00 6.75 C ATOM 901 C SER A 61 -15.803 -1.613 5.113 1.00 7.47 C ATOM 902 O SER A 61 -15.620 -2.164 4.010 1.00 7.86 O ATOM 903 CB SER A 61 -17.476 -0.086 4.023 1.00 7.03 C ATOM 904 OG SER A 61 -18.522 -1.036 4.164 1.00 7.20 O ATOM 905 OXT SER A 61 -15.475 -2.139 6.196 1.00 7.87 O ATOM 0 H SER A 61 -15.269 1.108 4.025 1.00 5.94 H new ATOM 0 HA SER A 61 -16.932 -0.084 6.097 1.00 6.75 H new ATOM 0 HB2 SER A 61 -17.894 0.921 4.038 1.00 7.03 H new ATOM 0 HB3 SER A 61 -16.994 -0.216 3.054 1.00 7.03 H new ATOM 0 HG SER A 61 -19.170 -0.919 3.439 1.00 7.20 H new TER 911 SER A 61