USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 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 10 HIS : no HD1:sc=-0.00133 X(o=-0.25,f=-0.37) USER MOD Set 1.2: A 22 TYR OH : rot -105:sc= -0.248 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.28 X(o=-0.28,f=0) USER MOD Single : A 21 MET CE :methyl -167:sc= 0 (180deg=-0.159) USER MOD Single : A 28 LYS NZ :NH3+ -170:sc= 1.1 (180deg=0.66) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= -2.21! (180deg=-2.28!) USER MOD ----------------------------------------------------------------- ATOM 28 N ASP A 3 11.885 -5.626 2.869 1.00 4.10 N ATOM 29 CA ASP A 3 13.200 -6.044 3.359 1.00 4.30 C ATOM 30 C ASP A 3 13.958 -4.856 3.903 1.00 4.35 C ATOM 31 O ASP A 3 14.760 -4.957 4.831 1.00 4.55 O ATOM 32 CB ASP A 3 14.011 -6.738 2.261 1.00 4.70 C ATOM 33 CG ASP A 3 15.443 -7.016 2.681 1.00 5.28 C ATOM 34 OD1 ASP A 3 15.677 -8.030 3.377 1.00 5.67 O ATOM 35 OD2 ASP A 3 16.341 -6.228 2.313 1.00 5.68 O1- ATOM 0 HA ASP A 3 13.045 -6.763 4.163 1.00 4.30 H new ATOM 0 HB2 ASP A 3 13.526 -7.677 1.994 1.00 4.70 H new ATOM 0 HB3 ASP A 3 14.013 -6.115 1.367 1.00 4.70 H new ATOM 40 N SER A 4 13.661 -3.735 3.323 1.00 4.56 N ATOM 41 CA SER A 4 14.239 -2.472 3.728 1.00 4.99 C ATOM 42 C SER A 4 13.153 -1.584 4.312 1.00 4.83 C ATOM 43 O SER A 4 12.248 -1.154 3.597 1.00 5.15 O ATOM 44 CB SER A 4 14.899 -1.783 2.532 1.00 5.57 C ATOM 45 OG SER A 4 15.827 -2.645 1.892 1.00 5.93 O ATOM 0 H SER A 4 13.005 -3.660 2.546 1.00 4.56 H new ATOM 0 HA SER A 4 15.002 -2.653 4.485 1.00 4.99 H new ATOM 0 HB2 SER A 4 14.134 -1.474 1.819 1.00 5.57 H new ATOM 0 HB3 SER A 4 15.408 -0.879 2.865 1.00 5.57 H new ATOM 0 HG SER A 4 16.233 -2.181 1.130 1.00 5.93 H new ATOM 51 N GLU A 5 13.219 -1.350 5.616 1.00 4.71 N ATOM 52 CA GLU A 5 12.255 -0.485 6.274 1.00 4.83 C ATOM 53 C GLU A 5 12.353 0.925 5.712 1.00 4.42 C ATOM 54 O GLU A 5 13.391 1.584 5.811 1.00 4.64 O ATOM 55 CB GLU A 5 12.453 -0.483 7.791 1.00 5.47 C ATOM 56 CG GLU A 5 13.826 -0.020 8.247 1.00 5.80 C ATOM 57 CD GLU A 5 13.918 0.079 9.751 1.00 6.26 C ATOM 58 OE1 GLU A 5 13.434 1.080 10.315 1.00 6.55 O1- ATOM 59 OE2 GLU A 5 14.490 -0.838 10.377 1.00 6.56 O ATOM 0 H GLU A 5 13.927 -1.746 6.234 1.00 4.71 H new ATOM 0 HA GLU A 5 11.256 -0.873 6.077 1.00 4.83 H new ATOM 0 HB2 GLU A 5 11.698 0.161 8.242 1.00 5.47 H new ATOM 0 HB3 GLU A 5 12.279 -1.491 8.169 1.00 5.47 H new ATOM 0 HG2 GLU A 5 14.583 -0.715 7.882 1.00 5.80 H new ATOM 0 HG3 GLU A 5 14.046 0.952 7.805 1.00 5.80 H new ATOM 66 N CYS A 6 11.276 1.368 5.102 1.00 4.12 N ATOM 67 CA CYS A 6 11.259 2.645 4.423 1.00 3.84 C ATOM 68 C CYS A 6 11.134 3.788 5.417 1.00 3.98 C ATOM 69 O CYS A 6 10.414 3.682 6.411 1.00 4.05 O ATOM 70 CB CYS A 6 10.094 2.679 3.440 1.00 3.51 C ATOM 71 SG CYS A 6 10.065 1.260 2.301 1.00 3.47 S ATOM 0 H CYS A 6 10.394 0.858 5.062 1.00 4.12 H new ATOM 0 HA CYS A 6 12.199 2.767 3.884 1.00 3.84 H new ATOM 0 HB2 CYS A 6 9.158 2.706 3.998 1.00 3.51 H new ATOM 0 HB3 CYS A 6 10.145 3.600 2.859 1.00 3.51 H new ATOM 76 N PRO A 7 11.877 4.876 5.190 1.00 4.24 N ATOM 77 CA PRO A 7 11.676 6.126 5.912 1.00 4.49 C ATOM 78 C PRO A 7 10.357 6.758 5.491 1.00 4.13 C ATOM 79 O PRO A 7 9.898 6.532 4.373 1.00 3.87 O ATOM 80 CB PRO A 7 12.860 7.003 5.482 1.00 4.95 C ATOM 81 CG PRO A 7 13.815 6.075 4.809 1.00 5.01 C ATOM 82 CD PRO A 7 12.979 4.975 4.229 1.00 4.51 C ATOM 0 HA PRO A 7 11.632 5.993 6.993 1.00 4.49 H new ATOM 0 HB2 PRO A 7 12.538 7.794 4.805 1.00 4.95 H new ATOM 0 HB3 PRO A 7 13.323 7.488 6.342 1.00 4.95 H new ATOM 0 HG2 PRO A 7 14.377 6.590 4.030 1.00 5.01 H new ATOM 0 HG3 PRO A 7 14.542 5.680 5.519 1.00 5.01 H new ATOM 0 HD2 PRO A 7 12.624 5.220 3.228 1.00 4.51 H new ATOM 0 HD3 PRO A 7 13.535 4.041 4.151 1.00 4.51 H new ATOM 90 N LEU A 8 9.779 7.562 6.381 1.00 4.29 N ATOM 91 CA LEU A 8 8.404 8.075 6.250 1.00 4.25 C ATOM 92 C LEU A 8 8.079 8.694 4.883 1.00 3.81 C ATOM 93 O LEU A 8 6.911 8.809 4.519 1.00 3.84 O ATOM 94 CB LEU A 8 8.113 9.118 7.338 1.00 4.90 C ATOM 95 CG LEU A 8 8.867 10.453 7.216 1.00 5.74 C ATOM 96 CD1 LEU A 8 8.232 11.497 8.117 1.00 6.22 C ATOM 97 CD2 LEU A 8 10.339 10.291 7.570 1.00 6.44 C ATOM 0 H LEU A 8 10.252 7.883 7.226 1.00 4.29 H new ATOM 0 HA LEU A 8 7.768 7.197 6.361 1.00 4.25 H new ATOM 0 HB2 LEU A 8 7.043 9.327 7.335 1.00 4.90 H new ATOM 0 HB3 LEU A 8 8.349 8.678 8.307 1.00 4.90 H new ATOM 0 HG LEU A 8 8.800 10.781 6.179 1.00 5.74 H new ATOM 0 HD11 LEU A 8 8.774 12.438 8.022 1.00 6.22 H new ATOM 0 HD12 LEU A 8 7.193 11.646 7.825 1.00 6.22 H new ATOM 0 HD13 LEU A 8 8.273 11.158 9.152 1.00 6.22 H new ATOM 0 HD21 LEU A 8 10.844 11.252 7.474 1.00 6.44 H new ATOM 0 HD22 LEU A 8 10.429 9.934 8.596 1.00 6.44 H new ATOM 0 HD23 LEU A 8 10.799 9.570 6.894 1.00 6.44 H new ATOM 109 N SER A 9 9.093 9.078 4.128 1.00 3.66 N ATOM 110 CA SER A 9 8.894 9.758 2.870 1.00 3.62 C ATOM 111 C SER A 9 8.471 8.763 1.805 1.00 3.27 C ATOM 112 O SER A 9 7.692 9.088 0.922 1.00 3.28 O ATOM 113 CB SER A 9 10.182 10.466 2.453 1.00 3.98 C ATOM 114 OG SER A 9 10.697 11.240 3.521 1.00 4.43 O ATOM 0 H SER A 9 10.072 8.926 4.372 1.00 3.66 H new ATOM 0 HA SER A 9 8.106 10.502 2.986 1.00 3.62 H new ATOM 0 HB2 SER A 9 10.923 9.730 2.141 1.00 3.98 H new ATOM 0 HB3 SER A 9 9.988 11.107 1.593 1.00 3.98 H new ATOM 0 HG SER A 9 11.522 11.684 3.235 1.00 4.43 H new ATOM 120 N HIS A 10 8.951 7.532 1.925 1.00 3.23 N ATOM 121 CA HIS A 10 8.654 6.509 0.935 1.00 3.27 C ATOM 122 C HIS A 10 7.288 5.882 1.191 1.00 2.73 C ATOM 123 O HIS A 10 6.742 5.181 0.337 1.00 2.62 O ATOM 124 CB HIS A 10 9.747 5.437 0.910 1.00 4.03 C ATOM 125 CG HIS A 10 10.905 5.786 0.024 1.00 4.87 C ATOM 126 ND1 HIS A 10 11.925 6.629 0.405 1.00 5.48 N ATOM 127 CD2 HIS A 10 11.196 5.400 -1.240 1.00 5.59 C ATOM 128 CE1 HIS A 10 12.789 6.746 -0.585 1.00 6.39 C ATOM 129 NE2 HIS A 10 12.373 6.011 -1.596 1.00 6.46 N ATOM 0 H HIS A 10 9.544 7.220 2.694 1.00 3.23 H new ATOM 0 HA HIS A 10 8.628 6.989 -0.044 1.00 3.27 H new ATOM 0 HB2 HIS A 10 10.111 5.277 1.925 1.00 4.03 H new ATOM 0 HB3 HIS A 10 9.314 4.495 0.574 1.00 4.03 H new ATOM 0 HD2 HIS A 10 10.610 4.734 -1.856 1.00 5.59 H new ATOM 0 HE1 HIS A 10 13.688 7.345 -0.569 1.00 6.39 H new ATOM 0 HE2 HIS A 10 12.847 5.912 -2.494 1.00 6.46 H new ATOM 138 N ASP A 11 6.749 6.139 2.376 1.00 2.74 N ATOM 139 CA ASP A 11 5.414 5.690 2.742 1.00 2.64 C ATOM 140 C ASP A 11 4.430 6.816 2.464 1.00 2.26 C ATOM 141 O ASP A 11 3.380 6.624 1.856 1.00 2.27 O ATOM 142 CB ASP A 11 5.347 5.323 4.233 1.00 3.46 C ATOM 143 CG ASP A 11 6.368 4.283 4.649 1.00 4.20 C ATOM 144 OD1 ASP A 11 7.560 4.629 4.795 1.00 4.80 O1- ATOM 145 OD2 ASP A 11 5.988 3.108 4.815 1.00 4.53 O ATOM 0 H ASP A 11 7.225 6.664 3.109 1.00 2.74 H new ATOM 0 HA ASP A 11 5.166 4.805 2.156 1.00 2.64 H new ATOM 0 HB2 ASP A 11 5.496 6.224 4.827 1.00 3.46 H new ATOM 0 HB3 ASP A 11 4.348 4.952 4.463 1.00 3.46 H new ATOM 150 N GLY A 12 4.816 8.007 2.897 1.00 2.34 N ATOM 151 CA GLY A 12 3.984 9.181 2.752 1.00 2.66 C ATOM 152 C GLY A 12 3.907 9.662 1.321 1.00 2.53 C ATOM 153 O GLY A 12 2.953 10.348 0.945 1.00 3.02 O ATOM 0 H GLY A 12 5.710 8.181 3.355 1.00 2.34 H new ATOM 0 HA2 GLY A 12 2.980 8.957 3.111 1.00 2.66 H new ATOM 0 HA3 GLY A 12 4.377 9.981 3.380 1.00 2.66 H new ATOM 157 N TYR A 13 4.910 9.313 0.522 1.00 2.32 N ATOM 158 CA TYR A 13 4.904 9.653 -0.904 1.00 2.71 C ATOM 159 C TYR A 13 3.773 8.930 -1.635 1.00 2.33 C ATOM 160 O TYR A 13 3.434 9.269 -2.767 1.00 2.85 O ATOM 161 CB TYR A 13 6.240 9.293 -1.551 1.00 3.18 C ATOM 162 CG TYR A 13 6.370 9.775 -2.975 1.00 3.93 C ATOM 163 CD1 TYR A 13 6.334 11.131 -3.267 1.00 4.79 C ATOM 164 CD2 TYR A 13 6.519 8.878 -4.027 1.00 4.13 C ATOM 165 CE1 TYR A 13 6.446 11.583 -4.565 1.00 5.67 C ATOM 166 CE2 TYR A 13 6.632 9.323 -5.328 1.00 4.96 C ATOM 167 CZ TYR A 13 6.592 10.676 -5.595 1.00 5.68 C ATOM 168 OH TYR A 13 6.705 11.124 -6.892 1.00 6.63 O ATOM 0 H TYR A 13 5.734 8.798 0.831 1.00 2.32 H new ATOM 0 HA TYR A 13 4.745 10.728 -0.985 1.00 2.71 H new ATOM 0 HB2 TYR A 13 7.049 9.719 -0.957 1.00 3.18 H new ATOM 0 HB3 TYR A 13 6.365 8.210 -1.530 1.00 3.18 H new ATOM 0 HD1 TYR A 13 6.216 11.844 -2.465 1.00 4.79 H new ATOM 0 HD2 TYR A 13 6.547 7.818 -3.823 1.00 4.13 H new ATOM 0 HE1 TYR A 13 6.420 12.642 -4.775 1.00 5.67 H new ATOM 0 HE2 TYR A 13 6.751 8.615 -6.135 1.00 4.96 H new ATOM 0 HH TYR A 13 6.802 10.358 -7.495 1.00 6.63 H new ATOM 178 N CYS A 14 3.196 7.937 -0.979 1.00 1.67 N ATOM 179 CA CYS A 14 2.122 7.153 -1.569 1.00 1.32 C ATOM 180 C CYS A 14 0.831 7.980 -1.675 1.00 1.16 C ATOM 181 O CYS A 14 0.860 9.203 -1.549 1.00 1.33 O ATOM 182 CB CYS A 14 1.893 5.897 -0.741 1.00 1.13 C ATOM 183 SG CYS A 14 1.364 4.440 -1.703 1.00 1.50 S ATOM 0 H CYS A 14 3.454 7.653 -0.034 1.00 1.67 H new ATOM 0 HA CYS A 14 2.411 6.864 -2.579 1.00 1.32 H new ATOM 0 HB2 CYS A 14 2.815 5.652 -0.213 1.00 1.13 H new ATOM 0 HB3 CYS A 14 1.139 6.109 0.017 1.00 1.13 H new ATOM 188 N LEU A 15 -0.308 7.321 -1.870 1.00 1.00 N ATOM 189 CA LEU A 15 -1.508 8.032 -2.302 1.00 1.03 C ATOM 190 C LEU A 15 -2.402 8.474 -1.148 1.00 0.99 C ATOM 191 O LEU A 15 -2.296 9.608 -0.685 1.00 1.14 O ATOM 192 CB LEU A 15 -2.298 7.196 -3.307 1.00 1.13 C ATOM 193 CG LEU A 15 -1.507 6.776 -4.545 1.00 1.24 C ATOM 194 CD1 LEU A 15 -2.424 6.126 -5.565 1.00 1.41 C ATOM 195 CD2 LEU A 15 -0.792 7.970 -5.167 1.00 1.36 C ATOM 0 H LEU A 15 -0.426 6.316 -1.739 1.00 1.00 H new ATOM 0 HA LEU A 15 -1.163 8.945 -2.786 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -2.666 6.301 -2.806 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -3.172 7.764 -3.626 1.00 1.13 H new ATOM 0 HG LEU A 15 -0.755 6.051 -4.234 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -1.845 5.833 -6.441 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -2.889 5.244 -5.126 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -3.198 6.834 -5.862 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -0.236 7.644 -6.046 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -1.525 8.721 -5.459 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -0.102 8.400 -4.441 1.00 1.36 H new ATOM 207 N HIS A 16 -3.271 7.595 -0.663 1.00 0.93 N ATOM 208 CA HIS A 16 -4.315 8.042 0.267 1.00 1.00 C ATOM 209 C HIS A 16 -3.982 7.685 1.697 1.00 0.89 C ATOM 210 O HIS A 16 -4.862 7.640 2.554 1.00 1.07 O ATOM 211 CB HIS A 16 -5.686 7.465 -0.106 1.00 1.12 C ATOM 212 CG HIS A 16 -6.337 8.126 -1.281 1.00 1.52 C ATOM 213 ND1 HIS A 16 -7.543 8.785 -1.195 1.00 1.96 N ATOM 214 CD2 HIS A 16 -5.957 8.209 -2.577 1.00 2.25 C ATOM 215 CE1 HIS A 16 -7.878 9.243 -2.386 1.00 2.38 C ATOM 216 NE2 HIS A 16 -6.933 8.907 -3.243 1.00 2.63 N ATOM 0 H HIS A 16 -3.281 6.600 -0.885 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.360 9.128 0.185 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.573 6.402 -0.319 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -6.348 7.549 0.756 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -5.054 7.802 -3.007 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -8.774 9.799 -2.620 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -6.928 9.130 -4.238 1.00 2.63 H new ATOM 225 N ASP A 17 -2.703 7.472 1.934 1.00 0.86 N ATOM 226 CA ASP A 17 -2.187 7.059 3.242 1.00 1.00 C ATOM 227 C ASP A 17 -0.758 6.584 3.067 1.00 1.18 C ATOM 228 O ASP A 17 0.173 7.159 3.629 1.00 1.70 O ATOM 229 CB ASP A 17 -3.025 5.924 3.847 1.00 1.04 C ATOM 230 CG ASP A 17 -2.825 5.771 5.344 1.00 1.63 C ATOM 231 OD1 ASP A 17 -1.747 5.286 5.753 1.00 2.24 O ATOM 232 OD2 ASP A 17 -3.728 6.144 6.118 1.00 1.85 O1- ATOM 0 H ASP A 17 -1.979 7.579 1.224 1.00 0.86 H new ATOM 0 HA ASP A 17 -2.236 7.911 3.920 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -4.080 6.111 3.644 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.767 4.987 3.354 1.00 1.04 H new ATOM 237 N GLY A 18 -0.599 5.577 2.217 1.00 0.95 N ATOM 238 CA GLY A 18 0.708 5.045 1.895 1.00 1.21 C ATOM 239 C GLY A 18 1.477 4.368 3.024 1.00 1.10 C ATOM 240 O GLY A 18 1.674 4.925 4.102 1.00 1.52 O ATOM 0 H GLY A 18 -1.370 5.113 1.737 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.590 4.324 1.086 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.320 5.860 1.510 1.00 1.21 H new ATOM 244 N VAL A 19 1.935 3.162 2.719 1.00 0.91 N ATOM 245 CA VAL A 19 2.900 2.422 3.532 1.00 1.07 C ATOM 246 C VAL A 19 3.825 1.688 2.569 1.00 1.00 C ATOM 247 O VAL A 19 3.357 1.101 1.599 1.00 1.13 O ATOM 248 CB VAL A 19 2.229 1.413 4.505 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.255 0.461 5.109 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.486 2.143 5.616 1.00 1.72 C ATOM 0 H VAL A 19 1.642 2.657 1.883 1.00 0.91 H new ATOM 0 HA VAL A 19 3.444 3.124 4.163 1.00 1.07 H new ATOM 0 HB VAL A 19 1.514 0.829 3.926 1.00 1.35 H new ATOM 0 HG11 VAL A 19 2.754 -0.232 5.785 1.00 1.72 H new ATOM 0 HG12 VAL A 19 3.745 -0.099 4.312 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.000 1.033 5.662 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.025 1.416 6.284 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.187 2.759 6.179 1.00 1.72 H new ATOM 0 HG23 VAL A 19 0.713 2.777 5.181 1.00 1.72 H new ATOM 260 N CYS A 20 5.112 1.698 2.832 1.00 1.23 N ATOM 261 CA CYS A 20 6.088 1.323 1.821 1.00 1.28 C ATOM 262 C CYS A 20 6.608 -0.099 1.989 1.00 1.34 C ATOM 263 O CYS A 20 7.095 -0.477 3.057 1.00 1.82 O ATOM 264 CB CYS A 20 7.258 2.306 1.869 1.00 2.07 C ATOM 265 SG CYS A 20 8.709 1.795 0.896 1.00 2.91 S ATOM 0 H CYS A 20 5.512 1.960 3.733 1.00 1.23 H new ATOM 0 HA CYS A 20 5.585 1.361 0.855 1.00 1.28 H new ATOM 0 HB2 CYS A 20 6.917 3.276 1.508 1.00 2.07 H new ATOM 0 HB3 CYS A 20 7.561 2.441 2.907 1.00 2.07 H new ATOM 270 N MET A 21 6.478 -0.886 0.917 1.00 1.32 N ATOM 271 CA MET A 21 7.114 -2.190 0.831 1.00 1.75 C ATOM 272 C MET A 21 7.308 -2.598 -0.621 1.00 1.74 C ATOM 273 O MET A 21 6.382 -3.024 -1.301 1.00 2.02 O ATOM 274 CB MET A 21 6.318 -3.255 1.588 1.00 2.51 C ATOM 275 CG MET A 21 4.840 -3.311 1.240 1.00 2.82 C ATOM 276 SD MET A 21 3.972 -4.609 2.143 1.00 3.92 S ATOM 277 CE MET A 21 2.318 -4.433 1.482 1.00 4.71 C ATOM 0 H MET A 21 5.932 -0.633 0.094 1.00 1.32 H new ATOM 0 HA MET A 21 8.093 -2.111 1.304 1.00 1.75 H new ATOM 0 HB2 MET A 21 6.761 -4.231 1.388 1.00 2.51 H new ATOM 0 HB3 MET A 21 6.419 -3.072 2.658 1.00 2.51 H new ATOM 0 HG2 MET A 21 4.380 -2.348 1.461 1.00 2.82 H new ATOM 0 HG3 MET A 21 4.727 -3.479 0.169 1.00 2.82 H new ATOM 0 HE1 MET A 21 1.618 -4.999 2.097 1.00 4.71 H new ATOM 0 HE2 MET A 21 2.035 -3.380 1.485 1.00 4.71 H new ATOM 0 HE3 MET A 21 2.292 -4.812 0.460 1.00 4.71 H new ATOM 287 N TYR A 22 8.531 -2.468 -1.078 1.00 1.83 N ATOM 288 CA TYR A 22 8.893 -2.772 -2.423 1.00 2.13 C ATOM 289 C TYR A 22 10.378 -3.058 -2.525 1.00 2.14 C ATOM 290 O TYR A 22 10.801 -4.104 -3.003 1.00 2.40 O ATOM 291 CB TYR A 22 8.483 -1.660 -3.388 1.00 2.71 C ATOM 292 CG TYR A 22 8.482 -0.227 -2.893 1.00 3.84 C ATOM 293 CD1 TYR A 22 9.661 0.503 -2.842 1.00 4.63 C ATOM 294 CD2 TYR A 22 7.324 0.365 -2.410 1.00 4.47 C ATOM 295 CE1 TYR A 22 9.689 1.781 -2.326 1.00 5.78 C ATOM 296 CE2 TYR A 22 7.340 1.650 -1.903 1.00 5.70 C ATOM 297 CZ TYR A 22 8.432 2.441 -2.118 1.00 6.28 C ATOM 298 OH TYR A 22 8.552 3.626 -1.337 1.00 7.53 O ATOM 0 H TYR A 22 9.310 -2.141 -0.506 1.00 1.83 H new ATOM 0 HA TYR A 22 8.347 -3.669 -2.715 1.00 2.13 H new ATOM 0 HB2 TYR A 22 9.147 -1.711 -4.251 1.00 2.71 H new ATOM 0 HB3 TYR A 22 7.478 -1.887 -3.745 1.00 2.71 H new ATOM 0 HD1 TYR A 22 10.574 0.062 -3.214 1.00 4.63 H new ATOM 0 HD2 TYR A 22 6.396 -0.187 -2.431 1.00 4.47 H new ATOM 0 HE1 TYR A 22 10.623 2.268 -2.087 1.00 5.78 H new ATOM 0 HE2 TYR A 22 6.497 2.025 -1.342 1.00 5.70 H new ATOM 0 HH TYR A 22 8.214 3.457 -0.433 1.00 7.53 H new ATOM 308 N ILE A 23 11.156 -2.124 -2.073 1.00 2.41 N ATOM 309 CA ILE A 23 12.595 -2.307 -1.959 1.00 2.77 C ATOM 310 C ILE A 23 12.916 -3.488 -1.043 1.00 2.70 C ATOM 311 O ILE A 23 12.887 -3.380 0.184 1.00 3.19 O ATOM 312 CB ILE A 23 13.260 -1.044 -1.417 1.00 3.44 C ATOM 313 CG1 ILE A 23 12.367 -0.436 -0.340 1.00 3.72 C ATOM 314 CG2 ILE A 23 13.518 -0.054 -2.543 1.00 4.09 C ATOM 315 CD1 ILE A 23 13.082 0.524 0.584 1.00 4.45 C ATOM 0 H ILE A 23 10.825 -1.208 -1.769 1.00 2.41 H new ATOM 0 HA ILE A 23 12.986 -2.512 -2.956 1.00 2.77 H new ATOM 0 HB ILE A 23 14.225 -1.296 -0.976 1.00 3.44 H new ATOM 0 HG12 ILE A 23 11.540 0.087 -0.821 1.00 3.72 H new ATOM 0 HG13 ILE A 23 11.933 -1.240 0.254 1.00 3.72 H new ATOM 0 HG21 ILE A 23 13.992 0.841 -2.139 1.00 4.09 H new ATOM 0 HG22 ILE A 23 14.174 -0.509 -3.285 1.00 4.09 H new ATOM 0 HG23 ILE A 23 12.573 0.217 -3.013 1.00 4.09 H new ATOM 0 HD11 ILE A 23 12.378 0.912 1.320 1.00 4.45 H new ATOM 0 HD12 ILE A 23 13.891 0.002 1.095 1.00 4.45 H new ATOM 0 HD13 ILE A 23 13.492 1.350 0.003 1.00 4.45 H new ATOM 327 N GLU A 24 13.191 -4.624 -1.658 1.00 2.60 N ATOM 328 CA GLU A 24 13.383 -5.868 -0.930 1.00 3.07 C ATOM 329 C GLU A 24 14.558 -6.658 -1.466 1.00 3.27 C ATOM 330 O GLU A 24 14.711 -7.833 -1.134 1.00 3.87 O ATOM 331 CB GLU A 24 12.133 -6.720 -1.073 1.00 3.33 C ATOM 332 CG GLU A 24 10.917 -6.088 -0.423 1.00 3.38 C ATOM 333 CD GLU A 24 9.687 -6.968 -0.453 1.00 4.16 C ATOM 334 OE1 GLU A 24 9.780 -8.136 -0.877 1.00 4.58 O1- ATOM 335 OE2 GLU A 24 8.618 -6.504 -0.019 1.00 4.66 O ATOM 0 H GLU A 24 13.287 -4.712 -2.670 1.00 2.60 H new ATOM 0 HA GLU A 24 13.579 -5.619 0.113 1.00 3.07 H new ATOM 0 HB2 GLU A 24 11.930 -6.885 -2.131 1.00 3.33 H new ATOM 0 HB3 GLU A 24 12.312 -7.698 -0.626 1.00 3.33 H new ATOM 0 HG2 GLU A 24 11.154 -5.845 0.613 1.00 3.38 H new ATOM 0 HG3 GLU A 24 10.693 -5.148 -0.928 1.00 3.38 H new ATOM 342 N ALA A 25 15.352 -6.015 -2.320 1.00 3.00 N ATOM 343 CA ALA A 25 16.410 -6.687 -3.080 1.00 3.24 C ATOM 344 C ALA A 25 15.808 -7.621 -4.130 1.00 3.22 C ATOM 345 O ALA A 25 16.494 -8.056 -5.052 1.00 3.55 O ATOM 346 CB ALA A 25 17.370 -7.442 -2.164 1.00 3.60 C ATOM 0 H ALA A 25 15.282 -5.015 -2.506 1.00 3.00 H new ATOM 0 HA ALA A 25 16.988 -5.918 -3.593 1.00 3.24 H new ATOM 0 HB1 ALA A 25 18.140 -7.927 -2.764 1.00 3.60 H new ATOM 0 HB2 ALA A 25 17.837 -6.743 -1.471 1.00 3.60 H new ATOM 0 HB3 ALA A 25 16.819 -8.196 -1.602 1.00 3.60 H new ATOM 352 N LEU A 26 14.509 -7.902 -3.994 1.00 2.95 N ATOM 353 CA LEU A 26 13.795 -8.714 -4.956 1.00 3.07 C ATOM 354 C LEU A 26 13.235 -7.790 -5.995 1.00 2.88 C ATOM 355 O LEU A 26 12.782 -8.202 -7.062 1.00 3.06 O ATOM 356 CB LEU A 26 12.662 -9.501 -4.289 1.00 3.16 C ATOM 357 CG LEU A 26 13.077 -10.424 -3.141 1.00 3.58 C ATOM 358 CD1 LEU A 26 11.848 -11.063 -2.516 1.00 3.83 C ATOM 359 CD2 LEU A 26 14.041 -11.490 -3.632 1.00 4.03 C ATOM 0 H LEU A 26 13.936 -7.572 -3.218 1.00 2.95 H new ATOM 0 HA LEU A 26 14.474 -9.441 -5.402 1.00 3.07 H new ATOM 0 HB2 LEU A 26 11.926 -8.791 -3.911 1.00 3.16 H new ATOM 0 HB3 LEU A 26 12.165 -10.101 -5.051 1.00 3.16 H new ATOM 0 HG LEU A 26 13.587 -9.829 -2.383 1.00 3.58 H new ATOM 0 HD11 LEU A 26 12.154 -11.718 -1.700 1.00 3.83 H new ATOM 0 HD12 LEU A 26 11.190 -10.285 -2.130 1.00 3.83 H new ATOM 0 HD13 LEU A 26 11.318 -11.645 -3.270 1.00 3.83 H new ATOM 0 HD21 LEU A 26 14.324 -12.136 -2.801 1.00 4.03 H new ATOM 0 HD22 LEU A 26 13.560 -12.086 -4.407 1.00 4.03 H new ATOM 0 HD23 LEU A 26 14.932 -11.014 -4.041 1.00 4.03 H new ATOM 371 N ASP A 27 13.255 -6.521 -5.613 1.00 2.65 N ATOM 372 CA ASP A 27 12.852 -5.433 -6.476 1.00 2.62 C ATOM 373 C ASP A 27 11.358 -5.498 -6.618 1.00 2.33 C ATOM 374 O ASP A 27 10.801 -5.733 -7.686 1.00 2.57 O ATOM 375 CB ASP A 27 13.566 -5.482 -7.825 1.00 3.12 C ATOM 376 CG ASP A 27 13.457 -4.170 -8.576 1.00 3.46 C ATOM 377 OD1 ASP A 27 13.641 -3.105 -7.948 1.00 3.76 O ATOM 378 OD2 ASP A 27 13.213 -4.193 -9.801 1.00 3.65 O1- ATOM 0 H ASP A 27 13.555 -6.221 -4.686 1.00 2.65 H new ATOM 0 HA ASP A 27 13.139 -4.478 -6.036 1.00 2.62 H new ATOM 0 HB2 ASP A 27 14.617 -5.724 -7.670 1.00 3.12 H new ATOM 0 HB3 ASP A 27 13.141 -6.282 -8.431 1.00 3.12 H new ATOM 383 N LYS A 28 10.733 -5.286 -5.490 1.00 1.95 N ATOM 384 CA LYS A 28 9.297 -5.421 -5.340 1.00 1.76 C ATOM 385 C LYS A 28 8.637 -4.057 -5.439 1.00 1.52 C ATOM 386 O LYS A 28 9.315 -3.054 -5.664 1.00 1.65 O ATOM 387 CB LYS A 28 8.971 -6.087 -4.003 1.00 1.84 C ATOM 388 CG LYS A 28 9.620 -7.451 -3.847 1.00 2.30 C ATOM 389 CD LYS A 28 8.784 -8.546 -4.485 1.00 2.89 C ATOM 390 CE LYS A 28 7.568 -8.872 -3.634 1.00 3.26 C ATOM 391 NZ LYS A 28 7.958 -9.486 -2.335 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.210 -5.010 -4.632 1.00 1.95 H new ATOM 0 HA LYS A 28 8.909 -6.051 -6.140 1.00 1.76 H new ATOM 0 HB2 LYS A 28 9.300 -5.439 -3.191 1.00 1.84 H new ATOM 0 HB3 LYS A 28 7.890 -6.192 -3.909 1.00 1.84 H new ATOM 0 HG2 LYS A 28 10.610 -7.437 -4.302 1.00 2.30 H new ATOM 0 HG3 LYS A 28 9.759 -7.669 -2.788 1.00 2.30 H new ATOM 0 HD2 LYS A 28 8.463 -8.231 -5.478 1.00 2.89 H new ATOM 0 HD3 LYS A 28 9.391 -9.442 -4.616 1.00 2.89 H new ATOM 0 HE2 LYS A 28 6.997 -7.962 -3.450 1.00 3.26 H new ATOM 0 HE3 LYS A 28 6.914 -9.554 -4.178 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 7.110 -9.849 -1.854 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 8.621 -10.269 -2.506 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 8.415 -8.770 -1.736 1.00 3.89 H new ATOM 405 N TYR A 29 7.318 -4.043 -5.370 1.00 1.44 N ATOM 406 CA TYR A 29 6.530 -2.824 -5.512 1.00 1.40 C ATOM 407 C TYR A 29 5.158 -3.027 -4.877 1.00 1.23 C ATOM 408 O TYR A 29 4.307 -3.738 -5.408 1.00 1.40 O ATOM 409 CB TYR A 29 6.400 -2.371 -6.984 1.00 1.87 C ATOM 410 CG TYR A 29 5.722 -3.360 -7.917 1.00 2.22 C ATOM 411 CD1 TYR A 29 6.406 -4.480 -8.376 1.00 2.79 C ATOM 412 CD2 TYR A 29 4.405 -3.185 -8.328 1.00 2.66 C ATOM 413 CE1 TYR A 29 5.802 -5.393 -9.217 1.00 3.55 C ATOM 414 CE2 TYR A 29 3.793 -4.096 -9.170 1.00 3.59 C ATOM 415 CZ TYR A 29 4.464 -5.144 -9.644 1.00 3.95 C ATOM 416 OH TYR A 29 3.893 -6.108 -10.449 1.00 4.98 O ATOM 0 H TYR A 29 6.757 -4.880 -5.213 1.00 1.44 H new ATOM 0 HA TYR A 29 7.055 -2.023 -4.992 1.00 1.40 H new ATOM 0 HB2 TYR A 29 5.843 -1.434 -7.009 1.00 1.87 H new ATOM 0 HB3 TYR A 29 7.397 -2.160 -7.370 1.00 1.87 H new ATOM 0 HD1 TYR A 29 7.429 -4.639 -8.069 1.00 2.79 H new ATOM 0 HD2 TYR A 29 3.851 -2.324 -7.984 1.00 2.66 H new ATOM 0 HE1 TYR A 29 6.331 -6.276 -9.544 1.00 3.55 H new ATOM 0 HE2 TYR A 29 2.758 -3.956 -9.446 1.00 3.59 H new ATOM 0 HH TYR A 29 2.980 -5.840 -10.682 1.00 4.98 H new ATOM 426 N ALA A 30 4.976 -2.453 -3.701 1.00 1.14 N ATOM 427 CA ALA A 30 3.699 -2.495 -3.026 1.00 1.14 C ATOM 428 C ALA A 30 3.603 -1.355 -2.030 1.00 1.02 C ATOM 429 O ALA A 30 4.616 -0.857 -1.529 1.00 1.19 O ATOM 430 CB ALA A 30 3.492 -3.836 -2.333 1.00 1.34 C ATOM 0 H ALA A 30 5.704 -1.950 -3.194 1.00 1.14 H new ATOM 0 HA ALA A 30 2.910 -2.380 -3.769 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.524 -3.841 -1.833 1.00 1.34 H new ATOM 0 HB2 ALA A 30 3.523 -4.636 -3.072 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.281 -3.991 -1.597 1.00 1.34 H new ATOM 436 N CYS A 31 2.393 -0.940 -1.756 1.00 0.92 N ATOM 437 CA CYS A 31 2.149 0.129 -0.825 1.00 0.90 C ATOM 438 C CYS A 31 0.841 -0.140 -0.127 1.00 0.99 C ATOM 439 O CYS A 31 -0.160 -0.433 -0.773 1.00 1.26 O ATOM 440 CB CYS A 31 2.112 1.484 -1.542 1.00 1.07 C ATOM 441 SG CYS A 31 1.729 2.889 -0.445 1.00 1.33 S ATOM 0 H CYS A 31 1.550 -1.334 -2.173 1.00 0.92 H new ATOM 0 HA CYS A 31 2.958 0.172 -0.096 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.077 1.659 -2.017 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.368 1.443 -2.337 1.00 1.07 H new ATOM 446 N ASN A 32 0.842 -0.072 1.186 1.00 0.95 N ATOM 447 CA ASN A 32 -0.364 -0.341 1.932 1.00 1.09 C ATOM 448 C ASN A 32 -0.951 0.968 2.392 1.00 1.04 C ATOM 449 O ASN A 32 -0.497 1.580 3.348 1.00 1.34 O ATOM 450 CB ASN A 32 -0.064 -1.265 3.108 1.00 1.42 C ATOM 451 CG ASN A 32 -1.322 -1.861 3.718 1.00 2.05 C ATOM 452 OD1 ASN A 32 -1.916 -1.295 4.635 1.00 2.53 O ATOM 453 ND2 ASN A 32 -1.735 -3.012 3.212 1.00 2.56 N ATOM 0 H ASN A 32 1.656 0.165 1.753 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.091 -0.850 1.299 1.00 1.09 H new ATOM 0 HB2 ASN A 32 0.591 -2.070 2.775 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.478 -0.709 3.873 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -2.573 -3.461 3.582 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -1.215 -3.451 2.452 1.00 2.56 H new ATOM 460 N CYS A 33 -1.960 1.390 1.673 1.00 0.88 N ATOM 461 CA CYS A 33 -2.516 2.694 1.825 1.00 0.89 C ATOM 462 C CYS A 33 -3.645 2.721 2.853 1.00 0.89 C ATOM 463 O CYS A 33 -3.397 2.666 4.057 1.00 1.13 O ATOM 464 CB CYS A 33 -2.979 3.111 0.444 1.00 0.87 C ATOM 465 SG CYS A 33 -3.733 4.742 0.302 1.00 1.43 S ATOM 0 H CYS A 33 -2.418 0.824 0.959 1.00 0.88 H new ATOM 0 HA CYS A 33 -1.778 3.395 2.214 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -2.122 3.073 -0.228 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -3.697 2.372 0.088 1.00 0.87 H new ATOM 470 N VAL A 34 -4.881 2.764 2.387 1.00 0.73 N ATOM 471 CA VAL A 34 -6.016 2.862 3.277 1.00 0.74 C ATOM 472 C VAL A 34 -6.988 1.782 2.879 1.00 0.62 C ATOM 473 O VAL A 34 -7.077 1.465 1.692 1.00 0.58 O ATOM 474 CB VAL A 34 -6.676 4.261 3.191 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.235 4.527 1.801 1.00 1.00 C ATOM 476 CG2 VAL A 34 -7.760 4.424 4.246 1.00 1.02 C ATOM 0 H VAL A 34 -5.120 2.732 1.396 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.699 2.731 4.312 1.00 0.74 H new ATOM 0 HB VAL A 34 -5.899 4.999 3.387 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -7.691 5.517 1.775 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -6.428 4.480 1.069 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -7.987 3.775 1.561 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -8.205 5.416 4.161 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.530 3.667 4.097 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.323 4.306 5.238 1.00 1.02 H new ATOM 486 N VAL A 35 -7.694 1.198 3.844 1.00 0.62 N ATOM 487 CA VAL A 35 -8.558 0.047 3.585 1.00 0.58 C ATOM 488 C VAL A 35 -9.780 0.390 2.730 1.00 0.56 C ATOM 489 O VAL A 35 -10.851 -0.188 2.892 1.00 0.91 O ATOM 490 CB VAL A 35 -9.022 -0.622 4.887 1.00 0.67 C ATOM 491 CG1 VAL A 35 -7.827 -1.155 5.664 1.00 1.16 C ATOM 492 CG2 VAL A 35 -9.837 0.342 5.744 1.00 1.28 C ATOM 0 H VAL A 35 -7.685 1.504 4.817 1.00 0.62 H new ATOM 0 HA VAL A 35 -7.940 -0.651 3.020 1.00 0.58 H new ATOM 0 HB VAL A 35 -9.668 -1.460 4.625 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -8.172 -1.626 6.584 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -7.297 -1.889 5.057 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -7.155 -0.332 5.908 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -10.151 -0.161 6.659 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -9.226 1.209 5.998 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -10.717 0.668 5.189 1.00 1.28 H new ATOM 502 N GLY A 36 -9.574 1.276 1.780 1.00 0.47 N ATOM 503 CA GLY A 36 -10.610 1.674 0.857 1.00 0.50 C ATOM 504 C GLY A 36 -10.028 1.885 -0.516 1.00 0.53 C ATOM 505 O GLY A 36 -10.743 1.908 -1.514 1.00 0.62 O ATOM 0 H GLY A 36 -8.679 1.741 1.627 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.386 0.910 0.818 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -11.084 2.592 1.204 1.00 0.50 H new ATOM 509 N TYR A 37 -8.703 2.019 -0.563 1.00 0.54 N ATOM 510 CA TYR A 37 -7.992 2.179 -1.823 1.00 0.60 C ATOM 511 C TYR A 37 -6.666 1.441 -1.773 1.00 0.57 C ATOM 512 O TYR A 37 -5.771 1.824 -1.022 1.00 0.65 O ATOM 513 CB TYR A 37 -7.723 3.658 -2.130 1.00 0.75 C ATOM 514 CG TYR A 37 -8.956 4.469 -2.452 1.00 0.83 C ATOM 515 CD1 TYR A 37 -9.598 4.330 -3.675 1.00 0.99 C ATOM 516 CD2 TYR A 37 -9.480 5.367 -1.532 1.00 0.83 C ATOM 517 CE1 TYR A 37 -10.728 5.062 -3.972 1.00 1.13 C ATOM 518 CE2 TYR A 37 -10.610 6.104 -1.821 1.00 0.94 C ATOM 519 CZ TYR A 37 -11.218 5.969 -3.042 1.00 1.09 C ATOM 520 OH TYR A 37 -12.362 6.677 -3.336 1.00 1.24 O ATOM 0 H TYR A 37 -8.102 2.019 0.261 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.623 1.765 -2.609 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -7.222 4.108 -1.273 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -7.033 3.721 -2.971 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -9.206 3.638 -4.405 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -8.995 5.491 -0.575 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -11.228 4.931 -4.920 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -11.014 6.785 -1.087 1.00 0.94 H new ATOM 0 HH TYR A 37 -12.581 7.271 -2.588 1.00 1.24 H new ATOM 530 N ILE A 38 -6.542 0.364 -2.538 1.00 0.54 N ATOM 531 CA ILE A 38 -5.256 -0.297 -2.665 1.00 0.58 C ATOM 532 C ILE A 38 -5.128 -0.967 -4.023 1.00 0.67 C ATOM 533 O ILE A 38 -5.943 -1.777 -4.409 1.00 0.80 O ATOM 534 CB ILE A 38 -4.998 -1.297 -1.506 1.00 0.68 C ATOM 535 CG1 ILE A 38 -3.546 -1.196 -1.048 1.00 0.91 C ATOM 536 CG2 ILE A 38 -5.346 -2.740 -1.867 1.00 1.04 C ATOM 537 CD1 ILE A 38 -2.539 -1.657 -2.082 1.00 1.42 C ATOM 0 H ILE A 38 -7.302 -0.062 -3.069 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.483 0.468 -2.593 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.664 -1.017 -0.690 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.331 -0.161 -0.783 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.419 -1.790 -0.143 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -5.143 -3.388 -1.014 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -6.402 -2.805 -2.128 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -4.742 -3.058 -2.716 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -1.531 -1.554 -1.680 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -2.725 -2.702 -2.331 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -2.635 -1.048 -2.981 1.00 1.42 H new ATOM 549 N GLY A 39 -4.129 -0.561 -4.768 1.00 0.67 N ATOM 550 CA GLY A 39 -3.875 -1.157 -6.059 1.00 0.81 C ATOM 551 C GLY A 39 -2.514 -0.768 -6.540 1.00 0.74 C ATOM 552 O GLY A 39 -2.318 0.370 -6.976 1.00 0.68 O ATOM 0 H GLY A 39 -3.478 0.179 -4.504 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -3.949 -2.242 -5.989 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -4.630 -0.831 -6.775 1.00 0.81 H new ATOM 556 N GLU A 40 -1.573 -1.698 -6.404 1.00 0.85 N ATOM 557 CA GLU A 40 -0.154 -1.460 -6.652 1.00 0.84 C ATOM 558 C GLU A 40 0.406 -0.537 -5.583 1.00 0.83 C ATOM 559 O GLU A 40 1.444 -0.797 -4.978 1.00 1.04 O ATOM 560 CB GLU A 40 0.079 -0.875 -8.049 1.00 0.81 C ATOM 561 CG GLU A 40 1.546 -0.740 -8.417 1.00 0.89 C ATOM 562 CD GLU A 40 1.746 -0.077 -9.762 1.00 1.55 C ATOM 563 OE1 GLU A 40 1.343 -0.667 -10.782 1.00 1.93 O ATOM 564 OE2 GLU A 40 2.320 1.031 -9.803 1.00 2.26 O1- ATOM 0 H GLU A 40 -1.778 -2.654 -6.114 1.00 0.85 H new ATOM 0 HA GLU A 40 0.368 -2.416 -6.608 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -0.414 -1.509 -8.786 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -0.393 0.106 -8.106 1.00 0.81 H new ATOM 0 HG2 GLU A 40 2.058 -0.160 -7.649 1.00 0.89 H new ATOM 0 HG3 GLU A 40 2.007 -1.728 -8.430 1.00 0.89 H new ATOM 571 N ARG A 41 -0.329 0.520 -5.343 1.00 0.76 N ATOM 572 CA ARG A 41 0.049 1.538 -4.408 1.00 0.98 C ATOM 573 C ARG A 41 -1.128 1.894 -3.489 1.00 1.11 C ATOM 574 O ARG A 41 -0.966 1.967 -2.275 1.00 1.84 O ATOM 575 CB ARG A 41 0.500 2.761 -5.197 1.00 1.09 C ATOM 576 CG ARG A 41 -0.588 3.261 -6.135 1.00 1.19 C ATOM 577 CD ARG A 41 -0.332 2.908 -7.587 1.00 1.09 C ATOM 578 NE ARG A 41 0.586 3.849 -8.223 1.00 1.27 N ATOM 579 CZ ARG A 41 0.736 3.979 -9.543 1.00 1.66 C ATOM 580 NH1 ARG A 41 0.003 3.250 -10.380 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 1.614 4.852 -10.026 1.00 2.14 N ATOM 0 H ARG A 41 -1.222 0.696 -5.803 1.00 0.76 H new ATOM 0 HA ARG A 41 0.861 1.180 -3.776 1.00 0.98 H new ATOM 0 HB2 ARG A 41 0.778 3.557 -4.506 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.391 2.513 -5.773 1.00 1.09 H new ATOM 0 HG2 ARG A 41 -1.545 2.839 -5.828 1.00 1.19 H new ATOM 0 HG3 ARG A 41 -0.672 4.344 -6.040 1.00 1.19 H new ATOM 0 HD2 ARG A 41 0.080 1.901 -7.648 1.00 1.09 H new ATOM 0 HD3 ARG A 41 -1.277 2.899 -8.130 1.00 1.09 H new ATOM 0 HE ARG A 41 1.150 4.446 -7.619 1.00 1.27 H new ATOM 0 HH11 ARG A 41 -0.680 2.586 -10.014 1.00 2.28 H new ATOM 0 HH12 ARG A 41 0.123 3.355 -11.387 1.00 2.28 H new ATOM 0 HH21 ARG A 41 2.171 5.421 -9.388 1.00 2.14 H new ATOM 0 HH22 ARG A 41 1.731 4.953 -11.034 1.00 2.14 H new ATOM 595 N CYS A 42 -2.327 2.048 -4.081 1.00 0.80 N ATOM 596 CA CYS A 42 -3.484 2.627 -3.373 1.00 0.87 C ATOM 597 C CYS A 42 -4.535 3.186 -4.337 1.00 0.83 C ATOM 598 O CYS A 42 -4.681 4.402 -4.425 1.00 1.12 O ATOM 599 CB CYS A 42 -3.028 3.788 -2.469 1.00 1.23 C ATOM 600 SG CYS A 42 -4.369 4.695 -1.616 1.00 1.78 S ATOM 0 H CYS A 42 -2.520 1.780 -5.046 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.924 1.818 -2.790 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -2.345 3.393 -1.717 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -2.462 4.496 -3.074 1.00 1.23 H new ATOM 605 N GLN A 43 -5.274 2.339 -5.063 1.00 0.66 N ATOM 606 CA GLN A 43 -6.377 2.860 -5.870 1.00 0.81 C ATOM 607 C GLN A 43 -7.191 1.747 -6.520 1.00 0.77 C ATOM 608 O GLN A 43 -7.861 1.965 -7.528 1.00 0.91 O ATOM 609 CB GLN A 43 -5.851 3.840 -6.923 1.00 1.02 C ATOM 610 CG GLN A 43 -4.957 3.208 -7.979 1.00 1.32 C ATOM 611 CD GLN A 43 -4.470 4.220 -8.999 1.00 1.59 C ATOM 612 OE1 GLN A 43 -5.131 4.474 -10.005 1.00 2.23 O ATOM 613 NE2 GLN A 43 -3.309 4.804 -8.750 1.00 1.80 N ATOM 0 H GLN A 43 -5.136 1.329 -5.108 1.00 0.66 H new ATOM 0 HA GLN A 43 -7.050 3.393 -5.199 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -6.700 4.312 -7.418 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -5.295 4.631 -6.420 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -4.099 2.742 -7.494 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -5.505 2.416 -8.489 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -2.790 4.567 -7.905 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -2.933 5.491 -9.403 1.00 1.80 H new ATOM 622 N TYR A 44 -7.158 0.564 -5.925 1.00 0.69 N ATOM 623 CA TYR A 44 -7.939 -0.547 -6.439 1.00 0.80 C ATOM 624 C TYR A 44 -8.766 -1.156 -5.328 1.00 0.68 C ATOM 625 O TYR A 44 -8.435 -2.188 -4.750 1.00 0.92 O ATOM 626 CB TYR A 44 -7.025 -1.580 -7.116 1.00 1.00 C ATOM 627 CG TYR A 44 -7.742 -2.636 -7.929 1.00 1.36 C ATOM 628 CD1 TYR A 44 -8.116 -2.399 -9.246 1.00 1.82 C ATOM 629 CD2 TYR A 44 -8.062 -3.865 -7.370 1.00 1.88 C ATOM 630 CE1 TYR A 44 -8.784 -3.356 -9.981 1.00 2.41 C ATOM 631 CE2 TYR A 44 -8.728 -4.831 -8.100 1.00 2.55 C ATOM 632 CZ TYR A 44 -9.033 -4.582 -9.439 1.00 2.70 C ATOM 633 OH TYR A 44 -9.750 -5.529 -10.140 1.00 3.45 O ATOM 0 H TYR A 44 -6.605 0.351 -5.095 1.00 0.69 H new ATOM 0 HA TYR A 44 -8.628 -0.183 -7.201 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -6.328 -1.053 -7.767 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -6.431 -2.076 -6.348 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -7.880 -1.449 -9.702 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -7.786 -4.070 -6.346 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -9.110 -3.134 -10.986 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -9.009 -5.767 -7.640 1.00 2.55 H new ATOM 0 HH TYR A 44 -9.830 -6.344 -9.601 1.00 3.45 H new ATOM 643 N ARG A 45 -9.851 -0.468 -5.032 1.00 0.61 N ATOM 644 CA ARG A 45 -10.869 -0.965 -4.124 1.00 0.65 C ATOM 645 C ARG A 45 -10.342 -1.162 -2.706 1.00 0.50 C ATOM 646 O ARG A 45 -9.257 -0.692 -2.334 1.00 0.54 O ATOM 647 CB ARG A 45 -11.448 -2.278 -4.664 1.00 0.85 C ATOM 648 CG ARG A 45 -12.193 -2.118 -5.985 1.00 1.09 C ATOM 649 CD ARG A 45 -11.241 -1.998 -7.169 1.00 1.31 C ATOM 650 NE ARG A 45 -11.856 -1.321 -8.310 1.00 2.04 N ATOM 651 CZ ARG A 45 -12.198 -1.921 -9.452 1.00 2.68 C ATOM 652 NH1 ARG A 45 -12.107 -3.238 -9.577 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -12.659 -1.190 -10.460 1.00 3.65 N ATOM 0 H ARG A 45 -10.053 0.455 -5.415 1.00 0.61 H new ATOM 0 HA ARG A 45 -11.654 -0.211 -4.068 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.638 -2.995 -4.798 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -12.127 -2.699 -3.922 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -12.852 -2.973 -6.135 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -12.827 -1.232 -5.938 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -10.350 -1.450 -6.862 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -10.915 -2.993 -7.472 1.00 1.31 H new ATOM 0 HE ARG A 45 -12.036 -0.320 -8.227 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -11.773 -3.803 -8.796 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -12.371 -3.686 -10.454 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -12.749 -0.179 -10.358 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -12.923 -1.639 -11.337 1.00 3.65 H new ATOM 667 N ASP A 46 -11.111 -1.898 -1.929 1.00 0.47 N ATOM 668 CA ASP A 46 -10.921 -1.979 -0.495 1.00 0.48 C ATOM 669 C ASP A 46 -10.687 -3.410 -0.078 1.00 0.47 C ATOM 670 O ASP A 46 -11.136 -3.846 0.981 1.00 0.53 O ATOM 671 CB ASP A 46 -12.122 -1.365 0.242 1.00 0.61 C ATOM 672 CG ASP A 46 -13.438 -1.527 -0.507 1.00 1.32 C ATOM 673 OD1 ASP A 46 -13.763 -0.669 -1.338 1.00 1.89 O1- ATOM 674 OD2 ASP A 46 -14.153 -2.523 -0.260 1.00 2.02 O ATOM 0 H ASP A 46 -11.889 -2.459 -2.276 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.037 -1.403 -0.222 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -12.212 -1.829 1.224 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -11.934 -0.304 0.407 1.00 0.61 H new ATOM 679 N LEU A 47 -9.926 -4.106 -0.923 1.00 0.54 N ATOM 680 CA LEU A 47 -9.598 -5.523 -0.755 1.00 0.65 C ATOM 681 C LEU A 47 -9.299 -5.896 0.694 1.00 0.71 C ATOM 682 O LEU A 47 -9.855 -6.853 1.212 1.00 0.97 O ATOM 683 CB LEU A 47 -8.394 -5.874 -1.631 1.00 0.78 C ATOM 684 CG LEU A 47 -8.558 -5.555 -3.120 1.00 1.11 C ATOM 685 CD1 LEU A 47 -7.282 -5.878 -3.876 1.00 1.65 C ATOM 686 CD2 LEU A 47 -9.735 -6.322 -3.709 1.00 1.80 C ATOM 0 H LEU A 47 -9.512 -3.694 -1.759 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.476 -6.094 -1.058 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -7.522 -5.339 -1.255 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -8.185 -6.938 -1.524 1.00 0.78 H new ATOM 0 HG LEU A 47 -8.760 -4.489 -3.221 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -7.416 -5.645 -4.932 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -6.461 -5.284 -3.475 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -7.051 -6.937 -3.764 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -9.834 -6.081 -4.767 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -9.565 -7.393 -3.595 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -10.650 -6.042 -3.186 1.00 1.80 H new ATOM 698 N LYS A 48 -8.468 -5.107 1.356 1.00 0.61 N ATOM 699 CA LYS A 48 -7.940 -5.481 2.668 1.00 0.74 C ATOM 700 C LYS A 48 -9.042 -5.664 3.707 1.00 0.78 C ATOM 701 O LYS A 48 -9.237 -6.759 4.227 1.00 0.96 O ATOM 702 CB LYS A 48 -6.917 -4.452 3.165 1.00 0.76 C ATOM 703 CG LYS A 48 -7.196 -3.031 2.715 1.00 0.70 C ATOM 704 CD LYS A 48 -6.282 -2.621 1.573 1.00 0.89 C ATOM 705 CE LYS A 48 -6.555 -1.196 1.133 1.00 0.88 C ATOM 706 NZ LYS A 48 -7.843 -1.065 0.397 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.142 -4.204 1.011 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.444 -6.443 2.539 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -6.892 -4.478 4.254 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -5.926 -4.744 2.817 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -8.236 -2.945 2.399 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -7.060 -2.349 3.554 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -5.242 -2.714 1.885 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -6.424 -3.298 0.730 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -6.572 -0.546 2.008 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -5.740 -0.853 0.496 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -7.928 -0.101 0.015 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -7.867 -1.750 -0.385 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -8.634 -1.252 1.046 1.00 1.99 H new ATOM 720 N TRP A 49 -9.756 -4.594 4.009 1.00 0.68 N ATOM 721 CA TRP A 49 -10.722 -4.620 5.096 1.00 0.79 C ATOM 722 C TRP A 49 -12.144 -4.883 4.608 1.00 0.77 C ATOM 723 O TRP A 49 -12.880 -5.652 5.218 1.00 0.93 O ATOM 724 CB TRP A 49 -10.664 -3.300 5.869 1.00 0.87 C ATOM 725 CG TRP A 49 -11.634 -3.216 7.008 1.00 1.56 C ATOM 726 CD1 TRP A 49 -11.686 -4.034 8.099 1.00 2.49 C ATOM 727 CD2 TRP A 49 -12.680 -2.251 7.175 1.00 2.15 C ATOM 728 NE1 TRP A 49 -12.708 -3.644 8.930 1.00 3.08 N ATOM 729 CE2 TRP A 49 -13.332 -2.550 8.386 1.00 2.86 C ATOM 730 CE3 TRP A 49 -13.132 -1.166 6.417 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -14.409 -1.802 8.858 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -14.200 -0.422 6.887 1.00 3.81 C ATOM 733 CH2 TRP A 49 -14.829 -0.744 8.097 1.00 4.04 C ATOM 0 H TRP A 49 -9.687 -3.701 3.521 1.00 0.68 H new ATOM 0 HA TRP A 49 -10.454 -5.447 5.753 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -9.654 -3.161 6.255 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -10.858 -2.478 5.179 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -11.022 -4.865 8.282 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -12.962 -4.095 9.809 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -12.656 -0.913 5.481 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -14.895 -2.048 9.791 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -14.554 0.421 6.312 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -15.662 -0.146 8.436 1.00 4.04 H new ATOM 744 N TRP A 50 -12.539 -4.230 3.527 1.00 0.65 N ATOM 745 CA TRP A 50 -13.943 -4.217 3.150 1.00 0.74 C ATOM 746 C TRP A 50 -14.273 -5.249 2.065 1.00 0.74 C ATOM 747 O TRP A 50 -15.246 -5.995 2.191 1.00 0.95 O ATOM 748 CB TRP A 50 -14.344 -2.806 2.724 1.00 0.78 C ATOM 749 CG TRP A 50 -15.818 -2.564 2.784 1.00 1.19 C ATOM 750 CD1 TRP A 50 -16.635 -2.254 1.742 1.00 2.04 C ATOM 751 CD2 TRP A 50 -16.650 -2.611 3.947 1.00 1.52 C ATOM 752 NE1 TRP A 50 -17.923 -2.101 2.183 1.00 2.43 N ATOM 753 CE2 TRP A 50 -17.961 -2.315 3.534 1.00 2.06 C ATOM 754 CE3 TRP A 50 -16.415 -2.874 5.299 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -19.032 -2.275 4.423 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -17.479 -2.836 6.179 1.00 2.81 C ATOM 757 CH2 TRP A 50 -18.773 -2.537 5.738 1.00 2.86 C ATOM 0 H TRP A 50 -11.920 -3.711 2.905 1.00 0.65 H new ATOM 0 HA TRP A 50 -14.529 -4.507 4.022 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -13.838 -2.084 3.365 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -13.995 -2.629 1.707 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -16.315 -2.144 0.716 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -18.725 -1.865 1.598 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -15.419 -3.103 5.650 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -20.032 -2.045 4.085 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -17.309 -3.041 7.226 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -19.583 -2.513 6.452 1.00 2.86 H new ATOM 768 N GLU A 51 -13.462 -5.300 1.007 1.00 0.59 N ATOM 769 CA GLU A 51 -13.733 -6.187 -0.125 1.00 0.67 C ATOM 770 C GLU A 51 -13.548 -7.641 0.263 1.00 0.78 C ATOM 771 O GLU A 51 -14.496 -8.429 0.275 1.00 0.93 O ATOM 772 CB GLU A 51 -12.810 -5.858 -1.306 1.00 0.66 C ATOM 773 CG GLU A 51 -13.259 -4.679 -2.130 1.00 0.69 C ATOM 774 CD GLU A 51 -14.573 -4.935 -2.841 1.00 0.89 C ATOM 775 OE1 GLU A 51 -15.607 -5.055 -2.154 1.00 1.35 O1- ATOM 776 OE2 GLU A 51 -14.587 -5.015 -4.087 1.00 1.26 O ATOM 0 H GLU A 51 -12.615 -4.740 0.911 1.00 0.59 H new ATOM 0 HA GLU A 51 -14.770 -6.029 -0.422 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -11.808 -5.661 -0.926 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -12.739 -6.733 -1.952 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -13.363 -3.807 -1.484 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -12.491 -4.441 -2.866 1.00 0.69 H new ATOM 783 N LEU A 52 -12.322 -7.986 0.578 1.00 0.77 N ATOM 784 CA LEU A 52 -11.984 -9.358 0.903 1.00 0.94 C ATOM 785 C LEU A 52 -12.212 -9.608 2.380 1.00 1.07 C ATOM 786 O LEU A 52 -12.759 -10.639 2.770 1.00 1.21 O ATOM 787 CB LEU A 52 -10.528 -9.628 0.550 1.00 0.99 C ATOM 788 CG LEU A 52 -10.118 -9.217 -0.866 1.00 0.96 C ATOM 789 CD1 LEU A 52 -8.642 -9.504 -1.095 1.00 1.11 C ATOM 790 CD2 LEU A 52 -10.965 -9.936 -1.907 1.00 1.06 C ATOM 0 H LEU A 52 -11.537 -7.336 0.617 1.00 0.77 H new ATOM 0 HA LEU A 52 -12.621 -10.029 0.327 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -9.893 -9.101 1.263 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -10.331 -10.693 0.674 1.00 0.99 H new ATOM 0 HG LEU A 52 -10.287 -8.145 -0.971 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -8.366 -9.206 -2.107 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -8.046 -8.942 -0.376 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -8.454 -10.570 -0.967 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -10.654 -9.627 -2.905 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -10.833 -11.013 -1.803 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -12.015 -9.683 -1.759 1.00 1.06 H new ATOM 802 N ARG A 53 -11.804 -8.629 3.177 1.00 1.07 N ATOM 803 CA ARG A 53 -11.901 -8.691 4.636 1.00 1.33 C ATOM 804 C ARG A 53 -11.147 -9.900 5.192 1.00 1.96 C ATOM 805 O ARG A 53 -11.741 -10.993 5.296 1.00 2.76 O ATOM 806 CB ARG A 53 -13.366 -8.707 5.082 1.00 1.61 C ATOM 807 CG ARG A 53 -13.544 -8.658 6.591 1.00 2.11 C ATOM 808 CD ARG A 53 -14.999 -8.451 6.972 1.00 2.68 C ATOM 809 NE ARG A 53 -15.209 -8.585 8.414 1.00 3.40 N ATOM 810 CZ ARG A 53 -16.064 -7.844 9.121 1.00 4.25 C ATOM 811 NH1 ARG A 53 -16.711 -6.832 8.550 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -16.245 -8.095 10.411 1.00 5.09 N ATOM 813 OXT ARG A 53 -9.955 -9.747 5.533 1.00 2.40 O ATOM 0 H ARG A 53 -11.393 -7.762 2.830 1.00 1.07 H new ATOM 0 HA ARG A 53 -11.431 -7.794 5.040 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -13.882 -7.857 4.636 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -13.844 -9.608 4.697 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -13.180 -9.586 7.032 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -12.940 -7.850 7.004 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -15.322 -7.462 6.648 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -15.619 -9.177 6.446 1.00 2.68 H new ATOM 0 HE ARG A 53 -14.666 -9.291 8.911 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -16.555 -6.618 7.565 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -17.363 -6.270 9.097 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -15.731 -8.853 10.860 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -16.898 -7.530 10.954 1.00 5.09 H new