USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 410 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 41 CYS SG : rot 125:sc= -0.985 USER MOD Set 1.2: A 46 CYS SG : rot 175:sc= -0.648 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -0.0626 K(o=-1.9,f=-3.2) USER MOD Set 1.4: A 60 MET CE :methyl 153:sc= -0.175 (180deg=-0.685) USER MOD Set 1.5: A 63 HIS : no HE2:sc= -0.0681 K(o=-1.9,f=-2.7) USER MOD Set 2.1: A 10 CYS SG : rot 30:sc= 0.276 USER MOD Set 2.2: A 15 CYS SG : rot -162:sc= -1.42 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -0.517 K(o=-1.6,f=-3.9) USER MOD Set 2.4: A 33 HIS : no HD1:sc= 0.0421 K(o=-1.6,f=-3.1) USER MOD Single : A 8 MET CE :methyl 170:sc= 0 (180deg=-0.182) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.118 K(o=0.12,f=-5.5!) USER MOD Single : A 23 GLN : amide:sc= -0.769 K(o=-0.77,f=-3.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.314 K(o=-0.31,f=-1.3!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -4.06 F(o=-5.1!,f=-4.1) USER MOD Single : A 29 LYS NZ :NH3+ 149:sc= -0.0557 (180deg=-0.924) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.148 K(o=-0.15,f=-1.9!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.058) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= -0.0639 (180deg=-0.0639) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -31.224 -5.581 -1.120 1.00 0.00 N ATOM 60 CA GLY A 7 -30.287 -4.474 -1.065 1.00 0.00 C ATOM 61 C GLY A 7 -29.364 -4.435 -2.266 1.00 0.00 C ATOM 62 O GLY A 7 -29.175 -5.444 -2.945 1.00 0.00 O ATOM 0 HA2 GLY A 7 -30.840 -3.537 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -29.691 -4.551 -0.155 1.00 0.00 H new ATOM 66 N MET A 8 -28.789 -3.267 -2.531 1.00 0.00 N ATOM 67 CA MET A 8 -27.881 -3.101 -3.660 1.00 0.00 C ATOM 68 C MET A 8 -26.428 -3.104 -3.194 1.00 0.00 C ATOM 69 O MET A 8 -25.985 -2.223 -2.458 1.00 0.00 O ATOM 70 CB MET A 8 -28.187 -1.799 -4.402 1.00 0.00 C ATOM 71 CG MET A 8 -29.476 -1.847 -5.207 1.00 0.00 C ATOM 72 SD MET A 8 -29.927 -0.241 -5.892 1.00 0.00 S ATOM 73 CE MET A 8 -28.994 -0.251 -7.420 1.00 0.00 C ATOM 0 H MET A 8 -28.935 -2.421 -1.980 1.00 0.00 H new ATOM 0 HA MET A 8 -28.029 -3.941 -4.339 1.00 0.00 H new ATOM 0 HB2 MET A 8 -28.249 -0.985 -3.680 1.00 0.00 H new ATOM 0 HB3 MET A 8 -27.358 -1.569 -5.072 1.00 0.00 H new ATOM 0 HG2 MET A 8 -29.366 -2.566 -6.019 1.00 0.00 H new ATOM 0 HG3 MET A 8 -30.284 -2.206 -4.570 1.00 0.00 H new ATOM 0 HE1 MET A 8 -29.302 0.591 -8.040 1.00 0.00 H new ATOM 0 HE2 MET A 8 -27.930 -0.168 -7.197 1.00 0.00 H new ATOM 0 HE3 MET A 8 -29.181 -1.182 -7.954 1.00 0.00 H new ATOM 83 N PRO A 9 -25.667 -4.119 -3.632 1.00 0.00 N ATOM 84 CA PRO A 9 -24.253 -4.261 -3.273 1.00 0.00 C ATOM 85 C PRO A 9 -23.380 -3.195 -3.925 1.00 0.00 C ATOM 86 O PRO A 9 -23.746 -2.620 -4.950 1.00 0.00 O ATOM 87 CB PRO A 9 -23.890 -5.650 -3.804 1.00 0.00 C ATOM 88 CG PRO A 9 -24.855 -5.895 -4.912 1.00 0.00 C ATOM 89 CD PRO A 9 -26.129 -5.205 -4.513 1.00 0.00 C ATOM 0 HA PRO A 9 -24.090 -4.144 -2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -22.861 -5.681 -4.161 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -23.980 -6.408 -3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -24.476 -5.499 -5.854 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -25.019 -6.963 -5.058 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -26.665 -4.819 -5.380 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -26.807 -5.882 -3.994 1.00 0.00 H new ATOM 97 N CYS A 10 -22.222 -2.937 -3.325 1.00 0.00 N ATOM 98 CA CYS A 10 -21.295 -1.940 -3.847 1.00 0.00 C ATOM 99 C CYS A 10 -20.537 -2.483 -5.055 1.00 0.00 C ATOM 100 O CYS A 10 -19.835 -3.490 -4.959 1.00 0.00 O ATOM 101 CB CYS A 10 -20.307 -1.513 -2.760 1.00 0.00 C ATOM 102 SG CYS A 10 -19.213 -0.141 -3.248 1.00 0.00 S ATOM 0 H CYS A 10 -21.904 -3.405 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 10 -21.873 -1.072 -4.163 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -20.866 -1.220 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -19.695 -2.371 -2.483 1.00 0.00 H new ATOM 0 HG CYS A 10 -19.827 0.620 -4.105 1.00 0.00 H new ATOM 107 N ASP A 11 -20.683 -1.809 -6.190 1.00 0.00 N ATOM 108 CA ASP A 11 -20.011 -2.222 -7.417 1.00 0.00 C ATOM 109 C ASP A 11 -18.535 -2.505 -7.159 1.00 0.00 C ATOM 110 O ASP A 11 -17.970 -3.455 -7.700 1.00 0.00 O ATOM 111 CB ASP A 11 -20.157 -1.143 -8.491 1.00 0.00 C ATOM 112 CG ASP A 11 -21.434 -1.293 -9.294 1.00 0.00 C ATOM 113 OD1 ASP A 11 -22.517 -1.371 -8.676 1.00 0.00 O ATOM 114 OD2 ASP A 11 -21.352 -1.334 -10.539 1.00 0.00 O ATOM 0 H ASP A 11 -21.261 -0.974 -6.286 1.00 0.00 H new ATOM 0 HA ASP A 11 -20.482 -3.140 -7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -20.142 -0.161 -8.019 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -19.301 -1.187 -9.164 1.00 0.00 H new ATOM 119 N PHE A 12 -17.914 -1.672 -6.329 1.00 0.00 N ATOM 120 CA PHE A 12 -16.502 -1.831 -6.001 1.00 0.00 C ATOM 121 C PHE A 12 -16.249 -3.177 -5.328 1.00 0.00 C ATOM 122 O PHE A 12 -16.925 -3.558 -4.372 1.00 0.00 O ATOM 123 CB PHE A 12 -16.038 -0.695 -5.087 1.00 0.00 C ATOM 124 CG PHE A 12 -14.575 -0.380 -5.217 1.00 0.00 C ATOM 125 CD1 PHE A 12 -14.095 0.296 -6.327 1.00 0.00 C ATOM 126 CD2 PHE A 12 -13.681 -0.761 -4.230 1.00 0.00 C ATOM 127 CE1 PHE A 12 -12.749 0.587 -6.449 1.00 0.00 C ATOM 128 CE2 PHE A 12 -12.335 -0.472 -4.347 1.00 0.00 C ATOM 129 CZ PHE A 12 -11.868 0.202 -5.459 1.00 0.00 C ATOM 0 H PHE A 12 -18.367 -0.881 -5.872 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.932 -1.796 -6.930 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -16.616 0.201 -5.313 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -16.254 -0.961 -4.052 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.780 0.599 -7.105 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -14.040 -1.290 -3.359 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.387 1.115 -7.319 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.648 -0.773 -3.570 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.816 0.427 -5.553 1.00 0.00 H new ATOM 139 N PRO A 13 -15.251 -3.914 -5.838 1.00 0.00 N ATOM 140 CA PRO A 13 -14.884 -5.228 -5.302 1.00 0.00 C ATOM 141 C PRO A 13 -14.240 -5.133 -3.923 1.00 0.00 C ATOM 142 O PRO A 13 -13.640 -4.117 -3.577 1.00 0.00 O ATOM 143 CB PRO A 13 -13.879 -5.761 -6.326 1.00 0.00 C ATOM 144 CG PRO A 13 -13.300 -4.542 -6.958 1.00 0.00 C ATOM 145 CD PRO A 13 -14.404 -3.521 -6.976 1.00 0.00 C ATOM 0 HA PRO A 13 -15.755 -5.869 -5.165 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -13.107 -6.363 -5.847 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -14.366 -6.397 -7.065 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -12.442 -4.179 -6.392 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.949 -4.755 -7.968 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -14.017 -2.509 -6.858 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -14.957 -3.544 -7.915 1.00 0.00 H new ATOM 153 N GLY A 14 -14.369 -6.200 -3.140 1.00 0.00 N ATOM 154 CA GLY A 14 -13.794 -6.215 -1.807 1.00 0.00 C ATOM 155 C GLY A 14 -14.633 -5.448 -0.805 1.00 0.00 C ATOM 156 O GLY A 14 -14.925 -5.947 0.283 1.00 0.00 O ATOM 0 H GLY A 14 -14.861 -7.054 -3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -13.687 -7.247 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.793 -5.786 -1.842 1.00 0.00 H new ATOM 160 N CYS A 15 -15.021 -4.231 -1.169 1.00 0.00 N ATOM 161 CA CYS A 15 -15.830 -3.391 -0.293 1.00 0.00 C ATOM 162 C CYS A 15 -16.816 -4.234 0.510 1.00 0.00 C ATOM 163 O CYS A 15 -16.704 -4.345 1.730 1.00 0.00 O ATOM 164 CB CYS A 15 -16.586 -2.343 -1.112 1.00 0.00 C ATOM 165 SG CYS A 15 -17.648 -1.247 -0.118 1.00 0.00 S ATOM 0 H CYS A 15 -14.788 -3.804 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 15 -15.161 -2.885 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -15.865 -1.735 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -17.201 -2.852 -1.854 1.00 0.00 H new ATOM 0 HG CYS A 15 -18.518 -0.668 -0.891 1.00 0.00 H new ATOM 170 N GLY A 16 -17.782 -4.827 -0.185 1.00 0.00 N ATOM 171 CA GLY A 16 -18.774 -5.653 0.479 1.00 0.00 C ATOM 172 C GLY A 16 -19.843 -4.830 1.171 1.00 0.00 C ATOM 173 O GLY A 16 -20.284 -5.171 2.269 1.00 0.00 O ATOM 0 H GLY A 16 -17.895 -4.750 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.243 -6.311 -0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.280 -6.291 1.212 1.00 0.00 H new ATOM 177 N ARG A 17 -20.260 -3.744 0.529 1.00 0.00 N ATOM 178 CA ARG A 17 -21.282 -2.870 1.091 1.00 0.00 C ATOM 179 C ARG A 17 -22.609 -3.042 0.358 1.00 0.00 C ATOM 180 O ARG A 17 -22.635 -3.352 -0.834 1.00 0.00 O ATOM 181 CB ARG A 17 -20.832 -1.410 1.016 1.00 0.00 C ATOM 182 CG ARG A 17 -20.007 -0.964 2.212 1.00 0.00 C ATOM 183 CD ARG A 17 -20.889 -0.432 3.331 1.00 0.00 C ATOM 184 NE ARG A 17 -21.985 -1.346 3.645 1.00 0.00 N ATOM 185 CZ ARG A 17 -21.863 -2.386 4.462 1.00 0.00 C ATOM 186 NH1 ARG A 17 -20.700 -2.642 5.045 1.00 0.00 N ATOM 187 NH2 ARG A 17 -22.906 -3.171 4.699 1.00 0.00 N ATOM 0 H ARG A 17 -19.906 -3.448 -0.381 1.00 0.00 H new ATOM 0 HA ARG A 17 -21.425 -3.146 2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -20.247 -1.265 0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -21.712 -0.771 0.934 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -19.416 -1.802 2.581 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -19.304 -0.190 1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -20.285 -0.270 4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -21.296 0.537 3.042 1.00 0.00 H new ATOM 0 HE ARG A 17 -22.893 -1.176 3.213 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -19.896 -2.040 4.866 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -20.609 -3.441 5.672 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -23.803 -2.976 4.254 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -22.811 -3.969 5.327 1.00 0.00 H new ATOM 201 N ILE A 18 -23.708 -2.840 1.077 1.00 0.00 N ATOM 202 CA ILE A 18 -25.037 -2.973 0.495 1.00 0.00 C ATOM 203 C ILE A 18 -25.951 -1.839 0.947 1.00 0.00 C ATOM 204 O ILE A 18 -25.940 -1.446 2.113 1.00 0.00 O ATOM 205 CB ILE A 18 -25.684 -4.320 0.870 1.00 0.00 C ATOM 206 CG1 ILE A 18 -24.810 -5.481 0.393 1.00 0.00 C ATOM 207 CG2 ILE A 18 -27.081 -4.420 0.274 1.00 0.00 C ATOM 208 CD1 ILE A 18 -25.299 -6.835 0.856 1.00 0.00 C ATOM 0 H ILE A 18 -23.704 -2.583 2.064 1.00 0.00 H new ATOM 0 HA ILE A 18 -24.914 -2.928 -0.587 1.00 0.00 H new ATOM 0 HB ILE A 18 -25.768 -4.377 1.955 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -24.770 -5.471 -0.696 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -23.792 -5.330 0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -27.526 -5.377 0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -27.700 -3.609 0.659 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -27.020 -4.345 -0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -24.631 -7.611 0.481 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -25.313 -6.864 1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -26.306 -7.008 0.476 1.00 0.00 H new ATOM 220 N PHE A 19 -26.743 -1.318 0.015 1.00 0.00 N ATOM 221 CA PHE A 19 -27.665 -0.230 0.317 1.00 0.00 C ATOM 222 C PHE A 19 -28.989 -0.418 -0.419 1.00 0.00 C ATOM 223 O PHE A 19 -29.010 -0.734 -1.608 1.00 0.00 O ATOM 224 CB PHE A 19 -27.043 1.115 -0.065 1.00 0.00 C ATOM 225 CG PHE A 19 -25.579 1.212 0.260 1.00 0.00 C ATOM 226 CD1 PHE A 19 -24.633 0.615 -0.557 1.00 0.00 C ATOM 227 CD2 PHE A 19 -25.150 1.901 1.383 1.00 0.00 C ATOM 228 CE1 PHE A 19 -23.287 0.702 -0.260 1.00 0.00 C ATOM 229 CE2 PHE A 19 -23.804 1.992 1.685 1.00 0.00 C ATOM 230 CZ PHE A 19 -22.871 1.392 0.862 1.00 0.00 C ATOM 0 H PHE A 19 -26.764 -1.632 -0.955 1.00 0.00 H new ATOM 0 HA PHE A 19 -27.861 -0.241 1.389 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -27.182 1.280 -1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -27.576 1.913 0.453 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -24.952 0.075 -1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -25.875 2.372 2.030 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -22.560 0.231 -0.905 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -23.482 2.532 2.563 1.00 0.00 H new ATOM 0 HZ PHE A 19 -21.819 1.462 1.095 1.00 0.00 H new ATOM 240 N SER A 20 -30.091 -0.220 0.298 1.00 0.00 N ATOM 241 CA SER A 20 -31.419 -0.372 -0.285 1.00 0.00 C ATOM 242 C SER A 20 -31.609 0.583 -1.459 1.00 0.00 C ATOM 243 O SER A 20 -31.860 0.157 -2.585 1.00 0.00 O ATOM 244 CB SER A 20 -32.495 -0.119 0.773 1.00 0.00 C ATOM 245 OG SER A 20 -32.810 -1.310 1.474 1.00 0.00 O ATOM 0 H SER A 20 -30.090 0.046 1.283 1.00 0.00 H new ATOM 0 HA SER A 20 -31.514 -1.394 -0.652 1.00 0.00 H new ATOM 0 HB2 SER A 20 -32.148 0.639 1.475 1.00 0.00 H new ATOM 0 HB3 SER A 20 -33.393 0.275 0.296 1.00 0.00 H new ATOM 0 HG SER A 20 -33.499 -1.122 2.146 1.00 0.00 H new ATOM 251 N ASN A 21 -31.488 1.878 -1.185 1.00 0.00 N ATOM 252 CA ASN A 21 -31.647 2.896 -2.218 1.00 0.00 C ATOM 253 C ASN A 21 -30.332 3.134 -2.954 1.00 0.00 C ATOM 254 O ASN A 21 -29.252 2.913 -2.405 1.00 0.00 O ATOM 255 CB ASN A 21 -32.144 4.205 -1.601 1.00 0.00 C ATOM 256 CG ASN A 21 -32.993 5.011 -2.564 1.00 0.00 C ATOM 257 OD1 ASN A 21 -32.934 4.814 -3.778 1.00 0.00 O ATOM 258 ND2 ASN A 21 -33.790 5.927 -2.025 1.00 0.00 N ATOM 0 H ASN A 21 -31.281 2.247 -0.257 1.00 0.00 H new ATOM 0 HA ASN A 21 -32.385 2.538 -2.936 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -32.725 3.984 -0.706 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -31.289 4.803 -1.286 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -34.385 6.501 -2.623 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -33.807 6.057 -1.013 1.00 0.00 H new ATOM 265 N ARG A 22 -30.431 3.587 -4.200 1.00 0.00 N ATOM 266 CA ARG A 22 -29.250 3.855 -5.011 1.00 0.00 C ATOM 267 C ARG A 22 -28.560 5.139 -4.560 1.00 0.00 C ATOM 268 O ARG A 22 -27.333 5.204 -4.493 1.00 0.00 O ATOM 269 CB ARG A 22 -29.634 3.961 -6.489 1.00 0.00 C ATOM 270 CG ARG A 22 -28.465 3.752 -7.438 1.00 0.00 C ATOM 271 CD ARG A 22 -28.658 4.519 -8.736 1.00 0.00 C ATOM 272 NE ARG A 22 -27.385 4.837 -9.379 1.00 0.00 N ATOM 273 CZ ARG A 22 -26.705 3.975 -10.127 1.00 0.00 C ATOM 274 NH1 ARG A 22 -27.173 2.751 -10.326 1.00 0.00 N ATOM 275 NH2 ARG A 22 -25.554 4.338 -10.678 1.00 0.00 N ATOM 0 H ARG A 22 -31.317 3.776 -4.669 1.00 0.00 H new ATOM 0 HA ARG A 22 -28.555 3.025 -4.881 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -30.406 3.224 -6.709 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -30.070 4.943 -6.673 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -27.542 4.075 -6.957 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -28.356 2.689 -7.655 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -29.271 3.929 -9.418 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -29.203 5.441 -8.534 1.00 0.00 H new ATOM 0 HE ARG A 22 -26.998 5.771 -9.246 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -28.058 2.468 -9.904 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -26.648 2.092 -10.901 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -25.191 5.279 -10.527 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.032 3.676 -11.252 1.00 0.00 H new ATOM 289 N GLN A 23 -29.358 6.157 -4.254 1.00 0.00 N ATOM 290 CA GLN A 23 -28.824 7.439 -3.811 1.00 0.00 C ATOM 291 C GLN A 23 -27.713 7.241 -2.784 1.00 0.00 C ATOM 292 O GLN A 23 -26.628 7.808 -2.912 1.00 0.00 O ATOM 293 CB GLN A 23 -29.938 8.301 -3.214 1.00 0.00 C ATOM 294 CG GLN A 23 -29.679 9.795 -3.328 1.00 0.00 C ATOM 295 CD GLN A 23 -29.789 10.299 -4.754 1.00 0.00 C ATOM 296 OE1 GLN A 23 -28.999 9.923 -5.620 1.00 0.00 O ATOM 297 NE2 GLN A 23 -30.772 11.155 -5.005 1.00 0.00 N ATOM 0 H GLN A 23 -30.376 6.119 -4.305 1.00 0.00 H new ATOM 0 HA GLN A 23 -28.405 7.948 -4.679 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -30.877 8.064 -3.715 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -30.063 8.042 -2.163 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -30.390 10.332 -2.701 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -28.684 10.018 -2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -31.404 11.440 -4.257 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -30.895 11.528 -5.946 1.00 0.00 H new ATOM 306 N TYR A 24 -27.992 6.433 -1.767 1.00 0.00 N ATOM 307 CA TYR A 24 -27.018 6.162 -0.717 1.00 0.00 C ATOM 308 C TYR A 24 -25.768 5.501 -1.291 1.00 0.00 C ATOM 309 O TYR A 24 -24.644 5.869 -0.949 1.00 0.00 O ATOM 310 CB TYR A 24 -27.633 5.267 0.360 1.00 0.00 C ATOM 311 CG TYR A 24 -28.566 6.001 1.297 1.00 0.00 C ATOM 312 CD1 TYR A 24 -28.111 7.059 2.075 1.00 0.00 C ATOM 313 CD2 TYR A 24 -29.903 5.638 1.404 1.00 0.00 C ATOM 314 CE1 TYR A 24 -28.959 7.732 2.932 1.00 0.00 C ATOM 315 CE2 TYR A 24 -30.759 6.306 2.258 1.00 0.00 C ATOM 316 CZ TYR A 24 -30.282 7.352 3.020 1.00 0.00 C ATOM 317 OH TYR A 24 -31.132 8.020 3.872 1.00 0.00 O ATOM 0 H TYR A 24 -28.885 5.954 -1.648 1.00 0.00 H new ATOM 0 HA TYR A 24 -26.731 7.113 -0.269 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -28.179 4.456 -0.122 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.832 4.810 0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -27.076 7.360 2.008 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -30.280 4.819 0.809 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -28.588 8.551 3.530 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -31.796 6.011 2.329 1.00 0.00 H new ATOM 0 HH TYR A 24 -32.028 7.628 3.813 1.00 0.00 H new ATOM 327 N LEU A 25 -25.974 4.522 -2.165 1.00 0.00 N ATOM 328 CA LEU A 25 -24.865 3.807 -2.788 1.00 0.00 C ATOM 329 C LEU A 25 -23.892 4.780 -3.446 1.00 0.00 C ATOM 330 O LEU A 25 -22.719 4.842 -3.081 1.00 0.00 O ATOM 331 CB LEU A 25 -25.391 2.814 -3.826 1.00 0.00 C ATOM 332 CG LEU A 25 -24.332 2.060 -4.630 1.00 0.00 C ATOM 333 CD1 LEU A 25 -23.529 1.140 -3.724 1.00 0.00 C ATOM 334 CD2 LEU A 25 -24.982 1.268 -5.756 1.00 0.00 C ATOM 0 H LEU A 25 -26.898 4.205 -2.458 1.00 0.00 H new ATOM 0 HA LEU A 25 -24.333 3.261 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -26.019 2.084 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -26.032 3.353 -4.523 1.00 0.00 H new ATOM 0 HG LEU A 25 -23.651 2.788 -5.070 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -22.780 0.612 -4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -23.034 1.730 -2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -24.197 0.418 -3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -24.214 0.737 -6.318 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -25.686 0.549 -5.336 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -25.513 1.949 -6.421 1.00 0.00 H new ATOM 346 N ASN A 26 -24.389 5.540 -4.417 1.00 0.00 N ATOM 347 CA ASN A 26 -23.563 6.512 -5.125 1.00 0.00 C ATOM 348 C ASN A 26 -22.830 7.421 -4.143 1.00 0.00 C ATOM 349 O ASN A 26 -21.632 7.668 -4.285 1.00 0.00 O ATOM 350 CB ASN A 26 -24.425 7.352 -6.069 1.00 0.00 C ATOM 351 CG ASN A 26 -23.595 8.118 -7.082 1.00 0.00 C ATOM 352 OD1 ASN A 26 -22.458 8.499 -6.808 1.00 0.00 O ATOM 353 ND2 ASN A 26 -24.163 8.345 -8.261 1.00 0.00 N ATOM 0 H ASN A 26 -25.359 5.502 -4.731 1.00 0.00 H new ATOM 0 HA ASN A 26 -22.822 5.966 -5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -25.124 6.701 -6.594 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -25.020 8.054 -5.485 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -23.653 8.854 -8.983 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -25.109 8.010 -8.444 1.00 0.00 H new ATOM 360 N HIS A 27 -23.558 7.916 -3.147 1.00 0.00 N ATOM 361 CA HIS A 27 -22.977 8.797 -2.140 1.00 0.00 C ATOM 362 C HIS A 27 -21.813 8.114 -1.428 1.00 0.00 C ATOM 363 O HIS A 27 -20.813 8.753 -1.098 1.00 0.00 O ATOM 364 CB HIS A 27 -24.039 9.214 -1.122 1.00 0.00 C ATOM 365 CG HIS A 27 -23.489 9.995 0.031 1.00 0.00 C ATOM 366 ND1 HIS A 27 -22.586 9.654 0.981 1.00 0.00 N flip ATOM 367 CD2 HIS A 27 -23.866 11.291 0.310 1.00 0.00 C flip ATOM 368 CE1 HIS A 27 -22.435 10.741 1.807 1.00 0.00 C flip ATOM 369 NE2 HIS A 27 -23.218 11.715 1.381 1.00 0.00 N flip ATOM 0 H HIS A 27 -24.551 7.722 -3.016 1.00 0.00 H new ATOM 0 HA HIS A 27 -22.600 9.687 -2.645 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -24.799 9.812 -1.626 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -24.536 8.322 -0.742 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -24.579 11.870 -0.258 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -21.782 10.791 2.666 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -23.308 12.638 1.806 1.00 0.00 H new ATOM 377 N HIS A 28 -21.950 6.813 -1.193 1.00 0.00 N ATOM 378 CA HIS A 28 -20.909 6.044 -0.519 1.00 0.00 C ATOM 379 C HIS A 28 -19.659 5.945 -1.388 1.00 0.00 C ATOM 380 O HIS A 28 -18.550 6.227 -0.933 1.00 0.00 O ATOM 381 CB HIS A 28 -21.420 4.644 -0.178 1.00 0.00 C ATOM 382 CG HIS A 28 -20.334 3.618 -0.079 1.00 0.00 C ATOM 383 ND1 HIS A 28 -19.626 3.382 1.080 1.00 0.00 N ATOM 384 CD2 HIS A 28 -19.838 2.762 -1.002 1.00 0.00 C ATOM 385 CE1 HIS A 28 -18.739 2.427 0.865 1.00 0.00 C ATOM 386 NE2 HIS A 28 -18.848 2.033 -0.391 1.00 0.00 N ATOM 0 H HIS A 28 -22.771 6.269 -1.459 1.00 0.00 H new ATOM 0 HA HIS A 28 -20.648 6.562 0.404 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.959 4.683 0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -22.135 4.332 -0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -20.161 2.669 -2.028 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -18.043 2.035 1.592 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -18.288 1.305 -0.835 1.00 0.00 H new ATOM 394 N LYS A 29 -19.845 5.541 -2.640 1.00 0.00 N ATOM 395 CA LYS A 29 -18.733 5.405 -3.573 1.00 0.00 C ATOM 396 C LYS A 29 -18.099 6.760 -3.867 1.00 0.00 C ATOM 397 O LYS A 29 -16.904 6.851 -4.146 1.00 0.00 O ATOM 398 CB LYS A 29 -19.211 4.760 -4.876 1.00 0.00 C ATOM 399 CG LYS A 29 -20.072 3.527 -4.665 1.00 0.00 C ATOM 400 CD LYS A 29 -20.459 2.884 -5.986 1.00 0.00 C ATOM 401 CE LYS A 29 -21.655 3.580 -6.616 1.00 0.00 C ATOM 402 NZ LYS A 29 -21.239 4.669 -7.542 1.00 0.00 N ATOM 0 H LYS A 29 -20.756 5.302 -3.032 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.981 4.765 -3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -19.777 5.495 -5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -18.343 4.488 -5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -19.531 2.805 -4.053 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.972 3.801 -4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -19.612 2.921 -6.672 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -20.693 1.832 -5.825 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.255 2.850 -7.160 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -22.289 3.993 -5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -21.939 4.761 -8.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -21.178 5.565 -7.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -20.310 4.442 -7.950 1.00 0.00 H new ATOM 416 N LYS A 30 -18.908 7.813 -3.801 1.00 0.00 N ATOM 417 CA LYS A 30 -18.426 9.165 -4.057 1.00 0.00 C ATOM 418 C LYS A 30 -17.756 9.748 -2.817 1.00 0.00 C ATOM 419 O LYS A 30 -16.916 10.643 -2.916 1.00 0.00 O ATOM 420 CB LYS A 30 -19.583 10.066 -4.496 1.00 0.00 C ATOM 421 CG LYS A 30 -19.138 11.435 -4.979 1.00 0.00 C ATOM 422 CD LYS A 30 -20.234 12.473 -4.802 1.00 0.00 C ATOM 423 CE LYS A 30 -21.265 12.390 -5.918 1.00 0.00 C ATOM 424 NZ LYS A 30 -21.924 13.703 -6.162 1.00 0.00 N ATOM 0 H LYS A 30 -19.900 7.755 -3.572 1.00 0.00 H new ATOM 0 HA LYS A 30 -17.688 9.115 -4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -20.136 9.570 -5.294 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -20.272 10.191 -3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.250 11.745 -4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.857 11.377 -6.031 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -20.725 12.325 -3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.793 13.470 -4.785 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.782 12.050 -6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -22.020 11.647 -5.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -22.619 13.605 -6.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -22.406 14.016 -5.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -21.207 14.406 -6.432 1.00 0.00 H new ATOM 438 N TYR A 31 -18.132 9.235 -1.651 1.00 0.00 N ATOM 439 CA TYR A 31 -17.568 9.706 -0.391 1.00 0.00 C ATOM 440 C TYR A 31 -16.448 8.784 0.082 1.00 0.00 C ATOM 441 O TYR A 31 -15.285 9.181 0.135 1.00 0.00 O ATOM 442 CB TYR A 31 -18.658 9.794 0.678 1.00 0.00 C ATOM 443 CG TYR A 31 -19.436 11.090 0.646 1.00 0.00 C ATOM 444 CD1 TYR A 31 -20.047 11.527 -0.523 1.00 0.00 C ATOM 445 CD2 TYR A 31 -19.560 11.877 1.784 1.00 0.00 C ATOM 446 CE1 TYR A 31 -20.758 12.711 -0.557 1.00 0.00 C ATOM 447 CE2 TYR A 31 -20.270 13.062 1.759 1.00 0.00 C ATOM 448 CZ TYR A 31 -20.866 13.475 0.586 1.00 0.00 C ATOM 449 OH TYR A 31 -21.575 14.654 0.556 1.00 0.00 O ATOM 0 H TYR A 31 -18.825 8.493 -1.552 1.00 0.00 H new ATOM 0 HA TYR A 31 -17.151 10.699 -0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -19.350 8.962 0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -18.201 9.679 1.661 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -19.965 10.931 -1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -19.093 11.557 2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -21.227 13.037 -1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -20.358 13.661 2.653 1.00 0.00 H new ATOM 0 HH TYR A 31 -21.555 15.070 1.443 1.00 0.00 H new ATOM 459 N GLN A 32 -16.810 7.552 0.424 1.00 0.00 N ATOM 460 CA GLN A 32 -15.836 6.573 0.894 1.00 0.00 C ATOM 461 C GLN A 32 -14.788 6.291 -0.178 1.00 0.00 C ATOM 462 O GLN A 32 -13.595 6.510 0.033 1.00 0.00 O ATOM 463 CB GLN A 32 -16.539 5.274 1.291 1.00 0.00 C ATOM 464 CG GLN A 32 -17.273 5.361 2.620 1.00 0.00 C ATOM 465 CD GLN A 32 -16.377 5.048 3.803 1.00 0.00 C ATOM 466 OE1 GLN A 32 -15.238 4.614 3.635 1.00 0.00 O ATOM 467 NE2 GLN A 32 -16.890 5.269 5.008 1.00 0.00 N ATOM 0 H GLN A 32 -17.769 7.208 0.385 1.00 0.00 H new ATOM 0 HA GLN A 32 -15.333 6.988 1.768 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -17.249 5.002 0.510 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -15.802 4.473 1.344 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -17.687 6.363 2.737 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -18.114 4.668 2.612 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -17.840 5.630 5.100 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -16.334 5.078 5.842 1.00 0.00 H new ATOM 476 N HIS A 33 -15.242 5.804 -1.328 1.00 0.00 N ATOM 477 CA HIS A 33 -14.343 5.492 -2.434 1.00 0.00 C ATOM 478 C HIS A 33 -13.946 6.759 -3.185 1.00 0.00 C ATOM 479 O HIS A 33 -13.431 6.694 -4.302 1.00 0.00 O ATOM 480 CB HIS A 33 -15.004 4.502 -3.393 1.00 0.00 C ATOM 481 CG HIS A 33 -15.324 3.181 -2.764 1.00 0.00 C ATOM 482 ND1 HIS A 33 -14.414 2.461 -2.020 1.00 0.00 N ATOM 483 CD2 HIS A 33 -16.464 2.451 -2.769 1.00 0.00 C ATOM 484 CE1 HIS A 33 -14.979 1.344 -1.596 1.00 0.00 C ATOM 485 NE2 HIS A 33 -16.223 1.314 -2.037 1.00 0.00 N ATOM 0 H HIS A 33 -16.226 5.617 -1.519 1.00 0.00 H new ATOM 0 HA HIS A 33 -13.442 5.039 -2.021 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -15.923 4.943 -3.781 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -14.344 4.339 -4.245 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -17.391 2.714 -3.258 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -14.504 0.585 -0.992 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -16.896 0.568 -1.862 1.00 0.00 H new ATOM 579 N PHE A 39 -2.405 7.640 -0.019 1.00 0.00 N ATOM 580 CA PHE A 39 -1.423 7.296 -1.041 1.00 0.00 C ATOM 581 C PHE A 39 -0.582 6.099 -0.606 1.00 0.00 C ATOM 582 O PHE A 39 0.168 6.175 0.368 1.00 0.00 O ATOM 583 CB PHE A 39 -0.515 8.494 -1.329 1.00 0.00 C ATOM 584 CG PHE A 39 -1.264 9.723 -1.758 1.00 0.00 C ATOM 585 CD1 PHE A 39 -1.678 9.874 -3.072 1.00 0.00 C ATOM 586 CD2 PHE A 39 -1.551 10.728 -0.849 1.00 0.00 C ATOM 587 CE1 PHE A 39 -2.368 11.004 -3.470 1.00 0.00 C ATOM 588 CE2 PHE A 39 -2.241 11.860 -1.241 1.00 0.00 C ATOM 589 CZ PHE A 39 -2.648 11.999 -2.554 1.00 0.00 C ATOM 0 HA PHE A 39 -1.960 7.029 -1.951 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.064 8.724 -0.435 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.197 8.221 -2.108 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.459 9.100 -3.793 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.232 10.626 0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.688 11.109 -4.496 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.462 12.635 -0.522 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.184 12.884 -2.863 1.00 0.00 H new ATOM 599 N SER A 40 -0.713 4.996 -1.334 1.00 0.00 N ATOM 600 CA SER A 40 0.031 3.781 -1.022 1.00 0.00 C ATOM 601 C SER A 40 0.882 3.344 -2.211 1.00 0.00 C ATOM 602 O SER A 40 0.559 3.640 -3.362 1.00 0.00 O ATOM 603 CB SER A 40 -0.929 2.657 -0.627 1.00 0.00 C ATOM 604 OG SER A 40 -1.932 2.473 -1.612 1.00 0.00 O ATOM 0 H SER A 40 -1.327 4.918 -2.144 1.00 0.00 H new ATOM 0 HA SER A 40 0.693 3.996 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.372 1.730 -0.493 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.394 2.891 0.331 1.00 0.00 H new ATOM 0 HG SER A 40 -2.532 1.748 -1.337 1.00 0.00 H new ATOM 610 N CYS A 41 1.970 2.638 -1.924 1.00 0.00 N ATOM 611 CA CYS A 41 2.869 2.160 -2.967 1.00 0.00 C ATOM 612 C CYS A 41 2.274 0.953 -3.687 1.00 0.00 C ATOM 613 O CYS A 41 1.729 0.037 -3.070 1.00 0.00 O ATOM 614 CB CYS A 41 4.228 1.791 -2.369 1.00 0.00 C ATOM 615 SG CYS A 41 5.425 1.149 -3.582 1.00 0.00 S ATOM 0 H CYS A 41 2.251 2.384 -0.977 1.00 0.00 H new ATOM 0 HA CYS A 41 3.004 2.963 -3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.652 2.672 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.079 1.043 -1.590 1.00 0.00 H new ATOM 0 HG CYS A 41 6.517 1.852 -3.528 1.00 0.00 H new ATOM 620 N PRO A 42 2.380 0.950 -5.024 1.00 0.00 N ATOM 621 CA PRO A 42 1.859 -0.139 -5.857 1.00 0.00 C ATOM 622 C PRO A 42 2.658 -1.427 -5.692 1.00 0.00 C ATOM 623 O PRO A 42 2.404 -2.416 -6.379 1.00 0.00 O ATOM 624 CB PRO A 42 2.006 0.404 -7.281 1.00 0.00 C ATOM 625 CG PRO A 42 3.113 1.397 -7.196 1.00 0.00 C ATOM 626 CD PRO A 42 3.017 2.008 -5.825 1.00 0.00 C ATOM 0 HA PRO A 42 0.836 -0.404 -5.591 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.243 -0.393 -7.986 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.082 0.870 -7.624 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.080 0.916 -7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.015 2.158 -7.970 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.999 2.272 -5.433 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.421 2.920 -5.833 1.00 0.00 H new ATOM 634 N GLU A 43 3.623 -1.408 -4.778 1.00 0.00 N ATOM 635 CA GLU A 43 4.458 -2.576 -4.526 1.00 0.00 C ATOM 636 C GLU A 43 4.215 -3.125 -3.123 1.00 0.00 C ATOM 637 O GLU A 43 4.271 -2.403 -2.127 1.00 0.00 O ATOM 638 CB GLU A 43 5.937 -2.220 -4.697 1.00 0.00 C ATOM 639 CG GLU A 43 6.849 -3.433 -4.781 1.00 0.00 C ATOM 640 CD GLU A 43 8.299 -3.056 -5.012 1.00 0.00 C ATOM 641 OE1 GLU A 43 8.680 -2.857 -6.185 1.00 0.00 O ATOM 642 OE2 GLU A 43 9.053 -2.962 -4.022 1.00 0.00 O ATOM 0 H GLU A 43 3.846 -0.597 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 43 4.191 -3.345 -5.250 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.056 -1.623 -5.601 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.251 -1.597 -3.860 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.769 -4.008 -3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.512 -4.081 -5.590 1.00 0.00 H new ATOM 649 N PRO A 44 3.938 -4.435 -3.040 1.00 0.00 N ATOM 650 CA PRO A 44 3.681 -5.111 -1.765 1.00 0.00 C ATOM 651 C PRO A 44 4.934 -5.222 -0.905 1.00 0.00 C ATOM 652 O PRO A 44 4.928 -4.853 0.269 1.00 0.00 O ATOM 653 CB PRO A 44 3.200 -6.500 -2.191 1.00 0.00 C ATOM 654 CG PRO A 44 3.800 -6.713 -3.538 1.00 0.00 C ATOM 655 CD PRO A 44 3.855 -5.357 -4.186 1.00 0.00 C ATOM 0 HA PRO A 44 2.963 -4.566 -1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 44 3.527 -7.265 -1.487 1.00 0.00 H new ATOM 0 HB3 PRO A 44 2.112 -6.547 -2.231 1.00 0.00 H new ATOM 0 HG2 PRO A 44 4.796 -7.148 -3.457 1.00 0.00 H new ATOM 0 HG3 PRO A 44 3.198 -7.404 -4.129 1.00 0.00 H new ATOM 0 HD2 PRO A 44 4.719 -5.260 -4.843 1.00 0.00 H new ATOM 0 HD3 PRO A 44 2.970 -5.165 -4.793 1.00 0.00 H new ATOM 663 N ALA A 45 6.009 -5.733 -1.496 1.00 0.00 N ATOM 664 CA ALA A 45 7.271 -5.890 -0.784 1.00 0.00 C ATOM 665 C ALA A 45 7.722 -4.570 -0.167 1.00 0.00 C ATOM 666 O ALA A 45 8.079 -4.513 1.010 1.00 0.00 O ATOM 667 CB ALA A 45 8.342 -6.430 -1.720 1.00 0.00 C ATOM 0 H ALA A 45 6.031 -6.045 -2.467 1.00 0.00 H new ATOM 0 HA ALA A 45 7.116 -6.605 0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 45 9.279 -6.542 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.030 -7.399 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 45 8.485 -5.736 -2.548 1.00 0.00 H new ATOM 673 N CYS A 46 7.703 -3.511 -0.969 1.00 0.00 N ATOM 674 CA CYS A 46 8.110 -2.191 -0.503 1.00 0.00 C ATOM 675 C CYS A 46 7.562 -1.914 0.894 1.00 0.00 C ATOM 676 O CYS A 46 8.280 -1.432 1.769 1.00 0.00 O ATOM 677 CB CYS A 46 7.628 -1.113 -1.475 1.00 0.00 C ATOM 678 SG CYS A 46 8.102 0.581 -1.002 1.00 0.00 S ATOM 0 H CYS A 46 7.410 -3.541 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 46 9.199 -2.169 -0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.028 -1.327 -2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.542 -1.167 -1.551 1.00 0.00 H new ATOM 0 HG CYS A 46 7.735 1.410 -1.933 1.00 0.00 H new ATOM 683 N GLY A 47 6.285 -2.224 1.094 1.00 0.00 N ATOM 684 CA GLY A 47 5.662 -2.002 2.386 1.00 0.00 C ATOM 685 C GLY A 47 5.902 -0.601 2.913 1.00 0.00 C ATOM 686 O GLY A 47 6.449 -0.424 4.002 1.00 0.00 O ATOM 0 H GLY A 47 5.671 -2.625 0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.589 -2.177 2.303 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.049 -2.727 3.102 1.00 0.00 H new ATOM 690 N LYS A 48 5.495 0.399 2.138 1.00 0.00 N ATOM 691 CA LYS A 48 5.669 1.792 2.531 1.00 0.00 C ATOM 692 C LYS A 48 4.430 2.613 2.187 1.00 0.00 C ATOM 693 O LYS A 48 4.081 2.766 1.016 1.00 0.00 O ATOM 694 CB LYS A 48 6.897 2.389 1.840 1.00 0.00 C ATOM 695 CG LYS A 48 8.214 1.832 2.354 1.00 0.00 C ATOM 696 CD LYS A 48 9.363 2.794 2.099 1.00 0.00 C ATOM 697 CE LYS A 48 10.565 2.470 2.974 1.00 0.00 C ATOM 698 NZ LYS A 48 11.601 3.537 2.908 1.00 0.00 N ATOM 0 H LYS A 48 5.042 0.270 1.233 1.00 0.00 H new ATOM 0 HA LYS A 48 5.816 1.823 3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.827 2.203 0.768 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.891 3.470 1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.134 1.634 3.423 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.422 0.879 1.868 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.652 2.747 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.034 3.815 2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.239 2.343 4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.999 1.522 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.404 3.280 3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.930 3.641 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.194 4.437 3.234 1.00 0.00 H new ATOM 712 N SER A 49 3.771 3.140 3.214 1.00 0.00 N ATOM 713 CA SER A 49 2.570 3.943 3.020 1.00 0.00 C ATOM 714 C SER A 49 2.858 5.421 3.269 1.00 0.00 C ATOM 715 O SER A 49 3.767 5.769 4.023 1.00 0.00 O ATOM 716 CB SER A 49 1.455 3.466 3.952 1.00 0.00 C ATOM 717 OG SER A 49 1.144 2.103 3.719 1.00 0.00 O ATOM 0 H SER A 49 4.049 3.025 4.189 1.00 0.00 H new ATOM 0 HA SER A 49 2.246 3.822 1.986 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.762 3.600 4.989 1.00 0.00 H new ATOM 0 HB3 SER A 49 0.565 4.076 3.801 1.00 0.00 H new ATOM 0 HG SER A 49 0.430 1.822 4.328 1.00 0.00 H new ATOM 723 N PHE A 50 2.078 6.286 2.629 1.00 0.00 N ATOM 724 CA PHE A 50 2.249 7.726 2.780 1.00 0.00 C ATOM 725 C PHE A 50 0.897 8.431 2.840 1.00 0.00 C ATOM 726 O PHE A 50 -0.039 8.062 2.133 1.00 0.00 O ATOM 727 CB PHE A 50 3.078 8.286 1.622 1.00 0.00 C ATOM 728 CG PHE A 50 4.266 7.437 1.269 1.00 0.00 C ATOM 729 CD1 PHE A 50 5.269 7.206 2.197 1.00 0.00 C ATOM 730 CD2 PHE A 50 4.380 6.870 0.010 1.00 0.00 C ATOM 731 CE1 PHE A 50 6.363 6.425 1.875 1.00 0.00 C ATOM 732 CE2 PHE A 50 5.472 6.088 -0.317 1.00 0.00 C ATOM 733 CZ PHE A 50 6.464 5.865 0.617 1.00 0.00 C ATOM 0 H PHE A 50 1.321 6.015 2.001 1.00 0.00 H new ATOM 0 HA PHE A 50 2.776 7.908 3.717 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.440 8.386 0.744 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.422 9.287 1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.195 7.641 3.183 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.607 7.041 -0.724 1.00 0.00 H new ATOM 0 HE1 PHE A 50 7.138 6.253 2.607 1.00 0.00 H new ATOM 0 HE2 PHE A 50 5.549 5.652 -1.302 1.00 0.00 H new ATOM 0 HZ PHE A 50 7.318 5.254 0.364 1.00 0.00 H new ATOM 743 N ASN A 51 0.805 9.448 3.691 1.00 0.00 N ATOM 744 CA ASN A 51 -0.433 10.205 3.845 1.00 0.00 C ATOM 745 C ASN A 51 -0.558 11.270 2.759 1.00 0.00 C ATOM 746 O ASN A 51 -1.648 11.525 2.248 1.00 0.00 O ATOM 747 CB ASN A 51 -0.485 10.860 5.226 1.00 0.00 C ATOM 748 CG ASN A 51 -0.271 9.862 6.348 1.00 0.00 C ATOM 749 OD1 ASN A 51 -1.190 9.140 6.735 1.00 0.00 O ATOM 750 ND2 ASN A 51 0.947 9.819 6.877 1.00 0.00 N ATOM 0 H ASN A 51 1.571 9.767 4.284 1.00 0.00 H new ATOM 0 HA ASN A 51 -1.269 9.512 3.747 1.00 0.00 H new ATOM 0 HB2 ASN A 51 0.276 11.638 5.285 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.450 11.349 5.357 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.151 9.169 7.636 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.678 10.436 6.524 1.00 0.00 H new ATOM 757 N PHE A 52 0.566 11.887 2.412 1.00 0.00 N ATOM 758 CA PHE A 52 0.583 12.925 1.387 1.00 0.00 C ATOM 759 C PHE A 52 1.230 12.412 0.104 1.00 0.00 C ATOM 760 O PHE A 52 2.135 11.577 0.142 1.00 0.00 O ATOM 761 CB PHE A 52 1.334 14.158 1.893 1.00 0.00 C ATOM 762 CG PHE A 52 0.735 14.758 3.133 1.00 0.00 C ATOM 763 CD1 PHE A 52 1.056 14.259 4.385 1.00 0.00 C ATOM 764 CD2 PHE A 52 -0.149 15.822 3.046 1.00 0.00 C ATOM 765 CE1 PHE A 52 0.505 14.809 5.527 1.00 0.00 C ATOM 766 CE2 PHE A 52 -0.702 16.377 4.185 1.00 0.00 C ATOM 767 CZ PHE A 52 -0.374 15.870 5.427 1.00 0.00 C ATOM 0 H PHE A 52 1.477 11.687 2.825 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.448 13.201 1.167 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.370 13.885 2.095 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.351 14.912 1.106 1.00 0.00 H new ATOM 0 HD1 PHE A 52 1.744 13.431 4.470 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -0.409 16.222 2.077 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.762 14.409 6.497 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -1.390 17.206 4.104 1.00 0.00 H new ATOM 0 HZ PHE A 52 -0.804 16.302 6.318 1.00 0.00 H new ATOM 777 N LYS A 53 0.760 12.917 -1.031 1.00 0.00 N ATOM 778 CA LYS A 53 1.292 12.512 -2.327 1.00 0.00 C ATOM 779 C LYS A 53 2.742 12.957 -2.483 1.00 0.00 C ATOM 780 O LYS A 53 3.580 12.210 -2.990 1.00 0.00 O ATOM 781 CB LYS A 53 0.443 13.101 -3.456 1.00 0.00 C ATOM 782 CG LYS A 53 0.397 14.619 -3.455 1.00 0.00 C ATOM 783 CD LYS A 53 -0.694 15.145 -4.372 1.00 0.00 C ATOM 784 CE LYS A 53 -0.355 16.529 -4.905 1.00 0.00 C ATOM 785 NZ LYS A 53 -1.063 16.821 -6.182 1.00 0.00 N ATOM 0 H LYS A 53 0.011 13.608 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 53 1.256 11.424 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.838 12.759 -4.413 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.573 12.715 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 53 0.225 14.978 -2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.362 15.013 -3.773 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -0.833 14.457 -5.206 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.639 15.184 -3.830 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.623 17.280 -4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.721 16.604 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.805 17.773 -6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.788 16.120 -6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.090 16.774 -6.028 1.00 0.00 H new ATOM 799 N LYS A 54 3.033 14.176 -2.043 1.00 0.00 N ATOM 800 CA LYS A 54 4.383 14.720 -2.131 1.00 0.00 C ATOM 801 C LYS A 54 5.424 13.642 -1.845 1.00 0.00 C ATOM 802 O LYS A 54 6.397 13.492 -2.584 1.00 0.00 O ATOM 803 CB LYS A 54 4.553 15.881 -1.148 1.00 0.00 C ATOM 804 CG LYS A 54 4.116 15.547 0.268 1.00 0.00 C ATOM 805 CD LYS A 54 3.738 16.798 1.044 1.00 0.00 C ATOM 806 CE LYS A 54 4.008 16.634 2.531 1.00 0.00 C ATOM 807 NZ LYS A 54 5.387 17.065 2.895 1.00 0.00 N ATOM 0 H LYS A 54 2.351 14.807 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 54 4.534 15.086 -3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.600 16.184 -1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.978 16.736 -1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.265 14.866 0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.922 15.026 0.785 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.303 17.649 0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.682 17.020 0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.283 17.218 3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.867 15.591 2.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.532 16.938 3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.079 16.491 2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.513 18.068 2.650 1.00 0.00 H new ATOM 821 N HIS A 55 5.211 12.892 -0.768 1.00 0.00 N ATOM 822 CA HIS A 55 6.130 11.825 -0.386 1.00 0.00 C ATOM 823 C HIS A 55 6.076 10.676 -1.388 1.00 0.00 C ATOM 824 O HIS A 55 7.102 10.084 -1.726 1.00 0.00 O ATOM 825 CB HIS A 55 5.795 11.313 1.015 1.00 0.00 C ATOM 826 CG HIS A 55 6.533 12.026 2.106 1.00 0.00 C ATOM 827 ND1 HIS A 55 6.408 11.696 3.439 1.00 0.00 N ATOM 828 CD2 HIS A 55 7.410 13.056 2.055 1.00 0.00 C ATOM 829 CE1 HIS A 55 7.175 12.494 4.161 1.00 0.00 C ATOM 830 NE2 HIS A 55 7.793 13.328 3.345 1.00 0.00 N ATOM 0 H HIS A 55 4.411 13.003 -0.145 1.00 0.00 H new ATOM 0 HA HIS A 55 7.141 12.233 -0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 55 4.723 11.417 1.184 1.00 0.00 H new ATOM 0 HB3 HIS A 55 6.024 10.249 1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 55 7.746 13.568 1.165 1.00 0.00 H new ATOM 0 HE1 HIS A 55 7.279 12.468 5.236 1.00 0.00 H new ATOM 0 HE2 HIS A 55 8.449 14.056 3.627 1.00 0.00 H new ATOM 838 N LEU A 56 4.873 10.364 -1.858 1.00 0.00 N ATOM 839 CA LEU A 56 4.684 9.285 -2.821 1.00 0.00 C ATOM 840 C LEU A 56 5.554 9.498 -4.056 1.00 0.00 C ATOM 841 O LEU A 56 6.209 8.572 -4.534 1.00 0.00 O ATOM 842 CB LEU A 56 3.213 9.191 -3.229 1.00 0.00 C ATOM 843 CG LEU A 56 2.870 8.114 -4.260 1.00 0.00 C ATOM 844 CD1 LEU A 56 2.921 6.733 -3.626 1.00 0.00 C ATOM 845 CD2 LEU A 56 1.499 8.374 -4.866 1.00 0.00 C ATOM 0 H LEU A 56 4.014 10.843 -1.588 1.00 0.00 H new ATOM 0 HA LEU A 56 4.983 8.351 -2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.619 9.010 -2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.904 10.158 -3.627 1.00 0.00 H new ATOM 0 HG LEU A 56 3.611 8.153 -5.058 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.674 5.980 -4.374 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.923 6.547 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.202 6.681 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.271 7.598 -5.597 1.00 0.00 H new ATOM 0 HD22 LEU A 56 0.745 8.363 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.497 9.347 -5.357 1.00 0.00 H new ATOM 857 N LYS A 57 5.557 10.725 -4.566 1.00 0.00 N ATOM 858 CA LYS A 57 6.348 11.062 -5.743 1.00 0.00 C ATOM 859 C LYS A 57 7.837 10.867 -5.472 1.00 0.00 C ATOM 860 O LYS A 57 8.482 10.020 -6.089 1.00 0.00 O ATOM 861 CB LYS A 57 6.082 12.509 -6.164 1.00 0.00 C ATOM 862 CG LYS A 57 7.043 13.021 -7.223 1.00 0.00 C ATOM 863 CD LYS A 57 6.614 14.378 -7.757 1.00 0.00 C ATOM 864 CE LYS A 57 5.567 14.241 -8.851 1.00 0.00 C ATOM 865 NZ LYS A 57 5.343 15.526 -9.569 1.00 0.00 N ATOM 0 H LYS A 57 5.020 11.503 -4.182 1.00 0.00 H new ATOM 0 HA LYS A 57 6.053 10.394 -6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.063 12.587 -6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.146 13.152 -5.286 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.045 13.096 -6.801 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.096 12.306 -8.044 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.213 14.981 -6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.483 14.908 -8.148 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.883 13.478 -9.562 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.628 13.901 -8.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.623 15.390 -10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.017 16.248 -8.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.233 15.838 -10.007 1.00 0.00 H new ATOM 879 N GLU A 58 8.374 11.654 -4.545 1.00 0.00 N ATOM 880 CA GLU A 58 9.786 11.566 -4.194 1.00 0.00 C ATOM 881 C GLU A 58 10.195 10.117 -3.945 1.00 0.00 C ATOM 882 O GLU A 58 11.351 9.743 -4.144 1.00 0.00 O ATOM 883 CB GLU A 58 10.079 12.410 -2.952 1.00 0.00 C ATOM 884 CG GLU A 58 9.074 12.212 -1.830 1.00 0.00 C ATOM 885 CD GLU A 58 9.481 11.110 -0.871 1.00 0.00 C ATOM 886 OE1 GLU A 58 10.434 10.368 -1.188 1.00 0.00 O ATOM 887 OE2 GLU A 58 8.845 10.989 0.198 1.00 0.00 O ATOM 0 H GLU A 58 7.853 12.359 -4.024 1.00 0.00 H new ATOM 0 HA GLU A 58 10.367 11.951 -5.032 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.075 12.165 -2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.093 13.463 -3.234 1.00 0.00 H new ATOM 0 HG2 GLU A 58 8.962 13.146 -1.279 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.100 11.975 -2.257 1.00 0.00 H new ATOM 894 N HIS A 59 9.238 9.305 -3.507 1.00 0.00 N ATOM 895 CA HIS A 59 9.497 7.896 -3.230 1.00 0.00 C ATOM 896 C HIS A 59 9.603 7.099 -4.527 1.00 0.00 C ATOM 897 O HIS A 59 10.454 6.221 -4.659 1.00 0.00 O ATOM 898 CB HIS A 59 8.391 7.316 -2.349 1.00 0.00 C ATOM 899 CG HIS A 59 8.351 5.819 -2.347 1.00 0.00 C ATOM 900 ND1 HIS A 59 9.301 5.041 -1.718 1.00 0.00 N ATOM 901 CD2 HIS A 59 7.467 4.956 -2.900 1.00 0.00 C ATOM 902 CE1 HIS A 59 9.004 3.765 -1.886 1.00 0.00 C ATOM 903 NE2 HIS A 59 7.895 3.686 -2.600 1.00 0.00 N ATOM 0 H HIS A 59 8.276 9.598 -3.336 1.00 0.00 H new ATOM 0 HA HIS A 59 10.447 7.823 -2.701 1.00 0.00 H new ATOM 0 HB2 HIS A 59 8.529 7.669 -1.327 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.428 7.697 -2.690 1.00 0.00 H new ATOM 0 HD1 HIS A 59 10.107 5.396 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 59 6.588 5.218 -3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.571 2.929 -1.505 1.00 0.00 H new ATOM 911 N MET A 60 8.730 7.410 -5.480 1.00 0.00 N ATOM 912 CA MET A 60 8.726 6.722 -6.766 1.00 0.00 C ATOM 913 C MET A 60 10.071 6.877 -7.469 1.00 0.00 C ATOM 914 O MET A 60 10.591 5.925 -8.053 1.00 0.00 O ATOM 915 CB MET A 60 7.606 7.266 -7.655 1.00 0.00 C ATOM 916 CG MET A 60 6.220 6.806 -7.235 1.00 0.00 C ATOM 917 SD MET A 60 5.724 5.270 -8.038 1.00 0.00 S ATOM 918 CE MET A 60 6.126 4.077 -6.765 1.00 0.00 C ATOM 0 H MET A 60 8.017 8.133 -5.386 1.00 0.00 H new ATOM 0 HA MET A 60 8.552 5.662 -6.583 1.00 0.00 H new ATOM 0 HB2 MET A 60 7.638 8.355 -7.640 1.00 0.00 H new ATOM 0 HB3 MET A 60 7.787 6.955 -8.684 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.199 6.669 -6.154 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.496 7.585 -7.472 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.483 3.203 -6.869 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.168 3.774 -6.866 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.972 4.526 -5.784 1.00 0.00 H new ATOM 928 N LYS A 61 10.629 8.081 -7.411 1.00 0.00 N ATOM 929 CA LYS A 61 11.914 8.360 -8.041 1.00 0.00 C ATOM 930 C LYS A 61 12.831 7.144 -7.969 1.00 0.00 C ATOM 931 O LYS A 61 13.462 6.769 -8.959 1.00 0.00 O ATOM 932 CB LYS A 61 12.586 9.559 -7.368 1.00 0.00 C ATOM 933 CG LYS A 61 11.986 10.896 -7.768 1.00 0.00 C ATOM 934 CD LYS A 61 12.837 12.057 -7.281 1.00 0.00 C ATOM 935 CE LYS A 61 12.234 13.395 -7.680 1.00 0.00 C ATOM 936 NZ LYS A 61 11.045 13.737 -6.851 1.00 0.00 N ATOM 0 H LYS A 61 10.211 8.880 -6.934 1.00 0.00 H new ATOM 0 HA LYS A 61 11.732 8.594 -9.090 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.512 9.446 -6.286 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.647 9.557 -7.617 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.891 10.943 -8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.981 10.983 -7.356 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.933 12.009 -6.196 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.842 11.972 -7.695 1.00 0.00 H new ATOM 0 HE2 LYS A 61 12.986 14.177 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 61 11.947 13.365 -8.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.663 14.656 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 10.317 13.004 -6.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 11.323 13.791 -5.850 1.00 0.00 H new ATOM 950 N LEU A 62 12.901 6.530 -6.794 1.00 0.00 N ATOM 951 CA LEU A 62 13.740 5.353 -6.593 1.00 0.00 C ATOM 952 C LEU A 62 13.261 4.189 -7.454 1.00 0.00 C ATOM 953 O LEU A 62 14.027 3.622 -8.234 1.00 0.00 O ATOM 954 CB LEU A 62 13.739 4.947 -5.119 1.00 0.00 C ATOM 955 CG LEU A 62 14.144 6.034 -4.122 1.00 0.00 C ATOM 956 CD1 LEU A 62 13.730 5.646 -2.711 1.00 0.00 C ATOM 957 CD2 LEU A 62 15.643 6.287 -4.190 1.00 0.00 C ATOM 0 H LEU A 62 12.387 6.827 -5.965 1.00 0.00 H new ATOM 0 HA LEU A 62 14.757 5.607 -6.892 1.00 0.00 H new ATOM 0 HB2 LEU A 62 12.739 4.599 -4.860 1.00 0.00 H new ATOM 0 HB3 LEU A 62 14.414 4.100 -4.996 1.00 0.00 H new ATOM 0 HG LEU A 62 13.627 6.956 -4.389 1.00 0.00 H new ATOM 0 HD11 LEU A 62 14.027 6.431 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 62 12.648 5.516 -2.672 1.00 0.00 H new ATOM 0 HD13 LEU A 62 14.218 4.712 -2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 62 15.914 7.063 -3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.178 5.369 -3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 62 15.912 6.611 -5.195 1.00 0.00 H new ATOM 969 N HIS A 63 11.987 3.838 -7.309 1.00 0.00 N ATOM 970 CA HIS A 63 11.404 2.742 -8.075 1.00 0.00 C ATOM 971 C HIS A 63 11.630 2.945 -9.570 1.00 0.00 C ATOM 972 O HIS A 63 11.967 2.005 -10.290 1.00 0.00 O ATOM 973 CB HIS A 63 9.907 2.629 -7.784 1.00 0.00 C ATOM 974 CG HIS A 63 9.599 1.938 -6.492 1.00 0.00 C ATOM 975 ND1 HIS A 63 9.836 0.596 -6.280 1.00 0.00 N ATOM 976 CD2 HIS A 63 9.071 2.411 -5.339 1.00 0.00 C ATOM 977 CE1 HIS A 63 9.466 0.274 -5.054 1.00 0.00 C ATOM 978 NE2 HIS A 63 8.998 1.358 -4.462 1.00 0.00 N ATOM 0 H HIS A 63 11.339 4.296 -6.668 1.00 0.00 H new ATOM 0 HA HIS A 63 11.896 1.817 -7.773 1.00 0.00 H new ATOM 0 HB2 HIS A 63 9.473 3.628 -7.765 1.00 0.00 H new ATOM 0 HB3 HIS A 63 9.426 2.088 -8.599 1.00 0.00 H new ATOM 0 HD1 HIS A 63 10.235 -0.047 -6.964 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.764 3.428 -5.145 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.534 -0.708 -4.611 1.00 0.00 H new