USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -139:sc= -1.11 USER MOD Set 1.2: A 39 CYS SG : rot 102:sc= -0.411 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.18! C(o=-16!,f=-15!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -6.4! C(o=-16!,f=-15!) USER MOD Set 2.1: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 27 MET CE :methyl 152:sc= -0.0103 (180deg=0) USER MOD Set 2.3: A 31 THR OG1 : rot 100:sc= -2.06! USER MOD Single : A 22 LYS NZ :NH3+ -145:sc= -0.315 (180deg=-1.43!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -42:sc= 1.16 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -149:sc= -0.147 (180deg=-1.08) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.85 K(o=-0.85,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -5.24! C(o=-5.2!,f=-2.3!) USER MOD Single : A 55 THR OG1 : rot 78:sc= 0.759 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.556 8.120 5.719 1.00 0.00 N ATOM 93 CA ILE A 20 -5.221 7.463 5.728 1.00 0.00 C ATOM 94 C ILE A 20 -4.892 6.963 4.322 1.00 0.00 C ATOM 95 O ILE A 20 -3.789 7.117 3.836 1.00 0.00 O ATOM 96 CB ILE A 20 -5.238 6.279 6.695 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.157 6.598 7.875 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.822 6.016 7.209 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.808 7.979 8.430 1.00 0.00 C ATOM 0 HA ILE A 20 -4.466 8.182 6.048 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.605 5.393 6.176 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.199 6.575 7.556 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.045 5.842 8.652 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.836 5.172 7.898 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.166 5.788 6.369 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.453 6.901 7.727 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.462 8.209 9.271 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.771 7.985 8.764 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.943 8.729 7.651 1.00 0.00 H new ATOM 111 N ASP A 21 -5.844 6.362 3.669 1.00 0.00 N ATOM 112 CA ASP A 21 -5.595 5.842 2.296 1.00 0.00 C ATOM 113 C ASP A 21 -5.553 7.007 1.305 1.00 0.00 C ATOM 114 O ASP A 21 -4.979 6.905 0.239 1.00 0.00 O ATOM 115 CB ASP A 21 -6.721 4.883 1.903 1.00 0.00 C ATOM 116 CG ASP A 21 -6.249 3.439 2.089 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.752 3.134 3.160 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.393 2.665 1.158 1.00 0.00 O ATOM 0 H ASP A 21 -6.787 6.207 4.027 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.641 5.315 2.277 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.603 5.070 2.515 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.011 5.051 0.866 1.00 0.00 H new ATOM 123 N LYS A 22 -6.156 8.112 1.644 1.00 0.00 N ATOM 124 CA LYS A 22 -6.150 9.277 0.716 1.00 0.00 C ATOM 125 C LYS A 22 -4.931 10.155 1.005 1.00 0.00 C ATOM 126 O LYS A 22 -4.825 11.263 0.519 1.00 0.00 O ATOM 127 CB LYS A 22 -7.428 10.094 0.916 1.00 0.00 C ATOM 128 CG LYS A 22 -7.871 10.682 -0.426 1.00 0.00 C ATOM 129 CD LYS A 22 -7.694 12.201 -0.402 1.00 0.00 C ATOM 130 CE LYS A 22 -9.011 12.862 0.002 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.067 12.513 -0.991 1.00 0.00 N ATOM 0 H LYS A 22 -6.652 8.259 2.523 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.104 8.921 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.216 9.463 1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.253 10.894 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.283 10.250 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.914 10.430 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.907 12.475 0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.383 12.557 -1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.308 12.529 0.997 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.887 13.944 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.711 13.321 -1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.624 12.285 -1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.604 11.690 -0.652 1.00 0.00 H new ATOM 145 N TYR A 23 -4.009 9.672 1.791 1.00 0.00 N ATOM 146 CA TYR A 23 -2.801 10.483 2.107 1.00 0.00 C ATOM 147 C TYR A 23 -1.640 9.552 2.457 1.00 0.00 C ATOM 148 O TYR A 23 -0.732 9.922 3.174 1.00 0.00 O ATOM 149 CB TYR A 23 -3.096 11.392 3.300 1.00 0.00 C ATOM 150 CG TYR A 23 -4.198 12.355 2.939 1.00 0.00 C ATOM 151 CD1 TYR A 23 -4.009 13.283 1.908 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.412 12.321 3.635 1.00 0.00 C ATOM 153 CE1 TYR A 23 -5.032 14.175 1.573 1.00 0.00 C ATOM 154 CE2 TYR A 23 -6.436 13.214 3.301 1.00 0.00 C ATOM 155 CZ TYR A 23 -6.247 14.142 2.269 1.00 0.00 C ATOM 156 OH TYR A 23 -7.257 15.021 1.939 1.00 0.00 O ATOM 0 H TYR A 23 -4.040 8.751 2.228 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.535 11.090 1.242 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.390 10.794 4.163 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.198 11.941 3.583 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.072 13.310 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.558 11.605 4.430 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.885 14.890 0.777 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.372 13.188 3.839 1.00 0.00 H new ATOM 0 HH TYR A 23 -8.031 14.862 2.519 1.00 0.00 H new ATOM 166 N VAL A 24 -1.668 8.343 1.970 1.00 0.00 N ATOM 167 CA VAL A 24 -0.571 7.392 2.291 1.00 0.00 C ATOM 168 C VAL A 24 0.115 6.920 1.005 1.00 0.00 C ATOM 169 O VAL A 24 0.082 5.754 0.668 1.00 0.00 O ATOM 170 CB VAL A 24 -1.160 6.188 3.027 1.00 0.00 C ATOM 171 CG1 VAL A 24 -2.030 5.375 2.066 1.00 0.00 C ATOM 172 CG2 VAL A 24 -0.027 5.309 3.559 1.00 0.00 C ATOM 0 H VAL A 24 -2.402 7.974 1.365 1.00 0.00 H new ATOM 0 HA VAL A 24 0.168 7.891 2.919 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.770 6.537 3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.449 4.517 2.592 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.839 6.001 1.690 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.422 5.027 1.231 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.448 4.451 4.083 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.585 4.961 2.727 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.590 5.887 4.246 1.00 0.00 H new ATOM 182 N LYS A 25 0.751 7.808 0.290 1.00 0.00 N ATOM 183 CA LYS A 25 1.444 7.381 -0.957 1.00 0.00 C ATOM 184 C LYS A 25 2.342 6.188 -0.626 1.00 0.00 C ATOM 185 O LYS A 25 3.119 6.230 0.307 1.00 0.00 O ATOM 186 CB LYS A 25 2.295 8.535 -1.495 1.00 0.00 C ATOM 187 CG LYS A 25 2.029 8.711 -2.991 1.00 0.00 C ATOM 188 CD LYS A 25 3.021 7.862 -3.788 1.00 0.00 C ATOM 189 CE LYS A 25 2.333 7.309 -5.037 1.00 0.00 C ATOM 190 NZ LYS A 25 3.356 7.025 -6.084 1.00 0.00 N ATOM 0 H LYS A 25 0.820 8.801 0.513 1.00 0.00 H new ATOM 0 HA LYS A 25 0.713 7.100 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.057 9.455 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.352 8.332 -1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.007 8.414 -3.227 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.127 9.761 -3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.884 8.464 -4.072 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.392 7.043 -3.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.787 6.399 -4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.604 8.027 -5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.888 6.649 -6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.859 7.903 -6.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.036 6.325 -5.724 1.00 0.00 H new ATOM 204 N GLU A 26 2.235 5.118 -1.362 1.00 0.00 N ATOM 205 CA GLU A 26 3.079 3.930 -1.052 1.00 0.00 C ATOM 206 C GLU A 26 3.773 3.419 -2.316 1.00 0.00 C ATOM 207 O GLU A 26 3.210 3.412 -3.393 1.00 0.00 O ATOM 208 CB GLU A 26 2.195 2.820 -0.479 1.00 0.00 C ATOM 209 CG GLU A 26 1.327 2.232 -1.592 1.00 0.00 C ATOM 210 CD GLU A 26 1.984 0.962 -2.133 1.00 0.00 C ATOM 211 OE1 GLU A 26 3.197 0.862 -2.045 1.00 0.00 O ATOM 212 OE2 GLU A 26 1.263 0.109 -2.626 1.00 0.00 O ATOM 0 H GLU A 26 1.606 5.014 -2.158 1.00 0.00 H new ATOM 0 HA GLU A 26 3.839 4.218 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.814 2.040 -0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.565 3.217 0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.332 2.005 -1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.203 2.960 -2.394 1.00 0.00 H new ATOM 219 N MET A 27 4.992 2.975 -2.179 1.00 0.00 N ATOM 220 CA MET A 27 5.739 2.441 -3.351 1.00 0.00 C ATOM 221 C MET A 27 6.541 1.214 -2.896 1.00 0.00 C ATOM 222 O MET A 27 7.350 1.311 -1.989 1.00 0.00 O ATOM 223 CB MET A 27 6.691 3.511 -3.885 1.00 0.00 C ATOM 224 CG MET A 27 6.201 3.986 -5.255 1.00 0.00 C ATOM 225 SD MET A 27 7.513 4.918 -6.081 1.00 0.00 S ATOM 226 CE MET A 27 6.922 6.571 -5.648 1.00 0.00 C ATOM 0 H MET A 27 5.506 2.959 -1.298 1.00 0.00 H new ATOM 0 HA MET A 27 5.045 2.161 -4.143 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.738 4.351 -3.192 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.700 3.108 -3.967 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.910 3.131 -5.865 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.315 4.611 -5.139 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.766 7.259 -5.601 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.216 6.914 -6.404 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.427 6.538 -4.677 1.00 0.00 H new ATOM 236 N PRO A 28 6.285 0.089 -3.521 1.00 0.00 N ATOM 237 CA PRO A 28 6.954 -1.176 -3.173 1.00 0.00 C ATOM 238 C PRO A 28 8.420 -1.154 -3.595 1.00 0.00 C ATOM 239 O PRO A 28 9.168 -2.070 -3.315 1.00 0.00 O ATOM 240 CB PRO A 28 6.157 -2.236 -3.941 1.00 0.00 C ATOM 241 CG PRO A 28 5.444 -1.491 -5.090 1.00 0.00 C ATOM 242 CD PRO A 28 5.332 -0.021 -4.646 1.00 0.00 C ATOM 0 HA PRO A 28 6.968 -1.368 -2.100 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.816 -3.012 -4.330 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.435 -2.728 -3.289 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.009 -1.575 -6.018 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.458 -1.917 -5.277 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.591 0.661 -5.456 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.317 0.225 -4.334 1.00 0.00 H new ATOM 250 N ASP A 29 8.850 -0.110 -4.244 1.00 0.00 N ATOM 251 CA ASP A 29 10.275 -0.040 -4.648 1.00 0.00 C ATOM 252 C ASP A 29 11.101 0.369 -3.427 1.00 0.00 C ATOM 253 O ASP A 29 12.222 -0.065 -3.264 1.00 0.00 O ATOM 254 CB ASP A 29 10.451 0.991 -5.767 1.00 0.00 C ATOM 255 CG ASP A 29 10.358 2.404 -5.189 1.00 0.00 C ATOM 256 OD1 ASP A 29 11.344 2.863 -4.635 1.00 0.00 O ATOM 257 OD2 ASP A 29 9.305 3.003 -5.309 1.00 0.00 O ATOM 0 H ASP A 29 8.279 0.692 -4.510 1.00 0.00 H new ATOM 0 HA ASP A 29 10.608 -1.010 -5.017 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.416 0.851 -6.255 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.685 0.849 -6.529 1.00 0.00 H new ATOM 262 N LYS A 30 10.523 1.190 -2.573 1.00 0.00 N ATOM 263 CA LYS A 30 11.193 1.669 -1.334 1.00 0.00 C ATOM 264 C LYS A 30 10.893 3.154 -1.181 1.00 0.00 C ATOM 265 O LYS A 30 11.786 3.977 -1.156 1.00 0.00 O ATOM 266 CB LYS A 30 12.714 1.475 -1.384 1.00 0.00 C ATOM 267 CG LYS A 30 13.073 0.084 -0.858 1.00 0.00 C ATOM 268 CD LYS A 30 13.490 0.185 0.612 1.00 0.00 C ATOM 269 CE LYS A 30 14.790 -0.592 0.829 1.00 0.00 C ATOM 270 NZ LYS A 30 15.761 0.262 1.572 1.00 0.00 N ATOM 0 H LYS A 30 9.579 1.555 -2.698 1.00 0.00 H new ATOM 0 HA LYS A 30 10.814 1.089 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.072 1.591 -2.407 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.208 2.240 -0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.219 -0.586 -0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.884 -0.341 -1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.628 1.230 0.891 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.704 -0.215 1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.591 -1.506 1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.212 -0.891 -0.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.645 -0.266 1.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.959 1.122 1.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.357 0.526 2.493 1.00 0.00 H new ATOM 284 N THR A 31 9.641 3.515 -1.098 1.00 0.00 N ATOM 285 CA THR A 31 9.312 4.960 -0.967 1.00 0.00 C ATOM 286 C THR A 31 7.915 5.136 -0.377 1.00 0.00 C ATOM 287 O THR A 31 7.075 4.262 -0.452 1.00 0.00 O ATOM 288 CB THR A 31 9.371 5.638 -2.344 1.00 0.00 C ATOM 289 OG1 THR A 31 8.053 5.907 -2.802 1.00 0.00 O ATOM 290 CG2 THR A 31 10.086 4.735 -3.352 1.00 0.00 C ATOM 0 H THR A 31 8.843 2.880 -1.115 1.00 0.00 H new ATOM 0 HA THR A 31 10.042 5.421 -0.301 1.00 0.00 H new ATOM 0 HB THR A 31 9.924 6.572 -2.250 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.835 6.848 -2.638 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.120 5.229 -4.323 1.00 0.00 H new ATOM 0 HG22 THR A 31 11.102 4.539 -3.009 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.546 3.793 -3.443 1.00 0.00 H new ATOM 298 N PHE A 32 7.669 6.277 0.202 1.00 0.00 N ATOM 299 CA PHE A 32 6.335 6.552 0.803 1.00 0.00 C ATOM 300 C PHE A 32 6.173 8.064 0.956 1.00 0.00 C ATOM 301 O PHE A 32 7.136 8.780 1.145 1.00 0.00 O ATOM 302 CB PHE A 32 6.241 5.882 2.175 1.00 0.00 C ATOM 303 CG PHE A 32 5.558 4.543 2.031 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.162 4.459 2.094 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.322 3.387 1.832 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.530 3.218 1.960 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.689 2.146 1.696 1.00 0.00 C ATOM 308 CZ PHE A 32 4.292 2.061 1.761 1.00 0.00 C ATOM 0 H PHE A 32 8.342 7.039 0.285 1.00 0.00 H new ATOM 0 HA PHE A 32 5.548 6.156 0.162 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.237 5.751 2.598 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.683 6.516 2.864 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.573 5.352 2.246 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.399 3.453 1.783 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.453 3.153 2.010 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.278 1.254 1.541 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.803 1.103 1.658 1.00 0.00 H new ATOM 318 N GLU A 33 4.971 8.563 0.868 1.00 0.00 N ATOM 319 CA GLU A 33 4.778 10.032 1.002 1.00 0.00 C ATOM 320 C GLU A 33 3.436 10.331 1.672 1.00 0.00 C ATOM 321 O GLU A 33 2.400 10.342 1.035 1.00 0.00 O ATOM 322 CB GLU A 33 4.804 10.676 -0.386 1.00 0.00 C ATOM 323 CG GLU A 33 5.542 12.015 -0.316 1.00 0.00 C ATOM 324 CD GLU A 33 4.569 13.153 -0.630 1.00 0.00 C ATOM 325 OE1 GLU A 33 4.035 13.165 -1.727 1.00 0.00 O ATOM 326 OE2 GLU A 33 4.374 13.993 0.232 1.00 0.00 O ATOM 0 H GLU A 33 4.121 8.021 0.710 1.00 0.00 H new ATOM 0 HA GLU A 33 5.581 10.440 1.616 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.298 10.013 -1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.787 10.828 -0.747 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.972 12.154 0.676 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.369 12.024 -1.026 1.00 0.00 H new ATOM 333 N CYS A 34 3.450 10.598 2.948 1.00 0.00 N ATOM 334 CA CYS A 34 2.181 10.924 3.655 1.00 0.00 C ATOM 335 C CYS A 34 1.637 12.225 3.062 1.00 0.00 C ATOM 336 O CYS A 34 2.105 13.303 3.374 1.00 0.00 O ATOM 337 CB CYS A 34 2.477 11.108 5.146 1.00 0.00 C ATOM 338 SG CYS A 34 0.937 11.295 6.085 1.00 0.00 S ATOM 0 H CYS A 34 4.286 10.604 3.532 1.00 0.00 H new ATOM 0 HA CYS A 34 1.448 10.126 3.537 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.035 10.250 5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.107 11.986 5.292 1.00 0.00 H new ATOM 0 HG CYS A 34 1.087 12.221 6.985 1.00 0.00 H new ATOM 343 N LEU A 35 0.673 12.135 2.189 1.00 0.00 N ATOM 344 CA LEU A 35 0.125 13.368 1.555 1.00 0.00 C ATOM 345 C LEU A 35 -0.805 14.099 2.525 1.00 0.00 C ATOM 346 O LEU A 35 -1.457 15.057 2.160 1.00 0.00 O ATOM 347 CB LEU A 35 -0.647 12.991 0.291 1.00 0.00 C ATOM 348 CG LEU A 35 0.187 12.020 -0.545 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.720 10.925 -1.112 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.848 12.778 -1.698 1.00 0.00 C ATOM 0 H LEU A 35 0.241 11.262 1.887 1.00 0.00 H new ATOM 0 HA LEU A 35 0.952 14.029 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.600 12.533 0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.874 13.885 -0.290 1.00 0.00 H new ATOM 0 HG LEU A 35 0.955 11.568 0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.126 10.233 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.193 10.384 -0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.488 11.377 -1.740 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.443 12.086 -2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.079 13.229 -2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.494 13.559 -1.297 1.00 0.00 H new ATOM 362 N PHE A 36 -0.873 13.673 3.756 1.00 0.00 N ATOM 363 CA PHE A 36 -1.762 14.371 4.722 1.00 0.00 C ATOM 364 C PHE A 36 -1.375 15.852 4.768 1.00 0.00 C ATOM 365 O PHE A 36 -0.208 16.185 4.698 1.00 0.00 O ATOM 366 CB PHE A 36 -1.579 13.749 6.106 1.00 0.00 C ATOM 367 CG PHE A 36 -2.424 14.486 7.113 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.957 15.673 7.684 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.670 13.972 7.487 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.734 16.346 8.633 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.449 14.645 8.433 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.981 15.833 9.008 1.00 0.00 C ATOM 0 H PHE A 36 -0.355 12.878 4.131 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.803 14.274 4.415 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.861 12.696 6.082 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.530 13.791 6.398 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.996 16.071 7.393 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.030 13.055 7.045 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.371 17.262 9.076 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.412 14.249 8.720 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.582 16.353 9.740 1.00 0.00 H new ATOM 382 N PRO A 37 -2.364 16.701 4.884 1.00 0.00 N ATOM 383 CA PRO A 37 -2.147 18.156 4.939 1.00 0.00 C ATOM 384 C PRO A 37 -1.590 18.558 6.303 1.00 0.00 C ATOM 385 O PRO A 37 -2.265 18.490 7.309 1.00 0.00 O ATOM 386 CB PRO A 37 -3.541 18.741 4.699 1.00 0.00 C ATOM 387 CG PRO A 37 -4.548 17.629 5.072 1.00 0.00 C ATOM 388 CD PRO A 37 -3.782 16.295 4.976 1.00 0.00 C ATOM 0 HA PRO A 37 -1.422 18.515 4.208 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.700 19.630 5.309 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.662 19.043 3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.938 17.781 6.078 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.402 17.636 4.395 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.962 15.668 5.849 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.090 15.720 4.103 1.00 0.00 H new ATOM 396 N GLY A 38 -0.352 18.961 6.336 1.00 0.00 N ATOM 397 CA GLY A 38 0.276 19.352 7.625 1.00 0.00 C ATOM 398 C GLY A 38 1.447 18.409 7.894 1.00 0.00 C ATOM 399 O GLY A 38 2.329 18.700 8.677 1.00 0.00 O ATOM 0 H GLY A 38 0.255 19.036 5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.623 20.385 7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.452 19.294 8.435 1.00 0.00 H new ATOM 403 N CYS A 39 1.459 17.277 7.241 1.00 0.00 N ATOM 404 CA CYS A 39 2.570 16.305 7.445 1.00 0.00 C ATOM 405 C CYS A 39 3.848 16.840 6.797 1.00 0.00 C ATOM 406 O CYS A 39 3.822 17.786 6.034 1.00 0.00 O ATOM 407 CB CYS A 39 2.201 14.971 6.794 1.00 0.00 C ATOM 408 SG CYS A 39 3.274 13.662 7.438 1.00 0.00 S ATOM 0 H CYS A 39 0.745 16.984 6.574 1.00 0.00 H new ATOM 0 HA CYS A 39 2.734 16.164 8.513 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.157 14.732 6.997 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.307 15.042 5.711 1.00 0.00 H new ATOM 0 HG CYS A 39 2.627 12.969 8.327 1.00 0.00 H new ATOM 413 N THR A 40 4.967 16.238 7.092 1.00 0.00 N ATOM 414 CA THR A 40 6.247 16.703 6.492 1.00 0.00 C ATOM 415 C THR A 40 7.292 15.592 6.607 1.00 0.00 C ATOM 416 O THR A 40 8.474 15.849 6.727 1.00 0.00 O ATOM 417 CB THR A 40 6.739 17.947 7.238 1.00 0.00 C ATOM 418 OG1 THR A 40 7.975 18.372 6.681 1.00 0.00 O ATOM 419 CG2 THR A 40 6.931 17.613 8.718 1.00 0.00 C ATOM 0 H THR A 40 5.049 15.442 7.725 1.00 0.00 H new ATOM 0 HA THR A 40 6.090 16.950 5.442 1.00 0.00 H new ATOM 0 HB THR A 40 6.003 18.745 7.141 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.541 17.591 6.508 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.281 18.499 9.248 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.982 17.287 9.143 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.667 16.815 8.818 1.00 0.00 H new ATOM 427 N LYS A 41 6.870 14.355 6.580 1.00 0.00 N ATOM 428 CA LYS A 41 7.850 13.237 6.696 1.00 0.00 C ATOM 429 C LYS A 41 7.552 12.159 5.648 1.00 0.00 C ATOM 430 O LYS A 41 6.439 11.688 5.523 1.00 0.00 O ATOM 431 CB LYS A 41 7.753 12.621 8.093 1.00 0.00 C ATOM 432 CG LYS A 41 9.160 12.381 8.643 1.00 0.00 C ATOM 433 CD LYS A 41 9.065 11.803 10.057 1.00 0.00 C ATOM 434 CE LYS A 41 8.075 12.630 10.882 1.00 0.00 C ATOM 435 NZ LYS A 41 8.287 12.358 12.331 1.00 0.00 N ATOM 0 H LYS A 41 5.895 14.072 6.483 1.00 0.00 H new ATOM 0 HA LYS A 41 8.854 13.628 6.530 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.200 13.285 8.757 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.202 11.681 8.050 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.703 11.694 7.994 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.720 13.316 8.658 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.740 10.763 10.015 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.046 11.812 10.531 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.212 13.692 10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.052 12.380 10.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.615 12.920 12.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.136 11.347 12.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.259 12.618 12.594 1.00 0.00 H new ATOM 449 N THR A 42 8.549 11.756 4.907 1.00 0.00 N ATOM 450 CA THR A 42 8.343 10.697 3.877 1.00 0.00 C ATOM 451 C THR A 42 9.099 9.440 4.309 1.00 0.00 C ATOM 452 O THR A 42 10.036 9.507 5.082 1.00 0.00 O ATOM 453 CB THR A 42 8.878 11.183 2.530 1.00 0.00 C ATOM 454 OG1 THR A 42 10.276 10.941 2.459 1.00 0.00 O ATOM 455 CG2 THR A 42 8.608 12.681 2.383 1.00 0.00 C ATOM 0 H THR A 42 9.501 12.116 4.971 1.00 0.00 H new ATOM 0 HA THR A 42 7.281 10.474 3.778 1.00 0.00 H new ATOM 0 HB THR A 42 8.377 10.645 1.725 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.618 11.251 1.595 1.00 0.00 H new ATOM 0 HG21 THR A 42 8.990 13.027 1.422 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.535 12.864 2.434 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.107 13.221 3.188 1.00 0.00 H new ATOM 463 N PHE A 43 8.700 8.290 3.839 1.00 0.00 N ATOM 464 CA PHE A 43 9.402 7.044 4.256 1.00 0.00 C ATOM 465 C PHE A 43 9.728 6.184 3.032 1.00 0.00 C ATOM 466 O PHE A 43 9.672 6.635 1.906 1.00 0.00 O ATOM 467 CB PHE A 43 8.502 6.249 5.207 1.00 0.00 C ATOM 468 CG PHE A 43 7.678 7.201 6.044 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.642 7.940 5.455 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.947 7.344 7.410 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.878 8.819 6.230 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.183 8.223 8.186 1.00 0.00 C ATOM 473 CZ PHE A 43 6.149 8.961 7.596 1.00 0.00 C ATOM 0 H PHE A 43 7.924 8.160 3.189 1.00 0.00 H new ATOM 0 HA PHE A 43 10.331 7.312 4.760 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.847 5.590 4.637 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.109 5.614 5.852 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.434 7.830 4.401 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.745 6.776 7.865 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.080 9.387 5.775 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.391 8.332 9.240 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.561 9.640 8.195 1.00 0.00 H new ATOM 483 N LYS A 44 10.074 4.946 3.256 1.00 0.00 N ATOM 484 CA LYS A 44 10.415 4.036 2.125 1.00 0.00 C ATOM 485 C LYS A 44 10.618 2.623 2.672 1.00 0.00 C ATOM 486 O LYS A 44 11.675 2.293 3.175 1.00 0.00 O ATOM 487 CB LYS A 44 11.710 4.511 1.465 1.00 0.00 C ATOM 488 CG LYS A 44 12.711 4.928 2.544 1.00 0.00 C ATOM 489 CD LYS A 44 14.033 4.188 2.328 1.00 0.00 C ATOM 490 CE LYS A 44 14.643 3.824 3.682 1.00 0.00 C ATOM 491 NZ LYS A 44 14.555 4.997 4.597 1.00 0.00 N ATOM 0 H LYS A 44 10.136 4.522 4.182 1.00 0.00 H new ATOM 0 HA LYS A 44 9.610 4.040 1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.131 3.714 0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.505 5.350 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.875 6.005 2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.312 4.700 3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.865 3.286 1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.724 4.814 1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.117 2.972 4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.683 3.525 3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.359 4.984 5.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.579 5.875 4.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.666 4.952 5.134 1.00 0.00 H new ATOM 505 N ARG A 45 9.623 1.781 2.590 1.00 0.00 N ATOM 506 CA ARG A 45 9.787 0.399 3.121 1.00 0.00 C ATOM 507 C ARG A 45 8.464 -0.366 3.032 1.00 0.00 C ATOM 508 O ARG A 45 8.263 -1.172 2.145 1.00 0.00 O ATOM 509 CB ARG A 45 10.234 0.469 4.584 1.00 0.00 C ATOM 510 CG ARG A 45 10.162 -0.925 5.211 1.00 0.00 C ATOM 511 CD ARG A 45 10.382 -0.819 6.721 1.00 0.00 C ATOM 512 NE ARG A 45 10.514 -2.185 7.300 1.00 0.00 N ATOM 513 CZ ARG A 45 10.969 -2.339 8.513 1.00 0.00 C ATOM 514 NH1 ARG A 45 10.621 -1.502 9.452 1.00 0.00 N ATOM 515 NH2 ARG A 45 11.773 -3.330 8.788 1.00 0.00 N ATOM 0 H ARG A 45 8.712 1.989 2.182 1.00 0.00 H new ATOM 0 HA ARG A 45 10.537 -0.122 2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.252 0.854 4.646 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.598 1.160 5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.192 -1.378 5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.917 -1.574 4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 45 11.279 -0.236 6.929 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.547 -0.295 7.185 1.00 0.00 H new ATOM 0 HE ARG A 45 10.249 -3.000 6.748 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.993 -0.727 9.238 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.977 -1.623 10.400 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.046 -3.984 8.054 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.129 -3.450 9.736 1.00 0.00 H new ATOM 529 N ARG A 46 7.563 -0.137 3.951 1.00 0.00 N ATOM 530 CA ARG A 46 6.266 -0.871 3.916 1.00 0.00 C ATOM 531 C ARG A 46 5.114 0.078 4.249 1.00 0.00 C ATOM 532 O ARG A 46 5.198 1.272 4.048 1.00 0.00 O ATOM 533 CB ARG A 46 6.302 -2.007 4.940 1.00 0.00 C ATOM 534 CG ARG A 46 5.700 -3.272 4.326 1.00 0.00 C ATOM 535 CD ARG A 46 6.780 -4.022 3.543 1.00 0.00 C ATOM 536 NE ARG A 46 7.413 -5.043 4.426 1.00 0.00 N ATOM 537 CZ ARG A 46 6.826 -6.192 4.620 1.00 0.00 C ATOM 538 NH1 ARG A 46 6.887 -7.119 3.703 1.00 0.00 N ATOM 539 NH2 ARG A 46 6.177 -6.415 5.731 1.00 0.00 N ATOM 0 H ARG A 46 7.669 0.524 4.721 1.00 0.00 H new ATOM 0 HA ARG A 46 6.112 -1.278 2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.329 -2.196 5.252 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.744 -1.723 5.833 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.293 -3.911 5.109 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.873 -3.011 3.666 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.343 -4.503 2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.533 -3.323 3.179 1.00 0.00 H new ATOM 0 HE ARG A 46 8.305 -4.843 4.878 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.394 -6.945 2.835 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.428 -8.017 3.855 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.129 -5.691 6.448 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.718 -7.313 5.882 1.00 0.00 H new ATOM 553 N TYR A 47 4.034 -0.449 4.760 1.00 0.00 N ATOM 554 CA TYR A 47 2.868 0.417 5.106 1.00 0.00 C ATOM 555 C TYR A 47 2.926 0.745 6.591 1.00 0.00 C ATOM 556 O TYR A 47 1.926 0.713 7.280 1.00 0.00 O ATOM 557 CB TYR A 47 1.541 -0.305 4.830 1.00 0.00 C ATOM 558 CG TYR A 47 1.796 -1.709 4.344 1.00 0.00 C ATOM 559 CD1 TYR A 47 1.960 -2.746 5.269 1.00 0.00 C ATOM 560 CD2 TYR A 47 1.872 -1.968 2.975 1.00 0.00 C ATOM 561 CE1 TYR A 47 2.200 -4.050 4.819 1.00 0.00 C ATOM 562 CE2 TYR A 47 2.112 -3.271 2.522 1.00 0.00 C ATOM 563 CZ TYR A 47 2.275 -4.313 3.444 1.00 0.00 C ATOM 564 OH TYR A 47 2.511 -5.597 2.999 1.00 0.00 O ATOM 0 H TYR A 47 3.908 -1.443 4.953 1.00 0.00 H new ATOM 0 HA TYR A 47 2.917 1.319 4.496 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.939 -0.332 5.738 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.968 0.246 4.084 1.00 0.00 H new ATOM 0 HD1 TYR A 47 1.902 -2.541 6.328 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.746 -1.164 2.265 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.327 -4.852 5.531 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.171 -3.473 1.463 1.00 0.00 H new ATOM 0 HH TYR A 47 2.532 -5.605 2.019 1.00 0.00 H new ATOM 574 N ASN A 48 4.081 1.052 7.098 1.00 0.00 N ATOM 575 CA ASN A 48 4.172 1.367 8.541 1.00 0.00 C ATOM 576 C ASN A 48 3.884 2.853 8.740 1.00 0.00 C ATOM 577 O ASN A 48 3.278 3.265 9.714 1.00 0.00 O ATOM 578 CB ASN A 48 5.574 1.035 9.057 1.00 0.00 C ATOM 579 CG ASN A 48 5.646 -0.449 9.422 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.517 -0.811 10.574 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.849 -1.330 8.481 1.00 0.00 N ATOM 0 H ASN A 48 4.958 1.098 6.580 1.00 0.00 H new ATOM 0 HA ASN A 48 3.445 0.774 9.095 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.318 1.270 8.296 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.806 1.646 9.929 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.899 -2.322 8.713 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.957 -1.027 7.513 1.00 0.00 H new ATOM 588 N ILE A 49 4.304 3.663 7.811 1.00 0.00 N ATOM 589 CA ILE A 49 4.039 5.122 7.942 1.00 0.00 C ATOM 590 C ILE A 49 2.528 5.309 8.090 1.00 0.00 C ATOM 591 O ILE A 49 2.065 6.222 8.742 1.00 0.00 O ATOM 592 CB ILE A 49 4.581 5.905 6.717 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.450 6.264 5.745 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.626 5.076 5.970 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.872 4.988 5.141 1.00 0.00 C ATOM 0 H ILE A 49 4.815 3.382 6.974 1.00 0.00 H new ATOM 0 HA ILE A 49 4.555 5.518 8.817 1.00 0.00 H new ATOM 0 HB ILE A 49 5.036 6.822 7.092 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.670 6.817 6.267 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.828 6.914 4.956 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.995 5.641 5.114 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.456 4.848 6.639 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.174 4.147 5.624 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.068 5.244 4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.655 4.452 4.604 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.479 4.355 5.936 1.00 0.00 H new ATOM 607 N ARG A 50 1.759 4.432 7.499 1.00 0.00 N ATOM 608 CA ARG A 50 0.281 4.541 7.618 1.00 0.00 C ATOM 609 C ARG A 50 -0.069 4.678 9.097 1.00 0.00 C ATOM 610 O ARG A 50 -0.761 5.592 9.501 1.00 0.00 O ATOM 611 CB ARG A 50 -0.377 3.283 7.045 1.00 0.00 C ATOM 612 CG ARG A 50 -1.898 3.430 7.099 1.00 0.00 C ATOM 613 CD ARG A 50 -2.553 2.097 6.737 1.00 0.00 C ATOM 614 NE ARG A 50 -3.872 1.989 7.421 1.00 0.00 N ATOM 615 CZ ARG A 50 -4.675 1.000 7.140 1.00 0.00 C ATOM 616 NH1 ARG A 50 -4.193 -0.115 6.662 1.00 0.00 N ATOM 617 NH2 ARG A 50 -5.958 1.125 7.338 1.00 0.00 N ATOM 0 H ARG A 50 2.093 3.647 6.940 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.079 5.408 7.064 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.053 3.127 6.016 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.066 2.406 7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.209 3.741 8.097 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.224 4.207 6.407 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.684 2.026 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.908 1.270 7.035 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.148 2.689 8.110 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.189 -0.212 6.509 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.820 -0.889 6.442 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.334 1.996 7.713 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.586 0.352 7.118 1.00 0.00 H new ATOM 631 N SER A 51 0.428 3.789 9.912 1.00 0.00 N ATOM 632 CA SER A 51 0.147 3.888 11.367 1.00 0.00 C ATOM 633 C SER A 51 0.622 5.255 11.846 1.00 0.00 C ATOM 634 O SER A 51 -0.008 5.896 12.664 1.00 0.00 O ATOM 635 CB SER A 51 0.897 2.786 12.115 1.00 0.00 C ATOM 636 OG SER A 51 0.200 2.474 13.314 1.00 0.00 O ATOM 0 H SER A 51 1.014 3.002 9.633 1.00 0.00 H new ATOM 0 HA SER A 51 -0.920 3.771 11.556 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.982 1.898 11.488 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.911 3.112 12.345 1.00 0.00 H new ATOM 0 HG SER A 51 0.677 1.766 13.795 1.00 0.00 H new ATOM 642 N HIS A 52 1.726 5.715 11.321 1.00 0.00 N ATOM 643 CA HIS A 52 2.237 7.055 11.727 1.00 0.00 C ATOM 644 C HIS A 52 1.128 8.081 11.493 1.00 0.00 C ATOM 645 O HIS A 52 0.932 8.991 12.273 1.00 0.00 O ATOM 646 CB HIS A 52 3.504 7.393 10.895 1.00 0.00 C ATOM 647 CG HIS A 52 3.412 8.781 10.294 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.299 9.793 10.622 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.511 9.343 9.422 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.908 10.904 9.966 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.819 10.684 9.222 1.00 0.00 N ATOM 0 H HIS A 52 2.294 5.223 10.631 1.00 0.00 H new ATOM 0 HA HIS A 52 2.514 7.066 12.781 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.387 7.327 11.530 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.627 6.657 10.100 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.102 9.712 11.246 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.686 8.821 8.960 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.413 11.856 10.033 1.00 0.00 H new ATOM 659 N ILE A 53 0.401 7.933 10.425 1.00 0.00 N ATOM 660 CA ILE A 53 -0.694 8.889 10.141 1.00 0.00 C ATOM 661 C ILE A 53 -1.766 8.707 11.204 1.00 0.00 C ATOM 662 O ILE A 53 -2.064 9.608 11.960 1.00 0.00 O ATOM 663 CB ILE A 53 -1.297 8.595 8.760 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.191 8.389 7.724 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.168 9.767 8.328 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.821 8.137 6.352 1.00 0.00 C ATOM 0 H ILE A 53 0.520 7.190 9.737 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.312 9.910 10.150 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.895 7.686 8.828 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.454 9.267 7.685 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.437 7.545 8.009 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.597 9.560 7.348 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.970 9.910 9.052 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.561 10.671 8.275 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.034 7.990 5.612 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.448 7.246 6.397 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.430 8.995 6.068 1.00 0.00 H new ATOM 678 N GLN A 54 -2.338 7.538 11.266 1.00 0.00 N ATOM 679 CA GLN A 54 -3.394 7.266 12.279 1.00 0.00 C ATOM 680 C GLN A 54 -3.008 7.916 13.602 1.00 0.00 C ATOM 681 O GLN A 54 -3.856 8.289 14.387 1.00 0.00 O ATOM 682 CB GLN A 54 -3.547 5.757 12.472 1.00 0.00 C ATOM 683 CG GLN A 54 -4.993 5.349 12.184 1.00 0.00 C ATOM 684 CD GLN A 54 -5.038 4.479 10.928 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.762 3.504 10.874 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.290 4.792 9.906 1.00 0.00 N ATOM 0 H GLN A 54 -2.117 6.753 10.653 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.341 7.681 11.934 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.868 5.224 11.806 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.276 5.481 13.491 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.403 4.802 13.033 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.612 6.236 12.047 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.682 5.610 9.950 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.313 4.219 9.063 1.00 0.00 H new ATOM 695 N THR A 55 -1.739 8.068 13.861 1.00 0.00 N ATOM 696 CA THR A 55 -1.338 8.711 15.134 1.00 0.00 C ATOM 697 C THR A 55 -1.520 10.219 15.002 1.00 0.00 C ATOM 698 O THR A 55 -2.120 10.857 15.844 1.00 0.00 O ATOM 699 CB THR A 55 0.125 8.385 15.441 1.00 0.00 C ATOM 700 OG1 THR A 55 0.404 7.051 15.038 1.00 0.00 O ATOM 701 CG2 THR A 55 0.381 8.532 16.941 1.00 0.00 C ATOM 0 H THR A 55 -0.974 7.778 13.252 1.00 0.00 H new ATOM 0 HA THR A 55 -1.957 8.337 15.949 1.00 0.00 H new ATOM 0 HB THR A 55 0.773 9.073 14.898 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.525 7.021 14.066 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.424 8.299 17.157 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.167 9.556 17.248 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.265 7.846 17.489 1.00 0.00 H new ATOM 709 N HIS A 56 -1.015 10.795 13.950 1.00 0.00 N ATOM 710 CA HIS A 56 -1.174 12.252 13.769 1.00 0.00 C ATOM 711 C HIS A 56 -2.398 12.519 12.897 1.00 0.00 C ATOM 712 O HIS A 56 -2.562 13.577 12.324 1.00 0.00 O ATOM 713 CB HIS A 56 0.122 12.828 13.188 1.00 0.00 C ATOM 714 CG HIS A 56 0.121 12.956 11.685 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.489 14.010 11.020 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.824 12.276 10.732 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.109 13.940 9.726 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.696 12.898 9.498 1.00 0.00 N ATOM 0 H HIS A 56 -0.500 10.316 13.211 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.348 12.753 14.721 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.298 13.811 13.625 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.955 12.192 13.487 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.109 14.708 11.432 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.399 11.380 10.913 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.419 14.642 8.966 1.00 0.00 H new ATOM 726 N LEU A 57 -3.284 11.560 12.840 1.00 0.00 N ATOM 727 CA LEU A 57 -4.538 11.728 12.060 1.00 0.00 C ATOM 728 C LEU A 57 -5.726 11.248 12.903 1.00 0.00 C ATOM 729 O LEU A 57 -6.864 11.562 12.613 1.00 0.00 O ATOM 730 CB LEU A 57 -4.471 10.921 10.763 1.00 0.00 C ATOM 731 CG LEU A 57 -4.262 11.878 9.591 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.785 12.268 9.514 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.684 11.194 8.288 1.00 0.00 C ATOM 0 H LEU A 57 -3.188 10.658 13.307 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.663 12.782 11.810 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.655 10.200 10.810 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.391 10.353 10.625 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.867 12.773 9.738 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.632 12.951 8.678 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.489 12.758 10.442 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.180 11.374 9.367 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.534 11.878 7.453 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.082 10.298 8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.737 10.918 8.346 1.00 0.00 H new