USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 333 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 36 CYS SG : rot -39:sc= -0.0635 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.385 K(o=0.19,f=-0.52) USER MOD Set 1.3: A 55 CYS SG : rot 90:sc= 0.293 USER MOD Set 1.4: A 58 CYS SG : rot 52:sc= 0.35 USER MOD Set 2.1: A 17 CYS SG : rot 170:sc= -0.913 USER MOD Set 2.2: A 20 CYS SG : rot -51:sc= -3.5! USER MOD Set 2.3: A 41 HIS : no HD1:sc= -2.08! K(o=-8.3!,f=-9) USER MOD Set 2.4: A 44 CYS SG : rot 21:sc= -1.76! USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 25 HIS : no HE2:sc= 0.225 K(o=0.22,f=-2.3!) USER MOD Single : A 26 THR OG1 : rot -37:sc= 0.0647 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 32 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.017) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 150:sc= -0.247 (180deg=-1.95) USER MOD Single : A 50 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0549) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.885 -1.567 6.032 1.00 0.00 N ATOM 94 CA ASN A 16 -8.052 -0.197 5.557 1.00 0.00 C ATOM 95 C ASN A 16 -6.716 0.346 5.061 1.00 0.00 C ATOM 96 O ASN A 16 -5.660 0.052 5.625 1.00 0.00 O ATOM 97 CB ASN A 16 -8.629 0.721 6.648 1.00 0.00 C ATOM 98 CG ASN A 16 -7.761 0.797 7.893 1.00 0.00 C ATOM 99 OD1 ASN A 16 -6.803 1.568 7.953 1.00 0.00 O ATOM 100 ND2 ASN A 16 -8.099 0.011 8.903 1.00 0.00 N ATOM 0 HA ASN A 16 -8.766 -0.214 4.734 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.755 1.724 6.240 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.620 0.364 6.926 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.559 0.031 9.768 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.900 -0.615 8.816 1.00 0.00 H new ATOM 107 N CYS A 17 -6.778 1.126 3.993 1.00 0.00 N ATOM 108 CA CYS A 17 -5.601 1.702 3.359 1.00 0.00 C ATOM 109 C CYS A 17 -5.211 3.015 4.032 1.00 0.00 C ATOM 110 O CYS A 17 -5.913 4.015 3.879 1.00 0.00 O ATOM 111 CB CYS A 17 -5.903 1.969 1.887 1.00 0.00 C ATOM 112 SG CYS A 17 -4.585 2.866 1.017 1.00 0.00 S ATOM 0 H CYS A 17 -7.655 1.380 3.537 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.775 0.998 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.076 1.018 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.828 2.541 1.814 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.826 2.859 -0.261 1.00 0.00 H new ATOM 117 N PRO A 18 -4.069 3.053 4.748 1.00 0.00 N ATOM 118 CA PRO A 18 -3.601 4.276 5.420 1.00 0.00 C ATOM 119 C PRO A 18 -3.254 5.368 4.411 1.00 0.00 C ATOM 120 O PRO A 18 -3.198 6.549 4.743 1.00 0.00 O ATOM 121 CB PRO A 18 -2.335 3.830 6.178 1.00 0.00 C ATOM 122 CG PRO A 18 -2.366 2.337 6.178 1.00 0.00 C ATOM 123 CD PRO A 18 -3.147 1.923 4.962 1.00 0.00 C ATOM 0 HA PRO A 18 -4.364 4.699 6.073 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.435 4.202 5.689 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.330 4.221 7.195 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.356 1.929 6.147 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.835 1.959 7.087 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.497 1.766 4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.686 0.990 5.129 1.00 0.00 H new ATOM 131 N ILE A 19 -3.043 4.949 3.167 1.00 0.00 N ATOM 132 CA ILE A 19 -2.564 5.835 2.110 1.00 0.00 C ATOM 133 C ILE A 19 -3.681 6.749 1.581 1.00 0.00 C ATOM 134 O ILE A 19 -3.410 7.700 0.850 1.00 0.00 O ATOM 135 CB ILE A 19 -1.963 5.012 0.935 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.108 3.843 1.464 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.128 5.904 0.013 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.032 4.264 2.371 1.00 0.00 C ATOM 0 H ILE A 19 -3.199 3.988 2.863 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.788 6.464 2.546 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.792 4.601 0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.753 3.153 2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.698 3.295 0.616 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.719 5.305 -0.800 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.758 6.693 -0.399 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.312 6.351 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.582 3.381 2.698 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.703 4.929 1.827 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.368 4.785 3.241 1.00 0.00 H new ATOM 150 N CYS A 20 -4.940 6.455 1.941 1.00 0.00 N ATOM 151 CA CYS A 20 -6.071 7.286 1.489 1.00 0.00 C ATOM 152 C CYS A 20 -7.392 6.900 2.175 1.00 0.00 C ATOM 153 O CYS A 20 -8.466 7.231 1.678 1.00 0.00 O ATOM 154 CB CYS A 20 -6.236 7.186 -0.034 1.00 0.00 C ATOM 155 SG CYS A 20 -6.835 5.565 -0.605 1.00 0.00 S ATOM 0 H CYS A 20 -5.200 5.665 2.532 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.838 8.313 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.931 7.957 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.277 7.396 -0.508 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.104 4.624 -0.084 1.00 0.00 H new ATOM 160 N LEU A 21 -7.310 6.204 3.316 1.00 0.00 N ATOM 161 CA LEU A 21 -8.501 5.832 4.104 1.00 0.00 C ATOM 162 C LEU A 21 -9.486 4.954 3.310 1.00 0.00 C ATOM 163 O LEU A 21 -10.638 4.782 3.718 1.00 0.00 O ATOM 164 CB LEU A 21 -9.221 7.096 4.608 1.00 0.00 C ATOM 165 CG LEU A 21 -8.359 8.062 5.439 1.00 0.00 C ATOM 166 CD1 LEU A 21 -9.164 9.293 5.846 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.788 7.358 6.667 1.00 0.00 C ATOM 0 H LEU A 21 -6.429 5.884 3.719 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.149 5.242 4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.614 7.637 3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.076 6.790 5.210 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.526 8.392 4.819 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.534 9.962 6.433 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.511 9.812 4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.022 8.985 6.444 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.182 8.060 7.240 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.605 6.992 7.289 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.169 6.519 6.350 1.00 0.00 H new ATOM 179 N GLU A 22 -9.026 4.374 2.202 1.00 0.00 N ATOM 180 CA GLU A 22 -9.893 3.570 1.335 1.00 0.00 C ATOM 181 C GLU A 22 -9.754 2.083 1.646 1.00 0.00 C ATOM 182 O GLU A 22 -8.892 1.686 2.425 1.00 0.00 O ATOM 183 CB GLU A 22 -9.578 3.837 -0.146 1.00 0.00 C ATOM 184 CG GLU A 22 -9.990 5.228 -0.619 1.00 0.00 C ATOM 185 CD GLU A 22 -11.483 5.480 -0.463 1.00 0.00 C ATOM 186 OE1 GLU A 22 -12.260 5.038 -1.338 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.889 6.111 0.537 1.00 0.00 O ATOM 0 H GLU A 22 -8.060 4.444 1.882 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.924 3.864 1.530 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.508 3.709 -0.310 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.085 3.090 -0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.437 5.979 -0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.712 5.349 -1.666 1.00 0.00 H new ATOM 194 N ASP A 23 -10.595 1.272 1.016 1.00 0.00 N ATOM 195 CA ASP A 23 -10.645 -0.167 1.279 1.00 0.00 C ATOM 196 C ASP A 23 -9.400 -0.889 0.764 1.00 0.00 C ATOM 197 O ASP A 23 -8.739 -0.424 -0.172 1.00 0.00 O ATOM 198 CB ASP A 23 -11.895 -0.776 0.629 1.00 0.00 C ATOM 199 CG ASP A 23 -11.930 -2.295 0.743 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.331 -2.802 1.813 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.543 -2.981 -0.230 1.00 0.00 O ATOM 0 H ASP A 23 -11.260 1.588 0.311 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.684 -0.298 2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.785 -0.359 1.100 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.928 -0.493 -0.423 1.00 0.00 H new ATOM 206 N ILE A 24 -9.085 -2.020 1.399 1.00 0.00 N ATOM 207 CA ILE A 24 -8.041 -2.928 0.953 1.00 0.00 C ATOM 208 C ILE A 24 -8.396 -4.359 1.373 1.00 0.00 C ATOM 209 O ILE A 24 -8.767 -4.606 2.523 1.00 0.00 O ATOM 210 CB ILE A 24 -6.647 -2.531 1.522 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.968 -1.495 0.609 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.754 -3.753 1.716 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.570 -1.109 1.046 1.00 0.00 C ATOM 0 H ILE A 24 -9.558 -2.330 2.248 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.978 -2.866 -0.133 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.802 -2.080 2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.923 -1.893 -0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.586 -0.598 0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.789 -3.439 2.114 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.228 -4.443 2.414 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.606 -4.251 0.758 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.161 -0.376 0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.607 -0.679 2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.934 -1.994 1.055 1.00 0.00 H new ATOM 225 N HIS A 25 -8.298 -5.287 0.429 1.00 0.00 N ATOM 226 CA HIS A 25 -8.543 -6.704 0.696 1.00 0.00 C ATOM 227 C HIS A 25 -7.250 -7.497 0.513 1.00 0.00 C ATOM 228 O HIS A 25 -6.264 -6.972 -0.005 1.00 0.00 O ATOM 229 CB HIS A 25 -9.655 -7.244 -0.221 1.00 0.00 C ATOM 230 CG HIS A 25 -11.043 -6.883 0.236 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.654 -5.681 -0.053 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.943 -7.586 0.966 1.00 0.00 C ATOM 233 CE1 HIS A 25 -12.863 -5.663 0.476 1.00 0.00 C ATOM 234 NE2 HIS A 25 -13.062 -6.806 1.098 1.00 0.00 N ATOM 0 H HIS A 25 -8.048 -5.083 -0.539 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.878 -6.818 1.727 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.502 -6.859 -1.229 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.572 -8.329 -0.279 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -11.236 -4.923 -0.592 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -11.804 -8.578 1.369 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.569 -4.849 0.410 1.00 0.00 H new ATOM 243 N THR A 26 -7.260 -8.757 0.941 1.00 0.00 N ATOM 244 CA THR A 26 -6.063 -9.595 0.920 1.00 0.00 C ATOM 245 C THR A 26 -5.661 -9.971 -0.510 1.00 0.00 C ATOM 246 O THR A 26 -4.534 -10.410 -0.752 1.00 0.00 O ATOM 247 CB THR A 26 -6.263 -10.877 1.767 1.00 0.00 C ATOM 248 OG1 THR A 26 -5.031 -11.610 1.873 1.00 0.00 O ATOM 249 CG2 THR A 26 -7.338 -11.778 1.170 1.00 0.00 C ATOM 0 H THR A 26 -8.089 -9.223 1.309 1.00 0.00 H new ATOM 0 HA THR A 26 -5.256 -9.008 1.358 1.00 0.00 H new ATOM 0 HB THR A 26 -6.586 -10.563 2.760 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.540 -11.549 1.027 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.452 -12.668 1.789 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.285 -11.239 1.132 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.047 -12.073 0.162 1.00 0.00 H new ATOM 257 N SER A 27 -6.591 -9.813 -1.444 1.00 0.00 N ATOM 258 CA SER A 27 -6.326 -10.080 -2.851 1.00 0.00 C ATOM 259 C SER A 27 -5.365 -9.034 -3.428 1.00 0.00 C ATOM 260 O SER A 27 -5.549 -7.833 -3.222 1.00 0.00 O ATOM 261 CB SER A 27 -7.647 -10.089 -3.624 1.00 0.00 C ATOM 262 OG SER A 27 -8.427 -8.944 -3.308 1.00 0.00 O ATOM 0 H SER A 27 -7.542 -9.499 -1.249 1.00 0.00 H new ATOM 0 HA SER A 27 -5.851 -11.056 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.446 -10.113 -4.695 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.207 -10.993 -3.385 1.00 0.00 H new ATOM 0 HG SER A 27 -9.266 -8.970 -3.814 1.00 0.00 H new ATOM 268 N ARG A 28 -4.348 -9.496 -4.156 1.00 0.00 N ATOM 269 CA ARG A 28 -3.323 -8.605 -4.707 1.00 0.00 C ATOM 270 C ARG A 28 -3.612 -8.259 -6.167 1.00 0.00 C ATOM 271 O ARG A 28 -2.764 -7.685 -6.859 1.00 0.00 O ATOM 272 CB ARG A 28 -1.911 -9.214 -4.582 1.00 0.00 C ATOM 273 CG ARG A 28 -1.686 -10.505 -5.377 1.00 0.00 C ATOM 274 CD ARG A 28 -2.266 -11.725 -4.670 1.00 0.00 C ATOM 275 NE ARG A 28 -1.707 -11.882 -3.328 1.00 0.00 N ATOM 276 CZ ARG A 28 -2.160 -12.736 -2.411 1.00 0.00 C ATOM 277 NH1 ARG A 28 -3.171 -13.555 -2.685 1.00 0.00 N ATOM 278 NH2 ARG A 28 -1.586 -12.775 -1.219 1.00 0.00 N ATOM 0 H ARG A 28 -4.211 -10.482 -4.379 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.355 -7.688 -4.118 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.182 -8.473 -4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.711 -9.414 -3.529 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.142 -10.407 -6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.617 -10.652 -5.534 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.350 -11.628 -4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.061 -12.620 -5.258 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.912 -11.295 -3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.609 -13.534 -3.606 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.508 -14.204 -1.974 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.804 -12.155 -1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.926 -13.425 -0.510 1.00 0.00 H new ATOM 292 N VAL A 29 -4.812 -8.602 -6.631 1.00 0.00 N ATOM 293 CA VAL A 29 -5.221 -8.306 -8.004 1.00 0.00 C ATOM 294 C VAL A 29 -5.158 -6.801 -8.263 1.00 0.00 C ATOM 295 O VAL A 29 -4.569 -6.351 -9.249 1.00 0.00 O ATOM 296 CB VAL A 29 -6.653 -8.823 -8.297 1.00 0.00 C ATOM 297 CG1 VAL A 29 -7.066 -8.503 -9.734 1.00 0.00 C ATOM 298 CG2 VAL A 29 -6.748 -10.325 -8.028 1.00 0.00 C ATOM 0 H VAL A 29 -5.519 -9.085 -6.077 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.529 -8.821 -8.670 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.343 -8.310 -7.627 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.074 -8.876 -9.914 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.046 -7.424 -9.887 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.373 -8.981 -10.427 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.760 -10.669 -8.239 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.043 -10.855 -8.669 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.508 -10.523 -6.983 1.00 0.00 H new ATOM 308 N VAL A 30 -5.762 -6.031 -7.366 1.00 0.00 N ATOM 309 CA VAL A 30 -5.731 -4.574 -7.447 1.00 0.00 C ATOM 310 C VAL A 30 -4.693 -4.016 -6.472 1.00 0.00 C ATOM 311 O VAL A 30 -4.050 -2.995 -6.740 1.00 0.00 O ATOM 312 CB VAL A 30 -7.122 -3.963 -7.131 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.103 -2.441 -7.276 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.198 -4.584 -8.024 1.00 0.00 C ATOM 0 H VAL A 30 -6.283 -6.394 -6.568 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.459 -4.301 -8.467 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.364 -4.193 -6.093 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.091 -2.041 -7.048 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.373 -2.019 -6.585 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.831 -2.176 -8.298 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.166 -4.143 -7.787 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.958 -4.393 -9.070 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.238 -5.660 -7.852 1.00 0.00 H new ATOM 324 N ALA A 31 -4.527 -4.707 -5.346 1.00 0.00 N ATOM 325 CA ALA A 31 -3.601 -4.284 -4.300 1.00 0.00 C ATOM 326 C ALA A 31 -2.189 -4.811 -4.562 1.00 0.00 C ATOM 327 O ALA A 31 -1.916 -5.991 -4.367 1.00 0.00 O ATOM 328 CB ALA A 31 -4.103 -4.744 -2.934 1.00 0.00 C ATOM 0 H ALA A 31 -5.027 -5.570 -5.135 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.554 -3.195 -4.308 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.404 -4.422 -2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.083 -4.307 -2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.181 -5.831 -2.922 1.00 0.00 H new ATOM 334 N HIS A 32 -1.303 -3.928 -5.015 1.00 0.00 N ATOM 335 CA HIS A 32 0.097 -4.282 -5.231 1.00 0.00 C ATOM 336 C HIS A 32 0.753 -4.618 -3.894 1.00 0.00 C ATOM 337 O HIS A 32 0.612 -3.870 -2.922 1.00 0.00 O ATOM 338 CB HIS A 32 0.841 -3.120 -5.912 1.00 0.00 C ATOM 339 CG HIS A 32 2.289 -3.401 -6.211 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.758 -3.654 -7.482 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.375 -3.448 -5.401 1.00 0.00 C ATOM 342 CE1 HIS A 32 4.063 -3.844 -7.441 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.464 -3.724 -6.190 1.00 0.00 N ATOM 0 H HIS A 32 -1.531 -2.960 -5.240 1.00 0.00 H new ATOM 0 HA HIS A 32 0.148 -5.154 -5.883 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.331 -2.874 -6.843 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.779 -2.240 -5.272 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.382 -3.296 -4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.696 -4.061 -8.289 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.425 -3.820 -5.863 1.00 0.00 H new ATOM 352 N VAL A 33 1.458 -5.741 -3.842 1.00 0.00 N ATOM 353 CA VAL A 33 2.124 -6.168 -2.616 1.00 0.00 C ATOM 354 C VAL A 33 3.543 -5.598 -2.543 1.00 0.00 C ATOM 355 O VAL A 33 4.391 -5.897 -3.384 1.00 0.00 O ATOM 356 CB VAL A 33 2.156 -7.719 -2.488 1.00 0.00 C ATOM 357 CG1 VAL A 33 2.855 -8.368 -3.682 1.00 0.00 C ATOM 358 CG2 VAL A 33 2.814 -8.142 -1.176 1.00 0.00 C ATOM 0 H VAL A 33 1.584 -6.373 -4.633 1.00 0.00 H new ATOM 0 HA VAL A 33 1.545 -5.777 -1.779 1.00 0.00 H new ATOM 0 HB VAL A 33 1.124 -8.070 -2.483 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.858 -9.451 -3.557 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.325 -8.110 -4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.882 -8.007 -3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.825 -9.230 -1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.837 -7.766 -1.144 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.251 -7.732 -0.338 1.00 0.00 H new ATOM 368 N LEU A 34 3.777 -4.740 -1.553 1.00 0.00 N ATOM 369 CA LEU A 34 5.109 -4.197 -1.297 1.00 0.00 C ATOM 370 C LEU A 34 6.062 -5.318 -0.881 1.00 0.00 C ATOM 371 O LEU A 34 5.631 -6.314 -0.296 1.00 0.00 O ATOM 372 CB LEU A 34 5.065 -3.138 -0.182 1.00 0.00 C ATOM 373 CG LEU A 34 4.344 -1.824 -0.520 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.317 -0.913 0.702 1.00 0.00 C ATOM 375 CD2 LEU A 34 5.018 -1.117 -1.695 1.00 0.00 C ATOM 0 H LEU A 34 3.058 -4.404 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 34 5.464 -3.731 -2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.582 -3.579 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.089 -2.902 0.106 1.00 0.00 H new ATOM 0 HG LEU A 34 3.320 -2.059 -0.810 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.804 0.016 0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.790 -1.411 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.338 -0.691 1.013 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.488 -0.190 -1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.053 -0.892 -1.439 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.994 -1.764 -2.572 1.00 0.00 H new ATOM 387 N PRO A 35 7.375 -5.151 -1.128 1.00 0.00 N ATOM 388 CA PRO A 35 8.376 -6.165 -0.769 1.00 0.00 C ATOM 389 C PRO A 35 8.507 -6.306 0.749 1.00 0.00 C ATOM 390 O PRO A 35 9.139 -7.234 1.251 1.00 0.00 O ATOM 391 CB PRO A 35 9.675 -5.626 -1.393 1.00 0.00 C ATOM 392 CG PRO A 35 9.463 -4.153 -1.504 1.00 0.00 C ATOM 393 CD PRO A 35 7.990 -3.961 -1.755 1.00 0.00 C ATOM 0 HA PRO A 35 8.115 -7.160 -1.128 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.538 -5.855 -0.769 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.860 -6.074 -2.369 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.772 -3.645 -0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.055 -3.734 -2.318 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.624 -3.037 -1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.768 -3.909 -2.821 1.00 0.00 H new ATOM 401 N CYS A 36 7.890 -5.373 1.469 1.00 0.00 N ATOM 402 CA CYS A 36 7.906 -5.370 2.930 1.00 0.00 C ATOM 403 C CYS A 36 6.628 -6.018 3.480 1.00 0.00 C ATOM 404 O CYS A 36 6.347 -5.943 4.676 1.00 0.00 O ATOM 405 CB CYS A 36 8.055 -3.929 3.437 1.00 0.00 C ATOM 406 SG CYS A 36 8.313 -3.756 5.235 1.00 0.00 S ATOM 0 H CYS A 36 7.366 -4.600 1.058 1.00 0.00 H new ATOM 0 HA CYS A 36 8.755 -5.955 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.895 -3.465 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.161 -3.370 3.160 1.00 0.00 H new ATOM 0 HG CYS A 36 7.580 -4.626 5.864 1.00 0.00 H new ATOM 411 N GLY A 37 5.846 -6.636 2.587 1.00 0.00 N ATOM 412 CA GLY A 37 4.702 -7.444 3.003 1.00 0.00 C ATOM 413 C GLY A 37 3.412 -6.656 3.190 1.00 0.00 C ATOM 414 O GLY A 37 2.479 -7.141 3.832 1.00 0.00 O ATOM 0 H GLY A 37 5.986 -6.590 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.533 -8.223 2.260 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.947 -7.944 3.940 1.00 0.00 H new ATOM 418 N HIS A 38 3.345 -5.447 2.638 1.00 0.00 N ATOM 419 CA HIS A 38 2.132 -4.621 2.746 1.00 0.00 C ATOM 420 C HIS A 38 1.349 -4.629 1.438 1.00 0.00 C ATOM 421 O HIS A 38 1.915 -4.879 0.377 1.00 0.00 O ATOM 422 CB HIS A 38 2.484 -3.181 3.113 1.00 0.00 C ATOM 423 CG HIS A 38 3.394 -3.068 4.287 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.258 -3.796 5.443 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.483 -2.290 4.458 1.00 0.00 C ATOM 426 CE1 HIS A 38 4.250 -3.444 6.263 1.00 0.00 C ATOM 427 NE2 HIS A 38 5.025 -2.529 5.709 1.00 0.00 N ATOM 0 H HIS A 38 4.106 -5.015 2.114 1.00 0.00 H new ATOM 0 HA HIS A 38 1.514 -5.051 3.535 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.952 -2.700 2.254 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.565 -2.634 3.323 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.530 -4.482 5.640 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.871 -1.590 3.732 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.400 -3.854 7.251 1.00 0.00 H new ATOM 435 N LEU A 39 0.050 -4.361 1.524 1.00 0.00 N ATOM 436 CA LEU A 39 -0.804 -4.257 0.349 1.00 0.00 C ATOM 437 C LEU A 39 -1.301 -2.822 0.159 1.00 0.00 C ATOM 438 O LEU A 39 -1.692 -2.154 1.119 1.00 0.00 O ATOM 439 CB LEU A 39 -1.996 -5.211 0.486 1.00 0.00 C ATOM 440 CG LEU A 39 -1.667 -6.701 0.306 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.886 -7.564 0.624 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.173 -6.975 -1.114 1.00 0.00 C ATOM 0 H LEU A 39 -0.438 -4.211 2.407 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.218 -4.534 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.442 -5.070 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.751 -4.931 -0.249 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.871 -6.961 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.632 -8.616 0.490 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.194 -7.393 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.704 -7.300 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.945 -8.035 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.947 -6.696 -1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.274 -6.389 -1.306 1.00 0.00 H new ATOM 454 N LEU A 40 -1.254 -2.357 -1.085 1.00 0.00 N ATOM 455 CA LEU A 40 -1.809 -1.063 -1.479 1.00 0.00 C ATOM 456 C LEU A 40 -2.152 -1.098 -2.970 1.00 0.00 C ATOM 457 O LEU A 40 -1.383 -1.626 -3.769 1.00 0.00 O ATOM 458 CB LEU A 40 -0.837 0.102 -1.169 1.00 0.00 C ATOM 459 CG LEU A 40 0.665 -0.243 -1.093 1.00 0.00 C ATOM 460 CD1 LEU A 40 1.184 -0.799 -2.415 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.469 0.988 -0.676 1.00 0.00 C ATOM 0 H LEU A 40 -0.827 -2.870 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.713 -0.883 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.971 0.868 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.132 0.546 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 40 0.790 -1.021 -0.340 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.245 -1.030 -2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.636 -1.707 -2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.042 -0.058 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.527 0.732 -0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.322 1.783 -1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.132 1.329 0.303 1.00 0.00 H new ATOM 473 N HIS A 41 -3.311 -0.558 -3.337 1.00 0.00 N ATOM 474 CA HIS A 41 -3.756 -0.579 -4.738 1.00 0.00 C ATOM 475 C HIS A 41 -2.750 0.101 -5.667 1.00 0.00 C ATOM 476 O HIS A 41 -1.894 0.870 -5.220 1.00 0.00 O ATOM 477 CB HIS A 41 -5.149 0.059 -4.914 1.00 0.00 C ATOM 478 CG HIS A 41 -5.622 0.843 -3.742 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.321 0.317 -2.686 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.437 2.139 -3.456 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.525 1.301 -1.804 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.996 2.439 -2.222 1.00 0.00 N ATOM 0 H HIS A 41 -3.959 -0.103 -2.694 1.00 0.00 H new ATOM 0 HA HIS A 41 -3.825 -1.631 -5.017 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.128 0.712 -5.787 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.872 -0.730 -5.123 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.927 2.847 -4.093 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.054 1.182 -0.870 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.998 3.339 -1.743 1.00 0.00 H new ATOM 490 N ARG A 42 -2.914 -0.182 -6.962 1.00 0.00 N ATOM 491 CA ARG A 42 -2.002 0.254 -8.028 1.00 0.00 C ATOM 492 C ARG A 42 -1.447 1.665 -7.808 1.00 0.00 C ATOM 493 O ARG A 42 -0.261 1.834 -7.525 1.00 0.00 O ATOM 494 CB ARG A 42 -2.737 0.199 -9.376 1.00 0.00 C ATOM 495 CG ARG A 42 -3.324 -1.173 -9.714 1.00 0.00 C ATOM 496 CD ARG A 42 -2.241 -2.219 -9.956 1.00 0.00 C ATOM 497 NE ARG A 42 -1.419 -1.900 -11.127 1.00 0.00 N ATOM 498 CZ ARG A 42 -0.720 -2.802 -11.823 1.00 0.00 C ATOM 499 NH1 ARG A 42 -0.729 -4.080 -11.458 1.00 0.00 N ATOM 500 NH2 ARG A 42 -0.012 -2.420 -12.879 1.00 0.00 N ATOM 0 H ARG A 42 -3.700 -0.732 -7.308 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.150 -0.426 -8.019 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.542 0.934 -9.369 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.046 0.491 -10.166 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.968 -1.502 -8.899 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.951 -1.089 -10.602 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.604 -2.291 -9.075 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.705 -3.196 -10.094 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.378 -0.927 -11.430 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.270 -4.374 -10.645 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.195 -4.766 -11.991 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.002 -1.439 -13.158 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.522 -3.107 -13.411 1.00 0.00 H new ATOM 514 N THR A 43 -2.312 2.667 -7.921 1.00 0.00 N ATOM 515 CA THR A 43 -1.889 4.064 -7.847 1.00 0.00 C ATOM 516 C THR A 43 -1.299 4.394 -6.474 1.00 0.00 C ATOM 517 O THR A 43 -0.336 5.156 -6.363 1.00 0.00 O ATOM 518 CB THR A 43 -3.073 5.012 -8.147 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.647 4.679 -9.422 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.633 6.475 -8.146 1.00 0.00 C ATOM 0 H THR A 43 -3.314 2.539 -8.065 1.00 0.00 H new ATOM 0 HA THR A 43 -1.115 4.211 -8.601 1.00 0.00 H new ATOM 0 HB THR A 43 -3.817 4.884 -7.360 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.398 5.280 -9.609 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.490 7.113 -8.360 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.225 6.732 -7.168 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.869 6.626 -8.909 1.00 0.00 H new ATOM 528 N CYS A 44 -1.859 3.790 -5.433 1.00 0.00 N ATOM 529 CA CYS A 44 -1.423 4.068 -4.066 1.00 0.00 C ATOM 530 C CYS A 44 -0.012 3.537 -3.818 1.00 0.00 C ATOM 531 O CYS A 44 0.692 4.022 -2.928 1.00 0.00 O ATOM 532 CB CYS A 44 -2.410 3.484 -3.056 1.00 0.00 C ATOM 533 SG CYS A 44 -3.314 4.729 -2.079 1.00 0.00 S ATOM 0 H CYS A 44 -2.613 3.107 -5.506 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.399 5.150 -3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.131 2.864 -3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.868 2.829 -2.374 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.290 5.870 -2.702 1.00 0.00 H new ATOM 538 N TYR A 45 0.390 2.537 -4.601 1.00 0.00 N ATOM 539 CA TYR A 45 1.761 2.038 -4.567 1.00 0.00 C ATOM 540 C TYR A 45 2.717 3.160 -4.949 1.00 0.00 C ATOM 541 O TYR A 45 3.749 3.364 -4.307 1.00 0.00 O ATOM 542 CB TYR A 45 1.911 0.842 -5.521 1.00 0.00 C ATOM 543 CG TYR A 45 3.348 0.493 -5.883 1.00 0.00 C ATOM 544 CD1 TYR A 45 4.204 -0.079 -4.950 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.844 0.733 -7.163 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.508 -0.401 -5.279 1.00 0.00 C ATOM 547 CE2 TYR A 45 5.146 0.413 -7.498 1.00 0.00 C ATOM 548 CZ TYR A 45 5.973 -0.153 -6.554 1.00 0.00 C ATOM 549 OH TYR A 45 7.270 -0.475 -6.885 1.00 0.00 O ATOM 0 H TYR A 45 -0.216 2.057 -5.267 1.00 0.00 H new ATOM 0 HA TYR A 45 2.002 1.699 -3.559 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.444 -0.030 -5.064 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.361 1.055 -6.438 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.845 -0.276 -3.951 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.199 1.177 -7.907 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.160 -0.845 -4.541 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.513 0.606 -8.495 1.00 0.00 H new ATOM 0 HH TYR A 45 7.437 -0.237 -7.821 1.00 0.00 H new ATOM 559 N GLU A 46 2.341 3.898 -5.987 1.00 0.00 N ATOM 560 CA GLU A 46 3.113 5.043 -6.446 1.00 0.00 C ATOM 561 C GLU A 46 3.133 6.126 -5.372 1.00 0.00 C ATOM 562 O GLU A 46 4.192 6.637 -5.016 1.00 0.00 O ATOM 563 CB GLU A 46 2.504 5.595 -7.741 1.00 0.00 C ATOM 564 CG GLU A 46 2.484 4.589 -8.887 1.00 0.00 C ATOM 565 CD GLU A 46 1.671 5.070 -10.078 1.00 0.00 C ATOM 566 OE1 GLU A 46 2.056 6.085 -10.703 1.00 0.00 O ATOM 567 OE2 GLU A 46 0.649 4.434 -10.404 1.00 0.00 O ATOM 0 H GLU A 46 1.497 3.720 -6.531 1.00 0.00 H new ATOM 0 HA GLU A 46 4.137 4.726 -6.642 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.484 5.925 -7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.068 6.475 -8.051 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.507 4.390 -9.207 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.072 3.645 -8.529 1.00 0.00 H new ATOM 574 N GLU A 47 1.953 6.443 -4.838 1.00 0.00 N ATOM 575 CA GLU A 47 1.809 7.519 -3.858 1.00 0.00 C ATOM 576 C GLU A 47 2.757 7.330 -2.676 1.00 0.00 C ATOM 577 O GLU A 47 3.591 8.191 -2.399 1.00 0.00 O ATOM 578 CB GLU A 47 0.366 7.581 -3.341 1.00 0.00 C ATOM 579 CG GLU A 47 -0.671 7.910 -4.407 1.00 0.00 C ATOM 580 CD GLU A 47 -2.085 7.907 -3.849 1.00 0.00 C ATOM 581 OE1 GLU A 47 -2.455 8.876 -3.151 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.823 6.930 -4.083 1.00 0.00 O ATOM 0 H GLU A 47 1.081 5.968 -5.069 1.00 0.00 H new ATOM 0 HA GLU A 47 2.061 8.453 -4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.113 6.622 -2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.308 8.330 -2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.453 8.888 -4.835 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.600 7.185 -5.217 1.00 0.00 H new ATOM 589 N MET A 48 2.652 6.184 -2.009 1.00 0.00 N ATOM 590 CA MET A 48 3.430 5.931 -0.798 1.00 0.00 C ATOM 591 C MET A 48 4.922 5.905 -1.115 1.00 0.00 C ATOM 592 O MET A 48 5.729 6.544 -0.434 1.00 0.00 O ATOM 593 CB MET A 48 3.029 4.594 -0.159 1.00 0.00 C ATOM 594 CG MET A 48 3.648 4.370 1.220 1.00 0.00 C ATOM 595 SD MET A 48 3.978 2.632 1.568 1.00 0.00 S ATOM 596 CE MET A 48 5.305 2.321 0.401 1.00 0.00 C ATOM 0 H MET A 48 2.038 5.417 -2.285 1.00 0.00 H new ATOM 0 HA MET A 48 3.221 6.739 -0.097 1.00 0.00 H new ATOM 0 HB2 MET A 48 1.943 4.552 -0.073 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.328 3.780 -0.820 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.579 4.932 1.290 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.978 4.767 1.982 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.966 1.551 0.798 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.885 1.985 -0.547 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.872 3.238 0.241 1.00 0.00 H new ATOM 606 N LEU A 49 5.272 5.167 -2.162 1.00 0.00 N ATOM 607 CA LEU A 49 6.666 4.958 -2.538 1.00 0.00 C ATOM 608 C LEU A 49 7.351 6.283 -2.895 1.00 0.00 C ATOM 609 O LEU A 49 8.516 6.496 -2.552 1.00 0.00 O ATOM 610 CB LEU A 49 6.745 3.965 -3.711 1.00 0.00 C ATOM 611 CG LEU A 49 8.163 3.619 -4.198 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.977 2.962 -3.084 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.106 2.715 -5.429 1.00 0.00 C ATOM 0 H LEU A 49 4.602 4.699 -2.772 1.00 0.00 H new ATOM 0 HA LEU A 49 7.196 4.538 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.247 3.042 -3.415 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.183 4.376 -4.550 1.00 0.00 H new ATOM 0 HG LEU A 49 8.660 4.548 -4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.975 2.727 -3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.054 3.645 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.483 2.044 -2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.119 2.483 -5.757 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.585 1.791 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.573 3.226 -6.231 1.00 0.00 H new ATOM 625 N LYS A 50 6.620 7.176 -3.563 1.00 0.00 N ATOM 626 CA LYS A 50 7.170 8.473 -3.971 1.00 0.00 C ATOM 627 C LYS A 50 7.370 9.389 -2.762 1.00 0.00 C ATOM 628 O LYS A 50 8.328 10.164 -2.714 1.00 0.00 O ATOM 629 CB LYS A 50 6.258 9.147 -5.007 1.00 0.00 C ATOM 630 CG LYS A 50 6.187 8.406 -6.342 1.00 0.00 C ATOM 631 CD LYS A 50 5.196 9.060 -7.303 1.00 0.00 C ATOM 632 CE LYS A 50 5.064 8.279 -8.607 1.00 0.00 C ATOM 633 NZ LYS A 50 6.337 8.246 -9.374 1.00 0.00 N ATOM 0 H LYS A 50 5.648 7.027 -3.833 1.00 0.00 H new ATOM 0 HA LYS A 50 8.143 8.295 -4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.253 9.229 -4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.613 10.162 -5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.176 8.385 -6.799 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.895 7.371 -6.168 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.220 9.132 -6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.520 10.078 -7.521 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.748 7.259 -8.387 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.284 8.729 -9.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.175 7.794 -10.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.680 9.217 -9.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.048 7.704 -8.843 1.00 0.00 H new ATOM 647 N GLU A 51 6.465 9.293 -1.787 1.00 0.00 N ATOM 648 CA GLU A 51 6.565 10.084 -0.557 1.00 0.00 C ATOM 649 C GLU A 51 7.874 9.778 0.171 1.00 0.00 C ATOM 650 O GLU A 51 8.436 10.637 0.857 1.00 0.00 O ATOM 651 CB GLU A 51 5.372 9.800 0.361 1.00 0.00 C ATOM 652 CG GLU A 51 4.024 10.202 -0.230 1.00 0.00 C ATOM 653 CD GLU A 51 3.844 11.708 -0.341 1.00 0.00 C ATOM 654 OE1 GLU A 51 4.385 12.314 -1.291 1.00 0.00 O ATOM 655 OE2 GLU A 51 3.161 12.295 0.526 1.00 0.00 O ATOM 0 H GLU A 51 5.654 8.676 -1.824 1.00 0.00 H new ATOM 0 HA GLU A 51 6.554 11.140 -0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.352 8.735 0.594 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.517 10.330 1.302 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.921 9.756 -1.219 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.226 9.792 0.389 1.00 0.00 H new ATOM 662 N GLY A 52 8.337 8.539 0.033 1.00 0.00 N ATOM 663 CA GLY A 52 9.654 8.164 0.524 1.00 0.00 C ATOM 664 C GLY A 52 9.711 7.924 2.022 1.00 0.00 C ATOM 665 O GLY A 52 10.756 7.528 2.545 1.00 0.00 O ATOM 0 H GLY A 52 7.820 7.782 -0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.978 7.260 0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.364 8.950 0.265 1.00 0.00 H new ATOM 669 N TYR A 53 8.609 8.161 2.728 1.00 0.00 N ATOM 670 CA TYR A 53 8.580 7.937 4.173 1.00 0.00 C ATOM 671 C TYR A 53 8.555 6.442 4.488 1.00 0.00 C ATOM 672 O TYR A 53 8.323 5.614 3.601 1.00 0.00 O ATOM 673 CB TYR A 53 7.384 8.655 4.835 1.00 0.00 C ATOM 674 CG TYR A 53 6.013 8.341 4.241 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.556 7.033 4.111 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.169 9.366 3.823 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.311 6.758 3.583 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.919 9.094 3.299 1.00 0.00 C ATOM 679 CZ TYR A 53 3.497 7.789 3.180 1.00 0.00 C ATOM 680 OH TYR A 53 2.248 7.513 2.664 1.00 0.00 O ATOM 0 H TYR A 53 7.734 8.504 2.331 1.00 0.00 H new ATOM 0 HA TYR A 53 9.492 8.363 4.591 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.369 8.396 5.894 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.549 9.731 4.772 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.188 6.217 4.430 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.496 10.392 3.910 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.977 5.735 3.487 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.276 9.902 2.984 1.00 0.00 H new ATOM 0 HH TYR A 53 1.799 8.351 2.428 1.00 0.00 H new ATOM 690 N ARG A 54 8.801 6.103 5.749 1.00 0.00 N ATOM 691 CA ARG A 54 8.743 4.714 6.192 1.00 0.00 C ATOM 692 C ARG A 54 7.312 4.193 6.082 1.00 0.00 C ATOM 693 O ARG A 54 6.368 4.885 6.465 1.00 0.00 O ATOM 694 CB ARG A 54 9.235 4.586 7.637 1.00 0.00 C ATOM 695 CG ARG A 54 10.636 5.143 7.861 1.00 0.00 C ATOM 696 CD ARG A 54 11.071 4.998 9.313 1.00 0.00 C ATOM 697 NE ARG A 54 10.110 5.601 10.242 1.00 0.00 N ATOM 698 CZ ARG A 54 10.364 5.846 11.529 1.00 0.00 C ATOM 699 NH1 ARG A 54 11.578 5.634 12.024 1.00 0.00 N ATOM 700 NH2 ARG A 54 9.410 6.320 12.316 1.00 0.00 N ATOM 0 H ARG A 54 9.042 6.770 6.482 1.00 0.00 H new ATOM 0 HA ARG A 54 9.394 4.119 5.551 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.538 5.105 8.296 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.222 3.534 7.924 1.00 0.00 H new ATOM 0 HG2 ARG A 54 11.343 4.622 7.215 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.660 6.195 7.577 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.190 3.941 9.551 1.00 0.00 H new ATOM 0 HD3 ARG A 54 12.046 5.466 9.447 1.00 0.00 H new ATOM 0 HE ARG A 54 9.189 5.849 9.882 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.321 5.283 11.420 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.768 5.823 13.008 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.479 6.498 11.939 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.606 6.507 13.299 1.00 0.00 H new ATOM 714 N CYS A 55 7.163 2.982 5.559 1.00 0.00 N ATOM 715 CA CYS A 55 5.849 2.374 5.358 1.00 0.00 C ATOM 716 C CYS A 55 5.022 2.353 6.649 1.00 0.00 C ATOM 717 O CYS A 55 5.314 1.580 7.565 1.00 0.00 O ATOM 718 CB CYS A 55 5.997 0.950 4.814 1.00 0.00 C ATOM 719 SG CYS A 55 7.444 0.040 5.428 1.00 0.00 S ATOM 0 H CYS A 55 7.943 2.395 5.263 1.00 0.00 H new ATOM 0 HA CYS A 55 5.318 2.988 4.631 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.099 0.386 5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.051 0.996 3.726 1.00 0.00 H new ATOM 0 HG CYS A 55 7.122 -0.610 6.507 1.00 0.00 H new ATOM 724 N PRO A 56 3.951 3.176 6.723 1.00 0.00 N ATOM 725 CA PRO A 56 3.102 3.267 7.920 1.00 0.00 C ATOM 726 C PRO A 56 2.336 1.969 8.175 1.00 0.00 C ATOM 727 O PRO A 56 1.856 1.720 9.281 1.00 0.00 O ATOM 728 CB PRO A 56 2.138 4.421 7.594 1.00 0.00 C ATOM 729 CG PRO A 56 2.102 4.472 6.103 1.00 0.00 C ATOM 730 CD PRO A 56 3.481 4.078 5.649 1.00 0.00 C ATOM 0 HA PRO A 56 3.683 3.437 8.827 1.00 0.00 H new ATOM 0 HB2 PRO A 56 1.147 4.238 8.008 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.491 5.363 8.014 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.349 3.791 5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.845 5.471 5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.457 3.574 4.683 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.131 4.946 5.540 1.00 0.00 H new ATOM 738 N LEU A 57 2.247 1.125 7.145 1.00 0.00 N ATOM 739 CA LEU A 57 1.558 -0.155 7.267 1.00 0.00 C ATOM 740 C LEU A 57 2.371 -1.111 8.145 1.00 0.00 C ATOM 741 O LEU A 57 1.899 -2.181 8.515 1.00 0.00 O ATOM 742 CB LEU A 57 1.289 -0.778 5.883 1.00 0.00 C ATOM 743 CG LEU A 57 0.397 0.055 4.933 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.197 1.161 4.242 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.288 -0.837 3.899 1.00 0.00 C ATOM 0 H LEU A 57 2.642 1.306 6.222 1.00 0.00 H new ATOM 0 HA LEU A 57 0.593 0.021 7.742 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.246 -0.953 5.392 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.822 -1.752 6.028 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.374 0.528 5.542 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.540 1.727 3.582 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.619 1.828 4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 57 2.003 0.717 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -0.909 -0.225 3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.467 -1.352 3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.912 -1.571 4.408 1.00 0.00 H new ATOM 757 N CYS A 58 3.596 -0.708 8.481 1.00 0.00 N ATOM 758 CA CYS A 58 4.435 -1.463 9.415 1.00 0.00 C ATOM 759 C CYS A 58 3.872 -1.344 10.831 1.00 0.00 C ATOM 760 O CYS A 58 4.125 -2.188 11.694 1.00 0.00 O ATOM 761 CB CYS A 58 5.890 -0.959 9.356 1.00 0.00 C ATOM 762 SG CYS A 58 7.047 -2.130 8.588 1.00 0.00 S ATOM 0 H CYS A 58 4.032 0.140 8.119 1.00 0.00 H new ATOM 0 HA CYS A 58 4.431 -2.515 9.129 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.917 -0.021 8.801 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.229 -0.740 10.368 1.00 0.00 H new ATOM 0 HG CYS A 58 6.580 -2.508 7.435 1.00 0.00 H new