USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot -146:sc= 0.431 USER MOD Set 1.2: A 40 CYS SG : rot 143:sc= 0.688 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.257 K(o=1.4,f=0.8) USER MOD Set 2.1: A 10 CYS SG : rot 110:sc= 0.662 USER MOD Set 2.2: A 13 CYS SG : rot -61:sc= -0.58 USER MOD Set 2.3: A 29 HIS :FLIP no HE2:sc= -1.69! F(o=-4.6,f=-3.8!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -2.17! K(o=-3.8!,f=-7.4) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 2.19 (180deg=2.14) USER MOD Single : A 9 LYS NZ :NH3+ -130:sc= 1.26 (180deg=0.146) USER MOD Single : A 16 MET CE :methyl 165:sc= -0.107 (180deg=-0.427) USER MOD Single : A 20 ASN : amide:sc= -0.0618 K(o=-0.062,f=-0.71) USER MOD Single : A 21 TYR OH : rot -129:sc= -0.303 USER MOD Single : A 23 GLN : amide:sc= 0.831 K(o=0.83,f=-0.34) USER MOD Single : A 24 SER OG : rot 90:sc= 1.18 USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 1.01 (180deg=0.904) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -142:sc= 1.64 (180deg=0.835) USER MOD Single : A 39 MET CE :methyl -173:sc= -0.0188 (180deg=-0.0716) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.392 F(o=-2.9!,f=-0.39) USER MOD Single : A 51 GLN : amide:sc= 0.703 K(o=0.7,f=-0.17) USER MOD Single : A 58 GLN : amide:sc= -0.821 X(o=-0.82,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 19.877 -1.085 -1.293 1.00 0.00 N ATOM 87 CA HIS A 7 18.726 -1.151 -2.123 1.00 0.00 C ATOM 88 C HIS A 7 17.454 -1.646 -1.454 1.00 0.00 C ATOM 89 O HIS A 7 16.421 -1.777 -2.110 1.00 0.00 O ATOM 90 CB HIS A 7 18.955 -1.817 -3.489 1.00 0.00 C ATOM 91 CG HIS A 7 19.824 -1.040 -4.442 1.00 0.00 C ATOM 92 ND1 HIS A 7 19.334 -0.235 -5.452 1.00 0.00 N ATOM 93 CD2 HIS A 7 21.175 -0.966 -4.538 1.00 0.00 C ATOM 94 CE1 HIS A 7 20.366 0.289 -6.110 1.00 0.00 C ATOM 95 NE2 HIS A 7 21.515 -0.123 -5.596 1.00 0.00 N ATOM 0 HA HIS A 7 18.545 -0.095 -2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 7 19.406 -2.796 -3.327 1.00 0.00 H new ATOM 0 HB3 HIS A 7 17.987 -1.986 -3.960 1.00 0.00 H new ATOM 0 HD2 HIS A 7 21.877 -1.479 -3.897 1.00 0.00 H new ATOM 0 HE1 HIS A 7 20.278 0.961 -6.951 1.00 0.00 H new ATOM 0 HE2 HIS A 7 22.454 0.125 -5.909 1.00 0.00 H new ATOM 103 N LYS A 8 17.484 -1.882 -0.175 1.00 0.00 N ATOM 104 CA LYS A 8 16.279 -2.304 0.483 1.00 0.00 C ATOM 105 C LYS A 8 15.583 -1.110 1.083 1.00 0.00 C ATOM 106 O LYS A 8 15.751 -0.781 2.252 1.00 0.00 O ATOM 107 CB LYS A 8 16.464 -3.447 1.525 1.00 0.00 C ATOM 108 CG LYS A 8 16.705 -4.857 0.951 1.00 0.00 C ATOM 109 CD LYS A 8 18.048 -5.004 0.260 1.00 0.00 C ATOM 110 CE LYS A 8 18.199 -6.378 -0.390 1.00 0.00 C ATOM 111 NZ LYS A 8 18.153 -7.498 0.591 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.306 -1.793 0.422 1.00 0.00 H new ATOM 0 HA LYS A 8 15.651 -2.750 -0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.305 -3.191 2.169 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.577 -3.481 2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.638 -5.586 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.912 -5.093 0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.154 -4.228 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.849 -4.854 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.406 -6.514 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.145 -6.415 -0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.328 -8.398 0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.882 -7.353 1.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.216 -7.527 1.042 1.00 0.00 H new ATOM 125 N LYS A 9 14.916 -0.386 0.231 1.00 0.00 N ATOM 126 CA LYS A 9 14.094 0.721 0.617 1.00 0.00 C ATOM 127 C LYS A 9 12.818 0.575 -0.130 1.00 0.00 C ATOM 128 O LYS A 9 12.852 0.345 -1.338 1.00 0.00 O ATOM 129 CB LYS A 9 14.710 2.044 0.190 1.00 0.00 C ATOM 130 CG LYS A 9 16.142 2.271 0.605 1.00 0.00 C ATOM 131 CD LYS A 9 16.678 3.510 -0.071 1.00 0.00 C ATOM 132 CE LYS A 9 16.068 4.791 0.483 1.00 0.00 C ATOM 133 NZ LYS A 9 16.452 5.973 -0.315 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.930 -0.554 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 9 13.970 0.722 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.652 2.116 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.102 2.853 0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.204 2.380 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.750 1.407 0.337 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.761 3.546 0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.479 3.450 -1.141 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.982 4.700 0.497 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.390 4.930 1.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.808 6.718 0.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.196 5.708 -0.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.623 6.326 -0.834 1.00 0.00 H new ATOM 147 N CYS A 10 11.723 0.691 0.548 1.00 0.00 N ATOM 148 CA CYS A 10 10.428 0.655 -0.089 1.00 0.00 C ATOM 149 C CYS A 10 10.340 1.902 -0.962 1.00 0.00 C ATOM 150 O CYS A 10 10.280 2.977 -0.437 1.00 0.00 O ATOM 151 CB CYS A 10 9.375 0.695 1.002 1.00 0.00 C ATOM 152 SG CYS A 10 7.658 0.587 0.479 1.00 0.00 S ATOM 0 H CYS A 10 11.691 0.814 1.560 1.00 0.00 H new ATOM 0 HA CYS A 10 10.279 -0.239 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.571 -0.125 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.502 1.622 1.562 1.00 0.00 H new ATOM 0 HG CYS A 10 7.167 -0.562 0.837 1.00 0.00 H new ATOM 157 N PRO A 11 10.310 1.786 -2.296 1.00 0.00 N ATOM 158 CA PRO A 11 10.428 2.960 -3.184 1.00 0.00 C ATOM 159 C PRO A 11 9.201 3.876 -3.141 1.00 0.00 C ATOM 160 O PRO A 11 9.198 4.983 -3.677 1.00 0.00 O ATOM 161 CB PRO A 11 10.618 2.355 -4.578 1.00 0.00 C ATOM 162 CG PRO A 11 10.124 0.943 -4.498 1.00 0.00 C ATOM 163 CD PRO A 11 10.132 0.526 -3.047 1.00 0.00 C ATOM 0 HA PRO A 11 11.252 3.605 -2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.061 2.920 -5.325 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.667 2.383 -4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.118 0.868 -4.910 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.760 0.283 -5.087 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.201 0.029 -2.772 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.940 -0.176 -2.841 1.00 0.00 H new ATOM 171 N LEU A 12 8.181 3.416 -2.485 1.00 0.00 N ATOM 172 CA LEU A 12 6.943 4.132 -2.393 1.00 0.00 C ATOM 173 C LEU A 12 6.932 5.081 -1.177 1.00 0.00 C ATOM 174 O LEU A 12 6.330 6.158 -1.228 1.00 0.00 O ATOM 175 CB LEU A 12 5.771 3.147 -2.350 1.00 0.00 C ATOM 176 CG LEU A 12 5.454 2.321 -3.631 1.00 0.00 C ATOM 177 CD1 LEU A 12 6.619 1.485 -4.122 1.00 0.00 C ATOM 178 CD2 LEU A 12 4.267 1.421 -3.405 1.00 0.00 C ATOM 0 H LEU A 12 8.183 2.523 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 12 6.835 4.755 -3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.957 2.444 -1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.875 3.708 -2.086 1.00 0.00 H new ATOM 0 HG LEU A 12 5.234 3.058 -4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.323 0.938 -5.017 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.461 2.136 -4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.913 0.778 -3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.063 0.853 -4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.482 0.733 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.396 2.025 -3.151 1.00 0.00 H new ATOM 190 N CYS A 13 7.596 4.687 -0.096 1.00 0.00 N ATOM 191 CA CYS A 13 7.677 5.566 1.106 1.00 0.00 C ATOM 192 C CYS A 13 9.117 5.962 1.423 1.00 0.00 C ATOM 193 O CYS A 13 9.374 6.980 2.066 1.00 0.00 O ATOM 194 CB CYS A 13 7.072 4.888 2.339 1.00 0.00 C ATOM 195 SG CYS A 13 7.857 3.317 2.794 1.00 0.00 S ATOM 0 H CYS A 13 8.080 3.793 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 13 7.104 6.462 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.140 5.572 3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.012 4.711 2.157 1.00 0.00 H new ATOM 0 HG CYS A 13 7.736 2.472 1.814 1.00 0.00 H new ATOM 200 N GLU A 14 10.021 5.148 0.953 1.00 0.00 N ATOM 201 CA GLU A 14 11.445 5.200 1.213 1.00 0.00 C ATOM 202 C GLU A 14 11.818 4.882 2.638 1.00 0.00 C ATOM 203 O GLU A 14 12.776 5.426 3.194 1.00 0.00 O ATOM 204 CB GLU A 14 12.179 6.395 0.615 1.00 0.00 C ATOM 205 CG GLU A 14 12.183 6.359 -0.904 1.00 0.00 C ATOM 206 CD GLU A 14 13.339 7.100 -1.502 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.286 8.327 -1.614 1.00 0.00 O ATOM 208 OE2 GLU A 14 14.341 6.451 -1.889 1.00 0.00 O1- ATOM 0 H GLU A 14 9.772 4.376 0.335 1.00 0.00 H new ATOM 0 HA GLU A 14 11.840 4.366 0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.707 7.317 0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.206 6.409 0.980 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.211 5.322 -1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.252 6.788 -1.275 1.00 0.00 H new ATOM 215 N LEU A 15 11.043 3.976 3.223 1.00 0.00 N ATOM 216 CA LEU A 15 11.377 3.373 4.498 1.00 0.00 C ATOM 217 C LEU A 15 12.608 2.524 4.249 1.00 0.00 C ATOM 218 O LEU A 15 12.667 1.778 3.250 1.00 0.00 O ATOM 219 CB LEU A 15 10.217 2.499 4.986 1.00 0.00 C ATOM 220 CG LEU A 15 10.336 1.889 6.385 1.00 0.00 C ATOM 221 CD1 LEU A 15 10.336 2.970 7.446 1.00 0.00 C ATOM 222 CD2 LEU A 15 9.198 0.931 6.628 1.00 0.00 C ATOM 0 H LEU A 15 10.166 3.642 2.823 1.00 0.00 H new ATOM 0 HA LEU A 15 11.562 4.127 5.263 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.307 3.099 4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.085 1.685 4.273 1.00 0.00 H new ATOM 0 HG LEU A 15 11.281 1.348 6.444 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.421 2.512 8.432 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.180 3.640 7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.407 3.536 7.388 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.291 0.502 7.626 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.251 1.464 6.549 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.229 0.134 5.886 1.00 0.00 H new ATOM 234 N MET A 16 13.558 2.642 5.112 1.00 0.00 N ATOM 235 CA MET A 16 14.853 2.036 4.926 1.00 0.00 C ATOM 236 C MET A 16 14.931 0.711 5.627 1.00 0.00 C ATOM 237 O MET A 16 14.522 0.583 6.782 1.00 0.00 O ATOM 238 CB MET A 16 15.932 2.975 5.446 1.00 0.00 C ATOM 239 CG MET A 16 16.108 4.247 4.624 1.00 0.00 C ATOM 240 SD MET A 16 17.311 5.396 5.337 1.00 0.00 S ATOM 241 CE MET A 16 18.800 4.395 5.362 1.00 0.00 C ATOM 0 H MET A 16 13.467 3.167 5.982 1.00 0.00 H new ATOM 0 HA MET A 16 15.009 1.861 3.862 1.00 0.00 H new ATOM 0 HB2 MET A 16 15.693 3.251 6.473 1.00 0.00 H new ATOM 0 HB3 MET A 16 16.881 2.439 5.472 1.00 0.00 H new ATOM 0 HG2 MET A 16 16.424 3.979 3.616 1.00 0.00 H new ATOM 0 HG3 MET A 16 15.145 4.749 4.533 1.00 0.00 H new ATOM 0 HE1 MET A 16 19.667 5.036 5.520 1.00 0.00 H new ATOM 0 HE2 MET A 16 18.735 3.667 6.171 1.00 0.00 H new ATOM 0 HE3 MET A 16 18.903 3.873 4.411 1.00 0.00 H new ATOM 251 N PHE A 17 15.438 -0.279 4.949 1.00 0.00 N ATOM 252 CA PHE A 17 15.552 -1.577 5.527 1.00 0.00 C ATOM 253 C PHE A 17 17.005 -2.002 5.483 1.00 0.00 C ATOM 254 O PHE A 17 17.760 -1.546 4.607 1.00 0.00 O ATOM 255 CB PHE A 17 14.714 -2.582 4.748 1.00 0.00 C ATOM 256 CG PHE A 17 13.285 -2.192 4.533 1.00 0.00 C ATOM 257 CD1 PHE A 17 12.406 -2.097 5.592 1.00 0.00 C ATOM 258 CD2 PHE A 17 12.824 -1.925 3.257 1.00 0.00 C ATOM 259 CE1 PHE A 17 11.095 -1.742 5.380 1.00 0.00 C ATOM 260 CE2 PHE A 17 11.520 -1.572 3.038 1.00 0.00 C ATOM 261 CZ PHE A 17 10.652 -1.480 4.096 1.00 0.00 C ATOM 0 H PHE A 17 15.779 -0.206 3.991 1.00 0.00 H new ATOM 0 HA PHE A 17 15.194 -1.544 6.556 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.180 -2.743 3.776 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.738 -3.536 5.275 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.750 -2.303 6.595 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.503 -1.996 2.420 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.413 -1.668 6.214 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.176 -1.367 2.035 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.622 -1.203 3.927 1.00 0.00 H new ATOM 271 N PRO A 18 17.435 -2.846 6.423 1.00 0.00 N ATOM 272 CA PRO A 18 18.803 -3.368 6.446 1.00 0.00 C ATOM 273 C PRO A 18 19.069 -4.305 5.249 1.00 0.00 C ATOM 274 O PRO A 18 18.132 -4.806 4.631 1.00 0.00 O ATOM 275 CB PRO A 18 18.853 -4.153 7.761 1.00 0.00 C ATOM 276 CG PRO A 18 17.438 -4.512 8.046 1.00 0.00 C ATOM 277 CD PRO A 18 16.629 -3.359 7.556 1.00 0.00 C ATOM 0 HA PRO A 18 19.555 -2.582 6.377 1.00 0.00 H new ATOM 0 HB2 PRO A 18 19.475 -5.043 7.666 1.00 0.00 H new ATOM 0 HB3 PRO A 18 19.278 -3.551 8.565 1.00 0.00 H new ATOM 0 HG2 PRO A 18 17.157 -5.434 7.537 1.00 0.00 H new ATOM 0 HG3 PRO A 18 17.282 -4.676 9.112 1.00 0.00 H new ATOM 0 HD2 PRO A 18 15.635 -3.670 7.236 1.00 0.00 H new ATOM 0 HD3 PRO A 18 16.493 -2.603 8.330 1.00 0.00 H new ATOM 285 N PRO A 19 20.344 -4.549 4.907 1.00 0.00 N ATOM 286 CA PRO A 19 20.720 -5.414 3.781 1.00 0.00 C ATOM 287 C PRO A 19 20.169 -6.817 3.864 1.00 0.00 C ATOM 288 O PRO A 19 19.821 -7.402 2.834 1.00 0.00 O ATOM 289 CB PRO A 19 22.251 -5.429 3.800 1.00 0.00 C ATOM 290 CG PRO A 19 22.646 -4.871 5.125 1.00 0.00 C ATOM 291 CD PRO A 19 21.528 -3.971 5.560 1.00 0.00 C ATOM 0 HA PRO A 19 20.299 -5.025 2.854 1.00 0.00 H new ATOM 0 HB2 PRO A 19 22.634 -6.442 3.672 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.658 -4.829 2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 19 22.805 -5.669 5.850 1.00 0.00 H new ATOM 0 HG3 PRO A 19 23.582 -4.318 5.049 1.00 0.00 H new ATOM 0 HD2 PRO A 19 21.422 -3.959 6.645 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.697 -2.941 5.245 1.00 0.00 H new ATOM 299 N ASN A 20 20.011 -7.331 5.061 1.00 0.00 N ATOM 300 CA ASN A 20 19.591 -8.712 5.203 1.00 0.00 C ATOM 301 C ASN A 20 18.066 -8.870 5.040 1.00 0.00 C ATOM 302 O ASN A 20 17.539 -9.991 5.024 1.00 0.00 O ATOM 303 CB ASN A 20 20.065 -9.315 6.533 1.00 0.00 C ATOM 304 CG ASN A 20 19.925 -10.831 6.605 1.00 0.00 C ATOM 305 OD1 ASN A 20 20.071 -11.532 5.598 1.00 0.00 O ATOM 306 ND2 ASN A 20 19.638 -11.346 7.776 1.00 0.00 N ATOM 0 H ASN A 20 20.162 -6.829 5.936 1.00 0.00 H new ATOM 0 HA ASN A 20 20.067 -9.269 4.396 1.00 0.00 H new ATOM 0 HB2 ASN A 20 21.110 -9.048 6.690 1.00 0.00 H new ATOM 0 HB3 ASN A 20 19.495 -8.868 7.348 1.00 0.00 H new ATOM 0 HD21 ASN A 20 19.528 -12.355 7.876 1.00 0.00 H new ATOM 0 HD22 ASN A 20 19.524 -10.738 8.587 1.00 0.00 H new ATOM 313 N TYR A 21 17.364 -7.754 4.908 1.00 0.00 N ATOM 314 CA TYR A 21 15.961 -7.739 4.733 1.00 0.00 C ATOM 315 C TYR A 21 15.601 -8.430 3.461 1.00 0.00 C ATOM 316 O TYR A 21 16.245 -8.252 2.409 1.00 0.00 O ATOM 317 CB TYR A 21 15.516 -6.320 4.726 1.00 0.00 C ATOM 318 CG TYR A 21 14.063 -6.053 4.740 1.00 0.00 C ATOM 319 CD1 TYR A 21 13.401 -6.017 5.933 1.00 0.00 C ATOM 320 CD2 TYR A 21 13.372 -5.771 3.588 1.00 0.00 C ATOM 321 CE1 TYR A 21 12.070 -5.698 5.995 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.042 -5.464 3.628 1.00 0.00 C ATOM 323 CZ TYR A 21 11.391 -5.423 4.833 1.00 0.00 C ATOM 324 OH TYR A 21 10.057 -5.075 4.882 1.00 0.00 O ATOM 0 H TYR A 21 17.785 -6.825 4.923 1.00 0.00 H new ATOM 0 HA TYR A 21 15.462 -8.270 5.544 1.00 0.00 H new ATOM 0 HB2 TYR A 21 15.955 -5.827 5.593 1.00 0.00 H new ATOM 0 HB3 TYR A 21 15.936 -5.842 3.841 1.00 0.00 H new ATOM 0 HD1 TYR A 21 13.935 -6.244 6.844 1.00 0.00 H new ATOM 0 HD2 TYR A 21 13.886 -5.792 2.639 1.00 0.00 H new ATOM 0 HE1 TYR A 21 11.560 -5.663 6.947 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.506 -5.255 2.714 1.00 0.00 H new ATOM 0 HH TYR A 21 9.549 -5.638 4.261 1.00 0.00 H new ATOM 334 N ASP A 22 14.589 -9.171 3.560 1.00 0.00 N ATOM 335 CA ASP A 22 14.166 -10.044 2.526 1.00 0.00 C ATOM 336 C ASP A 22 13.296 -9.316 1.575 1.00 0.00 C ATOM 337 O ASP A 22 12.498 -8.457 1.949 1.00 0.00 O ATOM 338 CB ASP A 22 13.395 -11.241 3.078 1.00 0.00 C ATOM 339 CG ASP A 22 13.401 -12.431 2.115 1.00 0.00 C ATOM 340 OD1 ASP A 22 12.696 -12.401 1.077 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 14.140 -13.406 2.372 1.00 0.00 O ATOM 0 H ASP A 22 13.997 -9.200 4.390 1.00 0.00 H new ATOM 0 HA ASP A 22 15.061 -10.409 2.021 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.832 -11.544 4.029 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.366 -10.945 3.280 1.00 0.00 H new ATOM 346 N GLN A 23 13.437 -9.686 0.376 1.00 0.00 N ATOM 347 CA GLN A 23 12.723 -9.186 -0.715 1.00 0.00 C ATOM 348 C GLN A 23 11.245 -9.506 -0.576 1.00 0.00 C ATOM 349 O GLN A 23 10.391 -8.722 -0.952 1.00 0.00 O ATOM 350 CB GLN A 23 13.245 -9.879 -1.893 1.00 0.00 C ATOM 351 CG GLN A 23 12.646 -9.416 -3.141 1.00 0.00 C ATOM 352 CD GLN A 23 13.054 -10.246 -4.299 1.00 0.00 C ATOM 353 OE1 GLN A 23 14.164 -10.768 -4.356 1.00 0.00 O ATOM 354 NE2 GLN A 23 12.153 -10.445 -5.178 1.00 0.00 N ATOM 0 H GLN A 23 14.109 -10.405 0.108 1.00 0.00 H new ATOM 0 HA GLN A 23 12.832 -8.104 -0.785 1.00 0.00 H new ATOM 0 HB2 GLN A 23 14.325 -9.739 -1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.067 -10.949 -1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.560 -9.432 -3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.935 -8.380 -3.319 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.245 -9.990 -5.089 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.340 -11.060 -5.970 1.00 0.00 H new ATOM 363 N SER A 24 10.951 -10.655 -0.016 1.00 0.00 N ATOM 364 CA SER A 24 9.591 -11.069 0.178 1.00 0.00 C ATOM 365 C SER A 24 8.936 -10.140 1.188 1.00 0.00 C ATOM 366 O SER A 24 7.779 -9.758 1.048 1.00 0.00 O ATOM 367 CB SER A 24 9.575 -12.507 0.676 1.00 0.00 C ATOM 368 OG SER A 24 10.455 -13.297 -0.124 1.00 0.00 O ATOM 0 H SER A 24 11.647 -11.323 0.315 1.00 0.00 H new ATOM 0 HA SER A 24 9.037 -11.019 -0.759 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.883 -12.545 1.721 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.563 -12.909 0.628 1.00 0.00 H new ATOM 0 HG SER A 24 11.355 -13.278 0.264 1.00 0.00 H new ATOM 374 N LYS A 25 9.739 -9.690 2.136 1.00 0.00 N ATOM 375 CA LYS A 25 9.269 -8.839 3.187 1.00 0.00 C ATOM 376 C LYS A 25 9.181 -7.387 2.643 1.00 0.00 C ATOM 377 O LYS A 25 8.468 -6.536 3.157 1.00 0.00 O ATOM 378 CB LYS A 25 10.245 -8.949 4.356 1.00 0.00 C ATOM 379 CG LYS A 25 9.602 -8.981 5.729 1.00 0.00 C ATOM 380 CD LYS A 25 8.797 -7.725 6.032 1.00 0.00 C ATOM 381 CE LYS A 25 8.122 -7.774 7.388 1.00 0.00 C ATOM 382 NZ LYS A 25 7.143 -8.881 7.498 1.00 0.00 N1+ ATOM 0 H LYS A 25 10.733 -9.911 2.189 1.00 0.00 H new ATOM 0 HA LYS A 25 8.278 -9.131 3.534 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.840 -9.854 4.229 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.935 -8.106 4.314 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.949 -9.851 5.800 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.377 -9.102 6.486 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.456 -6.858 5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.041 -7.588 5.259 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.880 -7.886 8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.616 -6.826 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.760 -8.911 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.367 -8.726 6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.614 -9.783 7.284 1.00 0.00 H new ATOM 396 N PHE A 26 9.933 -7.139 1.614 1.00 0.00 N ATOM 397 CA PHE A 26 9.953 -5.883 0.896 1.00 0.00 C ATOM 398 C PHE A 26 8.694 -5.754 0.051 1.00 0.00 C ATOM 399 O PHE A 26 7.954 -4.783 0.166 1.00 0.00 O ATOM 400 CB PHE A 26 11.226 -5.858 0.024 1.00 0.00 C ATOM 401 CG PHE A 26 11.328 -4.762 -0.990 1.00 0.00 C ATOM 402 CD1 PHE A 26 11.737 -3.500 -0.629 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.025 -5.012 -2.321 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.844 -2.507 -1.572 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.132 -4.022 -3.268 1.00 0.00 C ATOM 406 CZ PHE A 26 11.540 -2.768 -2.895 1.00 0.00 C ATOM 0 H PHE A 26 10.579 -7.829 1.229 1.00 0.00 H new ATOM 0 HA PHE A 26 9.971 -5.038 1.584 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.090 -5.790 0.686 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.299 -6.812 -0.498 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.976 -3.288 0.403 1.00 0.00 H new ATOM 0 HD2 PHE A 26 10.700 -5.999 -2.617 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.167 -1.519 -1.279 1.00 0.00 H new ATOM 0 HE2 PHE A 26 10.896 -4.231 -4.301 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.624 -1.985 -3.634 1.00 0.00 H new ATOM 416 N GLU A 27 8.438 -6.763 -0.748 1.00 0.00 N ATOM 417 CA GLU A 27 7.307 -6.795 -1.640 1.00 0.00 C ATOM 418 C GLU A 27 5.988 -6.813 -0.892 1.00 0.00 C ATOM 419 O GLU A 27 5.014 -6.243 -1.367 1.00 0.00 O ATOM 420 CB GLU A 27 7.418 -7.947 -2.634 1.00 0.00 C ATOM 421 CG GLU A 27 8.593 -7.794 -3.588 1.00 0.00 C ATOM 422 CD GLU A 27 8.701 -8.912 -4.585 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.006 -8.884 -5.629 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 9.494 -9.839 -4.372 1.00 0.00 O ATOM 0 H GLU A 27 9.021 -7.598 -0.796 1.00 0.00 H new ATOM 0 HA GLU A 27 7.322 -5.868 -2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.520 -8.884 -2.087 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.495 -8.014 -3.210 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.497 -6.849 -4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.516 -7.742 -3.011 1.00 0.00 H new ATOM 431 N GLU A 28 5.961 -7.427 0.299 1.00 0.00 N ATOM 432 CA GLU A 28 4.750 -7.410 1.130 1.00 0.00 C ATOM 433 C GLU A 28 4.485 -6.031 1.638 1.00 0.00 C ATOM 434 O GLU A 28 3.347 -5.697 2.002 1.00 0.00 O ATOM 435 CB GLU A 28 4.767 -8.423 2.274 1.00 0.00 C ATOM 436 CG GLU A 28 5.793 -8.134 3.336 1.00 0.00 C ATOM 437 CD GLU A 28 5.741 -9.100 4.479 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.210 -10.230 4.336 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.242 -8.722 5.566 1.00 0.00 O1- ATOM 0 H GLU A 28 6.749 -7.933 0.703 1.00 0.00 H new ATOM 0 HA GLU A 28 3.932 -7.720 0.480 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.780 -8.450 2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.954 -9.415 1.864 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.787 -8.161 2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.641 -7.123 3.715 1.00 0.00 H new ATOM 446 N HIS A 29 5.508 -5.231 1.696 1.00 0.00 N ATOM 447 CA HIS A 29 5.306 -3.886 2.077 1.00 0.00 C ATOM 448 C HIS A 29 4.896 -3.072 0.842 1.00 0.00 C ATOM 449 O HIS A 29 3.966 -2.279 0.910 1.00 0.00 O ATOM 450 CB HIS A 29 6.516 -3.289 2.868 1.00 0.00 C ATOM 451 CG HIS A 29 6.396 -1.823 3.311 1.00 0.00 C ATOM 452 ND1 HIS A 29 5.505 -0.864 2.969 1.00 0.00 N flip ATOM 453 CD2 HIS A 29 7.336 -1.180 4.075 1.00 0.00 C flip ATOM 454 CE1 HIS A 29 5.884 0.353 3.461 1.00 0.00 C flip ATOM 455 NE2 HIS A 29 6.992 0.125 4.129 1.00 0.00 N flip ATOM 0 H HIS A 29 6.472 -5.491 1.486 1.00 0.00 H new ATOM 0 HA HIS A 29 4.487 -3.835 2.794 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.677 -3.900 3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.408 -3.385 2.249 1.00 0.00 H new ATOM 0 HD1 HIS A 29 4.663 -1.028 2.417 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.195 -1.634 4.547 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.381 1.299 3.329 1.00 0.00 H new ATOM 463 N VAL A 30 5.530 -3.331 -0.293 1.00 0.00 N ATOM 464 CA VAL A 30 5.201 -2.591 -1.529 1.00 0.00 C ATOM 465 C VAL A 30 3.739 -2.816 -1.900 1.00 0.00 C ATOM 466 O VAL A 30 3.008 -1.865 -2.118 1.00 0.00 O ATOM 467 CB VAL A 30 6.149 -2.966 -2.710 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.840 -2.142 -3.952 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.601 -2.757 -2.308 1.00 0.00 C ATOM 0 H VAL A 30 6.264 -4.032 -0.396 1.00 0.00 H new ATOM 0 HA VAL A 30 5.354 -1.530 -1.333 1.00 0.00 H new ATOM 0 HB VAL A 30 5.984 -4.018 -2.945 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.518 -2.428 -4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.811 -2.324 -4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.969 -1.083 -3.728 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.251 -3.023 -3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.758 -1.711 -2.044 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.835 -3.387 -1.450 1.00 0.00 H new ATOM 479 N GLU A 31 3.301 -4.061 -1.832 1.00 0.00 N ATOM 480 CA GLU A 31 1.917 -4.414 -2.144 1.00 0.00 C ATOM 481 C GLU A 31 0.953 -3.881 -1.058 1.00 0.00 C ATOM 482 O GLU A 31 -0.238 -3.830 -1.265 1.00 0.00 O ATOM 483 CB GLU A 31 1.751 -5.930 -2.219 1.00 0.00 C ATOM 484 CG GLU A 31 1.935 -6.590 -0.885 1.00 0.00 C ATOM 485 CD GLU A 31 1.595 -8.043 -0.877 1.00 0.00 C ATOM 486 OE1 GLU A 31 2.308 -8.838 -1.505 1.00 0.00 O ATOM 487 OE2 GLU A 31 0.621 -8.416 -0.187 1.00 0.00 O1- ATOM 0 H GLU A 31 3.884 -4.853 -1.562 1.00 0.00 H new ATOM 0 HA GLU A 31 1.678 -3.962 -3.107 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.759 -6.166 -2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.473 -6.338 -2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.971 -6.468 -0.570 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.316 -6.078 -0.149 1.00 0.00 H new ATOM 494 N SER A 32 1.491 -3.519 0.100 1.00 0.00 N ATOM 495 CA SER A 32 0.675 -3.042 1.198 1.00 0.00 C ATOM 496 C SER A 32 0.348 -1.572 0.962 1.00 0.00 C ATOM 497 O SER A 32 -0.690 -1.064 1.416 1.00 0.00 O ATOM 498 CB SER A 32 1.409 -3.250 2.542 1.00 0.00 C ATOM 499 OG SER A 32 0.573 -2.997 3.670 1.00 0.00 O ATOM 0 H SER A 32 2.491 -3.548 0.299 1.00 0.00 H new ATOM 0 HA SER A 32 -0.256 -3.608 1.247 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.782 -4.273 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.277 -2.592 2.583 1.00 0.00 H new ATOM 0 HG SER A 32 1.082 -3.144 4.494 1.00 0.00 H new ATOM 505 N HIS A 33 1.236 -0.886 0.249 1.00 0.00 N ATOM 506 CA HIS A 33 0.979 0.484 -0.139 1.00 0.00 C ATOM 507 C HIS A 33 -0.068 0.522 -1.184 1.00 0.00 C ATOM 508 O HIS A 33 -0.816 1.515 -1.292 1.00 0.00 O ATOM 509 CB HIS A 33 2.175 1.164 -0.698 1.00 0.00 C ATOM 510 CG HIS A 33 3.133 1.720 0.263 1.00 0.00 C ATOM 511 ND1 HIS A 33 2.788 2.542 1.316 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.432 1.734 0.199 1.00 0.00 C ATOM 513 CE1 HIS A 33 3.929 3.026 1.829 1.00 0.00 C ATOM 514 NE2 HIS A 33 4.971 2.555 1.164 1.00 0.00 N ATOM 0 H HIS A 33 2.131 -1.259 -0.067 1.00 0.00 H new ATOM 0 HA HIS A 33 0.672 1.001 0.770 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.705 0.452 -1.331 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.834 1.973 -1.344 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.013 1.174 -0.519 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.989 3.705 2.667 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.957 2.756 1.330 1.00 0.00 H new ATOM 522 N TRP A 34 -0.087 -0.509 -2.021 1.00 0.00 N ATOM 523 CA TRP A 34 -1.071 -0.675 -2.942 1.00 0.00 C ATOM 524 C TRP A 34 -2.334 -0.896 -2.158 1.00 0.00 C ATOM 525 O TRP A 34 -2.437 -1.833 -1.371 1.00 0.00 O ATOM 526 CB TRP A 34 -0.710 -1.861 -3.760 1.00 0.00 C ATOM 527 CG TRP A 34 0.486 -1.742 -4.581 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.544 -0.933 -4.453 1.00 0.00 C ATOM 529 CD2 TRP A 34 0.734 -2.552 -5.647 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.406 -1.195 -5.433 1.00 0.00 N ATOM 531 CE2 TRP A 34 1.933 -2.193 -6.198 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.015 -3.530 -6.170 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.458 -2.822 -7.322 1.00 0.00 C ATOM 534 CZ3 TRP A 34 0.483 -4.194 -7.286 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.709 -3.830 -7.862 1.00 0.00 C ATOM 0 H TRP A 34 0.624 -1.240 -2.034 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.202 0.175 -3.612 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.581 -2.711 -3.090 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.551 -2.094 -4.413 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.677 -0.189 -3.681 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.292 -0.711 -5.581 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.931 -3.807 -5.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.407 -2.529 -7.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.097 -4.997 -7.717 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.064 -4.350 -8.739 1.00 0.00 H new ATOM 546 N LYS A 35 -3.242 0.002 -2.329 1.00 0.00 N ATOM 547 CA LYS A 35 -4.408 0.079 -1.516 1.00 0.00 C ATOM 548 C LYS A 35 -5.314 -1.091 -1.744 1.00 0.00 C ATOM 549 O LYS A 35 -6.059 -1.150 -2.702 1.00 0.00 O ATOM 550 CB LYS A 35 -5.108 1.417 -1.690 1.00 0.00 C ATOM 551 CG LYS A 35 -4.224 2.652 -1.472 1.00 0.00 C ATOM 552 CD LYS A 35 -3.655 2.701 -0.062 1.00 0.00 C ATOM 553 CE LYS A 35 -2.821 3.959 0.184 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.671 4.082 -0.734 1.00 0.00 N1+ ATOM 0 H LYS A 35 -3.194 0.719 -3.053 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.101 0.023 -0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.525 1.462 -2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.946 1.463 -0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.407 2.645 -2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.807 3.554 -1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.472 2.663 0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.038 1.819 0.109 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.459 4.837 0.077 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.458 3.952 1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.855 4.470 -0.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.427 3.145 -1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.919 4.719 -1.518 1.00 0.00 H new ATOM 568 N VAL A 36 -5.177 -2.015 -0.868 1.00 0.00 N ATOM 569 CA VAL A 36 -5.851 -3.254 -0.907 1.00 0.00 C ATOM 570 C VAL A 36 -7.117 -3.247 -0.052 1.00 0.00 C ATOM 571 O VAL A 36 -7.071 -3.102 1.171 1.00 0.00 O ATOM 572 CB VAL A 36 -4.863 -4.383 -0.491 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.276 -4.168 0.903 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.454 -5.774 -0.664 1.00 0.00 C ATOM 0 H VAL A 36 -4.558 -1.921 -0.062 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.189 -3.442 -1.926 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.026 -4.320 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.595 -4.985 1.141 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.733 -3.223 0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.081 -4.142 1.637 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.721 -6.521 -0.359 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.348 -5.869 -0.047 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.717 -5.930 -1.710 1.00 0.00 H new ATOM 584 N CYS A 37 -8.245 -3.365 -0.699 1.00 0.00 N ATOM 585 CA CYS A 37 -9.486 -3.424 -0.015 1.00 0.00 C ATOM 586 C CYS A 37 -9.649 -4.864 0.438 1.00 0.00 C ATOM 587 O CYS A 37 -9.630 -5.749 -0.393 1.00 0.00 O ATOM 588 CB CYS A 37 -10.587 -3.046 -0.989 1.00 0.00 C ATOM 589 SG CYS A 37 -12.279 -2.971 -0.304 1.00 0.00 S ATOM 0 H CYS A 37 -8.318 -3.422 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.530 -2.745 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.347 -2.072 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.581 -3.764 -1.809 1.00 0.00 H new ATOM 0 HG CYS A 37 -13.131 -3.351 -1.209 1.00 0.00 H new ATOM 594 N PRO A 38 -9.840 -5.116 1.733 1.00 0.00 N ATOM 595 CA PRO A 38 -9.887 -6.489 2.290 1.00 0.00 C ATOM 596 C PRO A 38 -11.042 -7.315 1.706 1.00 0.00 C ATOM 597 O PRO A 38 -10.972 -8.535 1.598 1.00 0.00 O ATOM 598 CB PRO A 38 -10.092 -6.257 3.798 1.00 0.00 C ATOM 599 CG PRO A 38 -10.635 -4.868 3.908 1.00 0.00 C ATOM 600 CD PRO A 38 -10.049 -4.092 2.762 1.00 0.00 C ATOM 0 HA PRO A 38 -8.987 -7.057 2.054 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.785 -6.986 4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.154 -6.358 4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.724 -4.872 3.858 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.361 -4.418 4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.725 -3.309 2.419 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.114 -3.606 3.042 1.00 0.00 H new ATOM 608 N MET A 39 -12.077 -6.620 1.297 1.00 0.00 N ATOM 609 CA MET A 39 -13.263 -7.243 0.754 1.00 0.00 C ATOM 610 C MET A 39 -13.252 -7.306 -0.760 1.00 0.00 C ATOM 611 O MET A 39 -13.858 -8.188 -1.346 1.00 0.00 O ATOM 612 CB MET A 39 -14.497 -6.538 1.283 1.00 0.00 C ATOM 613 CG MET A 39 -14.886 -7.021 2.672 1.00 0.00 C ATOM 614 SD MET A 39 -15.943 -5.889 3.578 1.00 0.00 S ATOM 615 CE MET A 39 -14.737 -4.670 4.072 1.00 0.00 C ATOM 0 H MET A 39 -12.121 -5.602 1.331 1.00 0.00 H new ATOM 0 HA MET A 39 -13.280 -8.281 1.088 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.315 -5.464 1.312 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.328 -6.702 0.598 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.395 -7.981 2.581 1.00 0.00 H new ATOM 0 HG3 MET A 39 -13.979 -7.195 3.251 1.00 0.00 H new ATOM 0 HE1 MET A 39 -15.200 -3.955 4.751 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.906 -5.164 4.576 1.00 0.00 H new ATOM 0 HE3 MET A 39 -14.367 -4.146 3.191 1.00 0.00 H new ATOM 625 N CYS A 40 -12.531 -6.404 -1.399 1.00 0.00 N ATOM 626 CA CYS A 40 -12.486 -6.408 -2.840 1.00 0.00 C ATOM 627 C CYS A 40 -11.284 -7.173 -3.343 1.00 0.00 C ATOM 628 O CYS A 40 -11.283 -7.665 -4.471 1.00 0.00 O ATOM 629 CB CYS A 40 -12.471 -4.998 -3.364 1.00 0.00 C ATOM 630 SG CYS A 40 -13.979 -4.154 -3.364 1.00 0.00 S ATOM 0 H CYS A 40 -11.979 -5.674 -0.949 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.381 -6.909 -3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.759 -4.423 -2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.093 -5.019 -4.386 1.00 0.00 H new ATOM 0 HG CYS A 40 -13.778 -2.906 -3.059 1.00 0.00 H new ATOM 635 N SER A 41 -10.265 -7.240 -2.491 1.00 0.00 N ATOM 636 CA SER A 41 -9.005 -7.911 -2.756 1.00 0.00 C ATOM 637 C SER A 41 -8.262 -7.219 -3.893 1.00 0.00 C ATOM 638 O SER A 41 -7.353 -7.782 -4.502 1.00 0.00 O ATOM 639 CB SER A 41 -9.238 -9.390 -3.042 1.00 0.00 C ATOM 640 OG SER A 41 -9.993 -9.984 -1.994 1.00 0.00 O ATOM 0 H SER A 41 -10.299 -6.812 -1.566 1.00 0.00 H new ATOM 0 HA SER A 41 -8.375 -7.847 -1.869 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.765 -9.505 -3.989 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.281 -9.902 -3.145 1.00 0.00 H new ATOM 0 HG SER A 41 -10.137 -10.933 -2.192 1.00 0.00 H new ATOM 646 N GLU A 42 -8.616 -5.966 -4.130 1.00 0.00 N ATOM 647 CA GLU A 42 -8.058 -5.225 -5.131 1.00 0.00 C ATOM 648 C GLU A 42 -7.228 -4.184 -4.550 1.00 0.00 C ATOM 649 O GLU A 42 -7.623 -3.483 -3.605 1.00 0.00 O ATOM 650 CB GLU A 42 -9.092 -4.669 -6.063 1.00 0.00 C ATOM 651 CG GLU A 42 -9.643 -5.707 -6.998 1.00 0.00 C ATOM 652 CD GLU A 42 -10.532 -5.125 -8.053 1.00 0.00 C ATOM 653 OE1 GLU A 42 -10.015 -4.712 -9.113 1.00 0.00 O ATOM 654 OE2 GLU A 42 -11.766 -5.096 -7.862 1.00 0.00 O1- ATOM 0 H GLU A 42 -9.323 -5.468 -3.589 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.430 -5.874 -5.741 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.908 -4.240 -5.481 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.654 -3.858 -6.644 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.817 -6.234 -7.476 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.203 -6.445 -6.424 1.00 0.00 H new ATOM 661 N GLN A 43 -6.093 -4.176 -5.060 1.00 0.00 N ATOM 662 CA GLN A 43 -5.022 -3.317 -4.707 1.00 0.00 C ATOM 663 C GLN A 43 -4.927 -2.202 -5.728 1.00 0.00 C ATOM 664 O GLN A 43 -4.866 -2.448 -6.935 1.00 0.00 O ATOM 665 CB GLN A 43 -3.748 -4.145 -4.749 1.00 0.00 C ATOM 666 CG GLN A 43 -3.754 -5.344 -3.824 1.00 0.00 C ATOM 667 CD GLN A 43 -2.422 -6.062 -3.764 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.672 -6.100 -4.733 1.00 0.00 O ATOM 669 NE2 GLN A 43 -2.115 -6.639 -2.635 1.00 0.00 N ATOM 0 H GLN A 43 -5.839 -4.821 -5.808 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.173 -2.885 -3.718 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.586 -4.489 -5.770 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.904 -3.505 -4.490 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -4.029 -5.019 -2.821 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.522 -6.044 -4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.759 -6.590 -1.846 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.231 -7.139 -2.542 1.00 0.00 H new ATOM 678 N PHE A 44 -4.925 -1.005 -5.252 1.00 0.00 N ATOM 679 CA PHE A 44 -4.807 0.162 -6.095 1.00 0.00 C ATOM 680 C PHE A 44 -3.366 0.677 -6.032 1.00 0.00 C ATOM 681 O PHE A 44 -2.725 0.513 -5.018 1.00 0.00 O ATOM 682 CB PHE A 44 -5.780 1.238 -5.624 1.00 0.00 C ATOM 683 CG PHE A 44 -7.235 0.846 -5.693 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.875 0.719 -6.913 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.959 0.606 -4.537 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.207 0.354 -6.979 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.289 0.243 -4.593 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.915 0.114 -5.817 1.00 0.00 C ATOM 0 H PHE A 44 -5.005 -0.793 -4.257 1.00 0.00 H new ATOM 0 HA PHE A 44 -5.051 -0.096 -7.125 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.537 1.503 -4.595 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.630 2.133 -6.227 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.328 0.907 -7.825 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.475 0.705 -3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.694 0.257 -7.938 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.839 0.060 -3.682 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.955 -0.174 -5.866 1.00 0.00 H new ATOM 698 N PRO A 45 -2.853 1.329 -7.096 1.00 0.00 N ATOM 699 CA PRO A 45 -1.441 1.778 -7.160 1.00 0.00 C ATOM 700 C PRO A 45 -1.071 2.770 -6.037 1.00 0.00 C ATOM 701 O PRO A 45 -1.954 3.394 -5.449 1.00 0.00 O ATOM 702 CB PRO A 45 -1.349 2.452 -8.539 1.00 0.00 C ATOM 703 CG PRO A 45 -2.748 2.803 -8.889 1.00 0.00 C ATOM 704 CD PRO A 45 -3.600 1.726 -8.300 1.00 0.00 C ATOM 0 HA PRO A 45 -0.746 0.949 -7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.717 3.339 -8.503 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.914 1.780 -9.279 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.018 3.779 -8.486 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.878 2.857 -9.970 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.597 2.091 -8.053 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.727 0.891 -8.989 1.00 0.00 H new ATOM 712 N PRO A 46 0.245 2.913 -5.726 1.00 0.00 N ATOM 713 CA PRO A 46 0.756 3.801 -4.661 1.00 0.00 C ATOM 714 C PRO A 46 0.127 5.197 -4.643 1.00 0.00 C ATOM 715 O PRO A 46 -0.124 5.756 -3.571 1.00 0.00 O ATOM 716 CB PRO A 46 2.245 3.945 -4.963 1.00 0.00 C ATOM 717 CG PRO A 46 2.577 2.957 -6.038 1.00 0.00 C ATOM 718 CD PRO A 46 1.336 2.168 -6.362 1.00 0.00 C ATOM 0 HA PRO A 46 0.521 3.367 -3.689 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.475 4.959 -5.289 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.839 3.755 -4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.941 3.472 -6.927 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.374 2.291 -5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.187 2.089 -7.439 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.400 1.151 -5.974 1.00 0.00 H new ATOM 726 N ASP A 47 -0.145 5.746 -5.815 1.00 0.00 N ATOM 727 CA ASP A 47 -0.690 7.102 -5.928 1.00 0.00 C ATOM 728 C ASP A 47 -2.169 7.191 -5.585 1.00 0.00 C ATOM 729 O ASP A 47 -2.758 8.287 -5.600 1.00 0.00 O ATOM 730 CB ASP A 47 -0.383 7.754 -7.278 1.00 0.00 C ATOM 731 CG ASP A 47 1.084 8.103 -7.439 1.00 0.00 C ATOM 732 OD1 ASP A 47 1.582 9.002 -6.730 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 1.773 7.488 -8.279 1.00 0.00 O ATOM 0 H ASP A 47 0.001 5.277 -6.709 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.165 7.680 -5.167 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.682 7.078 -8.079 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.981 8.659 -7.384 1.00 0.00 H new ATOM 738 N TYR A 48 -2.772 6.057 -5.274 1.00 0.00 N ATOM 739 CA TYR A 48 -4.092 6.015 -4.791 1.00 0.00 C ATOM 740 C TYR A 48 -4.029 6.434 -3.362 1.00 0.00 C ATOM 741 O TYR A 48 -3.396 5.773 -2.510 1.00 0.00 O ATOM 742 CB TYR A 48 -4.687 4.629 -4.907 1.00 0.00 C ATOM 743 CG TYR A 48 -5.977 4.602 -5.668 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.979 4.528 -7.054 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.195 4.645 -5.011 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.155 4.502 -7.764 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.378 4.617 -5.720 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.350 4.547 -7.097 1.00 0.00 C ATOM 749 OH TYR A 48 -9.523 4.537 -7.806 1.00 0.00 O ATOM 0 H TYR A 48 -2.331 5.141 -5.360 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.732 6.674 -5.378 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.969 3.972 -5.398 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.854 4.228 -3.907 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.039 4.490 -7.584 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.219 4.701 -3.933 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.137 4.446 -8.842 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.323 4.650 -5.198 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.281 4.572 -7.185 1.00 0.00 H new ATOM 759 N ASP A 49 -4.621 7.534 -3.140 1.00 0.00 N ATOM 760 CA ASP A 49 -4.632 8.230 -1.913 1.00 0.00 C ATOM 761 C ASP A 49 -5.324 7.417 -0.868 1.00 0.00 C ATOM 762 O ASP A 49 -6.268 6.670 -1.161 1.00 0.00 O ATOM 763 CB ASP A 49 -5.412 9.517 -2.100 1.00 0.00 C ATOM 764 CG ASP A 49 -5.113 10.565 -1.061 1.00 0.00 C ATOM 765 OD1 ASP A 49 -5.244 10.294 0.132 1.00 0.00 O ATOM 766 OD2 ASP A 49 -4.797 11.694 -1.435 1.00 0.00 O1- ATOM 0 H ASP A 49 -5.154 8.014 -3.865 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.606 8.430 -1.603 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.192 9.924 -3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.478 9.291 -2.079 1.00 0.00 H new ATOM 771 N GLN A 50 -4.891 7.597 0.320 1.00 0.00 N ATOM 772 CA GLN A 50 -5.469 6.968 1.472 1.00 0.00 C ATOM 773 C GLN A 50 -6.884 7.414 1.650 1.00 0.00 C ATOM 774 O GLN A 50 -7.736 6.599 1.875 1.00 0.00 O ATOM 775 CB GLN A 50 -4.649 7.236 2.738 1.00 0.00 C ATOM 776 CG GLN A 50 -3.427 6.344 2.871 1.00 0.00 C ATOM 777 CD GLN A 50 -3.743 4.932 3.386 1.00 0.00 C ATOM 778 OE1 GLN A 50 -4.964 4.466 3.226 1.00 0.00 O flip ATOM 779 NE2 GLN A 50 -2.893 4.284 3.986 1.00 0.00 N flip ATOM 0 H GLN A 50 -4.100 8.203 0.539 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.459 5.891 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.330 8.278 2.740 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.287 7.096 3.611 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.939 6.265 1.900 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.716 6.817 3.548 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.952 4.660 4.101 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.127 3.369 4.370 1.00 0.00 H new ATOM 788 N GLN A 51 -7.136 8.695 1.454 1.00 0.00 N ATOM 789 CA GLN A 51 -8.467 9.239 1.617 1.00 0.00 C ATOM 790 C GLN A 51 -9.383 8.705 0.526 1.00 0.00 C ATOM 791 O GLN A 51 -10.497 8.305 0.803 1.00 0.00 O ATOM 792 CB GLN A 51 -8.444 10.781 1.664 1.00 0.00 C ATOM 793 CG GLN A 51 -7.954 11.453 0.400 1.00 0.00 C ATOM 794 CD GLN A 51 -7.694 12.926 0.572 1.00 0.00 C ATOM 795 OE1 GLN A 51 -8.362 13.605 1.353 1.00 0.00 O ATOM 796 NE2 GLN A 51 -6.673 13.414 -0.080 1.00 0.00 N ATOM 0 H GLN A 51 -6.431 9.379 1.180 1.00 0.00 H new ATOM 0 HA GLN A 51 -8.866 8.912 2.577 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.451 11.138 1.880 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.810 11.095 2.493 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.037 10.965 0.069 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.693 11.311 -0.389 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.144 12.820 -0.718 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -6.404 14.389 0.049 1.00 0.00 H new ATOM 805 N VAL A 52 -8.865 8.612 -0.699 1.00 0.00 N ATOM 806 CA VAL A 52 -9.625 8.073 -1.817 1.00 0.00 C ATOM 807 C VAL A 52 -9.990 6.627 -1.514 1.00 0.00 C ATOM 808 O VAL A 52 -11.138 6.201 -1.664 1.00 0.00 O ATOM 809 CB VAL A 52 -8.792 8.165 -3.125 1.00 0.00 C ATOM 810 CG1 VAL A 52 -9.416 7.380 -4.251 1.00 0.00 C ATOM 811 CG2 VAL A 52 -8.651 9.603 -3.551 1.00 0.00 C ATOM 0 H VAL A 52 -7.918 8.905 -0.938 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.537 8.653 -1.957 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.813 7.737 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.799 7.473 -5.145 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.487 6.330 -3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.414 7.768 -4.456 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.065 9.655 -4.469 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.639 10.029 -3.726 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.147 10.167 -2.766 1.00 0.00 H new ATOM 821 N PHE A 53 -9.027 5.926 -1.001 1.00 0.00 N ATOM 822 CA PHE A 53 -9.162 4.552 -0.639 1.00 0.00 C ATOM 823 C PHE A 53 -10.147 4.386 0.514 1.00 0.00 C ATOM 824 O PHE A 53 -11.017 3.527 0.448 1.00 0.00 O ATOM 825 CB PHE A 53 -7.787 3.995 -0.303 1.00 0.00 C ATOM 826 CG PHE A 53 -7.757 2.585 0.179 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.181 1.554 -0.636 1.00 0.00 C ATOM 828 CD2 PHE A 53 -7.276 2.288 1.442 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.124 0.254 -0.201 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.213 0.990 1.880 1.00 0.00 C ATOM 831 CZ PHE A 53 -7.636 -0.027 1.059 1.00 0.00 C ATOM 0 H PHE A 53 -8.099 6.307 -0.818 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.571 3.987 -1.477 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.159 4.069 -1.191 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.336 4.629 0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.560 1.773 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -6.947 3.087 2.090 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.460 -0.547 -0.843 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.832 0.768 2.866 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.586 -1.050 1.401 1.00 0.00 H new ATOM 841 N GLU A 54 -10.052 5.248 1.533 1.00 0.00 N ATOM 842 CA GLU A 54 -10.969 5.176 2.677 1.00 0.00 C ATOM 843 C GLU A 54 -12.396 5.330 2.211 1.00 0.00 C ATOM 844 O GLU A 54 -13.263 4.600 2.624 1.00 0.00 O ATOM 845 CB GLU A 54 -10.695 6.247 3.725 1.00 0.00 C ATOM 846 CG GLU A 54 -9.328 6.204 4.359 1.00 0.00 C ATOM 847 CD GLU A 54 -9.190 7.247 5.427 1.00 0.00 C ATOM 848 OE1 GLU A 54 -9.453 8.430 5.147 1.00 0.00 O ATOM 849 OE2 GLU A 54 -8.819 6.899 6.568 1.00 0.00 O1- ATOM 0 H GLU A 54 -9.359 5.994 1.590 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.808 4.200 3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -10.831 7.225 3.263 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -11.444 6.159 4.512 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.154 5.217 4.787 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.566 6.359 3.596 1.00 0.00 H new ATOM 856 N ARG A 55 -12.613 6.237 1.284 1.00 0.00 N ATOM 857 CA ARG A 55 -13.965 6.521 0.779 1.00 0.00 C ATOM 858 C ARG A 55 -14.563 5.324 0.037 1.00 0.00 C ATOM 859 O ARG A 55 -15.786 5.196 -0.072 1.00 0.00 O ATOM 860 CB ARG A 55 -13.986 7.779 -0.088 1.00 0.00 C ATOM 861 CG ARG A 55 -14.081 9.128 0.666 1.00 0.00 C ATOM 862 CD ARG A 55 -13.041 9.280 1.771 1.00 0.00 C ATOM 863 NE ARG A 55 -12.968 10.641 2.315 1.00 0.00 N ATOM 864 CZ ARG A 55 -12.018 11.085 3.167 1.00 0.00 C ATOM 865 NH1 ARG A 55 -11.160 10.239 3.727 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -11.952 12.373 3.469 1.00 0.00 N ATOM 0 H ARG A 55 -11.878 6.799 0.855 1.00 0.00 H new ATOM 0 HA ARG A 55 -14.596 6.707 1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.082 7.790 -0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.831 7.709 -0.773 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.964 9.943 -0.048 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.077 9.224 1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.274 8.585 2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.063 8.999 1.381 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.690 11.302 2.028 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.214 9.243 3.515 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.447 10.586 4.369 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.618 13.028 3.059 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.236 12.710 4.112 1.00 0.00 H new ATOM 880 N HIS A 56 -13.708 4.469 -0.456 1.00 0.00 N ATOM 881 CA HIS A 56 -14.122 3.237 -1.084 1.00 0.00 C ATOM 882 C HIS A 56 -14.365 2.181 -0.016 1.00 0.00 C ATOM 883 O HIS A 56 -15.429 1.609 0.063 1.00 0.00 O ATOM 884 CB HIS A 56 -13.039 2.772 -2.095 1.00 0.00 C ATOM 885 CG HIS A 56 -13.172 1.345 -2.607 1.00 0.00 C ATOM 886 ND1 HIS A 56 -14.128 0.919 -3.497 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.403 0.252 -2.335 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.923 -0.392 -3.724 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.881 -0.849 -3.046 1.00 0.00 N ATOM 0 H HIS A 56 -12.697 4.606 -0.435 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.051 3.395 -1.632 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.056 3.447 -2.951 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.062 2.878 -1.624 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.862 1.493 -3.912 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.552 0.241 -1.670 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -14.533 -0.997 -4.378 1.00 0.00 H new ATOM 897 N VAL A 57 -13.409 2.038 0.866 1.00 0.00 N ATOM 898 CA VAL A 57 -13.380 0.954 1.847 1.00 0.00 C ATOM 899 C VAL A 57 -14.444 1.129 2.902 1.00 0.00 C ATOM 900 O VAL A 57 -15.091 0.164 3.325 1.00 0.00 O ATOM 901 CB VAL A 57 -11.979 0.863 2.499 1.00 0.00 C ATOM 902 CG1 VAL A 57 -11.919 -0.190 3.580 1.00 0.00 C ATOM 903 CG2 VAL A 57 -10.980 0.544 1.448 1.00 0.00 C ATOM 0 H VAL A 57 -12.613 2.673 0.934 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.590 0.022 1.322 1.00 0.00 H new ATOM 0 HB VAL A 57 -11.762 1.824 2.965 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.917 -0.216 4.007 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -12.640 0.049 4.361 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -12.157 -1.164 3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.989 0.477 1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.233 -0.409 0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -10.984 1.329 0.692 1.00 0.00 H new ATOM 913 N GLN A 58 -14.673 2.356 3.272 1.00 0.00 N ATOM 914 CA GLN A 58 -15.631 2.680 4.291 1.00 0.00 C ATOM 915 C GLN A 58 -17.064 2.342 3.918 1.00 0.00 C ATOM 916 O GLN A 58 -17.891 2.237 4.788 1.00 0.00 O ATOM 917 CB GLN A 58 -15.483 4.115 4.752 1.00 0.00 C ATOM 918 CG GLN A 58 -14.244 4.352 5.605 1.00 0.00 C ATOM 919 CD GLN A 58 -14.211 3.473 6.846 1.00 0.00 C ATOM 920 OE1 GLN A 58 -14.710 3.851 7.900 1.00 0.00 O ATOM 921 NE2 GLN A 58 -13.608 2.313 6.742 1.00 0.00 N ATOM 0 H GLN A 58 -14.198 3.165 2.873 1.00 0.00 H new ATOM 0 HA GLN A 58 -15.399 2.032 5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -15.444 4.767 3.879 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -16.367 4.398 5.323 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -13.353 4.162 5.006 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -14.209 5.399 5.905 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.203 2.027 5.851 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -13.544 1.697 7.552 1.00 0.00 H new