USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 358 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 29 CYS SG : rot -44:sc= -55.4! USER MOD Set 1.2: A 33 TYR OH : rot -58:sc= -6.31! USER MOD Set 1.3: A 53 CYS SG : rot -59:sc= -53! USER MOD Set 1.4: A 56 CYS SG : rot 20:sc= -46.1! USER MOD Set 2.1: A 11 CYS SG : rot 143:sc= -45.3! USER MOD Set 2.2: A 13 CYS SG : rot -74:sc= -37.9! USER MOD Set 2.3: A 15 THR OG1 : rot -76:sc= 0.594 USER MOD Set 2.4: A 23 TYR OH : rot 170:sc= -2.08! USER MOD Set 2.5: A 34 HIS : no HE2:sc= -22.5! C(o=-1.5e+02!,f=-2.2e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 126:sc= -46.6! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.292 (180deg=-1.16) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.183 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.467 K(o=-0.47,f=-1.6!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= -8.39! USER MOD Single : A 51 TYR OH : rot -35:sc= -2.38! USER MOD Single : A 55 GLN : amide:sc= -1.27 K(o=-1.3,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.378 10.195 6.563 1.00 16.66 N ATOM 110 CA LEU A 9 -3.957 8.954 6.073 1.00 16.66 C ATOM 111 C LEU A 9 -2.859 8.043 5.507 1.00 16.66 C ATOM 112 O LEU A 9 -1.693 8.431 5.483 1.00 16.66 O ATOM 113 CB LEU A 9 -5.014 9.283 5.015 1.00 25.00 C ATOM 114 CG LEU A 9 -4.393 9.876 3.744 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.359 10.953 4.081 1.00 50.00 C ATOM 116 CD2 LEU A 9 -3.734 8.765 2.934 1.00 50.00 C ATOM 0 HA LEU A 9 -4.436 8.417 6.891 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -5.565 8.378 4.760 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.734 9.989 5.430 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.187 10.341 3.159 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -2.937 11.354 3.159 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.839 11.756 4.639 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -2.563 10.517 4.685 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -3.293 9.186 2.031 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.955 8.292 3.532 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -4.483 8.022 2.660 1.00 50.00 H new ATOM 128 N TYR A 10 -3.207 6.823 5.074 1.00 25.00 N ATOM 129 CA TYR A 10 -2.189 5.909 4.554 1.00 25.00 C ATOM 130 C TYR A 10 -2.133 5.942 3.025 1.00 25.00 C ATOM 131 O TYR A 10 -1.193 6.477 2.437 1.00 25.00 O ATOM 132 CB TYR A 10 -2.514 4.504 5.050 1.00 25.00 C ATOM 133 CG TYR A 10 -2.961 4.609 6.489 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.270 5.005 6.781 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.065 4.338 7.526 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.685 5.125 8.114 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.477 4.460 8.859 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.787 4.853 9.153 1.00 25.00 C ATOM 139 OH TYR A 10 -4.196 4.975 10.466 1.00 25.00 O ATOM 0 H TYR A 10 -4.159 6.456 5.074 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.207 6.219 4.913 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.298 4.056 4.439 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.639 3.859 4.969 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.961 5.218 5.979 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.054 4.034 7.300 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.697 5.427 8.340 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.783 4.251 9.660 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.452 4.749 11.063 1.00 25.00 H new ATOM 149 N CYS A 11 -3.142 5.361 2.396 1.00 16.66 N ATOM 150 CA CYS A 11 -3.225 5.310 0.940 1.00 16.66 C ATOM 151 C CYS A 11 -2.750 6.607 0.307 1.00 16.66 C ATOM 152 O CYS A 11 -3.395 7.644 0.424 1.00 16.66 O ATOM 153 CB CYS A 11 -4.674 5.032 0.534 1.00 16.66 C ATOM 154 SG CYS A 11 -4.952 5.375 -1.249 1.00 16.66 S ATOM 0 H CYS A 11 -3.924 4.913 2.874 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.573 4.512 0.584 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.920 3.992 0.748 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.345 5.648 1.133 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.770 4.491 -1.738 1.00 16.66 H new ATOM 159 N ILE A 12 -1.619 6.526 -0.385 1.00 16.66 N ATOM 160 CA ILE A 12 -1.050 7.683 -1.062 1.00 16.66 C ATOM 161 C ILE A 12 -2.134 8.391 -1.868 1.00 16.66 C ATOM 162 O ILE A 12 -1.932 9.481 -2.402 1.00 16.66 O ATOM 163 CB ILE A 12 0.079 7.207 -1.987 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.521 6.576 -3.256 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.917 6.155 -1.248 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.599 6.112 -4.189 1.00 50.00 C ATOM 0 H ILE A 12 -1.078 5.668 -0.491 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.649 8.385 -0.331 1.00 16.66 H new ATOM 0 HB ILE A 12 0.704 8.055 -2.267 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.155 5.731 -2.987 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.155 7.300 -3.767 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.722 5.810 -1.897 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.341 6.596 -0.346 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.283 5.311 -0.976 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.166 5.667 -5.084 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.215 6.966 -4.470 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.215 5.372 -3.678 1.00 50.00 H new ATOM 178 N CYS A 13 -3.283 7.737 -1.946 1.00 16.66 N ATOM 179 CA CYS A 13 -4.428 8.249 -2.675 1.00 16.66 C ATOM 180 C CYS A 13 -5.252 9.179 -1.785 1.00 16.66 C ATOM 181 O CYS A 13 -6.469 9.289 -1.935 1.00 16.66 O ATOM 182 CB CYS A 13 -5.282 7.067 -3.156 1.00 16.66 C ATOM 183 SG CYS A 13 -5.035 5.626 -2.037 1.00 16.66 S ATOM 0 H CYS A 13 -3.446 6.833 -1.503 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.086 8.823 -3.536 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.335 7.350 -3.173 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.007 6.799 -4.176 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.869 5.097 -2.262 1.00 16.66 H new ATOM 188 N LYS A 14 -4.570 9.849 -0.861 1.00 16.66 N ATOM 189 CA LYS A 14 -5.219 10.781 0.060 1.00 16.66 C ATOM 190 C LYS A 14 -6.529 10.222 0.618 1.00 16.66 C ATOM 191 O LYS A 14 -7.587 10.833 0.469 1.00 16.66 O ATOM 192 CB LYS A 14 -5.468 12.139 -0.615 1.00 25.00 C ATOM 193 CG LYS A 14 -6.276 11.971 -1.907 1.00 25.00 C ATOM 194 CD LYS A 14 -6.535 13.349 -2.522 1.00 25.00 C ATOM 195 CE LYS A 14 -7.408 13.204 -3.772 1.00 25.00 C ATOM 196 NZ LYS A 14 -8.465 12.182 -3.532 1.00 25.00 N ATOM 0 H LYS A 14 -3.562 9.764 -0.729 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.536 10.923 0.897 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.003 12.797 0.070 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -4.515 12.618 -0.838 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -5.732 11.342 -2.611 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -7.221 11.470 -1.697 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -7.029 13.995 -1.796 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -5.589 13.825 -2.781 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -7.865 14.162 -4.021 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -6.794 12.913 -4.624 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -9.239 12.317 -4.213 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -8.062 11.231 -3.651 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -8.833 12.284 -2.565 1.00 25.00 H new ATOM 210 N THR A 15 -6.446 9.073 1.287 1.00 25.00 N ATOM 211 CA THR A 15 -7.631 8.461 1.889 1.00 25.00 C ATOM 212 C THR A 15 -7.216 7.535 3.044 1.00 25.00 C ATOM 213 O THR A 15 -6.408 6.628 2.852 1.00 25.00 O ATOM 214 CB THR A 15 -8.405 7.666 0.826 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.644 7.621 -0.372 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.749 8.344 0.544 1.00 50.00 C ATOM 0 H THR A 15 -5.581 8.551 1.425 1.00 25.00 H new ATOM 0 HA THR A 15 -8.276 9.246 2.283 1.00 25.00 H new ATOM 0 HB THR A 15 -8.582 6.655 1.192 1.00 50.00 H new ATOM 0 HG1 THR A 15 -7.708 8.484 -0.833 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.292 7.775 -0.210 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.336 8.383 1.461 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.576 9.357 0.180 1.00 50.00 H new ATOM 224 N PRO A 16 -7.742 7.743 4.232 1.00 50.00 N ATOM 225 CA PRO A 16 -7.401 6.901 5.426 1.00 50.00 C ATOM 226 C PRO A 16 -7.678 5.414 5.217 1.00 50.00 C ATOM 227 O PRO A 16 -8.383 5.023 4.286 1.00 50.00 O ATOM 228 CB PRO A 16 -8.265 7.468 6.552 1.00 50.00 C ATOM 229 CG PRO A 16 -8.704 8.821 6.101 1.00 50.00 C ATOM 230 CD PRO A 16 -8.706 8.802 4.576 1.00 50.00 C ATOM 0 HA PRO A 16 -6.333 6.947 5.641 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.124 6.825 6.745 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -7.699 7.532 7.482 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -9.697 9.052 6.485 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -8.030 9.591 6.477 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.698 8.583 4.181 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -8.405 9.765 4.164 1.00 50.00 H new ATOM 238 N TYR A 17 -7.101 4.594 6.094 1.00 25.00 N ATOM 239 CA TYR A 17 -7.264 3.152 6.014 1.00 25.00 C ATOM 240 C TYR A 17 -8.723 2.770 6.137 1.00 25.00 C ATOM 241 O TYR A 17 -9.491 3.404 6.862 1.00 25.00 O ATOM 242 CB TYR A 17 -6.491 2.465 7.133 1.00 25.00 C ATOM 243 CG TYR A 17 -6.341 0.999 6.818 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.418 0.126 6.997 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.119 0.515 6.341 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.271 -1.232 6.699 1.00 50.00 C ATOM 247 CE2 TYR A 17 -4.972 -0.842 6.048 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.048 -1.716 6.227 1.00 50.00 C ATOM 249 OH TYR A 17 -5.902 -3.059 5.943 1.00 50.00 O ATOM 0 H TYR A 17 -6.516 4.909 6.868 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.881 2.831 5.046 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.509 2.925 7.246 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.014 2.592 8.081 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.362 0.500 7.365 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.289 1.191 6.199 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.103 -1.907 6.834 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.027 -1.216 5.683 1.00 25.00 H new ATOM 0 HH TYR A 17 -4.991 -3.229 5.624 1.00 50.00 H new ATOM 259 N ASP A 18 -9.086 1.722 5.428 1.00 25.00 N ATOM 260 CA ASP A 18 -10.457 1.230 5.450 1.00 25.00 C ATOM 261 C ASP A 18 -10.487 -0.297 5.427 1.00 25.00 C ATOM 262 O ASP A 18 -10.136 -0.915 4.424 1.00 25.00 O ATOM 263 CB ASP A 18 -11.211 1.786 4.246 1.00 50.00 C ATOM 264 CG ASP A 18 -11.547 3.257 4.466 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.387 3.725 5.580 1.00 50.00 O ATOM 266 OD2 ASP A 18 -11.961 3.898 3.513 1.00 50.00 O ATOM 0 H ASP A 18 -8.455 1.191 4.828 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.937 1.564 6.370 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.606 1.675 3.346 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.127 1.217 4.087 1.00 50.00 H new ATOM 271 N GLU A 19 -10.917 -0.899 6.531 1.00 25.00 N ATOM 272 CA GLU A 19 -10.991 -2.356 6.619 1.00 25.00 C ATOM 273 C GLU A 19 -11.797 -2.919 5.456 1.00 25.00 C ATOM 274 O GLU A 19 -11.634 -4.078 5.076 1.00 25.00 O ATOM 275 CB GLU A 19 -11.639 -2.769 7.940 1.00 50.00 C ATOM 276 CG GLU A 19 -10.769 -2.297 9.106 1.00 50.00 C ATOM 277 CD GLU A 19 -11.371 -2.767 10.425 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.482 -3.270 10.401 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.712 -2.618 11.441 1.00 50.00 O ATOM 0 H GLU A 19 -11.218 -0.407 7.372 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.978 -2.756 6.574 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.636 -2.337 8.019 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.757 -3.852 7.976 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.757 -2.688 8.998 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.693 -1.210 9.098 1.00 50.00 H new ATOM 286 N SER A 20 -12.641 -2.078 4.878 1.00 50.00 N ATOM 287 CA SER A 20 -13.445 -2.489 3.732 1.00 50.00 C ATOM 288 C SER A 20 -12.515 -2.629 2.546 1.00 50.00 C ATOM 289 O SER A 20 -12.711 -3.450 1.650 1.00 50.00 O ATOM 290 CB SER A 20 -14.523 -1.445 3.433 1.00 50.00 C ATOM 291 OG SER A 20 -15.295 -1.220 4.605 1.00 50.00 O ATOM 0 H SER A 20 -12.788 -1.114 5.179 1.00 50.00 H new ATOM 0 HA SER A 20 -13.945 -3.434 3.942 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.062 -0.514 3.102 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.164 -1.789 2.622 1.00 50.00 H new ATOM 0 HG SER A 20 -15.986 -0.550 4.418 1.00 50.00 H new ATOM 297 N LYS A 21 -11.482 -1.810 2.597 1.00 16.66 N ATOM 298 CA LYS A 21 -10.444 -1.777 1.595 1.00 16.66 C ATOM 299 C LYS A 21 -9.260 -2.546 2.124 1.00 16.66 C ATOM 300 O LYS A 21 -9.041 -2.604 3.332 1.00 16.66 O ATOM 301 CB LYS A 21 -10.084 -0.322 1.334 1.00 16.66 C ATOM 302 CG LYS A 21 -9.810 -0.121 -0.158 1.00 16.66 C ATOM 303 CD LYS A 21 -10.297 1.270 -0.608 1.00 25.00 C ATOM 304 CE LYS A 21 -11.700 1.152 -1.209 1.00 50.00 C ATOM 305 NZ LYS A 21 -12.189 2.504 -1.600 1.00 50.00 N ATOM 0 H LYS A 21 -11.342 -1.138 3.352 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.768 -2.231 0.659 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.898 0.328 1.655 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.205 -0.044 1.916 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -8.743 -0.222 -0.356 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -10.316 -0.895 -0.735 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -10.310 1.954 0.240 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -9.609 1.687 -1.343 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -11.680 0.495 -2.079 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -12.380 0.703 -0.486 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -13.142 2.424 -2.008 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -12.222 3.117 -0.761 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -11.544 2.916 -2.304 1.00 50.00 H new ATOM 319 N PHE A 22 -8.508 -3.157 1.238 1.00 16.66 N ATOM 320 CA PHE A 22 -7.364 -3.923 1.672 1.00 16.66 C ATOM 321 C PHE A 22 -6.095 -3.217 1.302 1.00 16.66 C ATOM 322 O PHE A 22 -6.052 -2.440 0.349 1.00 16.66 O ATOM 323 CB PHE A 22 -7.373 -5.287 1.066 1.00 16.66 C ATOM 324 CG PHE A 22 -7.232 -5.124 -0.402 1.00 16.66 C ATOM 325 CD1 PHE A 22 -5.967 -4.950 -0.951 1.00 16.66 C ATOM 326 CD2 PHE A 22 -8.366 -5.093 -1.204 1.00 16.66 C ATOM 327 CE1 PHE A 22 -5.828 -4.754 -2.316 1.00 16.66 C ATOM 328 CE2 PHE A 22 -8.237 -4.889 -2.570 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.966 -4.720 -3.134 1.00 16.66 C ATOM 0 H PHE A 22 -8.663 -3.140 0.230 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.419 -4.023 2.756 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.557 -5.889 1.465 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.300 -5.807 1.307 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -5.094 -4.967 -0.315 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -9.344 -5.227 -0.766 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -4.846 -4.628 -2.748 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -9.115 -4.861 -3.198 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.863 -4.564 -4.198 1.00 16.66 H new ATOM 339 N TYR A 23 -5.073 -3.460 2.091 1.00 16.66 N ATOM 340 CA TYR A 23 -3.814 -2.800 1.880 1.00 16.66 C ATOM 341 C TYR A 23 -2.646 -3.736 1.774 1.00 16.66 C ATOM 342 O TYR A 23 -2.681 -4.903 2.164 1.00 16.66 O ATOM 343 CB TYR A 23 -3.562 -1.849 3.033 1.00 16.66 C ATOM 344 CG TYR A 23 -4.739 -0.921 3.106 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.984 -1.401 3.496 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.589 0.411 2.752 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.075 -0.543 3.534 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.671 1.275 2.787 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.926 0.802 3.180 1.00 50.00 C ATOM 350 OH TYR A 23 -8.009 1.657 3.227 1.00 50.00 O ATOM 0 H TYR A 23 -5.093 -4.107 2.879 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.892 -2.280 0.925 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.447 -2.399 3.967 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.640 -1.290 2.876 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.102 -2.439 3.769 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.620 0.778 2.446 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.042 -0.915 3.838 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.545 2.312 2.511 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.703 2.580 3.107 1.00 50.00 H new ATOM 360 N ILE A 24 -1.600 -3.132 1.287 1.00 16.66 N ATOM 361 CA ILE A 24 -0.311 -3.767 1.134 1.00 16.66 C ATOM 362 C ILE A 24 0.668 -2.856 1.842 1.00 16.66 C ATOM 363 O ILE A 24 0.759 -1.669 1.531 1.00 16.66 O ATOM 364 CB ILE A 24 0.058 -3.946 -0.345 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.011 -2.603 -1.093 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.897 -4.951 -0.995 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.343 -1.886 -0.833 1.00 16.66 C ATOM 0 H ILE A 24 -1.614 -2.161 0.976 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.306 -4.771 1.557 1.00 16.66 H new ATOM 0 HB ILE A 24 1.080 -4.320 -0.405 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.815 -1.966 -0.777 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.109 -2.774 -2.163 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.633 -5.077 -2.045 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.819 -5.910 -0.484 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.920 -4.582 -0.919 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.359 -0.941 -1.376 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.167 -2.514 -1.173 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.450 -1.693 0.234 1.00 16.66 H new ATOM 379 N GLY A 25 1.320 -3.374 2.863 1.00 16.66 N ATOM 380 CA GLY A 25 2.186 -2.539 3.669 1.00 16.66 C ATOM 381 C GLY A 25 3.589 -2.331 3.124 1.00 16.66 C ATOM 382 O GLY A 25 4.337 -3.277 2.873 1.00 16.66 O ATOM 0 H GLY A 25 1.269 -4.351 3.151 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.713 -1.564 3.788 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.263 -2.979 4.663 1.00 16.66 H new ATOM 386 N CYS A 26 3.943 -1.054 3.023 1.00 16.66 N ATOM 387 CA CYS A 26 5.258 -0.630 2.604 1.00 16.66 C ATOM 388 C CYS A 26 6.286 -1.428 3.403 1.00 16.66 C ATOM 389 O CYS A 26 6.452 -1.200 4.601 1.00 16.66 O ATOM 390 CB CYS A 26 5.371 0.866 2.963 1.00 16.66 C ATOM 391 SG CYS A 26 6.404 1.809 1.759 1.00 16.66 S ATOM 0 H CYS A 26 3.311 -0.281 3.234 1.00 16.66 H new ATOM 0 HA CYS A 26 5.425 -0.786 1.538 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.373 1.303 3.001 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.800 0.965 3.960 1.00 16.66 H new ATOM 396 N ASP A 27 6.956 -2.372 2.761 1.00 16.66 N ATOM 397 CA ASP A 27 7.934 -3.183 3.473 1.00 16.66 C ATOM 398 C ASP A 27 8.906 -2.299 4.234 1.00 16.66 C ATOM 399 O ASP A 27 9.330 -2.641 5.339 1.00 16.66 O ATOM 400 CB ASP A 27 8.709 -4.079 2.504 1.00 25.00 C ATOM 401 CG ASP A 27 7.843 -5.258 2.075 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.726 -5.353 2.556 1.00 25.00 O ATOM 403 OD2 ASP A 27 8.311 -6.053 1.276 1.00 25.00 O ATOM 0 H ASP A 27 6.846 -2.593 1.771 1.00 16.66 H new ATOM 0 HA ASP A 27 7.393 -3.813 4.179 1.00 16.66 H new ATOM 0 HB2 ASP A 27 9.014 -3.504 1.629 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.620 -4.441 2.981 1.00 25.00 H new ATOM 408 N ARG A 28 9.266 -1.168 3.639 1.00 16.66 N ATOM 409 CA ARG A 28 10.204 -0.257 4.278 1.00 16.66 C ATOM 410 C ARG A 28 9.550 1.077 4.644 1.00 16.66 C ATOM 411 O ARG A 28 10.124 1.842 5.416 1.00 16.66 O ATOM 412 CB ARG A 28 11.430 -0.059 3.358 1.00 16.66 C ATOM 413 CG ARG A 28 11.513 1.377 2.788 1.00 16.66 C ATOM 414 CD ARG A 28 12.609 2.177 3.502 1.00 50.00 C ATOM 415 NE ARG A 28 12.086 2.787 4.718 1.00 50.00 N ATOM 416 CZ ARG A 28 12.873 3.479 5.535 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.141 3.615 5.261 1.00 50.00 N ATOM 418 NH2 ARG A 28 12.375 4.024 6.613 1.00 50.00 N ATOM 0 H ARG A 28 8.927 -0.863 2.726 1.00 16.66 H new ATOM 0 HA ARG A 28 10.534 -0.699 5.218 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.340 -0.278 3.917 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.382 -0.772 2.535 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.721 1.338 1.719 1.00 16.66 H new ATOM 0 HG3 ARG A 28 10.552 1.878 2.908 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.445 1.521 3.747 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.995 2.950 2.837 1.00 50.00 H new ATOM 0 HE ARG A 28 11.098 2.681 4.946 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.529 3.190 4.419 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.744 4.146 5.889 1.00 50.00 H new ATOM 0 HH21 ARG A 28 11.383 3.918 6.827 1.00 50.00 H new ATOM 0 HH22 ARG A 28 12.978 4.555 7.241 1.00 50.00 H new ATOM 432 N CYS A 29 8.359 1.378 4.102 1.00 16.66 N ATOM 433 CA CYS A 29 7.726 2.647 4.425 1.00 16.66 C ATOM 434 C CYS A 29 6.594 2.477 5.440 1.00 16.66 C ATOM 435 O CYS A 29 5.794 3.389 5.649 1.00 16.66 O ATOM 436 CB CYS A 29 7.211 3.331 3.160 1.00 16.66 C ATOM 437 SG CYS A 29 6.933 2.121 1.766 1.00 16.66 S ATOM 0 H CYS A 29 7.838 0.779 3.462 1.00 16.66 H new ATOM 0 HA CYS A 29 8.485 3.281 4.883 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.277 3.847 3.383 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.926 4.090 2.843 1.00 16.66 H new ATOM 0 HG CYS A 29 7.938 1.299 1.698 1.00 16.66 H new ATOM 442 N GLN A 30 6.552 1.312 6.077 1.00 16.66 N ATOM 443 CA GLN A 30 5.544 1.016 7.097 1.00 16.66 C ATOM 444 C GLN A 30 4.218 1.743 6.853 1.00 16.66 C ATOM 445 O GLN A 30 3.663 2.347 7.772 1.00 16.66 O ATOM 446 CB GLN A 30 6.095 1.396 8.473 1.00 16.66 C ATOM 447 CG GLN A 30 6.300 2.913 8.575 1.00 16.66 C ATOM 448 CD GLN A 30 7.224 3.239 9.740 1.00 16.66 C ATOM 449 OE1 GLN A 30 6.891 2.974 10.895 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.377 3.802 9.500 1.00 16.66 N ATOM 0 H GLN A 30 7.208 0.550 5.905 1.00 16.66 H new ATOM 0 HA GLN A 30 5.333 -0.052 7.047 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.407 1.064 9.250 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.042 0.884 8.645 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.725 3.294 7.646 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.339 3.409 8.713 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.649 4.020 8.541 1.00 16.66 H new ATOM 0 HE22 GLN A 30 9.006 4.024 10.271 1.00 16.66 H new ATOM 459 N ASN A 31 3.701 1.677 5.629 1.00 16.66 N ATOM 460 CA ASN A 31 2.432 2.329 5.312 1.00 16.66 C ATOM 461 C ASN A 31 1.522 1.361 4.560 1.00 16.66 C ATOM 462 O ASN A 31 1.977 0.317 4.108 1.00 16.66 O ATOM 463 CB ASN A 31 2.700 3.576 4.478 1.00 16.66 C ATOM 464 CG ASN A 31 1.811 4.727 4.940 1.00 16.66 C ATOM 465 OD1 ASN A 31 1.185 5.398 4.119 1.00 50.00 O ATOM 466 ND2 ASN A 31 1.721 4.997 6.214 1.00 50.00 N ATOM 0 H ASN A 31 4.135 1.185 4.848 1.00 16.66 H new ATOM 0 HA ASN A 31 1.930 2.622 6.234 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.749 3.861 4.565 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.513 3.364 3.425 1.00 16.66 H new ATOM 0 HD21 ASN A 31 1.131 5.766 6.532 1.00 50.00 H new ATOM 0 HD22 ASN A 31 2.241 4.439 6.892 1.00 50.00 H new ATOM 473 N TRP A 32 0.236 1.695 4.447 1.00 16.66 N ATOM 474 CA TRP A 32 -0.716 0.808 3.765 1.00 16.66 C ATOM 475 C TRP A 32 -1.613 1.589 2.808 1.00 16.66 C ATOM 476 O TRP A 32 -2.197 2.601 3.185 1.00 16.66 O ATOM 477 CB TRP A 32 -1.572 0.108 4.829 1.00 16.66 C ATOM 478 CG TRP A 32 -0.995 0.490 6.104 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.400 1.476 6.903 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.161 -0.069 6.674 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.524 1.562 7.967 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.467 0.610 7.855 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.962 -1.111 6.256 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.568 0.259 8.599 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.064 -1.476 6.988 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.372 -0.789 8.157 1.00 16.66 C ATOM 0 H TRP A 32 -0.169 2.558 4.811 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.164 0.076 3.176 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.614 0.419 4.761 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.553 -0.974 4.698 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.266 2.102 6.745 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.600 2.236 8.729 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.721 -1.643 5.347 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.806 0.787 9.511 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.689 -2.293 6.658 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.244 -1.071 8.728 1.00 16.66 H new ATOM 497 N TYR A 33 -1.737 1.108 1.572 1.00 16.66 N ATOM 498 CA TYR A 33 -2.592 1.774 0.583 1.00 16.66 C ATOM 499 C TYR A 33 -3.534 0.775 -0.089 1.00 16.66 C ATOM 500 O TYR A 33 -3.139 -0.362 -0.348 1.00 16.66 O ATOM 501 CB TYR A 33 -1.721 2.402 -0.513 1.00 16.66 C ATOM 502 CG TYR A 33 -0.318 2.584 -0.003 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.045 3.743 0.693 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.622 1.578 -0.226 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.348 3.892 1.163 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.923 1.723 0.246 1.00 16.66 C ATOM 507 CZ TYR A 33 2.288 2.887 0.945 1.00 50.00 C ATOM 508 OH TYR A 33 3.568 3.045 1.431 1.00 50.00 O ATOM 0 H TYR A 33 -1.264 0.271 1.232 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.173 2.534 1.105 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.717 1.765 -1.397 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.136 3.364 -0.815 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.684 4.521 0.865 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.340 0.686 -0.765 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.630 4.788 1.697 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.651 0.943 0.076 1.00 16.66 H new ATOM 0 HH TYR A 33 3.961 3.862 1.059 1.00 50.00 H new ATOM 518 N HIS A 34 -4.764 1.197 -0.421 1.00 16.66 N ATOM 519 CA HIS A 34 -5.653 0.310 -1.126 1.00 16.66 C ATOM 520 C HIS A 34 -4.889 -0.205 -2.334 1.00 16.66 C ATOM 521 O HIS A 34 -4.095 0.531 -2.933 1.00 16.66 O ATOM 522 CB HIS A 34 -6.906 1.054 -1.604 1.00 16.66 C ATOM 523 CG HIS A 34 -7.185 2.235 -0.710 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.815 3.536 -1.043 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.863 2.335 0.476 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.296 4.344 -0.077 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.936 3.664 0.871 1.00 16.66 N ATOM 0 H HIS A 34 -5.142 2.121 -0.213 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.975 -0.499 -0.471 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.767 1.391 -2.631 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.761 0.378 -1.603 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.281 3.823 -1.863 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.280 1.502 1.023 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.176 5.417 -0.073 1.00 16.66 H new ATOM 536 N GLY A 35 -5.094 -1.452 -2.681 1.00 16.66 N ATOM 537 CA GLY A 35 -4.371 -2.005 -3.805 1.00 16.66 C ATOM 538 C GLY A 35 -4.305 -1.023 -4.961 1.00 16.66 C ATOM 539 O GLY A 35 -3.222 -0.622 -5.384 1.00 16.66 O ATOM 0 H GLY A 35 -5.738 -2.092 -2.216 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.361 -2.271 -3.494 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.856 -2.924 -4.134 1.00 16.66 H new ATOM 543 N ARG A 36 -5.459 -0.636 -5.470 1.00 16.66 N ATOM 544 CA ARG A 36 -5.500 0.301 -6.575 1.00 16.66 C ATOM 545 C ARG A 36 -5.052 1.671 -6.122 1.00 16.66 C ATOM 546 O ARG A 36 -4.695 2.517 -6.941 1.00 16.66 O ATOM 547 CB ARG A 36 -6.903 0.365 -7.186 1.00 16.66 C ATOM 548 CG ARG A 36 -7.929 0.742 -6.106 1.00 16.66 C ATOM 549 CD ARG A 36 -7.927 2.260 -5.872 1.00 50.00 C ATOM 550 NE ARG A 36 -9.272 2.720 -5.545 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.616 3.996 -5.693 1.00 50.00 C ATOM 552 NH1 ARG A 36 -8.743 4.858 -6.137 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.824 4.386 -5.394 1.00 50.00 N ATOM 0 H ARG A 36 -6.371 -0.952 -5.140 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.813 -0.050 -7.345 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -6.925 1.099 -7.992 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.162 -0.599 -7.625 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -8.923 0.416 -6.411 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.695 0.224 -5.176 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.242 2.510 -5.062 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.566 2.773 -6.764 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.960 2.052 -5.197 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.798 4.553 -6.370 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.005 5.837 -6.251 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.506 3.712 -5.046 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.087 5.365 -5.508 1.00 50.00 H new ATOM 567 N CYS A 37 -5.069 1.896 -4.818 1.00 16.66 N ATOM 568 CA CYS A 37 -4.655 3.184 -4.309 1.00 16.66 C ATOM 569 C CYS A 37 -3.313 3.544 -4.921 1.00 16.66 C ATOM 570 O CYS A 37 -3.001 4.718 -5.122 1.00 16.66 O ATOM 571 CB CYS A 37 -4.533 3.152 -2.785 1.00 16.66 C ATOM 572 SG CYS A 37 -4.869 4.816 -2.096 1.00 16.66 S ATOM 0 H CYS A 37 -5.358 1.219 -4.112 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.404 3.930 -4.576 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.235 2.429 -2.371 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.533 2.826 -2.498 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.796 4.731 -1.189 1.00 16.66 H new ATOM 577 N VAL A 38 -2.522 2.512 -5.212 1.00 16.66 N ATOM 578 CA VAL A 38 -1.203 2.719 -5.801 1.00 16.66 C ATOM 579 C VAL A 38 -1.106 2.103 -7.197 1.00 16.66 C ATOM 580 O VAL A 38 -0.047 2.135 -7.823 1.00 16.66 O ATOM 581 CB VAL A 38 -0.134 2.143 -4.873 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.389 2.667 -3.468 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.206 0.618 -4.844 1.00 16.66 C ATOM 0 H VAL A 38 -2.769 1.535 -5.051 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.039 3.791 -5.915 1.00 16.66 H new ATOM 0 HB VAL A 38 0.850 2.442 -5.234 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.364 2.268 -2.788 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.335 3.756 -3.470 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.379 2.354 -3.137 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.564 0.230 -4.177 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.187 0.307 -4.485 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.046 0.227 -5.849 1.00 16.66 H new ATOM 593 N GLY A 39 -2.220 1.565 -7.693 1.00 16.66 N ATOM 594 CA GLY A 39 -2.238 0.975 -9.030 1.00 16.66 C ATOM 595 C GLY A 39 -1.713 -0.451 -9.013 1.00 16.66 C ATOM 596 O GLY A 39 -0.884 -0.824 -9.844 1.00 16.66 O ATOM 0 H GLY A 39 -3.110 1.526 -7.197 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.256 0.985 -9.420 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.632 1.580 -9.705 1.00 16.66 H new ATOM 600 N ILE A 40 -2.180 -1.243 -8.053 1.00 16.66 N ATOM 601 CA ILE A 40 -1.727 -2.624 -7.931 1.00 16.66 C ATOM 602 C ILE A 40 -2.873 -3.612 -8.083 1.00 16.66 C ATOM 603 O ILE A 40 -4.046 -3.241 -8.047 1.00 16.66 O ATOM 604 CB ILE A 40 -1.059 -2.831 -6.570 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.058 -3.849 -6.711 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.068 -3.342 -5.533 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.690 -4.086 -5.345 1.00 16.66 C ATOM 0 H ILE A 40 -2.865 -0.956 -7.354 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.013 -2.808 -8.734 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.664 -1.873 -6.232 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.333 -4.784 -7.112 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.808 -3.489 -7.415 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.567 -3.480 -4.575 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.873 -2.616 -5.420 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.482 -4.293 -5.867 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.494 -4.816 -5.438 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.094 -3.148 -4.963 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.065 -4.463 -4.655 1.00 16.66 H new ATOM 619 N LEU A 41 -2.510 -4.876 -8.238 1.00 16.66 N ATOM 620 CA LEU A 41 -3.491 -5.932 -8.379 1.00 16.66 C ATOM 621 C LEU A 41 -4.248 -6.140 -7.073 1.00 16.66 C ATOM 622 O LEU A 41 -3.822 -5.694 -6.010 1.00 16.66 O ATOM 623 CB LEU A 41 -2.837 -7.236 -8.808 1.00 25.00 C ATOM 624 CG LEU A 41 -1.967 -7.007 -10.048 1.00 25.00 C ATOM 625 CD1 LEU A 41 -1.400 -8.347 -10.524 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.813 -6.386 -11.166 1.00 50.00 C ATOM 0 H LEU A 41 -1.541 -5.192 -8.269 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.195 -5.627 -9.154 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.228 -7.631 -7.995 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.602 -7.982 -9.024 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.150 -6.331 -9.796 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.780 -8.187 -11.406 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.796 -8.789 -9.732 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.220 -9.021 -10.773 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.191 -6.225 -12.046 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.632 -7.059 -11.419 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.218 -5.432 -10.828 1.00 50.00 H new ATOM 638 N GLN A 42 -5.363 -6.838 -7.167 1.00 16.66 N ATOM 639 CA GLN A 42 -6.180 -7.133 -6.005 1.00 16.66 C ATOM 640 C GLN A 42 -5.552 -8.286 -5.316 1.00 16.66 C ATOM 641 O GLN A 42 -5.385 -8.322 -4.099 1.00 16.66 O ATOM 642 CB GLN A 42 -7.590 -7.501 -6.441 1.00 16.66 C ATOM 643 CG GLN A 42 -8.198 -6.304 -7.148 1.00 16.66 C ATOM 644 CD GLN A 42 -9.488 -6.710 -7.846 1.00 25.00 C ATOM 645 OE1 GLN A 42 -10.580 -6.437 -7.351 1.00 25.00 O ATOM 646 NE2 GLN A 42 -9.419 -7.357 -8.978 1.00 25.00 N ATOM 0 H GLN A 42 -5.726 -7.214 -8.043 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.243 -6.268 -5.345 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.569 -8.364 -7.106 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.194 -7.779 -5.577 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.399 -5.510 -6.429 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -7.492 -5.904 -7.876 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -8.510 -7.580 -9.383 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.274 -7.639 -9.457 1.00 25.00 H new ATOM 655 N SER A 43 -5.180 -9.222 -6.150 1.00 16.66 N ATOM 656 CA SER A 43 -4.531 -10.396 -5.692 1.00 16.66 C ATOM 657 C SER A 43 -3.214 -9.979 -5.058 1.00 16.66 C ATOM 658 O SER A 43 -2.859 -10.461 -3.987 1.00 16.66 O ATOM 659 CB SER A 43 -4.338 -11.338 -6.883 1.00 50.00 C ATOM 660 OG SER A 43 -2.997 -11.791 -6.937 1.00 50.00 O ATOM 0 H SER A 43 -5.323 -9.181 -7.159 1.00 16.66 H new ATOM 0 HA SER A 43 -5.116 -10.929 -4.943 1.00 16.66 H new ATOM 0 HB2 SER A 43 -5.014 -12.189 -6.796 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.593 -10.822 -7.809 1.00 50.00 H new ATOM 0 HG SER A 43 -2.886 -12.394 -7.702 1.00 50.00 H new ATOM 666 N GLU A 44 -2.518 -9.026 -5.688 1.00 16.66 N ATOM 667 CA GLU A 44 -1.262 -8.525 -5.129 1.00 16.66 C ATOM 668 C GLU A 44 -1.442 -8.313 -3.638 1.00 16.66 C ATOM 669 O GLU A 44 -0.482 -8.192 -2.893 1.00 16.66 O ATOM 670 CB GLU A 44 -0.820 -7.231 -5.817 1.00 16.66 C ATOM 671 CG GLU A 44 0.034 -7.577 -7.051 1.00 16.66 C ATOM 672 CD GLU A 44 1.504 -7.711 -6.660 1.00 25.00 C ATOM 673 OE1 GLU A 44 1.952 -6.928 -5.841 1.00 50.00 O ATOM 674 OE2 GLU A 44 2.158 -8.596 -7.187 1.00 50.00 O ATOM 0 H GLU A 44 -2.798 -8.594 -6.569 1.00 16.66 H new ATOM 0 HA GLU A 44 -0.475 -9.259 -5.302 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -1.691 -6.648 -6.115 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -0.246 -6.615 -5.125 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.317 -8.509 -7.495 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.078 -6.801 -7.808 1.00 16.66 H new ATOM 681 N ALA A 45 -2.694 -8.278 -3.217 1.00 16.66 N ATOM 682 CA ALA A 45 -3.014 -8.115 -1.815 1.00 16.66 C ATOM 683 C ALA A 45 -2.846 -9.449 -1.066 1.00 16.66 C ATOM 684 O ALA A 45 -2.309 -9.483 0.042 1.00 16.66 O ATOM 685 CB ALA A 45 -4.459 -7.632 -1.689 1.00 25.00 C ATOM 0 H ALA A 45 -3.505 -8.361 -3.830 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.336 -7.384 -1.375 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.710 -7.506 -0.636 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.570 -6.678 -2.205 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.129 -8.367 -2.136 1.00 25.00 H new ATOM 691 N GLU A 46 -3.346 -10.537 -1.666 1.00 16.66 N ATOM 692 CA GLU A 46 -3.288 -11.865 -1.034 1.00 16.66 C ATOM 693 C GLU A 46 -2.005 -12.655 -1.325 1.00 16.66 C ATOM 694 O GLU A 46 -1.366 -13.166 -0.405 1.00 16.66 O ATOM 695 CB GLU A 46 -4.496 -12.691 -1.481 1.00 25.00 C ATOM 696 CG GLU A 46 -5.779 -12.007 -1.010 1.00 25.00 C ATOM 697 CD GLU A 46 -6.991 -12.850 -1.392 1.00 25.00 C ATOM 698 OE1 GLU A 46 -6.814 -13.805 -2.130 1.00 50.00 O ATOM 699 OE2 GLU A 46 -8.077 -12.527 -0.942 1.00 50.00 O ATOM 0 H GLU A 46 -3.793 -10.526 -2.583 1.00 16.66 H new ATOM 0 HA GLU A 46 -3.296 -11.685 0.041 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.501 -12.791 -2.566 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.435 -13.698 -1.069 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.750 -11.866 0.070 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.859 -11.017 -1.459 1.00 25.00 H new ATOM 706 N LEU A 47 -1.659 -12.786 -2.596 1.00 16.66 N ATOM 707 CA LEU A 47 -0.476 -13.555 -2.995 1.00 16.66 C ATOM 708 C LEU A 47 0.773 -12.784 -2.742 1.00 16.66 C ATOM 709 O LEU A 47 1.816 -13.021 -3.351 1.00 16.66 O ATOM 710 CB LEU A 47 -0.555 -14.007 -4.464 1.00 16.66 C ATOM 711 CG LEU A 47 -1.480 -13.091 -5.277 1.00 16.66 C ATOM 712 CD1 LEU A 47 -2.921 -13.165 -4.744 1.00 16.66 C ATOM 713 CD2 LEU A 47 -0.948 -11.644 -5.248 1.00 16.66 C ATOM 0 H LEU A 47 -2.175 -12.373 -3.373 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.453 -14.454 -2.379 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.443 -14.003 -4.903 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -0.920 -15.033 -4.513 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.493 -13.431 -6.313 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -3.561 -12.509 -5.334 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -3.285 -14.190 -4.819 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -2.940 -12.849 -3.701 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.611 -11.001 -5.827 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -0.910 -11.291 -4.217 1.00 16.66 H new ATOM 0 HD23 LEU A 47 0.053 -11.616 -5.679 1.00 16.66 H new ATOM 725 N ILE A 48 0.642 -11.824 -1.876 1.00 16.66 N ATOM 726 CA ILE A 48 1.731 -10.960 -1.569 1.00 16.66 C ATOM 727 C ILE A 48 2.278 -11.172 -0.162 1.00 16.66 C ATOM 728 O ILE A 48 1.541 -11.449 0.783 1.00 16.66 O ATOM 729 CB ILE A 48 1.186 -9.571 -1.769 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.202 -8.709 -2.470 1.00 25.00 C ATOM 731 CG2 ILE A 48 0.807 -8.937 -0.428 1.00 25.00 C ATOM 732 CD1 ILE A 48 2.688 -9.343 -3.775 1.00 25.00 C ATOM 0 H ILE A 48 -0.219 -11.622 -1.368 1.00 16.66 H new ATOM 0 HA ILE A 48 2.589 -11.157 -2.211 1.00 16.66 H new ATOM 0 HB ILE A 48 0.290 -9.644 -2.386 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.765 -7.733 -2.682 1.00 25.00 H new ATOM 0 HG13 ILE A 48 3.053 -8.541 -1.810 1.00 25.00 H new ATOM 0 HG21 ILE A 48 0.416 -7.934 -0.597 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.046 -9.546 0.060 1.00 25.00 H new ATOM 0 HG23 ILE A 48 1.689 -8.879 0.209 1.00 25.00 H new ATOM 0 HD11 ILE A 48 3.420 -8.688 -4.248 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.149 -10.307 -3.561 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.842 -9.486 -4.447 1.00 25.00 H new ATOM 744 N ASP A 49 3.595 -11.043 -0.061 1.00 25.00 N ATOM 745 CA ASP A 49 4.296 -11.219 1.199 1.00 25.00 C ATOM 746 C ASP A 49 5.716 -10.674 1.071 1.00 25.00 C ATOM 747 O ASP A 49 6.640 -11.143 1.734 1.00 25.00 O ATOM 748 CB ASP A 49 4.342 -12.704 1.549 1.00 25.00 C ATOM 749 CG ASP A 49 4.945 -12.899 2.935 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.195 -11.905 3.596 1.00 50.00 O ATOM 751 OD2 ASP A 49 5.147 -14.041 3.316 1.00 50.00 O ATOM 0 H ASP A 49 4.202 -10.814 -0.848 1.00 25.00 H new ATOM 0 HA ASP A 49 3.774 -10.678 1.988 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.336 -13.123 1.520 1.00 25.00 H new ATOM 0 HB3 ASP A 49 4.934 -13.242 0.808 1.00 25.00 H new ATOM 756 N GLU A 50 5.869 -9.678 0.203 1.00 16.66 N ATOM 757 CA GLU A 50 7.155 -9.055 -0.036 1.00 16.66 C ATOM 758 C GLU A 50 6.932 -7.762 -0.802 1.00 16.66 C ATOM 759 O GLU A 50 7.875 -7.148 -1.303 1.00 16.66 O ATOM 760 CB GLU A 50 8.059 -9.996 -0.841 1.00 50.00 C ATOM 761 CG GLU A 50 7.518 -10.143 -2.266 1.00 50.00 C ATOM 762 CD GLU A 50 8.316 -11.204 -3.018 1.00 50.00 C ATOM 763 OE1 GLU A 50 9.316 -11.654 -2.483 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.916 -11.547 -4.118 1.00 50.00 O ATOM 0 H GLU A 50 5.106 -9.286 -0.349 1.00 16.66 H new ATOM 0 HA GLU A 50 7.644 -8.843 0.915 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.076 -9.604 -0.867 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.106 -10.972 -0.358 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.464 -10.420 -2.237 1.00 50.00 H new ATOM 0 HG3 GLU A 50 7.582 -9.189 -2.789 1.00 50.00 H new ATOM 771 N TYR A 51 5.666 -7.351 -0.881 1.00 16.66 N ATOM 772 CA TYR A 51 5.319 -6.127 -1.579 1.00 16.66 C ATOM 773 C TYR A 51 5.878 -4.944 -0.839 1.00 16.66 C ATOM 774 O TYR A 51 5.947 -4.933 0.388 1.00 16.66 O ATOM 775 CB TYR A 51 3.803 -5.952 -1.687 1.00 16.66 C ATOM 776 CG TYR A 51 3.481 -4.474 -1.788 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.441 -3.686 -0.628 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.235 -3.892 -3.036 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.151 -2.319 -0.719 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.943 -2.524 -3.124 1.00 16.66 C ATOM 781 CZ TYR A 51 2.900 -1.740 -1.969 1.00 16.66 C ATOM 782 OH TYR A 51 2.594 -0.399 -2.063 1.00 16.66 O ATOM 0 H TYR A 51 4.874 -7.847 -0.472 1.00 16.66 H new ATOM 0 HA TYR A 51 5.741 -6.191 -2.582 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.425 -6.480 -2.562 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.311 -6.385 -0.816 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.634 -4.134 0.336 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.270 -4.496 -3.931 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.121 -1.712 0.174 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.751 -2.075 -4.087 1.00 16.66 H new ATOM 0 HH TYR A 51 2.063 -0.129 -1.285 1.00 16.66 H new ATOM 792 N VAL A 52 6.245 -3.940 -1.599 1.00 16.66 N ATOM 793 CA VAL A 52 6.771 -2.724 -1.019 1.00 16.66 C ATOM 794 C VAL A 52 5.976 -1.537 -1.500 1.00 16.66 C ATOM 795 O VAL A 52 5.328 -1.589 -2.544 1.00 16.66 O ATOM 796 CB VAL A 52 8.238 -2.543 -1.351 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.757 -1.346 -0.538 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.989 -3.840 -0.986 1.00 50.00 C ATOM 0 H VAL A 52 6.190 -3.939 -2.618 1.00 16.66 H new ATOM 0 HA VAL A 52 6.682 -2.800 0.065 1.00 16.66 H new ATOM 0 HB VAL A 52 8.393 -2.347 -2.412 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.814 -1.189 -0.755 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.195 -0.452 -0.807 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.631 -1.547 0.526 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.048 -3.725 -1.219 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.872 -4.041 0.079 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.579 -4.671 -1.559 1.00 50.00 H new ATOM 808 N CYS A 53 6.020 -0.472 -0.727 1.00 16.66 N ATOM 809 CA CYS A 53 5.308 0.703 -1.048 1.00 16.66 C ATOM 810 C CYS A 53 6.037 1.473 -2.097 1.00 16.66 C ATOM 811 O CYS A 53 7.243 1.320 -2.286 1.00 16.66 O ATOM 812 CB CYS A 53 5.106 1.553 0.192 1.00 16.66 C ATOM 813 SG CYS A 53 6.685 1.785 1.156 1.00 16.66 S ATOM 0 H CYS A 53 6.557 -0.417 0.138 1.00 16.66 H new ATOM 0 HA CYS A 53 4.328 0.425 -1.437 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.714 2.528 -0.098 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.358 1.086 0.832 1.00 16.66 H new ATOM 0 HG CYS A 53 7.148 0.625 1.515 1.00 16.66 H new ATOM 818 N PRO A 54 5.327 2.279 -2.788 1.00 16.66 N ATOM 819 CA PRO A 54 5.901 3.090 -3.867 1.00 16.66 C ATOM 820 C PRO A 54 6.657 4.292 -3.322 1.00 16.66 C ATOM 821 O PRO A 54 7.649 4.733 -3.903 1.00 16.66 O ATOM 822 CB PRO A 54 4.660 3.470 -4.630 1.00 16.66 C ATOM 823 CG PRO A 54 3.627 3.664 -3.592 1.00 16.66 C ATOM 824 CD PRO A 54 3.874 2.529 -2.623 1.00 16.66 C ATOM 0 HA PRO A 54 6.647 2.581 -4.477 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.815 4.380 -5.210 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.373 2.689 -5.334 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.726 4.634 -3.105 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.623 3.619 -4.013 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.623 2.807 -1.599 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.280 1.649 -2.869 1.00 16.66 H new ATOM 832 N GLN A 55 6.209 4.782 -2.174 1.00 16.66 N ATOM 833 CA GLN A 55 6.881 5.894 -1.526 1.00 16.66 C ATOM 834 C GLN A 55 8.190 5.382 -0.955 1.00 16.66 C ATOM 835 O GLN A 55 9.177 6.110 -0.845 1.00 16.66 O ATOM 836 CB GLN A 55 6.009 6.469 -0.406 1.00 16.66 C ATOM 837 CG GLN A 55 4.745 7.084 -1.008 1.00 16.66 C ATOM 838 CD GLN A 55 3.834 7.597 0.101 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.029 7.263 1.270 1.00 50.00 O ATOM 840 NE2 GLN A 55 2.844 8.394 -0.196 1.00 50.00 N ATOM 0 H GLN A 55 5.391 4.429 -1.678 1.00 16.66 H new ATOM 0 HA GLN A 55 7.066 6.689 -2.248 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.743 5.684 0.301 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.564 7.224 0.150 1.00 16.66 H new ATOM 0 HG2 GLN A 55 5.012 7.902 -1.677 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.219 6.341 -1.607 1.00 16.66 H new ATOM 0 HE21 GLN A 55 2.684 8.670 -1.165 1.00 50.00 H new ATOM 0 HE22 GLN A 55 2.230 8.741 0.541 1.00 50.00 H new ATOM 849 N CYS A 56 8.169 4.102 -0.601 1.00 16.66 N ATOM 850 CA CYS A 56 9.331 3.433 -0.041 1.00 16.66 C ATOM 851 C CYS A 56 10.477 3.410 -1.046 1.00 16.66 C ATOM 852 O CYS A 56 11.626 3.682 -0.702 1.00 16.66 O ATOM 853 CB CYS A 56 8.968 1.990 0.289 1.00 16.66 C ATOM 854 SG CYS A 56 7.362 1.914 1.187 1.00 16.66 S ATOM 0 H CYS A 56 7.348 3.503 -0.695 1.00 16.66 H new ATOM 0 HA CYS A 56 9.640 3.974 0.853 1.00 16.66 H new ATOM 0 HB2 CYS A 56 8.905 1.406 -0.629 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.753 1.542 0.898 1.00 16.66 H new ATOM 0 HG CYS A 56 6.696 3.011 0.979 1.00 16.66 H new