USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 252 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 Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.182 USER MOD Single : A 13 THR OG1 : rot 106:sc= -4.53! USER MOD Single : A 14 GLN : amide:sc= -1.46 K(o=-1.5,f=-0.94) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.182 X(o=-0.18,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0109) USER MOD Single : A 31 THR OG1 : rot -139:sc= -1.41 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -29:sc= 0.0189 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -7.931 0.745 -0.517 1.00 0.20 N ATOM 46 CA ASP A 5 -6.779 0.094 -1.113 1.00 0.25 C ATOM 47 C ASP A 5 -7.059 -0.319 -2.552 1.00 0.23 C ATOM 48 O ASP A 5 -8.069 -0.959 -2.845 1.00 0.26 O ATOM 49 CB ASP A 5 -6.386 -1.130 -0.288 1.00 0.32 C ATOM 50 CG ASP A 5 -7.493 -2.165 -0.221 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.639 -1.834 -0.592 1.00 1.24 O ATOM 52 OD2 ASP A 5 -7.214 -3.306 0.203 1.00 1.11 O ATOM 0 HA ASP A 5 -5.955 0.808 -1.120 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.494 -1.584 -0.720 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.126 -0.815 0.723 1.00 0.32 H new ATOM 57 N TYR A 6 -6.149 0.049 -3.441 1.00 0.19 N ATOM 58 CA TYR A 6 -6.277 -0.282 -4.856 1.00 0.20 C ATOM 59 C TYR A 6 -6.088 -1.781 -5.093 1.00 0.19 C ATOM 60 O TYR A 6 -6.380 -2.285 -6.178 1.00 0.23 O ATOM 61 CB TYR A 6 -5.255 0.510 -5.677 1.00 0.20 C ATOM 62 CG TYR A 6 -5.874 1.334 -6.783 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.745 2.377 -6.494 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.587 1.069 -8.116 1.00 1.37 C ATOM 65 CE1 TYR A 6 -7.314 3.132 -7.502 1.00 1.33 C ATOM 66 CE2 TYR A 6 -6.151 1.820 -9.130 1.00 1.54 C ATOM 67 CZ TYR A 6 -7.013 2.850 -8.818 1.00 0.94 C ATOM 68 OH TYR A 6 -7.576 3.600 -9.825 1.00 1.21 O ATOM 0 H TYR A 6 -5.309 0.579 -3.208 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.283 -0.011 -5.176 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.700 1.170 -5.011 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.535 -0.183 -6.112 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -6.981 2.602 -5.464 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.912 0.263 -8.364 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -7.991 3.938 -7.261 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -5.918 1.601 -10.162 1.00 1.54 H new ATOM 0 HH TYR A 6 -7.260 3.272 -10.693 1.00 1.21 H new ATOM 78 N LEU A 7 -5.597 -2.491 -4.078 1.00 0.18 N ATOM 79 CA LEU A 7 -5.372 -3.928 -4.190 1.00 0.19 C ATOM 80 C LEU A 7 -5.767 -4.641 -2.902 1.00 0.20 C ATOM 81 O LEU A 7 -6.129 -3.996 -1.918 1.00 0.20 O ATOM 82 CB LEU A 7 -3.907 -4.205 -4.527 1.00 0.18 C ATOM 83 CG LEU A 7 -3.583 -4.161 -6.019 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.169 -3.660 -6.239 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.772 -5.531 -6.655 1.00 0.21 C ATOM 0 H LEU A 7 -5.349 -2.094 -3.172 1.00 0.18 H new ATOM 0 HA LEU A 7 -5.998 -4.314 -4.995 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.284 -3.475 -4.011 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.637 -5.187 -4.138 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.274 -3.468 -6.499 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -1.954 -3.635 -7.307 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.070 -2.657 -5.825 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.465 -4.328 -5.743 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.535 -5.475 -7.718 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.110 -6.250 -6.173 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.807 -5.850 -6.530 1.00 0.21 H new ATOM 97 N PRO A 8 -5.699 -5.984 -2.881 1.00 0.21 N ATOM 98 CA PRO A 8 -6.043 -6.767 -1.708 1.00 0.23 C ATOM 99 C PRO A 8 -4.884 -6.877 -0.735 1.00 0.21 C ATOM 100 O PRO A 8 -3.747 -6.523 -1.047 1.00 0.18 O ATOM 101 CB PRO A 8 -6.415 -8.118 -2.286 1.00 0.26 C ATOM 102 CG PRO A 8 -5.523 -8.261 -3.457 1.00 0.25 C ATOM 103 CD PRO A 8 -5.259 -6.864 -3.985 1.00 0.22 C ATOM 0 HA PRO A 8 -6.846 -6.316 -1.125 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.258 -8.919 -1.564 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.465 -8.153 -2.577 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.590 -8.749 -3.174 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.988 -8.881 -4.223 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.205 -6.717 -4.219 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.819 -6.669 -4.900 1.00 0.22 H new ATOM 111 N LYS A 9 -5.198 -7.352 0.449 1.00 0.23 N ATOM 112 CA LYS A 9 -4.214 -7.508 1.518 1.00 0.23 C ATOM 113 C LYS A 9 -2.994 -8.310 1.063 1.00 0.22 C ATOM 114 O LYS A 9 -1.928 -8.226 1.673 1.00 0.22 O ATOM 115 CB LYS A 9 -4.859 -8.185 2.728 1.00 0.26 C ATOM 116 CG LYS A 9 -6.111 -7.479 3.223 1.00 0.30 C ATOM 117 CD LYS A 9 -7.082 -8.454 3.870 1.00 1.00 C ATOM 118 CE LYS A 9 -7.764 -9.332 2.833 1.00 1.48 C ATOM 119 NZ LYS A 9 -8.014 -10.707 3.348 1.00 2.12 N ATOM 0 H LYS A 9 -6.141 -7.644 0.707 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.869 -6.511 1.794 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.110 -9.213 2.468 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.132 -8.230 3.539 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -5.835 -6.708 3.942 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.600 -6.976 2.389 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -6.548 -9.081 4.584 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -7.835 -7.901 4.432 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -8.710 -8.877 2.538 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -7.143 -9.386 1.939 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -8.480 -11.274 2.611 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -7.110 -11.151 3.606 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.627 -10.657 4.187 1.00 2.12 H new ATOM 133 N SER A 10 -3.155 -9.094 0.003 1.00 0.22 N ATOM 134 CA SER A 10 -2.062 -9.914 -0.509 1.00 0.23 C ATOM 135 C SER A 10 -1.094 -9.103 -1.371 1.00 0.22 C ATOM 136 O SER A 10 0.043 -9.522 -1.592 1.00 0.24 O ATOM 137 CB SER A 10 -2.619 -11.085 -1.320 1.00 0.27 C ATOM 138 OG SER A 10 -3.198 -10.636 -2.533 1.00 1.24 O ATOM 0 H SER A 10 -4.028 -9.179 -0.517 1.00 0.22 H new ATOM 0 HA SER A 10 -1.507 -10.292 0.350 1.00 0.23 H new ATOM 0 HB2 SER A 10 -1.820 -11.795 -1.536 1.00 0.27 H new ATOM 0 HB3 SER A 10 -3.367 -11.616 -0.731 1.00 0.27 H new ATOM 0 HG SER A 10 -3.545 -11.404 -3.034 1.00 1.24 H new ATOM 144 N GLU A 11 -1.542 -7.953 -1.869 1.00 0.23 N ATOM 145 CA GLU A 11 -0.702 -7.115 -2.715 1.00 0.26 C ATOM 146 C GLU A 11 -0.084 -5.975 -1.929 1.00 0.26 C ATOM 147 O GLU A 11 1.063 -5.591 -2.158 1.00 0.30 O ATOM 148 CB GLU A 11 -1.553 -6.529 -3.834 1.00 0.31 C ATOM 149 CG GLU A 11 -1.325 -7.165 -5.193 1.00 0.38 C ATOM 150 CD GLU A 11 -0.632 -6.231 -6.167 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.103 -5.333 -5.706 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.825 -6.399 -7.389 1.00 1.31 O ATOM 0 H GLU A 11 -2.478 -7.583 -1.701 1.00 0.23 H new ATOM 0 HA GLU A 11 0.100 -7.734 -3.117 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.605 -6.636 -3.568 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.350 -5.461 -3.907 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.725 -8.067 -5.072 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.283 -7.473 -5.611 1.00 0.38 H new ATOM 159 N CYS A 12 -0.862 -5.429 -1.017 1.00 0.26 N ATOM 160 CA CYS A 12 -0.416 -4.319 -0.205 1.00 0.30 C ATOM 161 C CYS A 12 0.075 -4.810 1.145 1.00 0.24 C ATOM 162 O CYS A 12 -0.709 -5.258 1.982 1.00 0.28 O ATOM 163 CB CYS A 12 -1.557 -3.326 -0.042 1.00 0.46 C ATOM 164 SG CYS A 12 -1.612 -2.049 -1.320 1.00 0.80 S ATOM 0 H CYS A 12 -1.813 -5.740 -0.820 1.00 0.26 H new ATOM 0 HA CYS A 12 0.419 -3.821 -0.699 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.501 -3.870 -0.046 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.470 -2.846 0.933 1.00 0.46 H new ATOM 169 N THR A 13 1.381 -4.732 1.342 1.00 0.22 N ATOM 170 CA THR A 13 1.991 -5.178 2.581 1.00 0.20 C ATOM 171 C THR A 13 2.689 -4.019 3.273 1.00 0.22 C ATOM 172 O THR A 13 3.278 -3.164 2.615 1.00 0.23 O ATOM 173 CB THR A 13 2.990 -6.305 2.288 1.00 0.19 C ATOM 174 OG1 THR A 13 3.832 -5.960 1.207 1.00 0.19 O ATOM 175 CG2 THR A 13 2.319 -7.617 1.933 1.00 0.21 C ATOM 0 H THR A 13 2.040 -4.363 0.656 1.00 0.22 H new ATOM 0 HA THR A 13 1.214 -5.556 3.245 1.00 0.20 H new ATOM 0 HB THR A 13 3.558 -6.434 3.210 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.724 -5.737 1.546 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.079 -8.373 1.737 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.691 -7.941 2.763 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.704 -7.482 1.043 1.00 0.21 H new ATOM 183 N GLN A 14 2.631 -3.993 4.604 1.00 0.29 N ATOM 184 CA GLN A 14 3.282 -2.931 5.366 1.00 0.33 C ATOM 185 C GLN A 14 4.710 -2.746 4.866 1.00 0.28 C ATOM 186 O GLN A 14 5.261 -1.646 4.896 1.00 0.31 O ATOM 187 CB GLN A 14 3.269 -3.258 6.859 1.00 0.42 C ATOM 188 CG GLN A 14 1.902 -3.084 7.502 1.00 0.72 C ATOM 189 CD GLN A 14 0.954 -4.225 7.181 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.944 -5.248 7.865 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.149 -4.056 6.134 1.00 0.77 N ATOM 0 H GLN A 14 2.145 -4.688 5.171 1.00 0.29 H new ATOM 0 HA GLN A 14 2.734 -2.000 5.222 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.601 -4.286 7.001 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.987 -2.617 7.370 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.020 -3.009 8.583 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.463 -2.146 7.163 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.190 -3.192 5.594 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.508 -4.791 5.872 1.00 0.77 H new ATOM 200 N PHE A 15 5.279 -3.838 4.367 1.00 0.25 N ATOM 201 CA PHE A 15 6.617 -3.830 3.807 1.00 0.26 C ATOM 202 C PHE A 15 6.699 -2.878 2.619 1.00 0.22 C ATOM 203 O PHE A 15 7.684 -2.160 2.449 1.00 0.24 O ATOM 204 CB PHE A 15 6.996 -5.247 3.375 1.00 0.29 C ATOM 205 CG PHE A 15 7.910 -5.944 4.339 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.269 -5.676 4.329 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.417 -6.863 5.250 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.120 -6.311 5.210 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.264 -7.502 6.135 1.00 1.17 C ATOM 210 CZ PHE A 15 9.619 -7.226 6.115 1.00 0.52 C ATOM 0 H PHE A 15 4.823 -4.750 4.341 1.00 0.25 H new ATOM 0 HA PHE A 15 7.316 -3.483 4.568 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.087 -5.837 3.257 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.477 -5.204 2.398 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.667 -4.962 3.623 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.360 -7.082 5.269 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.178 -6.093 5.192 1.00 1.29 H new ATOM 0 HE2 PHE A 15 7.868 -8.216 6.842 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.283 -7.725 6.805 1.00 0.52 H new ATOM 220 N ARG A 16 5.652 -2.880 1.802 1.00 0.19 N ATOM 221 CA ARG A 16 5.590 -2.022 0.625 1.00 0.20 C ATOM 222 C ARG A 16 5.818 -0.563 0.990 1.00 0.17 C ATOM 223 O ARG A 16 6.619 0.116 0.359 1.00 0.19 O ATOM 224 CB ARG A 16 4.243 -2.191 -0.079 1.00 0.32 C ATOM 225 CG ARG A 16 3.988 -3.605 -0.553 1.00 0.24 C ATOM 226 CD ARG A 16 4.896 -3.978 -1.714 1.00 0.40 C ATOM 227 NE ARG A 16 6.171 -4.526 -1.258 1.00 0.78 N ATOM 228 CZ ARG A 16 6.334 -5.781 -0.844 1.00 0.89 C ATOM 229 NH1 ARG A 16 5.305 -6.619 -0.824 1.00 1.49 N ATOM 230 NH2 ARG A 16 7.528 -6.198 -0.447 1.00 1.39 N ATOM 0 H ARG A 16 4.830 -3.470 1.934 1.00 0.19 H new ATOM 0 HA ARG A 16 6.387 -2.323 -0.055 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.445 -1.894 0.602 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.200 -1.516 -0.933 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.147 -4.300 0.272 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.946 -3.705 -0.858 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.393 -4.709 -2.347 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.079 -3.097 -2.328 1.00 0.40 H new ATOM 0 HE ARG A 16 6.985 -3.911 -1.257 1.00 0.78 H new ATOM 0 HH11 ARG A 16 4.384 -6.303 -1.127 1.00 1.49 H new ATOM 0 HH12 ARG A 16 5.435 -7.579 -0.506 1.00 1.49 H new ATOM 0 HH21 ARG A 16 8.322 -5.558 -0.459 1.00 1.39 H new ATOM 0 HH22 ARG A 16 7.653 -7.159 -0.130 1.00 1.39 H new ATOM 244 N CYS A 17 5.119 -0.082 2.008 1.00 0.24 N ATOM 245 CA CYS A 17 5.274 1.305 2.428 1.00 0.33 C ATOM 246 C CYS A 17 6.643 1.541 3.050 1.00 0.34 C ATOM 247 O CYS A 17 7.142 2.664 3.072 1.00 0.45 O ATOM 248 CB CYS A 17 4.179 1.702 3.411 1.00 0.48 C ATOM 249 SG CYS A 17 2.617 2.194 2.616 1.00 0.58 S ATOM 0 H CYS A 17 4.447 -0.622 2.553 1.00 0.24 H new ATOM 0 HA CYS A 17 5.187 1.928 1.538 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.986 0.865 4.082 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.538 2.527 4.026 1.00 0.48 H new ATOM 254 N ARG A 18 7.244 0.481 3.558 1.00 0.30 N ATOM 255 CA ARG A 18 8.559 0.582 4.178 1.00 0.40 C ATOM 256 C ARG A 18 9.615 0.995 3.184 1.00 0.41 C ATOM 257 O ARG A 18 10.449 1.862 3.445 1.00 0.51 O ATOM 258 CB ARG A 18 8.992 -0.776 4.735 1.00 0.45 C ATOM 259 CG ARG A 18 9.424 -0.731 6.191 1.00 0.60 C ATOM 260 CD ARG A 18 10.108 -2.023 6.610 1.00 1.08 C ATOM 261 NE ARG A 18 10.607 -1.958 7.981 1.00 1.48 N ATOM 262 CZ ARG A 18 11.651 -1.223 8.356 1.00 2.14 C ATOM 263 NH1 ARG A 18 12.307 -0.488 7.466 1.00 2.62 N ATOM 264 NH2 ARG A 18 12.041 -1.222 9.624 1.00 2.87 N ATOM 0 H ARG A 18 6.847 -0.459 3.555 1.00 0.30 H new ATOM 0 HA ARG A 18 8.470 1.329 4.967 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.167 -1.481 4.632 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.816 -1.160 4.133 1.00 0.45 H new ATOM 0 HG2 ARG A 18 10.103 0.108 6.344 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.554 -0.557 6.824 1.00 0.60 H new ATOM 0 HD2 ARG A 18 9.405 -2.851 6.519 1.00 1.08 H new ATOM 0 HD3 ARG A 18 10.936 -2.231 5.932 1.00 1.08 H new ATOM 0 HE ARG A 18 10.127 -2.508 8.693 1.00 1.48 H new ATOM 0 HH11 ARG A 18 12.011 -0.485 6.490 1.00 2.62 H new ATOM 0 HH12 ARG A 18 13.107 0.074 7.758 1.00 2.62 H new ATOM 0 HH21 ARG A 18 11.541 -1.785 10.312 1.00 2.87 H new ATOM 0 HH22 ARG A 18 12.841 -0.658 9.911 1.00 2.87 H new ATOM 278 N THR A 19 9.615 0.287 2.082 1.00 0.36 N ATOM 279 CA THR A 19 10.611 0.466 1.057 1.00 0.41 C ATOM 280 C THR A 19 10.044 0.951 -0.284 1.00 0.38 C ATOM 281 O THR A 19 10.726 1.653 -1.031 1.00 0.59 O ATOM 282 CB THR A 19 11.316 -0.874 0.939 1.00 0.48 C ATOM 283 OG1 THR A 19 12.213 -0.905 -0.156 1.00 0.56 O ATOM 284 CG2 THR A 19 10.348 -2.026 0.807 1.00 0.46 C ATOM 0 H THR A 19 8.922 -0.431 1.871 1.00 0.36 H new ATOM 0 HA THR A 19 11.300 1.264 1.334 1.00 0.41 H new ATOM 0 HB THR A 19 11.875 -0.990 1.867 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.648 -1.782 -0.198 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.903 -2.960 0.726 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.703 -2.062 1.685 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.738 -1.888 -0.086 1.00 0.46 H new ATOM 292 N SER A 20 8.810 0.564 -0.595 1.00 0.33 N ATOM 293 CA SER A 20 8.179 0.955 -1.860 1.00 0.32 C ATOM 294 C SER A 20 7.219 2.133 -1.680 1.00 0.28 C ATOM 295 O SER A 20 6.243 2.045 -0.938 1.00 0.42 O ATOM 296 CB SER A 20 7.429 -0.235 -2.462 1.00 0.35 C ATOM 297 OG SER A 20 7.556 -0.257 -3.873 1.00 0.73 O ATOM 0 H SER A 20 8.226 -0.018 0.006 1.00 0.33 H new ATOM 0 HA SER A 20 8.972 1.272 -2.537 1.00 0.32 H new ATOM 0 HB2 SER A 20 7.818 -1.163 -2.044 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.375 -0.180 -2.189 1.00 0.35 H new ATOM 0 HG SER A 20 7.069 -1.028 -4.233 1.00 0.73 H new ATOM 303 N MET A 21 7.504 3.233 -2.372 1.00 0.27 N ATOM 304 CA MET A 21 6.671 4.432 -2.293 1.00 0.25 C ATOM 305 C MET A 21 5.412 4.306 -3.153 1.00 0.25 C ATOM 306 O MET A 21 4.336 4.758 -2.764 1.00 0.38 O ATOM 307 CB MET A 21 7.474 5.659 -2.733 1.00 0.35 C ATOM 308 CG MET A 21 8.008 6.487 -1.575 1.00 0.42 C ATOM 309 SD MET A 21 9.358 7.576 -2.067 1.00 0.95 S ATOM 310 CE MET A 21 9.853 8.241 -0.480 1.00 1.66 C ATOM 0 H MET A 21 8.307 3.320 -2.995 1.00 0.27 H new ATOM 0 HA MET A 21 6.359 4.548 -1.255 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.311 5.332 -3.351 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.843 6.290 -3.359 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.198 7.084 -1.156 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.353 5.820 -0.785 1.00 0.42 H new ATOM 0 HE1 MET A 21 10.682 8.935 -0.619 1.00 1.66 H new ATOM 0 HE2 MET A 21 9.012 8.767 -0.028 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.166 7.427 0.174 1.00 1.66 H new ATOM 320 N LYS A 22 5.559 3.708 -4.329 1.00 0.28 N ATOM 321 CA LYS A 22 4.441 3.541 -5.256 1.00 0.35 C ATOM 322 C LYS A 22 3.240 2.863 -4.594 1.00 0.32 C ATOM 323 O LYS A 22 2.122 3.375 -4.641 1.00 0.47 O ATOM 324 CB LYS A 22 4.889 2.727 -6.473 1.00 0.45 C ATOM 325 CG LYS A 22 3.784 2.481 -7.488 1.00 0.58 C ATOM 326 CD LYS A 22 4.111 1.308 -8.398 1.00 1.33 C ATOM 327 CE LYS A 22 3.891 1.657 -9.861 1.00 1.62 C ATOM 328 NZ LYS A 22 4.953 2.560 -10.383 1.00 2.35 N ATOM 0 H LYS A 22 6.444 3.329 -4.666 1.00 0.28 H new ATOM 0 HA LYS A 22 4.126 4.536 -5.570 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.711 3.248 -6.964 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.278 1.767 -6.133 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.847 2.287 -6.966 1.00 0.58 H new ATOM 0 HG3 LYS A 22 3.635 3.378 -8.089 1.00 0.58 H new ATOM 0 HD2 LYS A 22 5.148 1.007 -8.247 1.00 1.33 H new ATOM 0 HD3 LYS A 22 3.489 0.454 -8.130 1.00 1.33 H new ATOM 0 HE2 LYS A 22 3.869 0.742 -10.453 1.00 1.62 H new ATOM 0 HE3 LYS A 22 2.918 2.135 -9.978 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 4.766 2.774 -11.383 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 4.957 3.444 -9.835 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 5.879 2.094 -10.296 1.00 2.35 H new ATOM 342 N TYR A 23 3.476 1.701 -3.999 1.00 0.24 N ATOM 343 CA TYR A 23 2.414 0.935 -3.348 1.00 0.23 C ATOM 344 C TYR A 23 1.676 1.751 -2.295 1.00 0.25 C ATOM 345 O TYR A 23 0.510 1.490 -1.997 1.00 0.33 O ATOM 346 CB TYR A 23 3.001 -0.305 -2.683 1.00 0.25 C ATOM 347 CG TYR A 23 3.269 -1.438 -3.638 1.00 0.25 C ATOM 348 CD1 TYR A 23 3.999 -1.233 -4.797 1.00 1.26 C ATOM 349 CD2 TYR A 23 2.797 -2.714 -3.372 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.252 -2.273 -5.672 1.00 1.26 C ATOM 351 CE2 TYR A 23 3.045 -3.759 -4.236 1.00 1.18 C ATOM 352 CZ TYR A 23 3.772 -3.535 -5.387 1.00 0.36 C ATOM 353 OH TYR A 23 4.022 -4.575 -6.253 1.00 0.44 O ATOM 0 H TYR A 23 4.397 1.264 -3.952 1.00 0.24 H new ATOM 0 HA TYR A 23 1.702 0.655 -4.124 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.932 -0.033 -2.186 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.316 -0.649 -1.909 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.376 -0.246 -5.021 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.226 -2.892 -2.473 1.00 1.16 H new ATOM 0 HE1 TYR A 23 4.822 -2.099 -6.573 1.00 1.26 H new ATOM 0 HE2 TYR A 23 2.672 -4.748 -4.013 1.00 1.18 H new ATOM 0 HH TYR A 23 3.616 -5.396 -5.904 1.00 0.44 H new ATOM 363 N ARG A 24 2.372 2.708 -1.709 1.00 0.25 N ATOM 364 CA ARG A 24 1.794 3.537 -0.650 1.00 0.29 C ATOM 365 C ARG A 24 0.786 4.550 -1.180 1.00 0.31 C ATOM 366 O ARG A 24 -0.378 4.552 -0.782 1.00 0.32 O ATOM 367 CB ARG A 24 2.895 4.288 0.107 1.00 0.35 C ATOM 368 CG ARG A 24 4.246 3.598 0.095 1.00 0.36 C ATOM 369 CD ARG A 24 5.225 4.279 1.037 1.00 0.31 C ATOM 370 NE ARG A 24 6.577 3.740 0.903 1.00 0.36 N ATOM 371 CZ ARG A 24 7.685 4.446 1.126 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.610 5.717 1.505 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.872 3.877 0.976 1.00 0.47 N ATOM 0 H ARG A 24 3.338 2.936 -1.943 1.00 0.25 H new ATOM 0 HA ARG A 24 1.270 2.855 0.019 1.00 0.29 H new ATOM 0 HB2 ARG A 24 3.004 5.282 -0.327 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.580 4.425 1.141 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.126 2.554 0.385 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.650 3.603 -0.917 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.239 5.350 0.833 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.885 4.155 2.065 1.00 0.31 H new ATOM 0 HE ARG A 24 6.679 2.765 0.622 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.699 6.160 1.627 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.463 6.250 1.674 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.937 2.900 0.690 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.721 4.416 1.146 1.00 0.47 H new ATOM 387 N LEU A 25 1.249 5.433 -2.047 1.00 0.32 N ATOM 388 CA LEU A 25 0.402 6.482 -2.598 1.00 0.37 C ATOM 389 C LEU A 25 -0.229 6.089 -3.929 1.00 0.36 C ATOM 390 O LEU A 25 -1.380 6.426 -4.205 1.00 0.39 O ATOM 391 CB LEU A 25 1.231 7.752 -2.780 1.00 0.42 C ATOM 392 CG LEU A 25 2.168 8.106 -1.611 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.559 7.705 -0.268 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.531 7.450 -1.795 1.00 0.42 C ATOM 0 H LEU A 25 2.210 5.446 -2.387 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.413 6.650 -1.894 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.831 7.647 -3.684 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.551 8.588 -2.944 1.00 0.42 H new ATOM 0 HG LEU A 25 2.300 9.188 -1.609 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.246 7.969 0.536 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.615 8.230 -0.125 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.382 6.630 -0.256 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.177 7.713 -0.958 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.411 6.367 -1.835 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.981 7.800 -2.724 1.00 0.42 H new ATOM 406 N ASN A 26 0.544 5.414 -4.763 1.00 0.34 N ATOM 407 CA ASN A 26 0.079 5.016 -6.085 1.00 0.36 C ATOM 408 C ASN A 26 -0.960 3.894 -6.032 1.00 0.32 C ATOM 409 O ASN A 26 -1.919 3.900 -6.802 1.00 0.38 O ATOM 410 CB ASN A 26 1.274 4.595 -6.931 1.00 0.37 C ATOM 411 CG ASN A 26 1.083 4.907 -8.403 1.00 0.54 C ATOM 412 OD1 ASN A 26 1.839 5.683 -8.988 1.00 1.22 O ATOM 413 ND2 ASN A 26 0.068 4.302 -9.009 1.00 1.28 N ATOM 0 H ASN A 26 1.500 5.128 -4.549 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.417 5.876 -6.536 1.00 0.36 H new ATOM 0 HB2 ASN A 26 2.168 5.102 -6.569 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.443 3.525 -6.809 1.00 0.37 H new ATOM 0 HD21 ASN A 26 -0.110 4.473 -9.999 1.00 1.28 H new ATOM 0 HD22 ASN A 26 -0.533 3.666 -8.485 1.00 1.28 H new ATOM 420 N LEU A 27 -0.779 2.936 -5.127 1.00 0.27 N ATOM 421 CA LEU A 27 -1.729 1.830 -5.006 1.00 0.27 C ATOM 422 C LEU A 27 -2.710 2.080 -3.856 1.00 0.25 C ATOM 423 O LEU A 27 -3.558 2.967 -3.949 1.00 0.28 O ATOM 424 CB LEU A 27 -0.992 0.499 -4.822 1.00 0.29 C ATOM 425 CG LEU A 27 -0.545 -0.180 -6.115 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.515 0.651 -6.818 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.026 -1.579 -5.824 1.00 1.05 C ATOM 0 H LEU A 27 0.004 2.901 -4.475 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.304 1.771 -5.930 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.115 0.671 -4.198 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.642 -0.186 -4.277 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.406 -0.262 -6.779 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.820 0.150 -7.737 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.107 1.633 -7.058 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.379 0.767 -6.164 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.289 -2.051 -6.755 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.823 -1.518 -5.143 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.817 -2.173 -5.366 1.00 1.05 H new ATOM 439 N CYS A 28 -2.602 1.308 -2.772 1.00 0.25 N ATOM 440 CA CYS A 28 -3.490 1.478 -1.635 1.00 0.23 C ATOM 441 C CYS A 28 -2.912 2.478 -0.647 1.00 0.22 C ATOM 442 O CYS A 28 -1.697 2.569 -0.478 1.00 0.22 O ATOM 443 CB CYS A 28 -3.657 0.147 -0.936 1.00 0.25 C ATOM 444 SG CYS A 28 -2.103 -0.435 -0.219 1.00 0.50 S ATOM 0 H CYS A 28 -1.911 0.566 -2.664 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.451 1.848 -1.994 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.407 0.241 -0.151 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.029 -0.592 -1.646 1.00 0.25 H new ATOM 449 N LYS A 29 -3.790 3.198 0.022 1.00 0.24 N ATOM 450 CA LYS A 29 -3.379 4.167 1.018 1.00 0.27 C ATOM 451 C LYS A 29 -3.111 3.502 2.362 1.00 0.27 C ATOM 452 O LYS A 29 -2.029 3.616 2.926 1.00 0.30 O ATOM 453 CB LYS A 29 -4.441 5.255 1.167 1.00 0.33 C ATOM 454 CG LYS A 29 -4.620 6.096 -0.088 1.00 0.31 C ATOM 455 CD LYS A 29 -4.171 7.533 0.130 1.00 0.81 C ATOM 456 CE LYS A 29 -3.521 8.109 -1.117 1.00 0.97 C ATOM 457 NZ LYS A 29 -2.472 9.112 -0.785 1.00 1.30 N ATOM 0 H LYS A 29 -4.799 3.129 -0.107 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.449 4.623 0.679 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.393 4.791 1.424 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.170 5.907 1.997 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.049 5.656 -0.906 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.668 6.083 -0.388 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.029 8.145 0.410 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.466 7.573 0.960 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -3.079 7.302 -1.702 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -4.283 8.575 -1.741 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -2.054 9.480 -1.663 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -2.898 9.895 -0.249 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -1.731 8.662 -0.211 1.00 1.30 H new ATOM 471 N LYS A 30 -4.135 2.844 2.889 1.00 0.27 N ATOM 472 CA LYS A 30 -4.047 2.199 4.192 1.00 0.31 C ATOM 473 C LYS A 30 -3.414 0.808 4.163 1.00 0.29 C ATOM 474 O LYS A 30 -2.487 0.534 4.922 1.00 0.31 O ATOM 475 CB LYS A 30 -5.437 2.102 4.816 1.00 0.36 C ATOM 476 CG LYS A 30 -5.455 1.324 6.119 1.00 0.46 C ATOM 477 CD LYS A 30 -4.912 2.155 7.267 1.00 0.57 C ATOM 478 CE LYS A 30 -6.029 2.693 8.146 1.00 1.03 C ATOM 479 NZ LYS A 30 -6.649 3.918 7.570 1.00 1.66 N ATOM 0 H LYS A 30 -5.041 2.743 2.431 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.387 2.828 4.790 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.819 3.107 4.995 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.114 1.626 4.107 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.475 1.012 6.344 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.860 0.417 6.011 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.236 1.548 7.868 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -4.328 2.986 6.871 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.792 1.925 8.273 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -5.635 2.918 9.137 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -7.371 4.282 8.224 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -5.917 4.642 7.425 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -7.093 3.687 6.658 1.00 1.66 H new ATOM 493 N THR A 31 -3.954 -0.088 3.344 1.00 0.28 N ATOM 494 CA THR A 31 -3.461 -1.463 3.302 1.00 0.32 C ATOM 495 C THR A 31 -1.942 -1.538 3.186 1.00 0.30 C ATOM 496 O THR A 31 -1.325 -2.491 3.663 1.00 0.37 O ATOM 497 CB THR A 31 -4.109 -2.238 2.163 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.521 -2.210 2.278 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.678 -3.683 2.134 1.00 0.54 C ATOM 0 H THR A 31 -4.725 0.108 2.706 1.00 0.28 H new ATOM 0 HA THR A 31 -3.739 -1.920 4.252 1.00 0.32 H new ATOM 0 HB THR A 31 -3.785 -1.751 1.243 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.885 -3.093 2.058 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.168 -4.192 1.304 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.597 -3.738 2.006 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.957 -4.165 3.071 1.00 0.54 H new ATOM 507 N CYS A 32 -1.344 -0.541 2.560 1.00 0.24 N ATOM 508 CA CYS A 32 0.115 -0.524 2.401 1.00 0.26 C ATOM 509 C CYS A 32 0.790 -0.134 3.712 1.00 0.24 C ATOM 510 O CYS A 32 1.992 -0.333 3.892 1.00 0.26 O ATOM 511 CB CYS A 32 0.542 0.430 1.278 1.00 0.31 C ATOM 512 SG CYS A 32 2.333 0.763 1.208 1.00 0.89 S ATOM 0 H CYS A 32 -1.829 0.260 2.156 1.00 0.24 H new ATOM 0 HA CYS A 32 0.432 -1.530 2.127 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.226 0.011 0.323 1.00 0.31 H new ATOM 0 HB3 CYS A 32 0.014 1.376 1.402 1.00 0.31 H new ATOM 517 N GLY A 33 0.001 0.409 4.627 1.00 0.24 N ATOM 518 CA GLY A 33 0.522 0.811 5.922 1.00 0.29 C ATOM 519 C GLY A 33 1.045 2.237 5.947 1.00 0.35 C ATOM 520 O GLY A 33 2.122 2.495 6.485 1.00 0.46 O ATOM 0 H GLY A 33 -0.996 0.580 4.497 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.264 0.707 6.670 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.325 0.132 6.208 1.00 0.29 H new ATOM 524 N THR A 34 0.283 3.171 5.380 1.00 0.34 N ATOM 525 CA THR A 34 0.692 4.576 5.365 1.00 0.44 C ATOM 526 C THR A 34 -0.468 5.500 5.730 1.00 0.52 C ATOM 527 O THR A 34 -0.268 6.531 6.372 1.00 0.68 O ATOM 528 CB THR A 34 1.263 4.973 4.001 1.00 0.51 C ATOM 529 OG1 THR A 34 1.500 6.368 3.946 1.00 1.06 O ATOM 530 CG2 THR A 34 0.368 4.618 2.836 1.00 0.54 C ATOM 0 H THR A 34 -0.612 2.984 4.929 1.00 0.34 H new ATOM 0 HA THR A 34 1.473 4.688 6.117 1.00 0.44 H new ATOM 0 HB THR A 34 2.188 4.404 3.907 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.866 6.603 3.068 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.841 4.931 1.905 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.206 3.540 2.817 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.590 5.127 2.945 1.00 0.54 H new ATOM 538 N CYS A 35 -1.680 5.132 5.322 1.00 0.49 N ATOM 539 CA CYS A 35 -2.856 5.946 5.619 1.00 0.62 C ATOM 540 C CYS A 35 -3.134 5.972 7.118 1.00 0.95 C ATOM 541 O CYS A 35 -3.777 6.937 7.583 1.00 1.71 O ATOM 542 CB CYS A 35 -4.082 5.418 4.872 1.00 1.04 C ATOM 543 SG CYS A 35 -5.526 6.529 4.936 1.00 1.59 S ATOM 544 OXT CYS A 35 -2.706 5.028 7.815 1.00 1.64 O ATOM 0 H CYS A 35 -1.873 4.284 4.790 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.651 6.963 5.284 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.814 5.248 3.829 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.362 4.451 5.291 1.00 1.04 H new ATOM 0 HG CYS A 35 -5.497 7.215 6.040 1.00 1.59 H new