USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=11 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 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.15! USER MOD Single : A 14 GLN :FLIP amide:sc= -0.983 F(o=-1.5,f=-0.98) 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= -1.55 X(o=-1.6,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0128) USER MOD Single : A 31 THR OG1 : rot -149:sc= -1.42 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 177:sc= -1.03 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -7.919 0.768 -0.628 1.00 0.20 N ATOM 46 CA ASP A 5 -6.813 0.030 -1.214 1.00 0.25 C ATOM 47 C ASP A 5 -7.105 -0.375 -2.651 1.00 0.23 C ATOM 48 O ASP A 5 -8.163 -0.925 -2.957 1.00 0.26 O ATOM 49 CB ASP A 5 -6.502 -1.211 -0.378 1.00 0.32 C ATOM 50 CG ASP A 5 -7.667 -2.179 -0.324 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.809 -1.751 -0.596 1.00 1.24 O ATOM 52 OD2 ASP A 5 -7.439 -3.366 -0.010 1.00 1.11 O ATOM 0 HA ASP A 5 -5.946 0.690 -1.221 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.631 -1.718 -0.795 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.239 -0.907 0.635 1.00 0.32 H new ATOM 57 N TYR A 6 -6.146 -0.105 -3.523 1.00 0.19 N ATOM 58 CA TYR A 6 -6.268 -0.441 -4.936 1.00 0.20 C ATOM 59 C TYR A 6 -6.060 -1.940 -5.168 1.00 0.19 C ATOM 60 O TYR A 6 -6.322 -2.446 -6.258 1.00 0.23 O ATOM 61 CB TYR A 6 -5.251 0.358 -5.756 1.00 0.20 C ATOM 62 CG TYR A 6 -5.873 1.156 -6.880 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.884 2.074 -6.628 1.00 1.37 C ATOM 64 CD2 TYR A 6 -5.448 0.990 -8.192 1.00 1.24 C ATOM 65 CE1 TYR A 6 -7.455 2.805 -7.652 1.00 1.54 C ATOM 66 CE2 TYR A 6 -6.014 1.718 -9.221 1.00 1.33 C ATOM 67 CZ TYR A 6 -7.017 2.624 -8.946 1.00 0.94 C ATOM 68 OH TYR A 6 -7.582 3.350 -9.969 1.00 1.21 O ATOM 0 H TYR A 6 -5.267 0.350 -3.276 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.277 -0.182 -5.258 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.715 1.037 -5.093 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.514 -0.328 -6.173 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -7.230 2.219 -5.615 1.00 1.37 H new ATOM 0 HD2 TYR A 6 -4.663 0.281 -8.411 1.00 1.24 H new ATOM 0 HE1 TYR A 6 -8.241 3.515 -7.439 1.00 1.54 H new ATOM 0 HE2 TYR A 6 -5.673 1.578 -10.236 1.00 1.33 H new ATOM 0 HH TYR A 6 -7.159 3.103 -10.818 1.00 1.21 H new ATOM 78 N LEU A 7 -5.585 -2.645 -4.141 1.00 0.18 N ATOM 79 CA LEU A 7 -5.343 -4.081 -4.247 1.00 0.19 C ATOM 80 C LEU A 7 -5.747 -4.796 -2.963 1.00 0.20 C ATOM 81 O LEU A 7 -6.134 -4.154 -1.987 1.00 0.20 O ATOM 82 CB LEU A 7 -3.871 -4.342 -4.565 1.00 0.18 C ATOM 83 CG LEU A 7 -3.531 -4.311 -6.054 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.113 -3.816 -6.265 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.719 -5.686 -6.680 1.00 0.21 C ATOM 0 H LEU A 7 -5.361 -2.245 -3.230 1.00 0.18 H new ATOM 0 HA LEU A 7 -5.954 -4.476 -5.059 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.263 -3.597 -4.051 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.592 -5.315 -4.161 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.214 -3.619 -6.546 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -1.888 -3.800 -7.331 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.015 -2.809 -5.859 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.416 -4.482 -5.757 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.471 -5.640 -7.740 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.065 -6.404 -6.185 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.756 -6.000 -6.563 1.00 0.21 H new ATOM 97 N PRO A 8 -5.658 -6.138 -2.935 1.00 0.21 N ATOM 98 CA PRO A 8 -6.008 -6.921 -1.764 1.00 0.23 C ATOM 99 C PRO A 8 -4.862 -7.008 -0.772 1.00 0.21 C ATOM 100 O PRO A 8 -3.726 -6.641 -1.070 1.00 0.18 O ATOM 101 CB PRO A 8 -6.349 -8.279 -2.341 1.00 0.26 C ATOM 102 CG PRO A 8 -5.431 -8.415 -3.491 1.00 0.25 C ATOM 103 CD PRO A 8 -5.188 -7.017 -4.029 1.00 0.22 C ATOM 0 HA PRO A 8 -6.827 -6.480 -1.196 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.196 -9.074 -1.611 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.392 -8.330 -2.654 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.494 -8.879 -3.184 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.866 -9.054 -4.259 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.134 -6.851 -4.253 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.741 -6.840 -4.951 1.00 0.22 H new ATOM 111 N LYS A 9 -5.187 -7.482 0.411 1.00 0.23 N ATOM 112 CA LYS A 9 -4.215 -7.619 1.494 1.00 0.23 C ATOM 113 C LYS A 9 -2.975 -8.398 1.058 1.00 0.22 C ATOM 114 O LYS A 9 -1.916 -8.286 1.675 1.00 0.22 O ATOM 115 CB LYS A 9 -4.863 -8.311 2.695 1.00 0.26 C ATOM 116 CG LYS A 9 -6.191 -7.696 3.109 1.00 0.30 C ATOM 117 CD LYS A 9 -6.076 -6.948 4.428 1.00 1.00 C ATOM 118 CE LYS A 9 -7.320 -6.122 4.710 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.654 -6.096 6.161 1.00 2.12 N ATOM 0 H LYS A 9 -6.129 -7.785 0.657 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.895 -6.615 1.773 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.018 -9.363 2.457 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.176 -8.273 3.540 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.534 -7.013 2.332 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.943 -8.480 3.199 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.919 -7.660 5.239 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -5.203 -6.296 4.403 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.167 -5.103 4.355 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -8.162 -6.531 4.151 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -8.509 -5.522 6.310 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -7.825 -7.066 6.495 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -6.862 -5.682 6.692 1.00 2.12 H new ATOM 133 N SER A 10 -3.112 -9.197 0.006 1.00 0.22 N ATOM 134 CA SER A 10 -1.999 -10.002 -0.488 1.00 0.23 C ATOM 135 C SER A 10 -1.031 -9.182 -1.343 1.00 0.22 C ATOM 136 O SER A 10 0.112 -9.590 -1.551 1.00 0.24 O ATOM 137 CB SER A 10 -2.527 -11.187 -1.299 1.00 0.27 C ATOM 138 OG SER A 10 -1.777 -12.360 -1.036 1.00 1.24 O ATOM 0 H SER A 10 -3.979 -9.305 -0.520 1.00 0.22 H new ATOM 0 HA SER A 10 -1.449 -10.364 0.381 1.00 0.23 H new ATOM 0 HB2 SER A 10 -3.575 -11.360 -1.056 1.00 0.27 H new ATOM 0 HB3 SER A 10 -2.481 -10.953 -2.363 1.00 0.27 H new ATOM 0 HG SER A 10 -2.135 -13.103 -1.565 1.00 1.24 H new ATOM 144 N GLU A 11 -1.486 -8.040 -1.851 1.00 0.23 N ATOM 145 CA GLU A 11 -0.643 -7.199 -2.693 1.00 0.26 C ATOM 146 C GLU A 11 -0.043 -6.048 -1.910 1.00 0.26 C ATOM 147 O GLU A 11 1.103 -5.658 -2.130 1.00 0.30 O ATOM 148 CB GLU A 11 -1.482 -6.631 -3.829 1.00 0.31 C ATOM 149 CG GLU A 11 -1.233 -7.284 -5.177 1.00 0.38 C ATOM 150 CD GLU A 11 -0.529 -6.362 -6.153 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.279 -5.524 -5.700 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.784 -6.479 -7.370 1.00 1.31 O ATOM 0 H GLU A 11 -2.427 -7.678 -1.695 1.00 0.23 H new ATOM 0 HA GLU A 11 0.170 -7.815 -3.078 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.537 -6.739 -3.575 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.282 -5.563 -3.914 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.633 -8.183 -5.035 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.185 -7.600 -5.604 1.00 0.38 H new ATOM 159 N CYS A 12 -0.835 -5.500 -1.011 1.00 0.26 N ATOM 160 CA CYS A 12 -0.401 -4.380 -0.205 1.00 0.30 C ATOM 161 C CYS A 12 0.075 -4.855 1.154 1.00 0.24 C ATOM 162 O CYS A 12 -0.712 -5.316 1.981 1.00 0.28 O ATOM 163 CB CYS A 12 -1.542 -3.383 -0.071 1.00 0.46 C ATOM 164 SG CYS A 12 -1.560 -2.117 -1.361 1.00 0.80 S ATOM 0 H CYS A 12 -1.786 -5.815 -0.821 1.00 0.26 H new ATOM 0 HA CYS A 12 0.440 -3.887 -0.693 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.488 -3.923 -0.092 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.474 -2.896 0.902 1.00 0.46 H new ATOM 169 N THR A 13 1.376 -4.751 1.367 1.00 0.22 N ATOM 170 CA THR A 13 1.983 -5.179 2.613 1.00 0.20 C ATOM 171 C THR A 13 2.675 -4.008 3.292 1.00 0.22 C ATOM 172 O THR A 13 3.261 -3.158 2.623 1.00 0.23 O ATOM 173 CB THR A 13 2.984 -6.308 2.335 1.00 0.19 C ATOM 174 OG1 THR A 13 3.813 -5.984 1.235 1.00 0.19 O ATOM 175 CG2 THR A 13 2.315 -7.631 2.017 1.00 0.21 C ATOM 0 H THR A 13 2.035 -4.371 0.687 1.00 0.22 H new ATOM 0 HA THR A 13 1.206 -5.550 3.282 1.00 0.20 H new ATOM 0 HB THR A 13 3.562 -6.413 3.253 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.445 -6.716 1.075 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.077 -8.388 1.830 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.697 -7.938 2.861 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.690 -7.519 1.131 1.00 0.21 H new ATOM 183 N GLN A 14 2.616 -3.966 4.621 1.00 0.29 N ATOM 184 CA GLN A 14 3.260 -2.891 5.373 1.00 0.33 C ATOM 185 C GLN A 14 4.686 -2.697 4.870 1.00 0.28 C ATOM 186 O GLN A 14 5.228 -1.592 4.893 1.00 0.31 O ATOM 187 CB GLN A 14 3.251 -3.206 6.869 1.00 0.42 C ATOM 188 CG GLN A 14 1.883 -3.038 7.512 1.00 0.72 C ATOM 189 CD GLN A 14 0.941 -4.185 7.195 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.138 -4.027 6.146 1.00 1.81 O flip ATOM 191 NE2 GLN A 14 0.935 -5.205 7.885 1.00 0.77 N flip ATOM 0 H GLN A 14 2.134 -4.657 5.196 1.00 0.29 H new ATOM 0 HA GLN A 14 2.705 -1.966 5.221 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.592 -4.230 7.019 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.965 -2.555 7.374 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.001 -2.959 8.593 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.438 -2.103 7.171 1.00 0.72 H new ATOM 0 HE21 GLN A 14 1.567 -5.286 8.681 1.00 0.77 H new ATOM 0 HE22 GLN A 14 0.298 -5.969 7.660 1.00 0.77 H new ATOM 200 N PHE A 15 5.265 -3.787 4.380 1.00 0.25 N ATOM 201 CA PHE A 15 6.605 -3.773 3.821 1.00 0.26 C ATOM 202 C PHE A 15 6.687 -2.830 2.627 1.00 0.22 C ATOM 203 O PHE A 15 7.686 -2.139 2.433 1.00 0.24 O ATOM 204 CB PHE A 15 6.993 -5.191 3.399 1.00 0.29 C ATOM 205 CG PHE A 15 7.914 -5.875 4.366 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.265 -5.573 4.374 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.434 -6.815 5.263 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.123 -6.194 5.257 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.289 -7.442 6.150 1.00 1.17 C ATOM 210 CZ PHE A 15 9.635 -7.131 6.148 1.00 0.52 C ATOM 0 H PHE A 15 4.816 -4.703 4.361 1.00 0.25 H new ATOM 0 HA PHE A 15 7.299 -3.415 4.581 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.088 -5.788 3.288 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.471 -5.152 2.420 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.652 -4.842 3.680 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.382 -7.060 5.269 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.175 -5.949 5.252 1.00 1.29 H new ATOM 0 HE2 PHE A 15 7.905 -8.175 6.844 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.304 -7.619 6.841 1.00 0.52 H new ATOM 220 N ARG A 16 5.627 -2.810 1.829 1.00 0.19 N ATOM 221 CA ARG A 16 5.567 -1.959 0.648 1.00 0.20 C ATOM 222 C ARG A 16 5.772 -0.495 1.009 1.00 0.17 C ATOM 223 O ARG A 16 6.558 0.196 0.371 1.00 0.19 O ATOM 224 CB ARG A 16 4.232 -2.152 -0.074 1.00 0.32 C ATOM 225 CG ARG A 16 3.943 -3.596 -0.425 1.00 0.24 C ATOM 226 CD ARG A 16 4.888 -4.116 -1.497 1.00 0.40 C ATOM 227 NE ARG A 16 5.951 -4.945 -0.934 1.00 0.78 N ATOM 228 CZ ARG A 16 6.648 -5.837 -1.635 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.404 -6.014 -2.928 1.00 1.49 N ATOM 230 NH2 ARG A 16 7.593 -6.553 -1.042 1.00 1.39 N ATOM 0 H ARG A 16 4.793 -3.377 1.980 1.00 0.19 H new ATOM 0 HA ARG A 16 6.376 -2.252 -0.021 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.428 -1.771 0.556 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.231 -1.557 -0.987 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.033 -4.213 0.469 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.914 -3.687 -0.772 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.324 -4.696 -2.227 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.329 -3.274 -2.031 1.00 0.40 H new ATOM 0 HE ARG A 16 6.173 -4.834 0.055 1.00 0.78 H new ATOM 0 HH11 ARG A 16 5.679 -5.465 -3.390 1.00 1.49 H new ATOM 0 HH12 ARG A 16 6.942 -6.699 -3.459 1.00 1.49 H new ATOM 0 HH21 ARG A 16 7.786 -6.420 -0.049 1.00 1.39 H new ATOM 0 HH22 ARG A 16 8.127 -7.236 -1.579 1.00 1.39 H new ATOM 244 N CYS A 17 5.072 -0.021 2.032 1.00 0.24 N ATOM 245 CA CYS A 17 5.209 1.369 2.448 1.00 0.33 C ATOM 246 C CYS A 17 6.569 1.623 3.083 1.00 0.34 C ATOM 247 O CYS A 17 7.052 2.752 3.114 1.00 0.45 O ATOM 248 CB CYS A 17 4.102 1.758 3.420 1.00 0.48 C ATOM 249 SG CYS A 17 2.544 2.238 2.613 1.00 0.58 S ATOM 0 H CYS A 17 4.412 -0.570 2.583 1.00 0.24 H new ATOM 0 HA CYS A 17 5.124 1.987 1.554 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.909 0.920 4.090 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.449 2.586 4.038 1.00 0.48 H new ATOM 254 N ARG A 18 7.180 0.569 3.595 1.00 0.30 N ATOM 255 CA ARG A 18 8.487 0.686 4.231 1.00 0.40 C ATOM 256 C ARG A 18 9.548 1.122 3.253 1.00 0.41 C ATOM 257 O ARG A 18 10.365 1.999 3.530 1.00 0.51 O ATOM 258 CB ARG A 18 8.934 -0.669 4.781 1.00 0.45 C ATOM 259 CG ARG A 18 9.356 -0.629 6.241 1.00 0.60 C ATOM 260 CD ARG A 18 10.601 0.221 6.437 1.00 1.08 C ATOM 261 NE ARG A 18 10.697 0.747 7.796 1.00 1.48 N ATOM 262 CZ ARG A 18 10.976 0.000 8.863 1.00 2.14 C ATOM 263 NH1 ARG A 18 11.186 -1.304 8.732 1.00 2.62 N ATOM 264 NH2 ARG A 18 11.044 0.559 10.064 1.00 2.87 N ATOM 0 H ARG A 18 6.796 -0.376 3.585 1.00 0.30 H new ATOM 0 HA ARG A 18 8.378 1.426 5.024 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.119 -1.384 4.667 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.767 -1.037 4.182 1.00 0.45 H new ATOM 0 HG2 ARG A 18 8.542 -0.229 6.845 1.00 0.60 H new ATOM 0 HG3 ARG A 18 9.547 -1.643 6.594 1.00 0.60 H new ATOM 0 HD2 ARG A 18 11.486 -0.376 6.216 1.00 1.08 H new ATOM 0 HD3 ARG A 18 10.590 1.049 5.728 1.00 1.08 H new ATOM 0 HE ARG A 18 10.541 1.745 7.936 1.00 1.48 H new ATOM 0 HH11 ARG A 18 11.134 -1.739 7.811 1.00 2.62 H new ATOM 0 HH12 ARG A 18 11.399 -1.871 9.552 1.00 2.62 H new ATOM 0 HH21 ARG A 18 10.883 1.561 10.170 1.00 2.87 H new ATOM 0 HH22 ARG A 18 11.258 -0.013 10.881 1.00 2.87 H new ATOM 278 N THR A 19 9.573 0.422 2.146 1.00 0.36 N ATOM 279 CA THR A 19 10.580 0.623 1.137 1.00 0.41 C ATOM 280 C THR A 19 10.024 1.109 -0.208 1.00 0.38 C ATOM 281 O THR A 19 10.706 1.825 -0.941 1.00 0.59 O ATOM 282 CB THR A 19 11.307 -0.705 1.019 1.00 0.48 C ATOM 283 OG1 THR A 19 12.216 -0.716 -0.067 1.00 0.56 O ATOM 284 CG2 THR A 19 10.359 -1.872 0.870 1.00 0.46 C ATOM 0 H THR A 19 8.894 -0.304 1.920 1.00 0.36 H new ATOM 0 HA THR A 19 11.253 1.429 1.430 1.00 0.41 H new ATOM 0 HB THR A 19 11.858 -0.817 1.953 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.665 -1.586 -0.109 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.930 -2.797 0.790 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.706 -1.924 1.741 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.756 -1.739 -0.028 1.00 0.46 H new ATOM 292 N SER A 20 8.799 0.706 -0.540 1.00 0.33 N ATOM 293 CA SER A 20 8.184 1.097 -1.812 1.00 0.32 C ATOM 294 C SER A 20 7.184 2.242 -1.639 1.00 0.28 C ATOM 295 O SER A 20 6.196 2.116 -0.918 1.00 0.42 O ATOM 296 CB SER A 20 7.486 -0.106 -2.450 1.00 0.35 C ATOM 297 OG SER A 20 7.509 -0.018 -3.864 1.00 0.73 O ATOM 0 H SER A 20 8.214 0.113 0.048 1.00 0.33 H new ATOM 0 HA SER A 20 8.983 1.449 -2.465 1.00 0.32 H new ATOM 0 HB2 SER A 20 7.976 -1.026 -2.132 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.454 -0.158 -2.102 1.00 0.35 H new ATOM 0 HG SER A 20 7.058 -0.799 -4.248 1.00 0.73 H new ATOM 303 N MET A 21 7.448 3.359 -2.313 1.00 0.27 N ATOM 304 CA MET A 21 6.574 4.530 -2.239 1.00 0.25 C ATOM 305 C MET A 21 5.338 4.371 -3.125 1.00 0.25 C ATOM 306 O MET A 21 4.242 4.792 -2.758 1.00 0.38 O ATOM 307 CB MET A 21 7.343 5.789 -2.650 1.00 0.35 C ATOM 308 CG MET A 21 7.821 6.623 -1.473 1.00 0.42 C ATOM 309 SD MET A 21 6.491 7.569 -0.707 1.00 0.95 S ATOM 310 CE MET A 21 6.699 9.157 -1.511 1.00 1.66 C ATOM 0 H MET A 21 8.261 3.479 -2.918 1.00 0.27 H new ATOM 0 HA MET A 21 6.239 4.625 -1.206 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.204 5.498 -3.252 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.704 6.404 -3.284 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.272 5.968 -0.728 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.601 7.306 -1.810 1.00 0.42 H new ATOM 0 HE1 MET A 21 5.946 9.853 -1.141 1.00 1.66 H new ATOM 0 HE2 MET A 21 7.693 9.548 -1.293 1.00 1.66 H new ATOM 0 HE3 MET A 21 6.584 9.037 -2.588 1.00 1.66 H new ATOM 320 N LYS A 22 5.523 3.777 -4.298 1.00 0.28 N ATOM 321 CA LYS A 22 4.426 3.581 -5.244 1.00 0.35 C ATOM 322 C LYS A 22 3.240 2.859 -4.603 1.00 0.32 C ATOM 323 O LYS A 22 2.106 3.332 -4.666 1.00 0.47 O ATOM 324 CB LYS A 22 4.916 2.792 -6.459 1.00 0.45 C ATOM 325 CG LYS A 22 4.235 3.190 -7.759 1.00 0.58 C ATOM 326 CD LYS A 22 3.268 2.116 -8.236 1.00 1.33 C ATOM 327 CE LYS A 22 3.951 1.121 -9.160 1.00 1.62 C ATOM 328 NZ LYS A 22 3.568 1.331 -10.583 1.00 2.35 N ATOM 0 H LYS A 22 6.423 3.421 -4.619 1.00 0.28 H new ATOM 0 HA LYS A 22 4.085 4.567 -5.558 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.992 2.934 -6.564 1.00 0.45 H new ATOM 0 HB3 LYS A 22 4.750 1.729 -6.282 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.697 4.127 -7.617 1.00 0.58 H new ATOM 0 HG3 LYS A 22 4.989 3.368 -8.526 1.00 0.58 H new ATOM 0 HD2 LYS A 22 2.854 1.590 -7.376 1.00 1.33 H new ATOM 0 HD3 LYS A 22 2.432 2.583 -8.757 1.00 1.33 H new ATOM 0 HE2 LYS A 22 5.032 1.214 -9.058 1.00 1.62 H new ATOM 0 HE3 LYS A 22 3.688 0.107 -8.859 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 4.055 0.633 -11.180 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 2.539 1.217 -10.686 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 3.842 2.290 -10.878 1.00 2.35 H new ATOM 342 N TYR A 23 3.507 1.707 -4.004 1.00 0.24 N ATOM 343 CA TYR A 23 2.462 0.906 -3.369 1.00 0.23 C ATOM 344 C TYR A 23 1.686 1.697 -2.323 1.00 0.25 C ATOM 345 O TYR A 23 0.540 1.377 -2.011 1.00 0.33 O ATOM 346 CB TYR A 23 3.077 -0.318 -2.699 1.00 0.25 C ATOM 347 CG TYR A 23 3.397 -1.438 -3.653 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.096 -1.196 -4.825 1.00 1.16 C ATOM 349 CD2 TYR A 23 3.002 -2.736 -3.377 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.394 -2.223 -5.700 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.294 -3.769 -4.242 1.00 1.26 C ATOM 352 CZ TYR A 23 3.991 -3.509 -5.404 1.00 0.36 C ATOM 353 OH TYR A 23 4.285 -4.537 -6.271 1.00 0.44 O ATOM 0 H TYR A 23 4.441 1.302 -3.943 1.00 0.24 H new ATOM 0 HA TYR A 23 1.770 0.605 -4.155 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.991 -0.019 -2.186 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.390 -0.687 -1.938 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.412 -0.190 -5.058 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.456 -2.943 -2.469 1.00 1.26 H new ATOM 0 HE1 TYR A 23 4.939 -2.020 -6.610 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.979 -4.776 -4.011 1.00 1.26 H new ATOM 0 HH TYR A 23 3.931 -5.378 -5.913 1.00 0.44 H new ATOM 363 N ARG A 24 2.331 2.705 -1.760 1.00 0.25 N ATOM 364 CA ARG A 24 1.712 3.518 -0.712 1.00 0.29 C ATOM 365 C ARG A 24 0.693 4.508 -1.265 1.00 0.31 C ATOM 366 O ARG A 24 -0.479 4.484 -0.893 1.00 0.32 O ATOM 367 CB ARG A 24 2.780 4.292 0.068 1.00 0.35 C ATOM 368 CG ARG A 24 4.144 3.624 0.091 1.00 0.36 C ATOM 369 CD ARG A 24 5.096 4.336 1.039 1.00 0.31 C ATOM 370 NE ARG A 24 6.460 3.819 0.933 1.00 0.36 N ATOM 371 CZ ARG A 24 7.551 4.545 1.177 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.446 5.813 1.559 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.751 3.998 1.047 1.00 0.47 N ATOM 0 H ARG A 24 3.281 2.984 -2.006 1.00 0.25 H new ATOM 0 HA ARG A 24 1.190 2.825 -0.053 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.882 5.286 -0.368 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.437 4.427 1.094 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.036 2.583 0.396 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.565 3.619 -0.914 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.095 5.404 0.820 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.742 4.220 2.063 1.00 0.31 H new ATOM 0 HE ARG A 24 6.584 2.845 0.656 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.525 6.238 1.668 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.286 6.361 1.744 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.839 3.023 0.761 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.587 4.552 1.233 1.00 0.47 H new ATOM 387 N LEU A 25 1.154 5.401 -2.123 1.00 0.32 N ATOM 388 CA LEU A 25 0.294 6.428 -2.695 1.00 0.37 C ATOM 389 C LEU A 25 -0.297 6.013 -4.037 1.00 0.36 C ATOM 390 O LEU A 25 -1.445 6.330 -4.347 1.00 0.39 O ATOM 391 CB LEU A 25 1.096 7.715 -2.865 1.00 0.42 C ATOM 392 CG LEU A 25 2.006 8.091 -1.681 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.386 7.678 -0.348 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.386 7.465 -1.844 1.00 0.42 C ATOM 0 H LEU A 25 2.122 5.437 -2.441 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.539 6.581 -2.009 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.712 7.623 -3.759 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.400 8.535 -3.041 1.00 0.42 H new ATOM 0 HG LEU A 25 2.113 9.176 -1.678 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.054 7.958 0.466 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.428 8.182 -0.221 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.233 6.599 -0.337 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.014 7.743 -0.997 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.291 6.380 -1.885 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.842 7.824 -2.767 1.00 0.42 H new ATOM 406 N ASN A 26 0.507 5.340 -4.843 1.00 0.34 N ATOM 407 CA ASN A 26 0.084 4.920 -6.172 1.00 0.36 C ATOM 408 C ASN A 26 -0.938 3.782 -6.135 1.00 0.32 C ATOM 409 O ASN A 26 -1.875 3.764 -6.933 1.00 0.38 O ATOM 410 CB ASN A 26 1.307 4.509 -6.981 1.00 0.37 C ATOM 411 CG ASN A 26 1.125 4.742 -8.469 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.121 4.336 -9.054 1.00 1.22 O ATOM 413 ND2 ASN A 26 2.099 5.398 -9.089 1.00 1.28 N ATOM 0 H ASN A 26 1.461 5.071 -4.600 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.413 5.767 -6.645 1.00 0.36 H new ATOM 0 HB2 ASN A 26 2.174 5.070 -6.632 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.517 3.454 -6.805 1.00 0.37 H new ATOM 0 HD21 ASN A 26 2.032 5.583 -10.090 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.914 5.716 -8.564 1.00 1.28 H new ATOM 420 N LEU A 27 -0.769 2.838 -5.214 1.00 0.27 N ATOM 421 CA LEU A 27 -1.703 1.717 -5.109 1.00 0.27 C ATOM 422 C LEU A 27 -2.710 1.951 -3.978 1.00 0.25 C ATOM 423 O LEU A 27 -3.575 2.819 -4.093 1.00 0.28 O ATOM 424 CB LEU A 27 -0.949 0.397 -4.915 1.00 0.29 C ATOM 425 CG LEU A 27 -0.525 -0.301 -6.207 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.503 0.531 -6.954 1.00 0.91 C ATOM 427 CD2 LEU A 27 0.025 -1.686 -5.904 1.00 1.05 C ATOM 0 H LEU A 27 -0.006 2.824 -4.537 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.261 1.649 -6.043 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.060 0.589 -4.315 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.579 -0.283 -4.342 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.403 -0.409 -6.844 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.791 0.016 -7.870 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.074 1.502 -7.203 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.382 0.673 -6.326 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.323 -2.171 -6.834 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.891 -1.598 -5.247 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.743 -2.283 -5.413 1.00 1.05 H new ATOM 439 N CYS A 28 -2.607 1.189 -2.886 1.00 0.25 N ATOM 440 CA CYS A 28 -3.524 1.350 -1.769 1.00 0.23 C ATOM 441 C CYS A 28 -2.997 2.385 -0.791 1.00 0.22 C ATOM 442 O CYS A 28 -1.789 2.519 -0.600 1.00 0.22 O ATOM 443 CB CYS A 28 -3.664 0.025 -1.051 1.00 0.25 C ATOM 444 SG CYS A 28 -2.108 -0.499 -0.296 1.00 0.50 S ATOM 0 H CYS A 28 -1.903 0.463 -2.757 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.489 1.682 -2.151 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.431 0.108 -0.281 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.000 -0.736 -1.755 1.00 0.25 H new ATOM 449 N LYS A 29 -3.910 3.091 -0.157 1.00 0.24 N ATOM 450 CA LYS A 29 -3.555 4.097 0.824 1.00 0.27 C ATOM 451 C LYS A 29 -3.297 3.476 2.193 1.00 0.27 C ATOM 452 O LYS A 29 -2.231 3.639 2.776 1.00 0.30 O ATOM 453 CB LYS A 29 -4.659 5.147 0.915 1.00 0.33 C ATOM 454 CG LYS A 29 -4.766 6.016 -0.329 1.00 0.31 C ATOM 455 CD LYS A 29 -4.246 7.424 -0.078 1.00 0.81 C ATOM 456 CE LYS A 29 -2.895 7.649 -0.740 1.00 0.97 C ATOM 457 NZ LYS A 29 -3.006 8.511 -1.949 1.00 1.30 N ATOM 0 H LYS A 29 -4.914 2.985 -0.305 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.631 4.575 0.500 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.613 4.648 1.084 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.475 5.784 1.780 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.202 5.559 -1.142 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.806 6.064 -0.651 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -4.964 8.151 -0.459 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -4.159 7.594 0.995 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.213 8.111 -0.026 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -2.462 6.688 -1.018 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -2.064 8.640 -2.371 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -3.636 8.058 -2.641 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -3.395 9.437 -1.680 1.00 1.30 H new ATOM 471 N LYS A 30 -4.309 2.796 2.713 1.00 0.27 N ATOM 472 CA LYS A 30 -4.234 2.183 4.034 1.00 0.31 C ATOM 473 C LYS A 30 -3.559 0.811 4.049 1.00 0.29 C ATOM 474 O LYS A 30 -2.642 0.580 4.834 1.00 0.31 O ATOM 475 CB LYS A 30 -5.638 2.060 4.621 1.00 0.36 C ATOM 476 CG LYS A 30 -5.696 1.229 5.892 1.00 0.46 C ATOM 477 CD LYS A 30 -5.196 2.012 7.092 1.00 0.57 C ATOM 478 CE LYS A 30 -6.218 3.037 7.555 1.00 1.03 C ATOM 479 NZ LYS A 30 -7.336 2.405 8.308 1.00 1.66 N ATOM 0 H LYS A 30 -5.199 2.654 2.236 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.609 2.841 4.638 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -6.023 3.058 4.831 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.297 1.615 3.875 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.721 0.905 6.069 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -5.094 0.329 5.767 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.973 1.325 7.908 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -4.264 2.516 6.836 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -5.728 3.778 8.186 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.617 3.568 6.691 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -7.948 3.145 8.707 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -7.892 1.806 7.665 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -6.950 1.822 9.078 1.00 1.66 H new ATOM 493 N THR A 31 -4.057 -0.117 3.238 1.00 0.28 N ATOM 494 CA THR A 31 -3.529 -1.479 3.233 1.00 0.32 C ATOM 495 C THR A 31 -2.008 -1.520 3.154 1.00 0.30 C ATOM 496 O THR A 31 -1.379 -2.439 3.677 1.00 0.37 O ATOM 497 CB THR A 31 -4.130 -2.290 2.094 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.545 -2.288 2.167 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.672 -3.727 2.108 1.00 0.54 C ATOM 0 H THR A 31 -4.819 0.046 2.580 1.00 0.28 H new ATOM 0 HA THR A 31 -3.818 -1.924 4.185 1.00 0.32 H new ATOM 0 HB THR A 31 -3.789 -1.814 1.174 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.892 -3.129 1.804 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.129 -4.263 1.276 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.587 -3.764 2.011 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.969 -4.194 3.047 1.00 0.54 H new ATOM 507 N CYS A 32 -1.420 -0.532 2.506 1.00 0.24 N ATOM 508 CA CYS A 32 0.040 -0.486 2.380 1.00 0.26 C ATOM 509 C CYS A 32 0.676 -0.083 3.706 1.00 0.24 C ATOM 510 O CYS A 32 1.877 -0.256 3.915 1.00 0.26 O ATOM 511 CB CYS A 32 0.478 0.474 1.267 1.00 0.31 C ATOM 512 SG CYS A 32 2.271 0.794 1.215 1.00 0.89 S ATOM 0 H CYS A 32 -1.914 0.242 2.062 1.00 0.24 H new ATOM 0 HA CYS A 32 0.381 -1.486 2.112 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.166 0.064 0.306 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.045 1.422 1.394 1.00 0.31 H new ATOM 517 N GLY A 33 -0.148 0.442 4.602 1.00 0.24 N ATOM 518 CA GLY A 33 0.331 0.854 5.909 1.00 0.29 C ATOM 519 C GLY A 33 0.847 2.283 5.942 1.00 0.35 C ATOM 520 O GLY A 33 1.907 2.548 6.509 1.00 0.46 O ATOM 0 H GLY A 33 -1.145 0.591 4.447 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.478 0.751 6.633 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.128 0.181 6.224 1.00 0.29 H new ATOM 524 N THR A 34 0.099 3.210 5.346 1.00 0.34 N ATOM 525 CA THR A 34 0.503 4.616 5.334 1.00 0.44 C ATOM 526 C THR A 34 -0.656 5.537 5.711 1.00 0.52 C ATOM 527 O THR A 34 -0.445 6.596 6.304 1.00 0.68 O ATOM 528 CB THR A 34 1.064 5.017 3.968 1.00 0.51 C ATOM 529 OG1 THR A 34 1.308 6.411 3.917 1.00 1.06 O ATOM 530 CG2 THR A 34 0.159 4.671 2.809 1.00 0.54 C ATOM 0 H THR A 34 -0.782 3.017 4.869 1.00 0.34 H new ATOM 0 HA THR A 34 1.287 4.729 6.082 1.00 0.44 H new ATOM 0 HB THR A 34 1.985 4.444 3.864 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.668 6.648 3.037 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.626 4.987 1.876 1.00 0.54 H new ATOM 0 HG22 THR A 34 -0.007 3.594 2.786 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.796 5.183 2.928 1.00 0.54 H new ATOM 538 N CYS A 35 -1.878 5.136 5.370 1.00 0.49 N ATOM 539 CA CYS A 35 -3.059 5.943 5.685 1.00 0.62 C ATOM 540 C CYS A 35 -3.060 6.354 7.156 1.00 0.95 C ATOM 541 O CYS A 35 -2.867 7.556 7.434 1.00 1.71 O ATOM 542 CB CYS A 35 -4.342 5.173 5.356 1.00 1.04 C ATOM 543 SG CYS A 35 -5.876 5.992 5.913 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.253 5.469 8.016 1.00 1.64 O ATOM 0 H CYS A 35 -2.078 4.264 4.879 1.00 0.49 H new ATOM 0 HA CYS A 35 -3.023 6.844 5.073 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.395 5.023 4.278 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.286 4.185 5.813 1.00 1.04 H new ATOM 0 HG CYS A 35 -6.904 5.295 5.530 1.00 1.59 H new