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 Set 1.1: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 CYS SG : rot 180:sc= 0 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 110:sc= -3.21! USER MOD Single : A 14 GLN : amide:sc= -1.23 K(o=-1.2,f=-4.1!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -136:sc= 0.895 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= -0.229 X(o=-0.23,f=-0.041) USER MOD Single : A 30 LYS NZ :NH3+ -147:sc= 0 (180deg=-1.3) USER MOD Single : A 31 THR OG1 : rot -160:sc= -1.79! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -8.039 0.715 -0.099 1.00 0.20 N ATOM 46 CA ASP A 5 -6.977 -0.086 -0.683 1.00 0.25 C ATOM 47 C ASP A 5 -7.241 -0.393 -2.150 1.00 0.23 C ATOM 48 O ASP A 5 -8.282 -0.944 -2.508 1.00 0.26 O ATOM 49 CB ASP A 5 -6.814 -1.389 0.096 1.00 0.32 C ATOM 50 CG ASP A 5 -8.052 -2.262 0.031 1.00 0.40 C ATOM 51 OD1 ASP A 5 -9.171 -1.705 0.026 1.00 1.24 O ATOM 52 OD2 ASP A 5 -7.904 -3.501 -0.016 1.00 1.11 O ATOM 0 HA ASP A 5 -6.057 0.495 -0.623 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.962 -1.942 -0.300 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.589 -1.160 1.138 1.00 0.32 H new ATOM 57 N TYR A 6 -6.278 -0.041 -2.990 1.00 0.19 N ATOM 58 CA TYR A 6 -6.379 -0.281 -4.424 1.00 0.20 C ATOM 59 C TYR A 6 -6.146 -1.757 -4.752 1.00 0.19 C ATOM 60 O TYR A 6 -6.328 -2.180 -5.894 1.00 0.23 O ATOM 61 CB TYR A 6 -5.363 0.582 -5.177 1.00 0.20 C ATOM 62 CG TYR A 6 -5.895 1.158 -6.469 1.00 0.41 C ATOM 63 CD1 TYR A 6 -5.867 0.418 -7.645 1.00 1.24 C ATOM 64 CD2 TYR A 6 -6.425 2.441 -6.514 1.00 1.37 C ATOM 65 CE1 TYR A 6 -6.351 0.942 -8.829 1.00 1.33 C ATOM 66 CE2 TYR A 6 -6.911 2.971 -7.694 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.872 2.218 -8.848 1.00 0.94 C ATOM 68 OH TYR A 6 -7.355 2.743 -10.024 1.00 1.21 O ATOM 0 H TYR A 6 -5.412 0.415 -2.701 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.387 -0.012 -4.740 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -5.043 1.399 -4.530 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.479 -0.018 -5.394 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -5.461 -0.583 -7.634 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -6.458 3.034 -5.612 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -6.321 0.355 -9.735 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -7.320 3.971 -7.712 1.00 1.54 H new ATOM 0 HH TYR A 6 -7.687 3.651 -9.865 1.00 1.21 H new ATOM 78 N LEU A 7 -5.740 -2.538 -3.750 1.00 0.18 N ATOM 79 CA LEU A 7 -5.482 -3.961 -3.948 1.00 0.19 C ATOM 80 C LEU A 7 -5.803 -4.754 -2.687 1.00 0.20 C ATOM 81 O LEU A 7 -6.139 -4.175 -1.654 1.00 0.20 O ATOM 82 CB LEU A 7 -4.023 -4.176 -4.355 1.00 0.18 C ATOM 83 CG LEU A 7 -3.758 -4.043 -5.853 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.366 -3.490 -6.097 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.934 -5.381 -6.555 1.00 0.21 C ATOM 0 H LEU A 7 -5.584 -2.209 -2.797 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.131 -4.321 -4.747 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.401 -3.456 -3.823 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.711 -5.169 -4.030 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.485 -3.345 -6.268 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.193 -3.401 -7.169 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.278 -2.508 -5.633 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.626 -4.163 -5.664 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.740 -5.261 -7.621 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.234 -6.105 -6.138 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.954 -5.737 -6.410 1.00 0.21 H new ATOM 97 N PRO A 8 -5.698 -6.094 -2.744 1.00 0.21 N ATOM 98 CA PRO A 8 -5.970 -6.951 -1.605 1.00 0.23 C ATOM 99 C PRO A 8 -4.768 -7.082 -0.686 1.00 0.21 C ATOM 100 O PRO A 8 -3.655 -6.679 -1.023 1.00 0.18 O ATOM 101 CB PRO A 8 -6.328 -8.278 -2.243 1.00 0.26 C ATOM 102 CG PRO A 8 -5.481 -8.329 -3.453 1.00 0.25 C ATOM 103 CD PRO A 8 -5.283 -6.897 -3.915 1.00 0.22 C ATOM 0 HA PRO A 8 -6.760 -6.556 -0.966 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.119 -9.113 -1.574 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.387 -8.328 -2.494 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.523 -8.800 -3.234 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.957 -8.924 -4.233 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.245 -6.703 -4.187 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.890 -6.671 -4.792 1.00 0.22 H new ATOM 111 N LYS A 9 -5.019 -7.634 0.481 1.00 0.23 N ATOM 112 CA LYS A 9 -3.987 -7.822 1.499 1.00 0.23 C ATOM 113 C LYS A 9 -2.762 -8.550 0.948 1.00 0.22 C ATOM 114 O LYS A 9 -1.672 -8.453 1.512 1.00 0.22 O ATOM 115 CB LYS A 9 -4.560 -8.600 2.685 1.00 0.26 C ATOM 116 CG LYS A 9 -5.828 -7.988 3.257 1.00 0.30 C ATOM 117 CD LYS A 9 -5.532 -7.131 4.477 1.00 1.00 C ATOM 118 CE LYS A 9 -6.723 -6.262 4.849 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.827 -7.061 5.449 1.00 2.12 N ATOM 0 H LYS A 9 -5.942 -7.968 0.759 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.665 -6.833 1.824 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.769 -9.623 2.371 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -3.807 -8.656 3.471 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.316 -7.381 2.495 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.525 -8.781 3.528 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.271 -7.772 5.319 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.667 -6.499 4.278 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -6.406 -5.494 5.554 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -7.089 -5.747 3.960 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -8.620 -6.432 5.689 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -8.147 -7.778 4.767 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -7.486 -7.532 6.311 1.00 2.12 H new ATOM 133 N SER A 10 -2.944 -9.287 -0.140 1.00 0.22 N ATOM 134 CA SER A 10 -1.848 -10.038 -0.742 1.00 0.23 C ATOM 135 C SER A 10 -0.944 -9.149 -1.597 1.00 0.22 C ATOM 136 O SER A 10 0.198 -9.511 -1.878 1.00 0.24 O ATOM 137 CB SER A 10 -2.401 -11.184 -1.591 1.00 0.27 C ATOM 138 OG SER A 10 -1.659 -12.375 -1.388 1.00 1.24 O ATOM 0 H SER A 10 -3.837 -9.381 -0.623 1.00 0.22 H new ATOM 0 HA SER A 10 -1.243 -10.440 0.071 1.00 0.23 H new ATOM 0 HB2 SER A 10 -3.447 -11.356 -1.338 1.00 0.27 H new ATOM 0 HB3 SER A 10 -2.370 -10.908 -2.645 1.00 0.27 H new ATOM 0 HG SER A 10 -2.034 -13.092 -1.941 1.00 1.24 H new ATOM 144 N GLU A 11 -1.456 -7.998 -2.025 1.00 0.23 N ATOM 145 CA GLU A 11 -0.681 -7.089 -2.860 1.00 0.26 C ATOM 146 C GLU A 11 -0.079 -5.960 -2.048 1.00 0.26 C ATOM 147 O GLU A 11 1.043 -5.520 -2.300 1.00 0.30 O ATOM 148 CB GLU A 11 -1.594 -6.492 -3.922 1.00 0.31 C ATOM 149 CG GLU A 11 -1.404 -7.073 -5.311 1.00 0.38 C ATOM 150 CD GLU A 11 -0.734 -6.104 -6.265 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.093 -5.291 -5.801 1.00 1.31 O ATOM 152 OE2 GLU A 11 -1.035 -6.158 -7.476 1.00 1.16 O ATOM 0 H GLU A 11 -2.399 -7.675 -1.808 1.00 0.23 H new ATOM 0 HA GLU A 11 0.131 -7.657 -3.315 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.630 -6.640 -3.618 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.426 -5.416 -3.965 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.805 -7.981 -5.242 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.374 -7.362 -5.715 1.00 0.38 H new ATOM 159 N CYS A 12 -0.844 -5.484 -1.087 1.00 0.26 N ATOM 160 CA CYS A 12 -0.411 -4.392 -0.244 1.00 0.30 C ATOM 161 C CYS A 12 0.154 -4.922 1.060 1.00 0.24 C ATOM 162 O CYS A 12 -0.577 -5.422 1.916 1.00 0.28 O ATOM 163 CB CYS A 12 -1.583 -3.453 0.003 1.00 0.46 C ATOM 164 SG CYS A 12 -1.735 -2.136 -1.225 1.00 0.80 S ATOM 0 H CYS A 12 -1.775 -5.840 -0.871 1.00 0.26 H new ATOM 0 HA CYS A 12 0.383 -3.837 -0.744 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.505 -4.034 0.015 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.475 -3.005 0.991 1.00 0.46 H new ATOM 169 N THR A 13 1.467 -4.824 1.192 1.00 0.22 N ATOM 170 CA THR A 13 2.154 -5.305 2.377 1.00 0.20 C ATOM 171 C THR A 13 2.867 -4.162 3.080 1.00 0.22 C ATOM 172 O THR A 13 3.393 -3.259 2.431 1.00 0.23 O ATOM 173 CB THR A 13 3.156 -6.398 1.982 1.00 0.19 C ATOM 174 OG1 THR A 13 3.889 -6.017 0.834 1.00 0.19 O ATOM 175 CG2 THR A 13 2.495 -7.726 1.671 1.00 0.21 C ATOM 0 H THR A 13 2.080 -4.413 0.488 1.00 0.22 H new ATOM 0 HA THR A 13 1.421 -5.724 3.067 1.00 0.20 H new ATOM 0 HB THR A 13 3.807 -6.518 2.848 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.818 -5.832 1.086 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.257 -8.457 1.399 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.953 -8.077 2.549 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.799 -7.601 0.841 1.00 0.21 H new ATOM 183 N GLN A 14 2.896 -4.205 4.409 1.00 0.29 N ATOM 184 CA GLN A 14 3.568 -3.168 5.188 1.00 0.33 C ATOM 185 C GLN A 14 4.964 -2.925 4.625 1.00 0.28 C ATOM 186 O GLN A 14 5.503 -1.822 4.707 1.00 0.31 O ATOM 187 CB GLN A 14 3.638 -3.574 6.660 1.00 0.42 C ATOM 188 CG GLN A 14 2.310 -4.070 7.215 1.00 0.72 C ATOM 189 CD GLN A 14 1.165 -3.108 6.949 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.986 -2.128 7.672 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.379 -3.383 5.909 1.00 0.77 N ATOM 0 H GLN A 14 2.465 -4.942 4.967 1.00 0.29 H new ATOM 0 HA GLN A 14 2.999 -2.241 5.119 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.387 -4.357 6.778 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.973 -2.720 7.249 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.075 -5.038 6.773 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.406 -4.225 8.290 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.562 -4.206 5.335 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.406 -2.771 5.687 1.00 0.77 H new ATOM 200 N PHE A 15 5.520 -3.969 4.021 1.00 0.25 N ATOM 201 CA PHE A 15 6.828 -3.898 3.396 1.00 0.26 C ATOM 202 C PHE A 15 6.826 -2.890 2.250 1.00 0.22 C ATOM 203 O PHE A 15 7.810 -2.191 2.021 1.00 0.24 O ATOM 204 CB PHE A 15 7.216 -5.284 2.878 1.00 0.29 C ATOM 205 CG PHE A 15 8.189 -6.007 3.763 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.532 -5.671 3.749 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.764 -7.020 4.607 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.435 -6.330 4.559 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.662 -7.685 5.420 1.00 1.17 C ATOM 210 CZ PHE A 15 10.000 -7.339 5.396 1.00 0.52 C ATOM 0 H PHE A 15 5.075 -4.884 3.953 1.00 0.25 H new ATOM 0 HA PHE A 15 7.557 -3.567 4.136 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.315 -5.888 2.773 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.649 -5.182 1.883 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.878 -4.883 3.096 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.719 -7.293 4.630 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.480 -6.057 4.538 1.00 1.29 H new ATOM 0 HE2 PHE A 15 8.319 -8.474 6.073 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.704 -7.857 6.031 1.00 0.52 H new ATOM 220 N ARG A 16 5.709 -2.828 1.536 1.00 0.19 N ATOM 221 CA ARG A 16 5.563 -1.915 0.408 1.00 0.20 C ATOM 222 C ARG A 16 5.724 -0.466 0.838 1.00 0.17 C ATOM 223 O ARG A 16 6.390 0.314 0.163 1.00 0.19 O ATOM 224 CB ARG A 16 4.202 -2.116 -0.256 1.00 0.32 C ATOM 225 CG ARG A 16 3.937 -3.548 -0.664 1.00 0.24 C ATOM 226 CD ARG A 16 4.839 -3.984 -1.808 1.00 0.40 C ATOM 227 NE ARG A 16 5.848 -4.947 -1.372 1.00 0.78 N ATOM 228 CZ ARG A 16 6.477 -5.787 -2.192 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.211 -5.781 -3.493 1.00 1.49 N ATOM 230 NH2 ARG A 16 7.376 -6.634 -1.711 1.00 1.39 N ATOM 0 H ARG A 16 4.886 -3.402 1.719 1.00 0.19 H new ATOM 0 HA ARG A 16 6.353 -2.141 -0.309 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.420 -1.791 0.430 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.138 -1.477 -1.137 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.092 -4.205 0.192 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.894 -3.654 -0.962 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.233 -4.426 -2.599 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.332 -3.110 -2.235 1.00 0.40 H new ATOM 0 HE ARG A 16 6.085 -4.978 -0.380 1.00 0.78 H new ATOM 0 HH11 ARG A 16 5.521 -5.130 -3.870 1.00 1.49 H new ATOM 0 HH12 ARG A 16 6.696 -6.427 -4.116 1.00 1.49 H new ATOM 0 HH21 ARG A 16 7.586 -6.642 -0.713 1.00 1.39 H new ATOM 0 HH22 ARG A 16 7.858 -7.277 -2.339 1.00 1.39 H new ATOM 244 N CYS A 17 5.114 -0.100 1.955 1.00 0.24 N ATOM 245 CA CYS A 17 5.212 1.269 2.437 1.00 0.33 C ATOM 246 C CYS A 17 6.624 1.578 2.918 1.00 0.34 C ATOM 247 O CYS A 17 7.059 2.729 2.905 1.00 0.45 O ATOM 248 CB CYS A 17 4.214 1.534 3.562 1.00 0.48 C ATOM 249 SG CYS A 17 2.531 1.926 2.991 1.00 0.58 S ATOM 0 H CYS A 17 4.553 -0.722 2.538 1.00 0.24 H new ATOM 0 HA CYS A 17 4.973 1.925 1.600 1.00 0.33 H new ATOM 0 HB2 CYS A 17 4.171 0.657 4.208 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.581 2.361 4.170 1.00 0.48 H new ATOM 254 N ARG A 18 7.331 0.545 3.353 1.00 0.30 N ATOM 255 CA ARG A 18 8.693 0.708 3.850 1.00 0.40 C ATOM 256 C ARG A 18 9.650 1.149 2.772 1.00 0.41 C ATOM 257 O ARG A 18 10.464 2.054 2.959 1.00 0.51 O ATOM 258 CB ARG A 18 9.224 -0.625 4.380 1.00 0.45 C ATOM 259 CG ARG A 18 9.768 -0.549 5.797 1.00 0.60 C ATOM 260 CD ARG A 18 10.290 -1.897 6.266 1.00 1.08 C ATOM 261 NE ARG A 18 9.947 -2.162 7.662 1.00 1.48 N ATOM 262 CZ ARG A 18 8.711 -2.410 8.088 1.00 2.14 C ATOM 263 NH1 ARG A 18 7.697 -2.424 7.231 1.00 2.62 N ATOM 264 NH2 ARG A 18 8.487 -2.645 9.374 1.00 2.87 N ATOM 0 H ARG A 18 6.986 -0.415 3.373 1.00 0.30 H new ATOM 0 HA ARG A 18 8.640 1.468 4.630 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.423 -1.363 4.348 1.00 0.45 H new ATOM 0 HB3 ARG A 18 10.012 -0.981 3.717 1.00 0.45 H new ATOM 0 HG2 ARG A 18 10.570 0.188 5.841 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.983 -0.207 6.471 1.00 0.60 H new ATOM 0 HD2 ARG A 18 9.877 -2.685 5.636 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.373 -1.928 6.147 1.00 1.08 H new ATOM 0 HE ARG A 18 10.700 -2.156 8.350 1.00 1.48 H new ATOM 0 HH11 ARG A 18 7.864 -2.244 6.241 1.00 2.62 H new ATOM 0 HH12 ARG A 18 6.751 -2.615 7.563 1.00 2.62 H new ATOM 0 HH21 ARG A 18 9.262 -2.636 10.037 1.00 2.87 H new ATOM 0 HH22 ARG A 18 7.539 -2.835 9.700 1.00 2.87 H new ATOM 278 N THR A 19 9.599 0.429 1.680 1.00 0.36 N ATOM 279 CA THR A 19 10.510 0.642 0.584 1.00 0.41 C ATOM 280 C THR A 19 9.821 1.087 -0.710 1.00 0.38 C ATOM 281 O THR A 19 10.407 1.817 -1.509 1.00 0.59 O ATOM 282 CB THR A 19 11.262 -0.667 0.420 1.00 0.48 C ATOM 283 OG1 THR A 19 12.077 -0.668 -0.739 1.00 0.56 O ATOM 284 CG2 THR A 19 10.337 -1.859 0.364 1.00 0.46 C ATOM 0 H THR A 19 8.925 -0.321 1.526 1.00 0.36 H new ATOM 0 HA THR A 19 11.185 1.469 0.805 1.00 0.41 H new ATOM 0 HB THR A 19 11.893 -0.752 1.305 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.545 -1.526 -0.809 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.924 -2.770 0.246 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.760 -1.916 1.287 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.658 -1.753 -0.482 1.00 0.46 H new ATOM 292 N SER A 20 8.585 0.643 -0.918 1.00 0.33 N ATOM 293 CA SER A 20 7.837 0.996 -2.125 1.00 0.32 C ATOM 294 C SER A 20 7.048 2.292 -1.937 1.00 0.28 C ATOM 295 O SER A 20 6.078 2.335 -1.181 1.00 0.42 O ATOM 296 CB SER A 20 6.887 -0.140 -2.510 1.00 0.35 C ATOM 297 OG SER A 20 7.342 -0.814 -3.671 1.00 0.73 O ATOM 0 H SER A 20 8.079 0.040 -0.270 1.00 0.33 H new ATOM 0 HA SER A 20 8.558 1.153 -2.927 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.806 -0.846 -1.684 1.00 0.35 H new ATOM 0 HB3 SER A 20 5.889 0.260 -2.686 1.00 0.35 H new ATOM 0 HG SER A 20 6.586 -0.975 -4.273 1.00 0.73 H new ATOM 303 N MET A 21 7.471 3.343 -2.634 1.00 0.27 N ATOM 304 CA MET A 21 6.807 4.641 -2.547 1.00 0.25 C ATOM 305 C MET A 21 5.534 4.682 -3.389 1.00 0.25 C ATOM 306 O MET A 21 4.614 5.448 -3.100 1.00 0.38 O ATOM 307 CB MET A 21 7.760 5.752 -2.997 1.00 0.35 C ATOM 308 CG MET A 21 8.408 6.504 -1.846 1.00 0.42 C ATOM 309 SD MET A 21 10.107 5.982 -1.542 1.00 0.95 S ATOM 310 CE MET A 21 10.809 7.487 -0.870 1.00 1.66 C ATOM 0 H MET A 21 8.271 3.321 -3.266 1.00 0.27 H new ATOM 0 HA MET A 21 6.527 4.798 -1.505 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.541 5.318 -3.621 1.00 0.35 H new ATOM 0 HB3 MET A 21 7.211 6.460 -3.619 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.394 7.572 -2.062 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.819 6.353 -0.942 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.860 7.323 -0.631 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.724 8.288 -1.605 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.271 7.767 0.036 1.00 1.66 H new ATOM 320 N LYS A 22 5.491 3.869 -4.436 1.00 0.28 N ATOM 321 CA LYS A 22 4.334 3.829 -5.325 1.00 0.35 C ATOM 322 C LYS A 22 3.186 3.016 -4.728 1.00 0.32 C ATOM 323 O LYS A 22 2.039 3.152 -5.146 1.00 0.47 O ATOM 324 CB LYS A 22 4.736 3.242 -6.680 1.00 0.45 C ATOM 325 CG LYS A 22 3.625 3.288 -7.718 1.00 0.58 C ATOM 326 CD LYS A 22 3.189 1.892 -8.135 1.00 1.33 C ATOM 327 CE LYS A 22 4.292 1.166 -8.888 1.00 1.62 C ATOM 328 NZ LYS A 22 3.933 -0.252 -9.166 1.00 2.35 N ATOM 0 H LYS A 22 6.242 3.228 -4.692 1.00 0.28 H new ATOM 0 HA LYS A 22 3.984 4.853 -5.457 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.600 3.787 -7.061 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.048 2.207 -6.540 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.771 3.831 -7.313 1.00 0.58 H new ATOM 0 HG3 LYS A 22 3.967 3.839 -8.594 1.00 0.58 H new ATOM 0 HD2 LYS A 22 2.911 1.317 -7.251 1.00 1.33 H new ATOM 0 HD3 LYS A 22 2.301 1.959 -8.764 1.00 1.33 H new ATOM 0 HE2 LYS A 22 4.490 1.681 -9.828 1.00 1.62 H new ATOM 0 HE3 LYS A 22 5.213 1.200 -8.305 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 4.711 -0.712 -9.681 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 3.769 -0.751 -8.268 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 3.069 -0.284 -9.743 1.00 2.35 H new ATOM 342 N TYR A 23 3.496 2.159 -3.763 1.00 0.24 N ATOM 343 CA TYR A 23 2.480 1.320 -3.136 1.00 0.23 C ATOM 344 C TYR A 23 1.733 2.049 -2.023 1.00 0.25 C ATOM 345 O TYR A 23 0.551 1.796 -1.790 1.00 0.33 O ATOM 346 CB TYR A 23 3.122 0.059 -2.569 1.00 0.25 C ATOM 347 CG TYR A 23 3.490 -0.956 -3.621 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.329 -0.617 -4.673 1.00 1.26 C ATOM 349 CD2 TYR A 23 3.000 -2.252 -3.561 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.669 -1.544 -5.639 1.00 1.26 C ATOM 351 CE2 TYR A 23 3.335 -3.185 -4.521 1.00 1.18 C ATOM 352 CZ TYR A 23 4.169 -2.827 -5.559 1.00 0.36 C ATOM 353 OH TYR A 23 4.506 -3.754 -6.518 1.00 0.44 O ATOM 0 H TYR A 23 4.439 2.026 -3.398 1.00 0.24 H new ATOM 0 HA TYR A 23 1.757 1.060 -3.909 1.00 0.23 H new ATOM 0 HB2 TYR A 23 4.018 0.336 -2.014 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.435 -0.400 -1.858 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.722 0.387 -4.737 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.346 -2.536 -2.750 1.00 1.16 H new ATOM 0 HE1 TYR A 23 5.323 -1.266 -6.452 1.00 1.26 H new ATOM 0 HE2 TYR A 23 2.946 -4.191 -4.460 1.00 1.18 H new ATOM 0 HH TYR A 23 4.071 -4.608 -6.314 1.00 0.44 H new ATOM 363 N ARG A 24 2.433 2.928 -1.321 1.00 0.25 N ATOM 364 CA ARG A 24 1.835 3.662 -0.208 1.00 0.29 C ATOM 365 C ARG A 24 0.724 4.602 -0.658 1.00 0.31 C ATOM 366 O ARG A 24 -0.413 4.507 -0.199 1.00 0.32 O ATOM 367 CB ARG A 24 2.893 4.496 0.521 1.00 0.35 C ATOM 368 CG ARG A 24 4.190 3.768 0.802 1.00 0.36 C ATOM 369 CD ARG A 24 5.389 4.685 0.653 1.00 0.31 C ATOM 370 NE ARG A 24 6.650 3.943 0.673 1.00 0.36 N ATOM 371 CZ ARG A 24 7.825 4.487 0.985 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.910 5.776 1.292 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.919 3.739 0.994 1.00 0.47 N ATOM 0 H ARG A 24 3.412 3.152 -1.499 1.00 0.25 H new ATOM 0 HA ARG A 24 1.411 2.909 0.456 1.00 0.29 H new ATOM 0 HB2 ARG A 24 3.111 5.382 -0.075 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.475 4.843 1.466 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.167 3.360 1.812 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.290 2.924 0.119 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.308 5.239 -0.283 1.00 0.31 H new ATOM 0 HD3 ARG A 24 5.387 5.419 1.459 1.00 0.31 H new ATOM 0 HE ARG A 24 6.628 2.952 0.434 1.00 0.36 H new ATOM 0 HH11 ARG A 24 7.072 6.357 1.290 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.814 6.185 1.530 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.861 2.747 0.762 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.819 4.155 1.233 1.00 0.47 H new ATOM 387 N LEU A 25 1.084 5.547 -1.510 1.00 0.32 N ATOM 388 CA LEU A 25 0.145 6.561 -1.977 1.00 0.37 C ATOM 389 C LEU A 25 -0.544 6.208 -3.294 1.00 0.36 C ATOM 390 O LEU A 25 -1.736 6.464 -3.463 1.00 0.39 O ATOM 391 CB LEU A 25 0.893 7.883 -2.133 1.00 0.42 C ATOM 392 CG LEU A 25 1.875 8.224 -0.995 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.388 7.674 0.346 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.270 7.697 -1.310 1.00 0.42 C ATOM 0 H LEU A 25 2.024 5.636 -1.896 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.646 6.631 -1.230 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.445 7.860 -3.072 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.162 8.688 -2.213 1.00 0.42 H new ATOM 0 HG LEU A 25 1.922 9.310 -0.915 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.104 7.932 1.127 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.417 8.107 0.586 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.296 6.590 0.283 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.947 7.949 -0.494 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.232 6.614 -1.429 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.630 8.151 -2.233 1.00 0.42 H new ATOM 406 N ASN A 26 0.213 5.675 -4.240 1.00 0.34 N ATOM 407 CA ASN A 26 -0.332 5.356 -5.556 1.00 0.36 C ATOM 408 C ASN A 26 -1.280 4.155 -5.534 1.00 0.32 C ATOM 409 O ASN A 26 -2.297 4.159 -6.228 1.00 0.38 O ATOM 410 CB ASN A 26 0.810 5.122 -6.537 1.00 0.37 C ATOM 411 CG ASN A 26 0.592 5.830 -7.860 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.669 5.218 -8.926 1.00 1.22 O ATOM 413 ND2 ASN A 26 0.318 7.128 -7.798 1.00 1.28 N ATOM 0 H ASN A 26 1.202 5.454 -4.125 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.929 6.209 -5.878 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.743 5.468 -6.093 1.00 0.37 H new ATOM 0 HB3 ASN A 26 0.919 4.052 -6.715 1.00 0.37 H new ATOM 0 HD21 ASN A 26 0.162 7.658 -8.656 1.00 1.28 H new ATOM 0 HD22 ASN A 26 0.264 7.595 -6.893 1.00 1.28 H new ATOM 420 N LEU A 27 -0.968 3.134 -4.740 1.00 0.27 N ATOM 421 CA LEU A 27 -1.836 1.960 -4.661 1.00 0.27 C ATOM 422 C LEU A 27 -2.836 2.113 -3.510 1.00 0.25 C ATOM 423 O LEU A 27 -3.745 2.940 -3.590 1.00 0.28 O ATOM 424 CB LEU A 27 -1.009 0.676 -4.519 1.00 0.29 C ATOM 425 CG LEU A 27 -0.665 -0.018 -5.837 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.333 0.805 -6.631 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.122 -1.414 -5.574 1.00 1.05 C ATOM 0 H LEU A 27 -0.136 3.093 -4.151 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.401 1.883 -5.590 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.082 0.914 -3.998 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.558 -0.024 -3.889 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.576 -0.108 -6.428 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.565 0.294 -7.565 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -0.094 1.784 -6.849 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.246 0.929 -6.049 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.118 -1.895 -6.522 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.778 -1.345 -4.963 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.873 -2.003 -5.048 1.00 1.05 H new ATOM 439 N CYS A 28 -2.677 1.336 -2.437 1.00 0.25 N ATOM 440 CA CYS A 28 -3.580 1.430 -1.303 1.00 0.23 C ATOM 441 C CYS A 28 -3.024 2.387 -0.262 1.00 0.22 C ATOM 442 O CYS A 28 -1.811 2.493 -0.084 1.00 0.22 O ATOM 443 CB CYS A 28 -3.732 0.060 -0.678 1.00 0.25 C ATOM 444 SG CYS A 28 -2.163 -0.566 -0.040 1.00 0.50 S ATOM 0 H CYS A 28 -1.936 0.642 -2.335 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.545 1.800 -1.648 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.460 0.109 0.132 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.126 -0.636 -1.419 1.00 0.25 H new ATOM 449 N LYS A 29 -3.916 3.058 0.438 1.00 0.24 N ATOM 450 CA LYS A 29 -3.521 3.984 1.481 1.00 0.27 C ATOM 451 C LYS A 29 -3.239 3.255 2.788 1.00 0.27 C ATOM 452 O LYS A 29 -2.158 3.357 3.355 1.00 0.30 O ATOM 453 CB LYS A 29 -4.604 5.042 1.686 1.00 0.33 C ATOM 454 CG LYS A 29 -4.788 5.951 0.481 1.00 0.31 C ATOM 455 CD LYS A 29 -4.244 7.347 0.745 1.00 0.81 C ATOM 456 CE LYS A 29 -5.332 8.285 1.245 1.00 0.97 C ATOM 457 NZ LYS A 29 -5.266 8.477 2.720 1.00 1.30 N ATOM 0 H LYS A 29 -4.924 2.979 0.303 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.601 4.475 1.166 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.549 4.547 1.907 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.351 5.649 2.555 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.281 5.519 -0.382 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.847 6.014 0.230 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -3.442 7.293 1.482 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.809 7.748 -0.170 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -5.235 9.251 0.749 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -6.309 7.884 0.975 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -6.024 9.123 3.020 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -5.384 7.559 3.195 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -4.344 8.883 2.976 1.00 1.30 H new ATOM 471 N LYS A 30 -4.249 2.551 3.278 1.00 0.27 N ATOM 472 CA LYS A 30 -4.150 1.838 4.544 1.00 0.31 C ATOM 473 C LYS A 30 -3.497 0.460 4.440 1.00 0.29 C ATOM 474 O LYS A 30 -2.566 0.158 5.185 1.00 0.31 O ATOM 475 CB LYS A 30 -5.537 1.691 5.163 1.00 0.36 C ATOM 476 CG LYS A 30 -5.550 0.812 6.400 1.00 0.46 C ATOM 477 CD LYS A 30 -4.960 1.532 7.598 1.00 0.57 C ATOM 478 CE LYS A 30 -5.995 2.403 8.292 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.369 3.550 9.005 1.00 1.66 N ATOM 0 H LYS A 30 -5.153 2.458 2.814 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.498 2.441 5.175 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.918 2.679 5.423 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.217 1.272 4.421 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.573 0.510 6.623 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.984 -0.099 6.206 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.566 0.802 8.304 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -4.121 2.149 7.276 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.706 2.778 7.556 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.560 1.799 9.002 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -5.921 3.772 9.858 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.397 3.301 9.277 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -5.351 4.380 8.379 1.00 1.66 H new ATOM 493 N THR A 31 -4.023 -0.401 3.574 1.00 0.28 N ATOM 494 CA THR A 31 -3.508 -1.764 3.464 1.00 0.32 C ATOM 495 C THR A 31 -1.992 -1.809 3.332 1.00 0.30 C ATOM 496 O THR A 31 -1.356 -2.771 3.762 1.00 0.37 O ATOM 497 CB THR A 31 -4.149 -2.499 2.295 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.559 -2.516 2.425 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.680 -3.930 2.191 1.00 0.54 C ATOM 0 H THR A 31 -4.796 -0.184 2.945 1.00 0.28 H new ATOM 0 HA THR A 31 -3.773 -2.266 4.394 1.00 0.32 H new ATOM 0 HB THR A 31 -3.849 -1.957 1.398 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.930 -3.234 1.871 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.166 -4.411 1.342 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.599 -3.949 2.050 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.936 -4.464 3.106 1.00 0.54 H new ATOM 507 N CYS A 32 -1.416 -0.779 2.742 1.00 0.24 N ATOM 508 CA CYS A 32 0.039 -0.740 2.571 1.00 0.26 C ATOM 509 C CYS A 32 0.720 -0.440 3.903 1.00 0.24 C ATOM 510 O CYS A 32 1.922 -0.649 4.061 1.00 0.26 O ATOM 511 CB CYS A 32 0.452 0.293 1.514 1.00 0.31 C ATOM 512 SG CYS A 32 2.239 0.638 1.454 1.00 0.89 S ATOM 0 H CYS A 32 -1.915 0.032 2.376 1.00 0.24 H new ATOM 0 HA CYS A 32 0.362 -1.721 2.221 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.130 -0.059 0.534 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.079 1.225 1.708 1.00 0.31 H new ATOM 517 N GLY A 33 -0.065 0.034 4.860 1.00 0.24 N ATOM 518 CA GLY A 33 0.465 0.341 6.177 1.00 0.29 C ATOM 519 C GLY A 33 0.967 1.770 6.317 1.00 0.35 C ATOM 520 O GLY A 33 1.976 2.010 6.981 1.00 0.46 O ATOM 0 H GLY A 33 -1.063 0.213 4.749 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.311 0.164 6.922 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.282 -0.345 6.399 1.00 0.29 H new ATOM 524 N THR A 34 0.266 2.725 5.708 1.00 0.34 N ATOM 525 CA THR A 34 0.665 4.132 5.798 1.00 0.44 C ATOM 526 C THR A 34 -0.487 5.007 6.283 1.00 0.52 C ATOM 527 O THR A 34 -0.270 6.005 6.971 1.00 0.68 O ATOM 528 CB THR A 34 1.176 4.653 4.452 1.00 0.51 C ATOM 529 OG1 THR A 34 1.386 6.052 4.507 1.00 1.06 O ATOM 530 CG2 THR A 34 0.241 4.380 3.298 1.00 0.54 C ATOM 0 H THR A 34 -0.572 2.555 5.152 1.00 0.34 H new ATOM 0 HA THR A 34 1.475 4.186 6.525 1.00 0.44 H new ATOM 0 HB THR A 34 2.106 4.113 4.274 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.714 6.368 3.639 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.671 4.778 2.379 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.095 3.305 3.194 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.719 4.860 3.487 1.00 0.54 H new ATOM 538 N CYS A 35 -1.710 4.635 5.922 1.00 0.49 N ATOM 539 CA CYS A 35 -2.888 5.399 6.326 1.00 0.62 C ATOM 540 C CYS A 35 -2.964 5.523 7.845 1.00 0.95 C ATOM 541 O CYS A 35 -3.728 6.384 8.331 1.00 1.71 O ATOM 542 CB CYS A 35 -4.160 4.740 5.794 1.00 1.04 C ATOM 543 SG CYS A 35 -5.588 5.866 5.660 1.00 1.59 S ATOM 544 OXT CYS A 35 -2.259 4.758 8.537 1.00 1.64 O ATOM 0 H CYS A 35 -1.913 3.813 5.353 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.801 6.399 5.901 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.952 4.317 4.811 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.427 3.910 6.449 1.00 1.04 H new ATOM 0 HG CYS A 35 -6.613 5.213 5.199 1.00 1.59 H new