USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.292 F(o=-1.1,f=0.29) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.056 3.807 5.754 1.00 0.00 N ATOM 28 CA GLY A 2 1.167 4.833 4.779 1.00 0.00 C ATOM 29 C GLY A 2 0.895 4.374 3.387 1.00 0.00 C ATOM 30 O GLY A 2 1.746 4.451 2.513 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.473 5.635 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.171 5.255 4.822 1.00 0.00 H new ATOM 34 N CYS A 3 -0.284 3.932 3.166 1.00 0.00 N ATOM 35 CA CYS A 3 -0.697 3.518 1.841 1.00 0.00 C ATOM 36 C CYS A 3 -1.364 4.667 1.116 1.00 0.00 C ATOM 37 O CYS A 3 -1.945 4.517 0.036 1.00 0.00 O ATOM 38 CB CYS A 3 -1.552 2.281 1.903 1.00 0.00 C ATOM 39 SG CYS A 3 -0.631 0.869 2.558 1.00 0.00 S ATOM 0 H CYS A 3 -1.004 3.839 3.883 1.00 0.00 H new ATOM 0 HA CYS A 3 0.184 3.246 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.423 2.471 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.923 2.044 0.906 1.00 0.00 H new ATOM 44 N CYS A 4 -1.346 5.796 1.762 1.00 0.00 N ATOM 45 CA CYS A 4 -1.671 7.037 1.133 1.00 0.00 C ATOM 46 C CYS A 4 -0.372 7.802 0.980 1.00 0.00 C ATOM 47 O CYS A 4 -0.146 8.476 -0.018 1.00 0.00 O ATOM 48 CB CYS A 4 -2.697 7.821 1.948 1.00 0.00 C ATOM 49 SG CYS A 4 -4.229 6.884 2.289 1.00 0.00 S ATOM 0 H CYS A 4 -1.103 5.879 2.749 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.131 6.870 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.246 8.120 2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.952 8.736 1.413 1.00 0.00 H new ATOM 54 N ASN A 5 0.501 7.623 1.971 1.00 0.00 N ATOM 55 CA ASN A 5 1.833 8.196 2.008 1.00 0.00 C ATOM 56 C ASN A 5 2.512 7.710 3.288 1.00 0.00 C ATOM 57 O ASN A 5 1.973 7.903 4.381 1.00 0.00 O ATOM 58 CB ASN A 5 1.750 9.720 2.024 1.00 0.00 C ATOM 59 CG ASN A 5 3.081 10.388 1.753 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.854 10.662 2.662 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.347 10.681 0.508 1.00 0.00 N ATOM 0 H ASN A 5 0.288 7.057 2.792 1.00 0.00 H new ATOM 0 HA ASN A 5 2.399 7.891 1.128 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.027 10.047 1.277 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.376 10.048 2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.220 11.152 0.270 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.682 10.439 -0.226 1.00 0.00 H new ATOM 68 N GLY A 6 3.625 7.028 3.158 1.00 0.00 N ATOM 69 CA GLY A 6 4.356 6.562 4.332 1.00 0.00 C ATOM 70 C GLY A 6 4.580 5.052 4.355 1.00 0.00 C ATOM 71 O GLY A 6 4.364 4.401 5.378 1.00 0.00 O ATOM 0 H GLY A 6 4.048 6.781 2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.322 7.065 4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.809 6.853 5.229 1.00 0.00 H new ATOM 75 N ARG A 7 4.984 4.504 3.239 1.00 0.00 N ATOM 76 CA ARG A 7 5.283 3.085 3.102 1.00 0.00 C ATOM 77 C ARG A 7 6.147 2.971 1.855 1.00 0.00 C ATOM 78 O ARG A 7 6.318 3.984 1.161 1.00 0.00 O ATOM 79 CB ARG A 7 3.962 2.252 2.976 1.00 0.00 C ATOM 80 CG ARG A 7 4.121 0.721 2.845 1.00 0.00 C ATOM 81 CD ARG A 7 4.802 0.073 4.053 1.00 0.00 C ATOM 82 NE ARG A 7 4.020 0.169 5.288 1.00 0.00 N ATOM 83 CZ ARG A 7 4.436 -0.297 6.486 1.00 0.00 C ATOM 84 NH1 ARG A 7 5.619 -0.894 6.600 1.00 0.00 N ATOM 85 NH2 ARG A 7 3.657 -0.178 7.557 1.00 0.00 N ATOM 0 H ARG A 7 5.120 5.034 2.378 1.00 0.00 H new ATOM 0 HA ARG A 7 5.803 2.687 3.974 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.345 2.457 3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.413 2.613 2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.137 0.272 2.708 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.700 0.499 1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.991 -0.978 3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.772 0.545 4.209 1.00 0.00 H new ATOM 0 HE ARG A 7 3.104 0.616 5.241 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.217 -1.002 5.781 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.928 -1.244 7.507 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.742 0.266 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.974 -0.531 8.460 1.00 0.00 H new ATOM 99 N GLY A 8 6.711 1.803 1.585 1.00 0.00 N ATOM 100 CA GLY A 8 7.542 1.602 0.413 1.00 0.00 C ATOM 101 C GLY A 8 6.747 1.581 -0.882 1.00 0.00 C ATOM 102 O GLY A 8 6.614 0.532 -1.525 1.00 0.00 O ATOM 0 H GLY A 8 6.605 0.974 2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.287 2.396 0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.084 0.662 0.516 1.00 0.00 H new ATOM 106 N GLY A 9 6.202 2.723 -1.232 1.00 0.00 N ATOM 107 CA GLY A 9 5.472 2.879 -2.447 1.00 0.00 C ATOM 108 C GLY A 9 4.072 2.327 -2.368 1.00 0.00 C ATOM 109 O GLY A 9 3.591 1.935 -1.284 1.00 0.00 O ATOM 0 H GLY A 9 6.259 3.572 -0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.425 3.937 -2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.009 2.379 -3.254 1.00 0.00 H new ATOM 113 N CYS A 10 3.404 2.334 -3.486 1.00 0.00 N ATOM 114 CA CYS A 10 2.084 1.761 -3.594 1.00 0.00 C ATOM 115 C CYS A 10 2.213 0.343 -4.046 1.00 0.00 C ATOM 116 O CYS A 10 1.458 -0.549 -3.614 1.00 0.00 O ATOM 117 CB CYS A 10 1.215 2.543 -4.576 1.00 0.00 C ATOM 118 SG CYS A 10 -0.409 1.788 -4.925 1.00 0.00 S ATOM 0 H CYS A 10 3.757 2.738 -4.354 1.00 0.00 H new ATOM 0 HA CYS A 10 1.600 1.806 -2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.057 3.546 -4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.759 2.652 -5.514 1.00 0.00 H new ATOM 123 N SER A 11 3.197 0.112 -4.874 1.00 0.00 N ATOM 124 CA SER A 11 3.437 -1.184 -5.394 1.00 0.00 C ATOM 125 C SER A 11 4.292 -1.938 -4.403 1.00 0.00 C ATOM 126 O SER A 11 5.514 -1.992 -4.496 1.00 0.00 O ATOM 127 CB SER A 11 4.079 -1.131 -6.791 1.00 0.00 C ATOM 128 OG SER A 11 4.120 -2.419 -7.395 1.00 0.00 O ATOM 0 H SER A 11 3.849 0.826 -5.200 1.00 0.00 H new ATOM 0 HA SER A 11 2.490 -1.707 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.515 -0.448 -7.426 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.090 -0.732 -6.713 1.00 0.00 H new ATOM 0 HG SER A 11 4.532 -2.352 -8.282 1.00 0.00 H new ATOM 134 N SER A 12 3.638 -2.408 -3.402 1.00 0.00 N ATOM 135 CA SER A 12 4.224 -3.148 -2.364 1.00 0.00 C ATOM 136 C SER A 12 3.167 -4.100 -1.900 1.00 0.00 C ATOM 137 O SER A 12 1.988 -3.888 -2.193 1.00 0.00 O ATOM 138 CB SER A 12 4.637 -2.212 -1.230 1.00 0.00 C ATOM 139 OG SER A 12 5.339 -2.906 -0.223 1.00 0.00 O ATOM 0 H SER A 12 2.633 -2.276 -3.287 1.00 0.00 H new ATOM 0 HA SER A 12 5.119 -3.677 -2.692 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.262 -1.411 -1.626 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.751 -1.743 -0.802 1.00 0.00 H new ATOM 0 HG SER A 12 5.592 -2.282 0.489 1.00 0.00 H new ATOM 145 N ARG A 13 3.550 -5.094 -1.166 1.00 0.00 N ATOM 146 CA ARG A 13 2.625 -6.114 -0.742 1.00 0.00 C ATOM 147 C ARG A 13 1.712 -5.570 0.343 1.00 0.00 C ATOM 148 O ARG A 13 0.503 -5.801 0.319 1.00 0.00 O ATOM 149 CB ARG A 13 3.384 -7.337 -0.244 1.00 0.00 C ATOM 150 CG ARG A 13 2.510 -8.534 0.031 1.00 0.00 C ATOM 151 CD ARG A 13 3.324 -9.695 0.549 1.00 0.00 C ATOM 152 NE ARG A 13 2.515 -10.901 0.634 1.00 0.00 N ATOM 153 CZ ARG A 13 2.793 -11.983 1.365 1.00 0.00 C ATOM 154 NH1 ARG A 13 3.845 -12.002 2.186 1.00 0.00 N ATOM 155 NH2 ARG A 13 1.999 -13.039 1.287 1.00 0.00 N ATOM 0 H ARG A 13 4.507 -5.229 -0.840 1.00 0.00 H new ATOM 0 HA ARG A 13 2.012 -6.413 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.135 -7.612 -0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.918 -7.073 0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.744 -8.269 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.993 -8.828 -0.882 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.175 -9.869 -0.109 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.726 -9.452 1.533 1.00 0.00 H new ATOM 0 HE ARG A 13 1.656 -10.922 0.084 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.448 -11.183 2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.046 -12.835 2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.185 -13.021 0.673 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.201 -13.871 1.841 1.00 0.00 H new ATOM 169 N TRP A 14 2.294 -4.789 1.234 1.00 0.00 N ATOM 170 CA TRP A 14 1.587 -4.220 2.380 1.00 0.00 C ATOM 171 C TRP A 14 0.432 -3.358 1.898 1.00 0.00 C ATOM 172 O TRP A 14 -0.697 -3.588 2.236 1.00 0.00 O ATOM 173 CB TRP A 14 2.573 -3.388 3.231 1.00 0.00 C ATOM 174 CG TRP A 14 2.205 -3.246 4.678 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.725 -3.963 5.711 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.256 -2.347 5.260 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.150 -3.574 6.893 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.250 -2.591 6.645 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.413 -1.370 4.753 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.433 -1.896 7.515 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.397 -0.681 5.622 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.382 -0.949 6.988 1.00 0.00 C ATOM 0 H TRP A 14 3.278 -4.526 1.188 1.00 0.00 H new ATOM 0 HA TRP A 14 1.182 -5.022 2.997 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.560 -3.847 3.167 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.655 -2.393 2.794 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.481 -4.728 5.614 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.365 -3.962 7.812 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.394 -1.155 3.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.443 -2.099 8.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.058 0.083 5.239 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.034 -0.390 7.643 1.00 0.00 H new ATOM 193 N CYS A 15 0.727 -2.426 1.058 1.00 0.00 N ATOM 194 CA CYS A 15 -0.250 -1.504 0.531 1.00 0.00 C ATOM 195 C CYS A 15 -1.139 -2.096 -0.529 1.00 0.00 C ATOM 196 O CYS A 15 -2.080 -1.464 -0.988 1.00 0.00 O ATOM 197 CB CYS A 15 0.444 -0.315 0.017 1.00 0.00 C ATOM 198 SG CYS A 15 1.011 0.770 1.350 1.00 0.00 S ATOM 0 H CYS A 15 1.671 -2.271 0.704 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.916 -1.238 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.298 -0.626 -0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.225 0.239 -0.641 1.00 0.00 H new ATOM 203 N ARG A 16 -0.807 -3.243 -0.975 1.00 0.00 N ATOM 204 CA ARG A 16 -1.659 -3.941 -1.903 1.00 0.00 C ATOM 205 C ARG A 16 -2.753 -4.667 -1.127 1.00 0.00 C ATOM 206 O ARG A 16 -3.928 -4.656 -1.516 1.00 0.00 O ATOM 207 CB ARG A 16 -0.845 -4.917 -2.723 1.00 0.00 C ATOM 208 CG ARG A 16 -1.568 -5.534 -3.899 1.00 0.00 C ATOM 209 CD ARG A 16 -0.624 -6.435 -4.661 1.00 0.00 C ATOM 210 NE ARG A 16 0.590 -5.710 -5.091 1.00 0.00 N ATOM 211 CZ ARG A 16 1.859 -6.080 -4.808 1.00 0.00 C ATOM 212 NH1 ARG A 16 2.098 -7.152 -4.051 1.00 0.00 N ATOM 213 NH2 ARG A 16 2.879 -5.369 -5.280 1.00 0.00 N ATOM 0 H ARG A 16 0.049 -3.736 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.121 -3.229 -2.587 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.043 -4.404 -3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.501 -5.718 -2.068 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.429 -6.105 -3.550 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.949 -4.752 -4.555 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.341 -7.280 -4.034 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.134 -6.842 -5.534 1.00 0.00 H new ATOM 0 HE ARG A 16 0.460 -4.864 -5.645 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.320 -7.699 -3.681 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.058 -7.425 -3.842 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.704 -4.545 -5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.837 -5.648 -5.067 1.00 0.00 H new ATOM 227 N ASP A 17 -2.374 -5.250 -0.011 1.00 0.00 N ATOM 228 CA ASP A 17 -3.317 -6.015 0.798 1.00 0.00 C ATOM 229 C ASP A 17 -4.032 -5.118 1.797 1.00 0.00 C ATOM 230 O ASP A 17 -5.248 -5.161 1.938 1.00 0.00 O ATOM 231 CB ASP A 17 -2.593 -7.117 1.571 1.00 0.00 C ATOM 232 CG ASP A 17 -3.554 -8.177 2.082 1.00 0.00 C ATOM 233 OD1 ASP A 17 -3.741 -9.196 1.386 1.00 0.00 O ATOM 234 OD2 ASP A 17 -4.163 -8.014 3.171 1.00 0.00 O ATOM 0 H ASP A 17 -1.425 -5.214 0.362 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.045 -6.455 0.117 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.848 -7.583 0.926 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.057 -6.678 2.412 1.00 0.00 H new ATOM 239 N HIS A 18 -3.271 -4.280 2.457 1.00 0.00 N ATOM 240 CA HIS A 18 -3.759 -3.436 3.554 1.00 0.00 C ATOM 241 C HIS A 18 -3.982 -2.011 3.046 1.00 0.00 C ATOM 242 O HIS A 18 -3.880 -1.043 3.801 1.00 0.00 O ATOM 243 CB HIS A 18 -2.709 -3.401 4.697 1.00 0.00 C ATOM 244 CG HIS A 18 -2.116 -4.740 5.073 1.00 0.00 C ATOM 245 ND1 HIS A 18 -0.821 -5.115 5.190 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -2.849 -5.867 5.318 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -0.757 -6.468 5.503 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.011 -6.870 5.567 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.279 -4.153 2.255 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.697 -3.848 3.927 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.899 -2.733 4.403 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.174 -2.967 5.582 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.016 -4.500 5.068 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.927 -5.932 5.311 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.131 -7.063 5.660 1.00 0.00 H new ATOM 256 N ALA A 19 -4.347 -1.911 1.787 1.00 0.00 N ATOM 257 CA ALA A 19 -4.520 -0.647 1.072 1.00 0.00 C ATOM 258 C ALA A 19 -5.465 0.338 1.763 1.00 0.00 C ATOM 259 O ALA A 19 -6.567 -0.022 2.212 1.00 0.00 O ATOM 260 CB ALA A 19 -5.016 -0.918 -0.332 1.00 0.00 C ATOM 0 H ALA A 19 -4.540 -2.727 1.207 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.539 -0.173 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.144 0.026 -0.861 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.290 -1.536 -0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.972 -1.440 -0.286 1.00 0.00 H new ATOM 266 N ARG A 20 -5.017 1.569 1.847 1.00 0.00 N ATOM 267 CA ARG A 20 -5.821 2.647 2.387 1.00 0.00 C ATOM 268 C ARG A 20 -6.242 3.556 1.236 1.00 0.00 C ATOM 269 O ARG A 20 -7.418 3.743 0.983 1.00 0.00 O ATOM 270 CB ARG A 20 -5.039 3.426 3.454 1.00 0.00 C ATOM 271 CG ARG A 20 -5.840 4.509 4.163 1.00 0.00 C ATOM 272 CD ARG A 20 -7.057 3.935 4.863 1.00 0.00 C ATOM 273 NE ARG A 20 -7.821 4.955 5.569 1.00 0.00 N ATOM 274 CZ ARG A 20 -9.017 4.755 6.147 1.00 0.00 C ATOM 275 NH1 ARG A 20 -9.626 3.573 6.039 1.00 0.00 N ATOM 276 NH2 ARG A 20 -9.601 5.738 6.825 1.00 0.00 N ATOM 0 H ARG A 20 -4.086 1.854 1.544 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.709 2.242 2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.666 2.722 4.198 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.169 3.885 2.985 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.205 5.014 4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.156 5.261 3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.698 3.446 4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.739 3.168 5.570 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.418 5.890 5.629 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.184 2.817 5.516 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.534 3.425 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.141 6.645 6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.509 5.586 7.264 1.00 0.00 H new ATOM 290 N CYS A 21 -5.272 4.098 0.533 1.00 0.00 N ATOM 291 CA CYS A 21 -5.557 4.865 -0.660 1.00 0.00 C ATOM 292 C CYS A 21 -5.086 4.078 -1.860 1.00 0.00 C ATOM 293 O CYS A 21 -5.889 3.554 -2.627 1.00 0.00 O ATOM 294 CB CYS A 21 -4.904 6.256 -0.622 1.00 0.00 C ATOM 295 SG CYS A 21 -5.471 7.327 0.748 1.00 0.00 S ATOM 0 H CYS A 21 -4.282 4.022 0.766 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.632 5.033 -0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.824 6.134 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.102 6.762 -1.567 1.00 0.00 H new ATOM 300 N CYS A 22 -3.793 3.916 -1.976 1.00 0.00 N ATOM 301 CA CYS A 22 -3.229 3.182 -3.065 1.00 0.00 C ATOM 302 C CYS A 22 -2.679 1.873 -2.510 1.00 0.00 C ATOM 303 O CYS A 22 -1.651 1.852 -1.830 1.00 0.00 O ATOM 304 CB CYS A 22 -2.130 4.013 -3.761 1.00 0.00 C ATOM 305 SG CYS A 22 -1.590 3.363 -5.386 1.00 0.00 S ATOM 0 H CYS A 22 -3.109 4.290 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.986 2.966 -3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.494 5.031 -3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.264 4.069 -3.102 1.00 0.00 H new