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= -0.0894 K(o=-0.089,f=-2.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.00834 USER MOD Single : A 12 SER OG : rot 120:sc= 0.942 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.241 F(o=-0.96,f=0.24) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.283 3.592 5.338 1.00 0.00 N ATOM 28 CA GLY A 2 1.883 4.499 4.421 1.00 0.00 C ATOM 29 C GLY A 2 1.517 4.266 2.975 1.00 0.00 C ATOM 30 O GLY A 2 2.258 4.645 2.083 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.597 5.514 4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.966 4.434 4.523 1.00 0.00 H new ATOM 34 N CYS A 3 0.402 3.659 2.746 1.00 0.00 N ATOM 35 CA CYS A 3 -0.106 3.468 1.411 1.00 0.00 C ATOM 36 C CYS A 3 -0.784 4.752 0.968 1.00 0.00 C ATOM 37 O CYS A 3 -1.256 4.881 -0.146 1.00 0.00 O ATOM 38 CB CYS A 3 -1.071 2.307 1.398 1.00 0.00 C ATOM 39 SG CYS A 3 -0.359 0.804 2.123 1.00 0.00 S ATOM 0 H CYS A 3 -0.194 3.275 3.479 1.00 0.00 H new ATOM 0 HA CYS A 3 0.704 3.237 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.971 2.581 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.375 2.103 0.371 1.00 0.00 H new ATOM 44 N CYS A 4 -0.888 5.672 1.895 1.00 0.00 N ATOM 45 CA CYS A 4 -1.333 7.000 1.607 1.00 0.00 C ATOM 46 C CYS A 4 -0.078 7.836 1.412 1.00 0.00 C ATOM 47 O CYS A 4 0.101 8.505 0.401 1.00 0.00 O ATOM 48 CB CYS A 4 -2.161 7.521 2.783 1.00 0.00 C ATOM 49 SG CYS A 4 -3.395 6.308 3.401 1.00 0.00 S ATOM 0 H CYS A 4 -0.663 5.512 2.877 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.962 7.041 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.490 7.793 3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.678 8.431 2.479 1.00 0.00 H new ATOM 54 N ASN A 5 0.801 7.709 2.380 1.00 0.00 N ATOM 55 CA ASN A 5 2.092 8.356 2.420 1.00 0.00 C ATOM 56 C ASN A 5 2.831 7.736 3.597 1.00 0.00 C ATOM 57 O ASN A 5 2.333 7.795 4.723 1.00 0.00 O ATOM 58 CB ASN A 5 1.897 9.862 2.654 1.00 0.00 C ATOM 59 CG ASN A 5 3.168 10.698 2.530 1.00 0.00 C ATOM 60 OD1 ASN A 5 4.273 10.249 2.807 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.011 11.926 2.104 1.00 0.00 N ATOM 0 H ASN A 5 0.627 7.125 3.198 1.00 0.00 H new ATOM 0 HA ASN A 5 2.646 8.227 1.490 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.163 10.234 1.940 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.477 10.010 3.649 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.822 12.536 1.995 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.078 12.273 1.881 1.00 0.00 H new ATOM 68 N GLY A 6 3.932 7.054 3.340 1.00 0.00 N ATOM 69 CA GLY A 6 4.692 6.446 4.424 1.00 0.00 C ATOM 70 C GLY A 6 5.429 5.178 4.015 1.00 0.00 C ATOM 71 O GLY A 6 6.542 4.928 4.476 1.00 0.00 O ATOM 0 H GLY A 6 4.318 6.907 2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.414 7.170 4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.015 6.214 5.246 1.00 0.00 H new ATOM 75 N ARG A 7 4.819 4.375 3.161 1.00 0.00 N ATOM 76 CA ARG A 7 5.420 3.140 2.704 1.00 0.00 C ATOM 77 C ARG A 7 6.274 3.419 1.471 1.00 0.00 C ATOM 78 O ARG A 7 6.325 4.564 0.988 1.00 0.00 O ATOM 79 CB ARG A 7 4.345 2.098 2.340 1.00 0.00 C ATOM 80 CG ARG A 7 3.604 1.474 3.517 1.00 0.00 C ATOM 81 CD ARG A 7 4.486 0.542 4.347 1.00 0.00 C ATOM 82 NE ARG A 7 4.919 -0.641 3.594 1.00 0.00 N ATOM 83 CZ ARG A 7 5.212 -1.824 4.158 1.00 0.00 C ATOM 84 NH1 ARG A 7 5.161 -1.969 5.480 1.00 0.00 N ATOM 85 NH2 ARG A 7 5.548 -2.861 3.405 1.00 0.00 N ATOM 0 H ARG A 7 3.897 4.562 2.768 1.00 0.00 H new ATOM 0 HA ARG A 7 6.033 2.741 3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.614 2.571 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.818 1.300 1.768 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.217 2.266 4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.744 0.917 3.145 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.363 1.089 4.693 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.939 0.224 5.234 1.00 0.00 H new ATOM 0 HE ARG A 7 5.002 -0.560 2.581 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.898 -1.179 6.070 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.384 -2.870 5.903 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.585 -2.764 2.390 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.769 -3.757 3.840 1.00 0.00 H new ATOM 99 N GLY A 8 6.919 2.395 0.951 1.00 0.00 N ATOM 100 CA GLY A 8 7.702 2.533 -0.261 1.00 0.00 C ATOM 101 C GLY A 8 6.818 2.536 -1.498 1.00 0.00 C ATOM 102 O GLY A 8 6.832 1.585 -2.294 1.00 0.00 O ATOM 0 H GLY A 8 6.917 1.456 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.277 3.458 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.419 1.715 -0.327 1.00 0.00 H new ATOM 106 N GLY A 9 6.029 3.581 -1.630 1.00 0.00 N ATOM 107 CA GLY A 9 5.136 3.719 -2.745 1.00 0.00 C ATOM 108 C GLY A 9 3.852 2.973 -2.496 1.00 0.00 C ATOM 109 O GLY A 9 3.390 2.894 -1.353 1.00 0.00 O ATOM 0 H GLY A 9 5.993 4.354 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.922 4.774 -2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.613 3.339 -3.648 1.00 0.00 H new ATOM 113 N CYS A 10 3.276 2.434 -3.529 1.00 0.00 N ATOM 114 CA CYS A 10 2.069 1.625 -3.408 1.00 0.00 C ATOM 115 C CYS A 10 2.411 0.172 -3.714 1.00 0.00 C ATOM 116 O CYS A 10 1.655 -0.750 -3.398 1.00 0.00 O ATOM 117 CB CYS A 10 1.015 2.099 -4.407 1.00 0.00 C ATOM 118 SG CYS A 10 0.646 3.884 -4.356 1.00 0.00 S ATOM 0 H CYS A 10 3.618 2.534 -4.485 1.00 0.00 H new ATOM 0 HA CYS A 10 1.678 1.721 -2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.348 1.842 -5.412 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.092 1.548 -4.226 1.00 0.00 H new ATOM 123 N SER A 11 3.585 -0.007 -4.280 1.00 0.00 N ATOM 124 CA SER A 11 4.083 -1.227 -4.796 1.00 0.00 C ATOM 125 C SER A 11 4.521 -2.262 -3.720 1.00 0.00 C ATOM 126 O SER A 11 5.227 -3.224 -4.034 1.00 0.00 O ATOM 127 CB SER A 11 5.253 -0.818 -5.643 1.00 0.00 C ATOM 128 OG SER A 11 4.884 0.268 -6.497 1.00 0.00 O ATOM 0 H SER A 11 4.249 0.760 -4.391 1.00 0.00 H new ATOM 0 HA SER A 11 3.296 -1.748 -5.342 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.088 -0.523 -5.007 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.592 -1.663 -6.242 1.00 0.00 H new ATOM 0 HG SER A 11 5.653 0.530 -7.045 1.00 0.00 H new ATOM 134 N SER A 12 4.119 -2.087 -2.484 1.00 0.00 N ATOM 135 CA SER A 12 4.466 -3.050 -1.476 1.00 0.00 C ATOM 136 C SER A 12 3.226 -3.876 -1.139 1.00 0.00 C ATOM 137 O SER A 12 2.086 -3.403 -1.299 1.00 0.00 O ATOM 138 CB SER A 12 5.028 -2.368 -0.228 1.00 0.00 C ATOM 139 OG SER A 12 5.650 -3.291 0.652 1.00 0.00 O ATOM 0 H SER A 12 3.560 -1.298 -2.159 1.00 0.00 H new ATOM 0 HA SER A 12 5.248 -3.706 -1.858 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.751 -1.608 -0.525 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.223 -1.854 0.297 1.00 0.00 H new ATOM 0 HG SER A 12 6.592 -3.048 0.768 1.00 0.00 H new ATOM 145 N ARG A 13 3.449 -5.074 -0.632 1.00 0.00 N ATOM 146 CA ARG A 13 2.374 -6.042 -0.350 1.00 0.00 C ATOM 147 C ARG A 13 1.393 -5.527 0.694 1.00 0.00 C ATOM 148 O ARG A 13 0.213 -5.845 0.650 1.00 0.00 O ATOM 149 CB ARG A 13 2.935 -7.400 0.068 1.00 0.00 C ATOM 150 CG ARG A 13 3.754 -8.096 -0.999 1.00 0.00 C ATOM 151 CD ARG A 13 4.235 -9.458 -0.527 1.00 0.00 C ATOM 152 NE ARG A 13 5.139 -9.378 0.634 1.00 0.00 N ATOM 153 CZ ARG A 13 5.387 -10.394 1.485 1.00 0.00 C ATOM 154 NH1 ARG A 13 4.742 -11.550 1.352 1.00 0.00 N ATOM 155 NH2 ARG A 13 6.282 -10.247 2.454 1.00 0.00 N ATOM 0 H ARG A 13 4.381 -5.417 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 13 1.825 -6.171 -1.283 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.555 -7.266 0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.107 -8.049 0.354 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.154 -8.213 -1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.611 -7.477 -1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.373 -10.072 -0.268 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.749 -9.960 -1.347 1.00 0.00 H new ATOM 0 HE ARG A 13 5.611 -8.490 0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.058 -11.669 0.605 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.932 -12.317 1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.783 -9.365 2.556 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.469 -11.017 3.097 1.00 0.00 H new ATOM 169 N TRP A 14 1.882 -4.697 1.590 1.00 0.00 N ATOM 170 CA TRP A 14 1.064 -4.072 2.638 1.00 0.00 C ATOM 171 C TRP A 14 -0.045 -3.266 1.978 1.00 0.00 C ATOM 172 O TRP A 14 -1.169 -3.304 2.382 1.00 0.00 O ATOM 173 CB TRP A 14 1.954 -3.137 3.470 1.00 0.00 C ATOM 174 CG TRP A 14 1.545 -2.928 4.898 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.154 -3.476 5.977 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.475 -2.121 5.418 1.00 0.00 C ATOM 177 NE1 TRP A 14 1.538 -3.083 7.132 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.503 -2.255 6.824 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.504 -1.308 4.846 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -0.404 -1.607 7.652 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.403 -0.667 5.674 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.348 -0.821 7.059 1.00 0.00 C ATOM 0 H TRP A 14 2.865 -4.427 1.622 1.00 0.00 H new ATOM 0 HA TRP A 14 0.629 -4.834 3.285 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.970 -3.532 3.459 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.985 -2.165 2.977 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.009 -4.134 5.931 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.810 -3.365 8.074 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.557 -1.183 3.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.364 -1.721 8.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.164 -0.034 5.241 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.069 -0.306 7.676 1.00 0.00 H new ATOM 193 N CYS A 15 0.291 -2.607 0.925 1.00 0.00 N ATOM 194 CA CYS A 15 -0.618 -1.779 0.206 1.00 0.00 C ATOM 195 C CYS A 15 -1.366 -2.569 -0.844 1.00 0.00 C ATOM 196 O CYS A 15 -2.243 -2.058 -1.519 1.00 0.00 O ATOM 197 CB CYS A 15 0.162 -0.703 -0.421 1.00 0.00 C ATOM 198 SG CYS A 15 1.076 0.289 0.794 1.00 0.00 S ATOM 0 H CYS A 15 1.230 -2.628 0.528 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.363 -1.368 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.864 -1.135 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.508 -0.054 -0.986 1.00 0.00 H new ATOM 203 N ARG A 16 -0.935 -3.764 -1.062 1.00 0.00 N ATOM 204 CA ARG A 16 -1.648 -4.672 -1.924 1.00 0.00 C ATOM 205 C ARG A 16 -2.748 -5.392 -1.176 1.00 0.00 C ATOM 206 O ARG A 16 -3.720 -5.830 -1.775 1.00 0.00 O ATOM 207 CB ARG A 16 -0.710 -5.649 -2.633 1.00 0.00 C ATOM 208 CG ARG A 16 0.270 -5.004 -3.620 1.00 0.00 C ATOM 209 CD ARG A 16 -0.439 -4.430 -4.852 1.00 0.00 C ATOM 210 NE ARG A 16 -1.393 -3.363 -4.517 1.00 0.00 N ATOM 211 CZ ARG A 16 -2.370 -2.917 -5.314 1.00 0.00 C ATOM 212 NH1 ARG A 16 -2.503 -3.398 -6.539 1.00 0.00 N ATOM 213 NH2 ARG A 16 -3.219 -2.000 -4.867 1.00 0.00 N ATOM 0 H ARG A 16 -0.083 -4.148 -0.654 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.120 -4.072 -2.702 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.139 -6.193 -1.880 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.312 -6.383 -3.169 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.819 -4.209 -3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.003 -5.745 -3.938 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.306 -4.040 -5.545 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.966 -5.232 -5.369 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.302 -2.926 -3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.859 -4.112 -6.879 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.250 -3.055 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.125 -1.638 -3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.965 -1.658 -5.472 1.00 0.00 H new ATOM 227 N ASP A 17 -2.584 -5.527 0.127 1.00 0.00 N ATOM 228 CA ASP A 17 -3.596 -6.205 0.933 1.00 0.00 C ATOM 229 C ASP A 17 -4.385 -5.223 1.774 1.00 0.00 C ATOM 230 O ASP A 17 -5.596 -5.321 1.893 1.00 0.00 O ATOM 231 CB ASP A 17 -2.953 -7.220 1.869 1.00 0.00 C ATOM 232 CG ASP A 17 -3.972 -8.196 2.446 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.412 -9.106 1.718 1.00 0.00 O ATOM 234 OD2 ASP A 17 -4.312 -8.117 3.640 1.00 0.00 O ATOM 0 H ASP A 17 -1.776 -5.185 0.648 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.266 -6.708 0.236 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.186 -7.775 1.329 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.453 -6.695 2.683 1.00 0.00 H new ATOM 239 N HIS A 18 -3.696 -4.263 2.334 1.00 0.00 N ATOM 240 CA HIS A 18 -4.280 -3.330 3.284 1.00 0.00 C ATOM 241 C HIS A 18 -4.353 -1.950 2.642 1.00 0.00 C ATOM 242 O HIS A 18 -4.105 -0.924 3.292 1.00 0.00 O ATOM 243 CB HIS A 18 -3.387 -3.234 4.545 1.00 0.00 C ATOM 244 CG HIS A 18 -2.845 -4.536 5.091 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.569 -4.890 5.381 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.604 -5.627 5.384 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.549 -6.194 5.856 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.807 -6.592 5.837 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.707 -4.099 2.148 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.275 -3.678 3.562 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.543 -2.583 4.316 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.961 -2.747 5.333 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.751 -4.291 5.268 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.675 -5.698 5.268 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.687 -6.762 6.174 1.00 0.00 H new ATOM 256 N ALA A 19 -4.693 -1.920 1.375 1.00 0.00 N ATOM 257 CA ALA A 19 -4.782 -0.670 0.631 1.00 0.00 C ATOM 258 C ALA A 19 -5.945 0.194 1.105 1.00 0.00 C ATOM 259 O ALA A 19 -7.113 -0.074 0.783 1.00 0.00 O ATOM 260 CB ALA A 19 -4.943 -0.939 -0.846 1.00 0.00 C ATOM 0 H ALA A 19 -4.916 -2.751 0.827 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.852 -0.131 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.008 0.007 -1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.084 -1.504 -1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.853 -1.514 -1.014 1.00 0.00 H new ATOM 266 N ARG A 20 -5.646 1.182 1.896 1.00 0.00 N ATOM 267 CA ARG A 20 -6.641 2.139 2.305 1.00 0.00 C ATOM 268 C ARG A 20 -6.677 3.265 1.290 1.00 0.00 C ATOM 269 O ARG A 20 -7.727 3.641 0.808 1.00 0.00 O ATOM 270 CB ARG A 20 -6.323 2.692 3.695 1.00 0.00 C ATOM 271 CG ARG A 20 -7.340 3.683 4.229 1.00 0.00 C ATOM 272 CD ARG A 20 -8.689 3.035 4.465 1.00 0.00 C ATOM 273 NE ARG A 20 -9.668 3.993 4.969 1.00 0.00 N ATOM 274 CZ ARG A 20 -10.575 3.740 5.916 1.00 0.00 C ATOM 275 NH1 ARG A 20 -10.651 2.518 6.477 1.00 0.00 N ATOM 276 NH2 ARG A 20 -11.400 4.706 6.305 1.00 0.00 N ATOM 0 H ARG A 20 -4.714 1.350 2.275 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.614 1.650 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.245 1.859 4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.346 3.175 3.665 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.974 4.111 5.162 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.451 4.506 3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.052 2.600 3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.580 2.217 5.177 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.659 4.930 4.566 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.014 1.780 6.179 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.346 2.331 7.200 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.337 5.632 5.881 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.096 4.522 7.028 1.00 0.00 H new ATOM 290 N CYS A 21 -5.512 3.769 0.953 1.00 0.00 N ATOM 291 CA CYS A 21 -5.412 4.866 0.010 1.00 0.00 C ATOM 292 C CYS A 21 -4.894 4.374 -1.347 1.00 0.00 C ATOM 293 O CYS A 21 -5.616 4.398 -2.332 1.00 0.00 O ATOM 294 CB CYS A 21 -4.513 5.970 0.575 1.00 0.00 C ATOM 295 SG CYS A 21 -5.026 6.586 2.224 1.00 0.00 S ATOM 0 H CYS A 21 -4.618 3.439 1.317 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.408 5.281 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.492 5.593 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.499 6.806 -0.125 1.00 0.00 H new ATOM 300 N CYS A 22 -3.653 3.924 -1.387 1.00 0.00 N ATOM 301 CA CYS A 22 -3.057 3.424 -2.606 1.00 0.00 C ATOM 302 C CYS A 22 -2.334 2.114 -2.322 1.00 0.00 C ATOM 303 O CYS A 22 -1.260 2.099 -1.724 1.00 0.00 O ATOM 304 CB CYS A 22 -2.094 4.464 -3.194 1.00 0.00 C ATOM 305 SG CYS A 22 -1.334 3.985 -4.780 1.00 0.00 S ATOM 0 H CYS A 22 -3.034 3.896 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.841 3.238 -3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.633 5.401 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.302 4.656 -2.470 1.00 0.00 H new