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 -110:sc= 0.00133 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.316 F(o=-1.4,f=0.32) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.232 3.819 5.860 1.00 0.00 N ATOM 28 CA GLY A 2 1.502 4.758 4.805 1.00 0.00 C ATOM 29 C GLY A 2 1.189 4.214 3.453 1.00 0.00 C ATOM 30 O GLY A 2 2.038 4.158 2.586 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.917 5.663 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.553 5.046 4.841 1.00 0.00 H new ATOM 34 N CYS A 3 -0.025 3.836 3.288 1.00 0.00 N ATOM 35 CA CYS A 3 -0.534 3.284 2.042 1.00 0.00 C ATOM 36 C CYS A 3 -1.255 4.371 1.281 1.00 0.00 C ATOM 37 O CYS A 3 -2.059 4.134 0.349 1.00 0.00 O ATOM 38 CB CYS A 3 -1.437 2.130 2.370 1.00 0.00 C ATOM 39 SG CYS A 3 -0.600 0.895 3.407 1.00 0.00 S ATOM 0 H CYS A 3 -0.729 3.895 4.024 1.00 0.00 H new ATOM 0 HA CYS A 3 0.274 2.917 1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.324 2.497 2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.777 1.660 1.447 1.00 0.00 H new ATOM 44 N CYS A 4 -0.977 5.550 1.730 1.00 0.00 N ATOM 45 CA CYS A 4 -1.390 6.772 1.139 1.00 0.00 C ATOM 46 C CYS A 4 -0.107 7.556 0.938 1.00 0.00 C ATOM 47 O CYS A 4 0.222 8.000 -0.160 1.00 0.00 O ATOM 48 CB CYS A 4 -2.357 7.503 2.082 1.00 0.00 C ATOM 49 SG CYS A 4 -3.755 6.469 2.668 1.00 0.00 S ATOM 0 H CYS A 4 -0.420 5.690 2.573 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.922 6.634 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.800 7.866 2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.756 8.378 1.569 1.00 0.00 H new ATOM 54 N ASN A 5 0.653 7.632 2.001 1.00 0.00 N ATOM 55 CA ASN A 5 1.956 8.234 2.023 1.00 0.00 C ATOM 56 C ASN A 5 2.673 7.761 3.271 1.00 0.00 C ATOM 57 O ASN A 5 2.194 8.001 4.376 1.00 0.00 O ATOM 58 CB ASN A 5 1.826 9.758 2.040 1.00 0.00 C ATOM 59 CG ASN A 5 3.162 10.478 2.072 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.756 10.749 1.033 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.624 10.823 3.249 1.00 0.00 N ATOM 0 H ASN A 5 0.368 7.261 2.907 1.00 0.00 H new ATOM 0 HA ASN A 5 2.519 7.947 1.135 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.271 10.077 1.158 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.241 10.055 2.910 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.504 11.334 3.322 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.103 10.581 4.092 1.00 0.00 H new ATOM 68 N GLY A 6 3.758 7.043 3.109 1.00 0.00 N ATOM 69 CA GLY A 6 4.532 6.628 4.269 1.00 0.00 C ATOM 70 C GLY A 6 5.288 5.314 4.092 1.00 0.00 C ATOM 71 O GLY A 6 6.483 5.244 4.403 1.00 0.00 O ATOM 0 H GLY A 6 4.125 6.736 2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.247 7.414 4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.861 6.533 5.122 1.00 0.00 H new ATOM 75 N ARG A 7 4.627 4.274 3.592 1.00 0.00 N ATOM 76 CA ARG A 7 5.283 3.003 3.412 1.00 0.00 C ATOM 77 C ARG A 7 5.946 2.931 2.037 1.00 0.00 C ATOM 78 O ARG A 7 6.044 3.951 1.351 1.00 0.00 O ATOM 79 CB ARG A 7 4.333 1.811 3.625 1.00 0.00 C ATOM 80 CG ARG A 7 3.897 1.590 5.068 1.00 0.00 C ATOM 81 CD ARG A 7 3.943 0.102 5.453 1.00 0.00 C ATOM 82 NE ARG A 7 5.313 -0.420 5.378 1.00 0.00 N ATOM 83 CZ ARG A 7 5.739 -1.562 5.910 1.00 0.00 C ATOM 84 NH1 ARG A 7 4.956 -2.255 6.712 1.00 0.00 N ATOM 85 NH2 ARG A 7 6.978 -1.974 5.685 1.00 0.00 N ATOM 0 H ARG A 7 3.647 4.295 3.310 1.00 0.00 H new ATOM 0 HA ARG A 7 6.053 2.931 4.180 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.445 1.958 3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.823 0.906 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.544 2.159 5.735 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.885 1.970 5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.556 -0.028 6.464 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.296 -0.469 4.788 1.00 0.00 H new ATOM 0 HE ARG A 7 5.998 0.143 4.874 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.018 -1.916 6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.288 -3.130 7.117 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.604 -1.415 5.104 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.306 -2.850 6.092 1.00 0.00 H new ATOM 99 N GLY A 8 6.398 1.734 1.657 1.00 0.00 N ATOM 100 CA GLY A 8 7.086 1.504 0.387 1.00 0.00 C ATOM 101 C GLY A 8 6.355 2.038 -0.831 1.00 0.00 C ATOM 102 O GLY A 8 6.986 2.570 -1.748 1.00 0.00 O ATOM 0 H GLY A 8 6.296 0.893 2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.072 1.965 0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.241 0.432 0.261 1.00 0.00 H new ATOM 106 N GLY A 9 5.047 1.889 -0.857 1.00 0.00 N ATOM 107 CA GLY A 9 4.282 2.405 -1.954 1.00 0.00 C ATOM 108 C GLY A 9 3.116 1.516 -2.300 1.00 0.00 C ATOM 109 O GLY A 9 2.689 0.702 -1.479 1.00 0.00 O ATOM 0 H GLY A 9 4.503 1.418 -0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.916 3.401 -1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.927 2.512 -2.826 1.00 0.00 H new ATOM 113 N CYS A 10 2.638 1.638 -3.517 1.00 0.00 N ATOM 114 CA CYS A 10 1.453 0.924 -3.979 1.00 0.00 C ATOM 115 C CYS A 10 1.796 -0.442 -4.551 1.00 0.00 C ATOM 116 O CYS A 10 0.921 -1.313 -4.691 1.00 0.00 O ATOM 117 CB CYS A 10 0.754 1.746 -5.047 1.00 0.00 C ATOM 118 SG CYS A 10 0.381 3.451 -4.544 1.00 0.00 S ATOM 0 H CYS A 10 3.059 2.239 -4.226 1.00 0.00 H new ATOM 0 HA CYS A 10 0.801 0.775 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.380 1.770 -5.939 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.176 1.248 -5.323 1.00 0.00 H new ATOM 123 N SER A 11 3.036 -0.630 -4.889 1.00 0.00 N ATOM 124 CA SER A 11 3.470 -1.864 -5.467 1.00 0.00 C ATOM 125 C SER A 11 3.915 -2.787 -4.340 1.00 0.00 C ATOM 126 O SER A 11 3.841 -4.012 -4.455 1.00 0.00 O ATOM 127 CB SER A 11 4.612 -1.598 -6.465 1.00 0.00 C ATOM 128 OG SER A 11 4.827 -2.702 -7.337 1.00 0.00 O ATOM 0 H SER A 11 3.773 0.066 -4.772 1.00 0.00 H new ATOM 0 HA SER A 11 2.659 -2.341 -6.018 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.379 -0.711 -7.054 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.530 -1.385 -5.917 1.00 0.00 H new ATOM 0 HG SER A 11 5.558 -2.493 -7.955 1.00 0.00 H new ATOM 134 N SER A 12 4.347 -2.177 -3.249 1.00 0.00 N ATOM 135 CA SER A 12 4.763 -2.851 -2.075 1.00 0.00 C ATOM 136 C SER A 12 3.589 -3.623 -1.480 1.00 0.00 C ATOM 137 O SER A 12 2.530 -3.044 -1.210 1.00 0.00 O ATOM 138 CB SER A 12 5.272 -1.809 -1.118 1.00 0.00 C ATOM 139 OG SER A 12 6.256 -1.004 -1.753 1.00 0.00 O ATOM 0 H SER A 12 4.412 -1.162 -3.175 1.00 0.00 H new ATOM 0 HA SER A 12 5.551 -3.572 -2.290 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.447 -1.185 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.697 -2.290 -0.237 1.00 0.00 H new ATOM 0 HG SER A 12 7.136 -1.197 -1.366 1.00 0.00 H new ATOM 145 N ARG A 13 3.805 -4.908 -1.255 1.00 0.00 N ATOM 146 CA ARG A 13 2.761 -5.856 -0.863 1.00 0.00 C ATOM 147 C ARG A 13 1.911 -5.422 0.337 1.00 0.00 C ATOM 148 O ARG A 13 0.718 -5.686 0.361 1.00 0.00 O ATOM 149 CB ARG A 13 3.338 -7.253 -0.642 1.00 0.00 C ATOM 150 CG ARG A 13 4.364 -7.364 0.471 1.00 0.00 C ATOM 151 CD ARG A 13 4.839 -8.791 0.605 1.00 0.00 C ATOM 152 NE ARG A 13 3.723 -9.712 0.864 1.00 0.00 N ATOM 153 CZ ARG A 13 3.666 -10.986 0.461 1.00 0.00 C ATOM 154 NH1 ARG A 13 4.668 -11.513 -0.237 1.00 0.00 N ATOM 155 NH2 ARG A 13 2.603 -11.725 0.755 1.00 0.00 N ATOM 0 H ARG A 13 4.727 -5.336 -1.340 1.00 0.00 H new ATOM 0 HA ARG A 13 2.073 -5.877 -1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.517 -7.937 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.797 -7.589 -1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.210 -6.710 0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.928 -7.029 1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.354 -9.091 -0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.563 -8.859 1.417 1.00 0.00 H new ATOM 0 HE ARG A 13 2.929 -9.351 1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.484 -10.945 -0.467 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.621 -12.485 -0.543 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.832 -11.321 1.287 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.557 -12.697 0.449 1.00 0.00 H new ATOM 169 N TRP A 14 2.513 -4.726 1.292 1.00 0.00 N ATOM 170 CA TRP A 14 1.798 -4.303 2.500 1.00 0.00 C ATOM 171 C TRP A 14 0.665 -3.370 2.121 1.00 0.00 C ATOM 172 O TRP A 14 -0.486 -3.637 2.376 1.00 0.00 O ATOM 173 CB TRP A 14 2.764 -3.593 3.463 1.00 0.00 C ATOM 174 CG TRP A 14 2.338 -3.608 4.902 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.829 -4.429 5.851 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.360 -2.785 5.564 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.225 -4.194 7.052 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.322 -3.196 6.909 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.515 -1.757 5.160 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.479 -2.619 7.843 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.325 -1.184 6.093 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.334 -1.618 7.418 1.00 0.00 C ATOM 0 H TRP A 14 3.492 -4.440 1.259 1.00 0.00 H new ATOM 0 HA TRP A 14 1.388 -5.181 2.999 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.745 -4.062 3.384 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.879 -2.557 3.143 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.596 -5.171 5.684 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.423 -4.692 7.920 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.516 -1.414 4.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.468 -2.952 8.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.987 -0.386 5.792 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.003 -1.147 8.123 1.00 0.00 H new ATOM 193 N CYS A 15 1.004 -2.329 1.449 1.00 0.00 N ATOM 194 CA CYS A 15 0.070 -1.324 1.065 1.00 0.00 C ATOM 195 C CYS A 15 -0.682 -1.668 -0.185 1.00 0.00 C ATOM 196 O CYS A 15 -1.615 -0.979 -0.564 1.00 0.00 O ATOM 197 CB CYS A 15 0.792 -0.053 0.918 1.00 0.00 C ATOM 198 SG CYS A 15 1.226 0.678 2.519 1.00 0.00 S ATOM 0 H CYS A 15 1.959 -2.145 1.142 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.687 -1.242 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.700 -0.218 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.177 0.649 0.355 1.00 0.00 H new ATOM 203 N ARG A 16 -0.247 -2.686 -0.841 1.00 0.00 N ATOM 204 CA ARG A 16 -0.953 -3.209 -1.987 1.00 0.00 C ATOM 205 C ARG A 16 -2.133 -4.062 -1.502 1.00 0.00 C ATOM 206 O ARG A 16 -3.177 -4.165 -2.167 1.00 0.00 O ATOM 207 CB ARG A 16 0.000 -4.034 -2.842 1.00 0.00 C ATOM 208 CG ARG A 16 -0.577 -4.522 -4.153 1.00 0.00 C ATOM 209 CD ARG A 16 0.459 -5.309 -4.927 1.00 0.00 C ATOM 210 NE ARG A 16 0.906 -6.493 -4.183 1.00 0.00 N ATOM 211 CZ ARG A 16 1.849 -7.352 -4.590 1.00 0.00 C ATOM 212 NH1 ARG A 16 2.529 -7.132 -5.714 1.00 0.00 N ATOM 213 NH2 ARG A 16 2.118 -8.416 -3.854 1.00 0.00 N ATOM 0 H ARG A 16 0.609 -3.190 -0.608 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.337 -2.391 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.886 -3.435 -3.053 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.329 -4.897 -2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.450 -5.147 -3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.916 -3.673 -4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.041 -5.617 -5.885 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.315 -4.670 -5.143 1.00 0.00 H new ATOM 0 HE ARG A 16 0.462 -6.676 -3.283 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.334 -6.302 -6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.245 -7.793 -6.014 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.609 -8.577 -2.985 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.835 -9.077 -4.155 1.00 0.00 H new ATOM 227 N ASP A 17 -1.971 -4.662 -0.337 1.00 0.00 N ATOM 228 CA ASP A 17 -3.021 -5.486 0.243 1.00 0.00 C ATOM 229 C ASP A 17 -3.847 -4.656 1.202 1.00 0.00 C ATOM 230 O ASP A 17 -5.062 -4.531 1.066 1.00 0.00 O ATOM 231 CB ASP A 17 -2.429 -6.680 1.001 1.00 0.00 C ATOM 232 CG ASP A 17 -3.486 -7.718 1.354 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.198 -7.571 2.366 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.629 -8.708 0.622 1.00 0.00 O ATOM 0 H ASP A 17 -1.124 -4.596 0.227 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.646 -5.859 -0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.653 -7.146 0.393 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.949 -6.327 1.914 1.00 0.00 H new ATOM 239 N HIS A 18 -3.163 -4.010 2.121 1.00 0.00 N ATOM 240 CA HIS A 18 -3.783 -3.251 3.211 1.00 0.00 C ATOM 241 C HIS A 18 -3.971 -1.794 2.784 1.00 0.00 C ATOM 242 O HIS A 18 -3.981 -0.874 3.609 1.00 0.00 O ATOM 243 CB HIS A 18 -2.888 -3.314 4.470 1.00 0.00 C ATOM 244 CG HIS A 18 -2.406 -4.700 4.848 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.226 -5.094 5.371 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.126 -5.853 4.656 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.216 -6.481 5.501 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.391 -6.886 5.056 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.143 -3.991 2.142 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.755 -3.687 3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.019 -2.675 4.311 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.441 -2.897 5.311 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.460 -4.473 5.631 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.124 -5.911 4.248 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.415 -7.096 5.885 1.00 0.00 H new ATOM 256 N ALA A 19 -4.150 -1.616 1.489 1.00 0.00 N ATOM 257 CA ALA A 19 -4.343 -0.324 0.847 1.00 0.00 C ATOM 258 C ALA A 19 -5.456 0.479 1.493 1.00 0.00 C ATOM 259 O ALA A 19 -6.607 0.037 1.532 1.00 0.00 O ATOM 260 CB ALA A 19 -4.667 -0.529 -0.624 1.00 0.00 C ATOM 0 H ALA A 19 -4.166 -2.393 0.829 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.416 0.237 0.962 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.811 0.439 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.844 -1.054 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.579 -1.119 -0.717 1.00 0.00 H new ATOM 266 N ARG A 20 -5.102 1.625 2.033 1.00 0.00 N ATOM 267 CA ARG A 20 -6.086 2.530 2.577 1.00 0.00 C ATOM 268 C ARG A 20 -6.480 3.538 1.498 1.00 0.00 C ATOM 269 O ARG A 20 -7.649 3.891 1.354 1.00 0.00 O ATOM 270 CB ARG A 20 -5.560 3.255 3.837 1.00 0.00 C ATOM 271 CG ARG A 20 -6.589 4.193 4.470 1.00 0.00 C ATOM 272 CD ARG A 20 -7.810 3.419 4.942 1.00 0.00 C ATOM 273 NE ARG A 20 -8.946 4.275 5.273 1.00 0.00 N ATOM 274 CZ ARG A 20 -10.189 3.814 5.497 1.00 0.00 C ATOM 275 NH1 ARG A 20 -10.406 2.500 5.543 1.00 0.00 N ATOM 276 NH2 ARG A 20 -11.201 4.661 5.709 1.00 0.00 N ATOM 0 H ARG A 20 -4.138 1.951 2.106 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.960 1.956 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.254 2.512 4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.671 3.827 3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.139 4.718 5.312 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.891 4.950 3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.109 2.716 4.164 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.541 2.829 5.818 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.787 5.280 5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.631 1.850 5.409 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.347 2.144 5.713 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.034 5.667 5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.140 4.301 5.878 1.00 0.00 H new ATOM 290 N CYS A 21 -5.501 3.974 0.734 1.00 0.00 N ATOM 291 CA CYS A 21 -5.743 4.917 -0.336 1.00 0.00 C ATOM 292 C CYS A 21 -5.358 4.300 -1.671 1.00 0.00 C ATOM 293 O CYS A 21 -6.218 3.940 -2.464 1.00 0.00 O ATOM 294 CB CYS A 21 -4.961 6.212 -0.100 1.00 0.00 C ATOM 295 SG CYS A 21 -5.316 7.012 1.494 1.00 0.00 S ATOM 0 H CYS A 21 -4.527 3.689 0.835 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.806 5.159 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.894 5.995 -0.156 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.187 6.912 -0.904 1.00 0.00 H new ATOM 300 N CYS A 22 -4.069 4.118 -1.885 1.00 0.00 N ATOM 301 CA CYS A 22 -3.583 3.580 -3.132 1.00 0.00 C ATOM 302 C CYS A 22 -3.343 2.076 -3.008 1.00 0.00 C ATOM 303 O CYS A 22 -4.192 1.277 -3.391 1.00 0.00 O ATOM 304 CB CYS A 22 -2.326 4.338 -3.582 1.00 0.00 C ATOM 305 SG CYS A 22 -1.543 3.722 -5.106 1.00 0.00 S ATOM 0 H CYS A 22 -3.340 4.337 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.339 3.719 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.587 5.386 -3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.592 4.301 -2.777 1.00 0.00 H new