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=-0.003) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 99:sc= 0.058 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.41 F(o=-1.6,f=0.41) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.126 3.609 5.493 1.00 0.00 N ATOM 28 CA GLY A 2 1.844 4.372 4.485 1.00 0.00 C ATOM 29 C GLY A 2 1.277 4.244 3.091 1.00 0.00 C ATOM 30 O GLY A 2 1.827 4.768 2.148 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.841 5.424 4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.885 4.048 4.473 1.00 0.00 H new ATOM 34 N CYS A 3 0.164 3.577 2.967 1.00 0.00 N ATOM 35 CA CYS A 3 -0.513 3.443 1.696 1.00 0.00 C ATOM 36 C CYS A 3 -1.313 4.708 1.416 1.00 0.00 C ATOM 37 O CYS A 3 -1.994 4.821 0.415 1.00 0.00 O ATOM 38 CB CYS A 3 -1.416 2.226 1.725 1.00 0.00 C ATOM 39 SG CYS A 3 -0.567 0.762 2.359 1.00 0.00 S ATOM 0 H CYS A 3 -0.305 3.108 3.742 1.00 0.00 H new ATOM 0 HA CYS A 3 0.217 3.308 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.287 2.436 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.783 2.024 0.719 1.00 0.00 H new ATOM 44 N CYS A 4 -1.277 5.622 2.349 1.00 0.00 N ATOM 45 CA CYS A 4 -1.851 6.920 2.158 1.00 0.00 C ATOM 46 C CYS A 4 -0.742 7.938 2.116 1.00 0.00 C ATOM 47 O CYS A 4 -0.771 8.880 1.329 1.00 0.00 O ATOM 48 CB CYS A 4 -2.875 7.229 3.236 1.00 0.00 C ATOM 49 SG CYS A 4 -4.264 6.049 3.259 1.00 0.00 S ATOM 0 H CYS A 4 -0.847 5.483 3.264 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.389 6.951 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.383 7.222 4.209 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.263 8.236 3.082 1.00 0.00 H new ATOM 54 N ASN A 5 0.253 7.717 2.939 1.00 0.00 N ATOM 55 CA ASN A 5 1.427 8.544 2.970 1.00 0.00 C ATOM 56 C ASN A 5 2.529 7.804 3.684 1.00 0.00 C ATOM 57 O ASN A 5 2.434 7.541 4.886 1.00 0.00 O ATOM 58 CB ASN A 5 1.143 9.861 3.673 1.00 0.00 C ATOM 59 CG ASN A 5 2.300 10.826 3.572 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.183 10.859 4.429 1.00 0.00 O ATOM 61 ND2 ASN A 5 2.308 11.613 2.527 1.00 0.00 N ATOM 0 H ASN A 5 0.268 6.950 3.611 1.00 0.00 H new ATOM 0 HA ASN A 5 1.732 8.768 1.948 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.253 10.317 3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.923 9.670 4.723 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.065 12.285 2.400 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.557 11.555 1.839 1.00 0.00 H new ATOM 68 N GLY A 6 3.529 7.409 2.955 1.00 0.00 N ATOM 69 CA GLY A 6 4.627 6.700 3.544 1.00 0.00 C ATOM 70 C GLY A 6 4.892 5.403 2.833 1.00 0.00 C ATOM 71 O GLY A 6 4.791 5.346 1.595 1.00 0.00 O ATOM 0 H GLY A 6 3.608 7.565 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.521 7.322 3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.412 6.503 4.594 1.00 0.00 H new ATOM 75 N ARG A 7 5.207 4.359 3.617 1.00 0.00 N ATOM 76 CA ARG A 7 5.556 3.022 3.130 1.00 0.00 C ATOM 77 C ARG A 7 6.730 3.133 2.092 1.00 0.00 C ATOM 78 O ARG A 7 7.391 4.169 2.014 1.00 0.00 O ATOM 79 CB ARG A 7 4.299 2.339 2.519 1.00 0.00 C ATOM 80 CG ARG A 7 4.397 0.831 2.180 1.00 0.00 C ATOM 81 CD ARG A 7 4.654 -0.055 3.406 1.00 0.00 C ATOM 82 NE ARG A 7 5.921 0.212 4.089 1.00 0.00 N ATOM 83 CZ ARG A 7 6.268 -0.306 5.278 1.00 0.00 C ATOM 84 NH1 ARG A 7 5.478 -1.191 5.884 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.408 0.053 5.840 1.00 0.00 N ATOM 0 H ARG A 7 5.225 4.428 4.635 1.00 0.00 H new ATOM 0 HA ARG A 7 5.898 2.399 3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.471 2.474 3.215 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.037 2.873 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.472 0.514 1.699 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.199 0.680 1.458 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.837 0.081 4.115 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.636 -1.099 3.095 1.00 0.00 H new ATOM 0 HE ARG A 7 6.586 0.834 3.630 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.604 -1.479 5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.748 -1.581 6.787 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.020 0.721 5.371 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.677 -0.337 6.743 1.00 0.00 H new ATOM 99 N GLY A 8 7.040 2.078 1.376 1.00 0.00 N ATOM 100 CA GLY A 8 7.990 2.191 0.309 1.00 0.00 C ATOM 101 C GLY A 8 7.283 2.616 -0.952 1.00 0.00 C ATOM 102 O GLY A 8 7.684 3.581 -1.615 1.00 0.00 O ATOM 0 H GLY A 8 6.651 1.145 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.760 2.917 0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.492 1.236 0.153 1.00 0.00 H new ATOM 106 N GLY A 9 6.209 1.916 -1.268 1.00 0.00 N ATOM 107 CA GLY A 9 5.411 2.244 -2.409 1.00 0.00 C ATOM 108 C GLY A 9 4.080 1.535 -2.374 1.00 0.00 C ATOM 109 O GLY A 9 3.835 0.711 -1.486 1.00 0.00 O ATOM 0 H GLY A 9 5.876 1.111 -0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.250 3.321 -2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.946 1.972 -3.319 1.00 0.00 H new ATOM 113 N CYS A 10 3.226 1.840 -3.331 1.00 0.00 N ATOM 114 CA CYS A 10 1.902 1.224 -3.429 1.00 0.00 C ATOM 115 C CYS A 10 2.005 -0.181 -4.013 1.00 0.00 C ATOM 116 O CYS A 10 1.155 -1.036 -3.771 1.00 0.00 O ATOM 117 CB CYS A 10 0.978 2.066 -4.312 1.00 0.00 C ATOM 118 SG CYS A 10 0.747 3.797 -3.777 1.00 0.00 S ATOM 0 H CYS A 10 3.423 2.520 -4.065 1.00 0.00 H new ATOM 0 HA CYS A 10 1.487 1.168 -2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.375 2.067 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.002 1.583 -4.352 1.00 0.00 H new ATOM 123 N SER A 11 3.065 -0.409 -4.758 1.00 0.00 N ATOM 124 CA SER A 11 3.305 -1.676 -5.420 1.00 0.00 C ATOM 125 C SER A 11 3.698 -2.763 -4.402 1.00 0.00 C ATOM 126 O SER A 11 3.534 -3.960 -4.658 1.00 0.00 O ATOM 127 CB SER A 11 4.397 -1.490 -6.498 1.00 0.00 C ATOM 128 OG SER A 11 4.652 -2.682 -7.222 1.00 0.00 O ATOM 0 H SER A 11 3.793 0.286 -4.924 1.00 0.00 H new ATOM 0 HA SER A 11 2.387 -2.009 -5.905 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.090 -0.706 -7.191 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.318 -1.153 -6.023 1.00 0.00 H new ATOM 0 HG SER A 11 5.347 -2.515 -7.892 1.00 0.00 H new ATOM 134 N SER A 12 4.190 -2.334 -3.251 1.00 0.00 N ATOM 135 CA SER A 12 4.605 -3.204 -2.203 1.00 0.00 C ATOM 136 C SER A 12 3.391 -3.986 -1.668 1.00 0.00 C ATOM 137 O SER A 12 2.320 -3.399 -1.443 1.00 0.00 O ATOM 138 CB SER A 12 5.203 -2.324 -1.133 1.00 0.00 C ATOM 139 OG SER A 12 6.135 -1.417 -1.723 1.00 0.00 O ATOM 0 H SER A 12 4.308 -1.345 -3.031 1.00 0.00 H new ATOM 0 HA SER A 12 5.335 -3.937 -2.545 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.416 -1.770 -0.622 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.702 -2.936 -0.382 1.00 0.00 H new ATOM 0 HG SER A 12 5.707 -0.544 -1.849 1.00 0.00 H new ATOM 145 N ARG A 13 3.561 -5.297 -1.458 1.00 0.00 N ATOM 146 CA ARG A 13 2.457 -6.195 -1.049 1.00 0.00 C ATOM 147 C ARG A 13 1.747 -5.772 0.242 1.00 0.00 C ATOM 148 O ARG A 13 0.606 -6.169 0.483 1.00 0.00 O ATOM 149 CB ARG A 13 2.879 -7.670 -0.989 1.00 0.00 C ATOM 150 CG ARG A 13 4.055 -7.985 -0.076 1.00 0.00 C ATOM 151 CD ARG A 13 4.267 -9.490 0.020 1.00 0.00 C ATOM 152 NE ARG A 13 4.449 -10.109 -1.304 1.00 0.00 N ATOM 153 CZ ARG A 13 3.802 -11.212 -1.741 1.00 0.00 C ATOM 154 NH1 ARG A 13 2.983 -11.885 -0.927 1.00 0.00 N ATOM 155 NH2 ARG A 13 3.996 -11.645 -2.983 1.00 0.00 N ATOM 0 H ARG A 13 4.459 -5.770 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 13 1.722 -6.092 -1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.022 -8.261 -0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.128 -7.999 -1.998 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.958 -7.508 -0.458 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.873 -7.573 0.917 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.141 -9.694 0.638 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.411 -9.945 0.518 1.00 0.00 H new ATOM 0 HE ARG A 13 5.115 -9.671 -1.940 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.843 -11.567 0.032 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.498 -12.717 -1.265 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.632 -11.145 -3.604 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.509 -12.477 -3.315 1.00 0.00 H new ATOM 169 N TRP A 14 2.415 -4.981 1.043 1.00 0.00 N ATOM 170 CA TRP A 14 1.853 -4.418 2.261 1.00 0.00 C ATOM 171 C TRP A 14 0.685 -3.530 1.874 1.00 0.00 C ATOM 172 O TRP A 14 -0.414 -3.715 2.331 1.00 0.00 O ATOM 173 CB TRP A 14 2.950 -3.615 2.962 1.00 0.00 C ATOM 174 CG TRP A 14 2.705 -3.229 4.385 1.00 0.00 C ATOM 175 CD1 TRP A 14 3.041 -3.949 5.478 1.00 0.00 C ATOM 176 CD2 TRP A 14 2.136 -2.017 4.874 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.705 -3.267 6.618 1.00 0.00 N ATOM 178 CE2 TRP A 14 2.151 -2.086 6.274 1.00 0.00 C ATOM 179 CE3 TRP A 14 1.612 -0.889 4.273 1.00 0.00 C ATOM 180 CZ2 TRP A 14 1.672 -1.072 7.065 1.00 0.00 C ATOM 181 CZ3 TRP A 14 1.139 0.119 5.067 1.00 0.00 C ATOM 182 CH2 TRP A 14 1.173 0.019 6.447 1.00 0.00 C ATOM 0 H TRP A 14 3.381 -4.701 0.871 1.00 0.00 H new ATOM 0 HA TRP A 14 1.496 -5.192 2.940 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.872 -4.195 2.922 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.122 -2.704 2.389 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.508 -4.923 5.456 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.850 -3.598 7.572 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.577 -0.805 3.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.694 -1.144 8.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.732 1.008 4.609 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.791 0.834 7.044 1.00 0.00 H new ATOM 193 N CYS A 15 0.926 -2.646 0.954 1.00 0.00 N ATOM 194 CA CYS A 15 -0.069 -1.733 0.476 1.00 0.00 C ATOM 195 C CYS A 15 -0.973 -2.351 -0.537 1.00 0.00 C ATOM 196 O CYS A 15 -1.994 -1.801 -0.868 1.00 0.00 O ATOM 197 CB CYS A 15 0.570 -0.519 -0.079 1.00 0.00 C ATOM 198 SG CYS A 15 1.107 0.627 1.208 1.00 0.00 S ATOM 0 H CYS A 15 1.836 -2.536 0.506 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.687 -1.458 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.429 -0.809 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.132 -0.013 -0.742 1.00 0.00 H new ATOM 203 N ARG A 16 -0.579 -3.463 -1.065 1.00 0.00 N ATOM 204 CA ARG A 16 -1.468 -4.205 -1.933 1.00 0.00 C ATOM 205 C ARG A 16 -2.617 -4.784 -1.115 1.00 0.00 C ATOM 206 O ARG A 16 -3.744 -4.927 -1.608 1.00 0.00 O ATOM 207 CB ARG A 16 -0.736 -5.309 -2.691 1.00 0.00 C ATOM 208 CG ARG A 16 0.310 -4.810 -3.688 1.00 0.00 C ATOM 209 CD ARG A 16 -0.316 -3.894 -4.728 1.00 0.00 C ATOM 210 NE ARG A 16 -1.459 -4.538 -5.385 1.00 0.00 N ATOM 211 CZ ARG A 16 -2.525 -3.901 -5.887 1.00 0.00 C ATOM 212 NH1 ARG A 16 -2.584 -2.568 -5.897 1.00 0.00 N ATOM 213 NH2 ARG A 16 -3.531 -4.603 -6.370 1.00 0.00 N ATOM 0 H ARG A 16 0.339 -3.884 -0.921 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.865 -3.516 -2.679 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.248 -5.965 -1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.469 -5.913 -3.225 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.098 -4.276 -3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.779 -5.660 -4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.641 -2.969 -4.253 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.431 -3.624 -5.475 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.440 -5.555 -5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.811 -2.020 -5.519 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.402 -2.097 -6.283 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.493 -5.622 -6.359 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.347 -4.127 -6.754 1.00 0.00 H new ATOM 227 N ASP A 17 -2.332 -5.080 0.143 1.00 0.00 N ATOM 228 CA ASP A 17 -3.325 -5.638 1.048 1.00 0.00 C ATOM 229 C ASP A 17 -3.960 -4.539 1.887 1.00 0.00 C ATOM 230 O ASP A 17 -5.179 -4.369 1.902 1.00 0.00 O ATOM 231 CB ASP A 17 -2.688 -6.655 1.988 1.00 0.00 C ATOM 232 CG ASP A 17 -3.731 -7.436 2.755 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.131 -7.029 3.867 1.00 0.00 O ATOM 234 OD2 ASP A 17 -4.181 -8.477 2.251 1.00 0.00 O ATOM 0 H ASP A 17 -1.413 -4.942 0.564 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.086 -6.127 0.440 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.067 -7.343 1.414 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.030 -6.141 2.689 1.00 0.00 H new ATOM 239 N HIS A 18 -3.108 -3.739 2.510 1.00 0.00 N ATOM 240 CA HIS A 18 -3.497 -2.681 3.458 1.00 0.00 C ATOM 241 C HIS A 18 -3.771 -1.387 2.696 1.00 0.00 C ATOM 242 O HIS A 18 -3.587 -0.273 3.215 1.00 0.00 O ATOM 243 CB HIS A 18 -2.357 -2.445 4.500 1.00 0.00 C ATOM 244 CG HIS A 18 -1.874 -3.691 5.217 1.00 0.00 C ATOM 245 ND1 HIS A 18 -0.645 -4.013 5.684 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -2.660 -4.771 5.489 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -0.684 -5.290 6.245 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -1.930 -5.695 6.097 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.099 -3.801 2.374 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.399 -2.992 3.985 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.510 -1.986 3.991 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.708 -1.729 5.244 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.180 -3.416 5.634 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.709 -4.859 5.248 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.131 -5.831 6.702 1.00 0.00 H new ATOM 256 N ALA A 19 -4.231 -1.551 1.474 1.00 0.00 N ATOM 257 CA ALA A 19 -4.550 -0.460 0.578 1.00 0.00 C ATOM 258 C ALA A 19 -5.728 0.358 1.085 1.00 0.00 C ATOM 259 O ALA A 19 -6.900 0.027 0.840 1.00 0.00 O ATOM 260 CB ALA A 19 -4.854 -0.982 -0.811 1.00 0.00 C ATOM 0 H ALA A 19 -4.398 -2.471 1.066 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.676 0.190 0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.091 -0.147 -1.470 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.985 -1.514 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.705 -1.662 -0.766 1.00 0.00 H new ATOM 266 N ARG A 20 -5.427 1.365 1.852 1.00 0.00 N ATOM 267 CA ARG A 20 -6.431 2.271 2.333 1.00 0.00 C ATOM 268 C ARG A 20 -6.683 3.334 1.284 1.00 0.00 C ATOM 269 O ARG A 20 -7.815 3.545 0.851 1.00 0.00 O ATOM 270 CB ARG A 20 -6.004 2.906 3.657 1.00 0.00 C ATOM 271 CG ARG A 20 -5.793 1.912 4.797 1.00 0.00 C ATOM 272 CD ARG A 20 -7.054 1.111 5.091 1.00 0.00 C ATOM 273 NE ARG A 20 -8.191 1.970 5.459 1.00 0.00 N ATOM 274 CZ ARG A 20 -9.439 1.532 5.675 1.00 0.00 C ATOM 275 NH1 ARG A 20 -9.733 0.241 5.513 1.00 0.00 N ATOM 276 NH2 ARG A 20 -10.389 2.385 6.043 1.00 0.00 N ATOM 0 H ARG A 20 -4.480 1.582 2.162 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.353 1.719 2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.078 3.459 3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.761 3.630 3.959 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.982 1.231 4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.486 2.449 5.695 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.318 0.519 4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.855 0.409 5.901 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.017 2.970 5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.007 -0.415 5.224 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.684 -0.090 5.678 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.169 3.374 6.161 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.339 2.051 6.207 1.00 0.00 H new ATOM 290 N CYS A 21 -5.631 3.983 0.862 1.00 0.00 N ATOM 291 CA CYS A 21 -5.732 5.002 -0.153 1.00 0.00 C ATOM 292 C CYS A 21 -5.124 4.490 -1.451 1.00 0.00 C ATOM 293 O CYS A 21 -5.822 4.314 -2.445 1.00 0.00 O ATOM 294 CB CYS A 21 -5.032 6.274 0.320 1.00 0.00 C ATOM 295 SG CYS A 21 -5.601 6.849 1.959 1.00 0.00 S ATOM 0 H CYS A 21 -4.685 3.823 1.208 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.780 5.239 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.957 6.096 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.198 7.065 -0.412 1.00 0.00 H new ATOM 300 N CYS A 22 -3.844 4.212 -1.426 1.00 0.00 N ATOM 301 CA CYS A 22 -3.127 3.705 -2.572 1.00 0.00 C ATOM 302 C CYS A 22 -2.491 2.366 -2.212 1.00 0.00 C ATOM 303 O CYS A 22 -1.478 2.312 -1.517 1.00 0.00 O ATOM 304 CB CYS A 22 -2.053 4.717 -2.997 1.00 0.00 C ATOM 305 SG CYS A 22 -1.102 4.261 -4.488 1.00 0.00 S ATOM 0 H CYS A 22 -3.262 4.333 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.813 3.558 -3.406 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.533 5.680 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.357 4.853 -2.169 1.00 0.00 H new