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=-0.0086) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 170:sc=0.000342 USER MOD Single : A 18 HIS :FLIP no HD1:sc= 0 F(o=-1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.490 4.078 6.312 1.00 0.00 N ATOM 28 CA GLY A 2 1.506 5.148 5.347 1.00 0.00 C ATOM 29 C GLY A 2 1.138 4.769 3.947 1.00 0.00 C ATOM 30 O GLY A 2 1.781 5.185 3.032 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.821 5.926 5.684 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.504 5.585 5.334 1.00 0.00 H new ATOM 34 N CYS A 3 0.097 4.044 3.768 1.00 0.00 N ATOM 35 CA CYS A 3 -0.340 3.722 2.415 1.00 0.00 C ATOM 36 C CYS A 3 -1.217 4.845 1.860 1.00 0.00 C ATOM 37 O CYS A 3 -1.767 4.751 0.769 1.00 0.00 O ATOM 38 CB CYS A 3 -1.006 2.351 2.318 1.00 0.00 C ATOM 39 SG CYS A 3 0.092 0.970 2.816 1.00 0.00 S ATOM 0 H CYS A 3 -0.478 3.655 4.515 1.00 0.00 H new ATOM 0 HA CYS A 3 0.548 3.650 1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.896 2.343 2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.339 2.189 1.293 1.00 0.00 H new ATOM 44 N CYS A 4 -1.382 5.883 2.655 1.00 0.00 N ATOM 45 CA CYS A 4 -1.977 7.123 2.193 1.00 0.00 C ATOM 46 C CYS A 4 -0.912 8.215 2.300 1.00 0.00 C ATOM 47 O CYS A 4 -0.910 9.192 1.552 1.00 0.00 O ATOM 48 CB CYS A 4 -3.197 7.503 3.045 1.00 0.00 C ATOM 49 SG CYS A 4 -4.455 6.190 3.200 1.00 0.00 S ATOM 0 H CYS A 4 -1.108 5.892 3.638 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.318 7.006 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.855 7.780 4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.665 8.387 2.612 1.00 0.00 H new ATOM 54 N ASN A 5 0.011 8.002 3.227 1.00 0.00 N ATOM 55 CA ASN A 5 1.078 8.943 3.522 1.00 0.00 C ATOM 56 C ASN A 5 2.252 8.821 2.554 1.00 0.00 C ATOM 57 O ASN A 5 2.672 9.814 1.950 1.00 0.00 O ATOM 58 CB ASN A 5 1.554 8.770 4.974 1.00 0.00 C ATOM 59 CG ASN A 5 2.692 9.700 5.356 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.865 9.346 5.232 1.00 0.00 O ATOM 61 ND2 ASN A 5 2.363 10.876 5.813 1.00 0.00 N ATOM 0 H ASN A 5 0.039 7.160 3.802 1.00 0.00 H new ATOM 0 HA ASN A 5 0.668 9.945 3.394 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.713 8.943 5.646 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.874 7.739 5.122 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.089 11.540 6.082 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.380 11.132 5.901 1.00 0.00 H new ATOM 68 N GLY A 6 2.760 7.622 2.392 1.00 0.00 N ATOM 69 CA GLY A 6 3.910 7.402 1.557 1.00 0.00 C ATOM 70 C GLY A 6 4.818 6.341 2.136 1.00 0.00 C ATOM 71 O GLY A 6 5.904 6.643 2.629 1.00 0.00 O ATOM 0 H GLY A 6 2.389 6.780 2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.586 7.101 0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.463 8.334 1.444 1.00 0.00 H new ATOM 75 N ARG A 7 4.366 5.102 2.105 1.00 0.00 N ATOM 76 CA ARG A 7 5.138 3.981 2.616 1.00 0.00 C ATOM 77 C ARG A 7 6.139 3.574 1.513 1.00 0.00 C ATOM 78 O ARG A 7 6.120 4.152 0.417 1.00 0.00 O ATOM 79 CB ARG A 7 4.200 2.786 2.919 1.00 0.00 C ATOM 80 CG ARG A 7 4.775 1.746 3.879 1.00 0.00 C ATOM 81 CD ARG A 7 4.077 0.402 3.752 1.00 0.00 C ATOM 82 NE ARG A 7 4.333 -0.179 2.439 1.00 0.00 N ATOM 83 CZ ARG A 7 5.056 -1.281 2.215 1.00 0.00 C ATOM 84 NH1 ARG A 7 5.604 -1.964 3.225 1.00 0.00 N ATOM 85 NH2 ARG A 7 5.251 -1.678 0.982 1.00 0.00 N ATOM 0 H ARG A 7 3.455 4.842 1.726 1.00 0.00 H new ATOM 0 HA ARG A 7 5.654 4.260 3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.269 3.170 3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.948 2.293 1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.840 1.621 3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.681 2.107 4.903 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.430 -0.274 4.531 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.004 0.526 3.899 1.00 0.00 H new ATOM 0 HE ARG A 7 3.929 0.292 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.474 -1.646 4.185 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.153 -2.803 3.035 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.853 -1.148 0.207 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.801 -2.517 0.797 1.00 0.00 H new ATOM 99 N GLY A 8 6.988 2.605 1.779 1.00 0.00 N ATOM 100 CA GLY A 8 7.918 2.132 0.780 1.00 0.00 C ATOM 101 C GLY A 8 7.256 1.288 -0.301 1.00 0.00 C ATOM 102 O GLY A 8 7.358 0.061 -0.293 1.00 0.00 O ATOM 0 H GLY A 8 7.053 2.130 2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.409 2.987 0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.696 1.544 1.266 1.00 0.00 H new ATOM 106 N GLY A 9 6.546 1.935 -1.191 1.00 0.00 N ATOM 107 CA GLY A 9 5.968 1.268 -2.328 1.00 0.00 C ATOM 108 C GLY A 9 4.529 0.843 -2.139 1.00 0.00 C ATOM 109 O GLY A 9 4.165 0.201 -1.121 1.00 0.00 O ATOM 0 H GLY A 9 6.353 2.936 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.028 1.931 -3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.567 0.387 -2.560 1.00 0.00 H new ATOM 113 N CYS A 10 3.726 1.161 -3.133 1.00 0.00 N ATOM 114 CA CYS A 10 2.306 0.833 -3.162 1.00 0.00 C ATOM 115 C CYS A 10 2.069 -0.488 -3.881 1.00 0.00 C ATOM 116 O CYS A 10 1.044 -1.151 -3.680 1.00 0.00 O ATOM 117 CB CYS A 10 1.498 1.931 -3.863 1.00 0.00 C ATOM 118 SG CYS A 10 1.559 3.571 -3.077 1.00 0.00 S ATOM 0 H CYS A 10 4.043 1.664 -3.962 1.00 0.00 H new ATOM 0 HA CYS A 10 1.974 0.749 -2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.858 2.025 -4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.457 1.612 -3.919 1.00 0.00 H new ATOM 123 N SER A 11 3.008 -0.864 -4.718 1.00 0.00 N ATOM 124 CA SER A 11 2.912 -2.095 -5.470 1.00 0.00 C ATOM 125 C SER A 11 3.371 -3.237 -4.593 1.00 0.00 C ATOM 126 O SER A 11 3.040 -4.391 -4.841 1.00 0.00 O ATOM 127 CB SER A 11 3.749 -2.011 -6.764 1.00 0.00 C ATOM 128 OG SER A 11 3.538 -3.136 -7.627 1.00 0.00 O ATOM 0 H SER A 11 3.857 -0.328 -4.897 1.00 0.00 H new ATOM 0 HA SER A 11 1.877 -2.265 -5.767 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.496 -1.095 -7.298 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.806 -1.948 -6.506 1.00 0.00 H new ATOM 0 HG SER A 11 4.087 -3.038 -8.433 1.00 0.00 H new ATOM 134 N SER A 12 4.129 -2.902 -3.567 1.00 0.00 N ATOM 135 CA SER A 12 4.561 -3.865 -2.608 1.00 0.00 C ATOM 136 C SER A 12 3.328 -4.344 -1.826 1.00 0.00 C ATOM 137 O SER A 12 2.349 -3.589 -1.656 1.00 0.00 O ATOM 138 CB SER A 12 5.604 -3.246 -1.699 1.00 0.00 C ATOM 139 OG SER A 12 6.210 -4.193 -0.849 1.00 0.00 O ATOM 0 H SER A 12 4.455 -1.953 -3.387 1.00 0.00 H new ATOM 0 HA SER A 12 5.025 -4.724 -3.093 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.371 -2.765 -2.306 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.139 -2.466 -1.096 1.00 0.00 H new ATOM 0 HG SER A 12 6.980 -3.785 -0.401 1.00 0.00 H new ATOM 145 N ARG A 13 3.416 -5.537 -1.308 1.00 0.00 N ATOM 146 CA ARG A 13 2.268 -6.286 -0.779 1.00 0.00 C ATOM 147 C ARG A 13 1.491 -5.619 0.354 1.00 0.00 C ATOM 148 O ARG A 13 0.300 -5.888 0.509 1.00 0.00 O ATOM 149 CB ARG A 13 2.648 -7.715 -0.402 1.00 0.00 C ATOM 150 CG ARG A 13 3.165 -8.539 -1.573 1.00 0.00 C ATOM 151 CD ARG A 13 3.439 -9.970 -1.170 1.00 0.00 C ATOM 152 NE ARG A 13 4.417 -10.081 -0.081 1.00 0.00 N ATOM 153 CZ ARG A 13 4.539 -11.150 0.724 1.00 0.00 C ATOM 154 NH1 ARG A 13 3.785 -12.231 0.520 1.00 0.00 N ATOM 155 NH2 ARG A 13 5.420 -11.147 1.712 1.00 0.00 N ATOM 0 H ARG A 13 4.299 -6.043 -1.232 1.00 0.00 H new ATOM 0 HA ARG A 13 1.572 -6.299 -1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.411 -7.686 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.777 -8.213 0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.434 -8.522 -2.381 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.079 -8.088 -1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.505 -10.440 -0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.803 -10.522 -2.036 1.00 0.00 H new ATOM 0 HE ARG A 13 5.046 -9.294 0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.114 -12.247 -0.248 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.879 -13.041 1.132 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.011 -10.330 1.866 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.508 -11.962 2.320 1.00 0.00 H new ATOM 169 N TRP A 14 2.122 -4.768 1.139 1.00 0.00 N ATOM 170 CA TRP A 14 1.415 -4.138 2.262 1.00 0.00 C ATOM 171 C TRP A 14 0.350 -3.204 1.729 1.00 0.00 C ATOM 172 O TRP A 14 -0.830 -3.416 1.937 1.00 0.00 O ATOM 173 CB TRP A 14 2.377 -3.377 3.198 1.00 0.00 C ATOM 174 CG TRP A 14 1.928 -3.333 4.638 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.505 -4.002 5.659 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.820 -2.614 5.215 1.00 0.00 C ATOM 177 NE1 TRP A 14 1.822 -3.784 6.829 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.788 -2.936 6.587 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.149 -1.747 4.715 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -0.169 -2.426 7.451 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.098 -1.239 5.576 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.102 -1.582 6.929 1.00 0.00 C ATOM 0 H TRP A 14 3.099 -4.495 1.034 1.00 0.00 H new ATOM 0 HA TRP A 14 0.950 -4.927 2.853 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.360 -3.845 3.149 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.491 -2.356 2.833 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.384 -4.623 5.567 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.053 -4.193 7.735 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.157 -1.477 3.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.174 -2.688 8.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.851 -0.564 5.197 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.862 -1.169 7.576 1.00 0.00 H new ATOM 193 N CYS A 15 0.771 -2.224 0.998 1.00 0.00 N ATOM 194 CA CYS A 15 -0.114 -1.256 0.428 1.00 0.00 C ATOM 195 C CYS A 15 -0.879 -1.828 -0.749 1.00 0.00 C ATOM 196 O CYS A 15 -1.745 -1.192 -1.304 1.00 0.00 O ATOM 197 CB CYS A 15 0.667 -0.079 -0.010 1.00 0.00 C ATOM 198 SG CYS A 15 1.493 0.847 1.334 1.00 0.00 S ATOM 0 H CYS A 15 1.754 -2.069 0.775 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.839 -0.965 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.424 -0.409 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.003 0.601 -0.544 1.00 0.00 H new ATOM 203 N ARG A 16 -0.489 -2.979 -1.186 1.00 0.00 N ATOM 204 CA ARG A 16 -1.246 -3.675 -2.189 1.00 0.00 C ATOM 205 C ARG A 16 -2.454 -4.356 -1.565 1.00 0.00 C ATOM 206 O ARG A 16 -3.566 -4.230 -2.067 1.00 0.00 O ATOM 207 CB ARG A 16 -0.379 -4.672 -2.953 1.00 0.00 C ATOM 208 CG ARG A 16 -1.124 -5.499 -3.995 1.00 0.00 C ATOM 209 CD ARG A 16 -1.871 -4.635 -5.000 1.00 0.00 C ATOM 210 NE ARG A 16 -0.996 -3.692 -5.710 1.00 0.00 N ATOM 211 CZ ARG A 16 -0.970 -3.541 -7.040 1.00 0.00 C ATOM 212 NH1 ARG A 16 -1.706 -4.330 -7.816 1.00 0.00 N ATOM 213 NH2 ARG A 16 -0.215 -2.598 -7.594 1.00 0.00 N ATOM 0 H ARG A 16 0.350 -3.464 -0.868 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.604 -2.942 -2.912 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.425 -4.128 -3.448 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.088 -5.349 -2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.414 -6.135 -4.524 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.831 -6.159 -3.492 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.367 -5.279 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.652 -4.078 -4.482 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.367 -3.114 -5.153 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.292 -5.053 -7.399 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.684 -4.213 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.349 -1.985 -7.005 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.199 -2.488 -8.608 1.00 0.00 H new ATOM 227 N ASP A 17 -2.245 -5.027 -0.461 1.00 0.00 N ATOM 228 CA ASP A 17 -3.318 -5.780 0.158 1.00 0.00 C ATOM 229 C ASP A 17 -4.117 -4.907 1.086 1.00 0.00 C ATOM 230 O ASP A 17 -5.331 -4.754 0.945 1.00 0.00 O ATOM 231 CB ASP A 17 -2.763 -6.932 0.981 1.00 0.00 C ATOM 232 CG ASP A 17 -3.858 -7.900 1.383 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.465 -7.733 2.457 1.00 0.00 O ATOM 234 OD2 ASP A 17 -4.147 -8.843 0.606 1.00 0.00 O ATOM 0 H ASP A 17 -1.351 -5.071 0.028 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.949 -6.157 -0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.002 -7.459 0.406 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.274 -6.542 1.874 1.00 0.00 H new ATOM 239 N HIS A 18 -3.417 -4.269 1.978 1.00 0.00 N ATOM 240 CA HIS A 18 -4.007 -3.520 3.069 1.00 0.00 C ATOM 241 C HIS A 18 -4.101 -2.052 2.667 1.00 0.00 C ATOM 242 O HIS A 18 -4.045 -1.158 3.511 1.00 0.00 O ATOM 243 CB HIS A 18 -3.116 -3.639 4.332 1.00 0.00 C ATOM 244 CG HIS A 18 -2.456 -4.986 4.566 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.148 -5.325 4.524 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.124 -6.141 4.852 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.008 -6.683 4.776 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.233 -7.130 4.970 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.397 -4.249 1.975 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.998 -3.917 3.286 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.335 -2.881 4.272 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.725 -3.401 5.204 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.194 -6.239 4.964 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.091 -7.252 4.807 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.469 -8.100 5.182 1.00 0.00 H new ATOM 256 N ALA A 19 -4.265 -1.823 1.377 1.00 0.00 N ATOM 257 CA ALA A 19 -4.343 -0.493 0.806 1.00 0.00 C ATOM 258 C ALA A 19 -5.485 0.296 1.395 1.00 0.00 C ATOM 259 O ALA A 19 -6.651 -0.089 1.261 1.00 0.00 O ATOM 260 CB ALA A 19 -4.563 -0.581 -0.690 1.00 0.00 C ATOM 0 H ALA A 19 -4.349 -2.569 0.686 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.402 0.009 1.031 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.620 0.424 -1.109 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.733 -1.119 -1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.494 -1.111 -0.890 1.00 0.00 H new ATOM 266 N ARG A 20 -5.168 1.358 2.078 1.00 0.00 N ATOM 267 CA ARG A 20 -6.193 2.253 2.541 1.00 0.00 C ATOM 268 C ARG A 20 -6.438 3.311 1.477 1.00 0.00 C ATOM 269 O ARG A 20 -7.558 3.743 1.271 1.00 0.00 O ATOM 270 CB ARG A 20 -5.820 2.879 3.894 1.00 0.00 C ATOM 271 CG ARG A 20 -6.878 3.823 4.485 1.00 0.00 C ATOM 272 CD ARG A 20 -8.252 3.157 4.588 1.00 0.00 C ATOM 273 NE ARG A 20 -8.227 1.906 5.358 1.00 0.00 N ATOM 274 CZ ARG A 20 -9.203 0.972 5.352 1.00 0.00 C ATOM 275 NH1 ARG A 20 -10.301 1.148 4.616 1.00 0.00 N ATOM 276 NH2 ARG A 20 -9.072 -0.134 6.077 1.00 0.00 N ATOM 0 H ARG A 20 -4.216 1.626 2.326 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.115 1.695 2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.630 2.078 4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.887 3.430 3.778 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.559 4.150 5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.954 4.716 3.864 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.952 3.850 5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.627 2.953 3.585 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.410 1.729 5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.408 1.992 4.053 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.034 0.439 4.616 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.233 -0.279 6.639 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.810 -0.838 6.071 1.00 0.00 H new ATOM 290 N CYS A 21 -5.384 3.693 0.778 1.00 0.00 N ATOM 291 CA CYS A 21 -5.499 4.690 -0.274 1.00 0.00 C ATOM 292 C CYS A 21 -4.691 4.255 -1.498 1.00 0.00 C ATOM 293 O CYS A 21 -5.252 3.836 -2.504 1.00 0.00 O ATOM 294 CB CYS A 21 -5.020 6.060 0.223 1.00 0.00 C ATOM 295 SG CYS A 21 -5.815 6.636 1.763 1.00 0.00 S ATOM 0 H CYS A 21 -4.441 3.330 0.918 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.548 4.778 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.942 6.017 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.198 6.798 -0.559 1.00 0.00 H new ATOM 300 N CYS A 22 -3.380 4.294 -1.389 1.00 0.00 N ATOM 301 CA CYS A 22 -2.515 3.937 -2.490 1.00 0.00 C ATOM 302 C CYS A 22 -2.259 2.435 -2.465 1.00 0.00 C ATOM 303 O CYS A 22 -1.406 1.946 -1.719 1.00 0.00 O ATOM 304 CB CYS A 22 -1.190 4.727 -2.411 1.00 0.00 C ATOM 305 SG CYS A 22 -0.073 4.510 -3.845 1.00 0.00 S ATOM 0 H CYS A 22 -2.888 4.572 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.000 4.195 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.422 5.787 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.659 4.427 -1.507 1.00 0.00 H new