USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 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 :FLIP amide:sc= -0.102 F(o=-1.2,f=-0.1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -170:sc= 0.139 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0232 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.098 X(o=-0.098,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -3.841 0.424 3.909 1.00 0.00 N ATOM 23 CA CYS A 3 -3.330 0.586 2.574 1.00 0.00 C ATOM 24 C CYS A 3 -4.449 0.788 1.587 1.00 0.00 C ATOM 25 O CYS A 3 -4.277 1.381 0.532 1.00 0.00 O ATOM 26 CB CYS A 3 -2.529 -0.644 2.210 1.00 0.00 C ATOM 27 SG CYS A 3 -1.261 -1.094 3.455 1.00 0.00 S ATOM 0 HA CYS A 3 -2.694 1.471 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.210 -1.485 2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.040 -0.477 1.250 1.00 0.00 H new ATOM 32 N CYS A 4 -5.593 0.360 1.965 1.00 0.00 N ATOM 33 CA CYS A 4 -6.741 0.404 1.103 1.00 0.00 C ATOM 34 C CYS A 4 -7.667 1.521 1.528 1.00 0.00 C ATOM 35 O CYS A 4 -8.816 1.590 1.100 1.00 0.00 O ATOM 36 CB CYS A 4 -7.466 -0.926 1.166 1.00 0.00 C ATOM 37 SG CYS A 4 -6.400 -2.364 0.836 1.00 0.00 S ATOM 0 H CYS A 4 -5.775 -0.037 2.887 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.418 0.592 0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.915 -1.038 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.282 -0.918 0.444 1.00 0.00 H new ATOM 42 N ASN A 5 -7.149 2.439 2.319 1.00 0.00 N ATOM 43 CA ASN A 5 -7.967 3.513 2.854 1.00 0.00 C ATOM 44 C ASN A 5 -7.967 4.712 1.902 1.00 0.00 C ATOM 45 O ASN A 5 -8.603 5.732 2.156 1.00 0.00 O ATOM 46 CB ASN A 5 -7.476 3.933 4.246 1.00 0.00 C ATOM 47 CG ASN A 5 -8.484 4.794 5.006 1.00 0.00 C ATOM 48 OD1 ASN A 5 -9.755 4.487 4.872 1.00 0.00 O flip ATOM 49 ND2 ASN A 5 -8.104 5.689 5.767 1.00 0.00 N flip ATOM 0 H ASN A 5 -6.170 2.465 2.606 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.989 3.146 2.950 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.257 3.040 4.831 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.541 4.485 4.143 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.110 5.902 5.847 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.784 6.215 6.315 1.00 0.00 H new ATOM 56 N GLY A 6 -7.265 4.583 0.804 1.00 0.00 N ATOM 57 CA GLY A 6 -7.236 5.635 -0.169 1.00 0.00 C ATOM 58 C GLY A 6 -6.017 5.548 -1.042 1.00 0.00 C ATOM 59 O GLY A 6 -5.162 4.678 -0.809 1.00 0.00 O ATOM 0 H GLY A 6 -6.709 3.761 0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.132 5.584 -0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.253 6.600 0.337 1.00 0.00 H new ATOM 63 N PRO A 7 -5.890 6.450 -2.043 1.00 0.00 N ATOM 64 CA PRO A 7 -4.749 6.487 -2.975 1.00 0.00 C ATOM 65 C PRO A 7 -3.391 6.527 -2.269 1.00 0.00 C ATOM 66 O PRO A 7 -2.431 5.887 -2.710 1.00 0.00 O ATOM 67 CB PRO A 7 -4.967 7.786 -3.770 1.00 0.00 C ATOM 68 CG PRO A 7 -6.029 8.534 -3.036 1.00 0.00 C ATOM 69 CD PRO A 7 -6.866 7.500 -2.359 1.00 0.00 C ATOM 0 HA PRO A 7 -4.718 5.587 -3.589 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.047 8.368 -3.829 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.275 7.572 -4.793 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.593 9.220 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.628 9.134 -3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.345 7.891 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.660 7.132 -3.009 1.00 0.00 H new ATOM 77 N LYS A 8 -3.321 7.211 -1.138 1.00 0.00 N ATOM 78 CA LYS A 8 -2.075 7.350 -0.413 1.00 0.00 C ATOM 79 C LYS A 8 -1.891 6.218 0.567 1.00 0.00 C ATOM 80 O LYS A 8 -1.108 6.313 1.502 1.00 0.00 O ATOM 81 CB LYS A 8 -1.998 8.683 0.310 1.00 0.00 C ATOM 82 CG LYS A 8 -1.922 9.890 -0.605 1.00 0.00 C ATOM 83 CD LYS A 8 -1.804 11.165 0.208 1.00 0.00 C ATOM 84 CE LYS A 8 -0.545 11.160 1.052 1.00 0.00 C ATOM 85 NZ LYS A 8 -0.491 12.306 1.971 1.00 0.00 N ATOM 0 H LYS A 8 -4.117 7.679 -0.704 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.269 7.313 -1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.872 8.785 0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.123 8.680 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.064 9.796 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.811 9.934 -1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.794 12.026 -0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.677 11.271 0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.497 10.234 1.625 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.328 11.177 0.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.386 12.263 2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.511 13.191 1.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.310 12.276 2.611 1.00 0.00 H new ATOM 99 N GLY A 9 -2.627 5.158 0.367 1.00 0.00 N ATOM 100 CA GLY A 9 -2.403 3.978 1.114 1.00 0.00 C ATOM 101 C GLY A 9 -1.438 3.094 0.363 1.00 0.00 C ATOM 102 O GLY A 9 -0.649 2.385 0.961 1.00 0.00 O ATOM 0 H GLY A 9 -3.386 5.100 -0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.000 4.225 2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.344 3.453 1.279 1.00 0.00 H new ATOM 106 N CYS A 10 -1.456 3.217 -0.957 1.00 0.00 N ATOM 107 CA CYS A 10 -0.647 2.389 -1.850 1.00 0.00 C ATOM 108 C CYS A 10 0.657 3.083 -2.235 1.00 0.00 C ATOM 109 O CYS A 10 1.390 2.623 -3.117 1.00 0.00 O ATOM 110 CB CYS A 10 -1.453 2.067 -3.102 1.00 0.00 C ATOM 111 SG CYS A 10 -3.011 1.203 -2.748 1.00 0.00 S ATOM 0 H CYS A 10 -2.036 3.899 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.388 1.470 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.671 2.993 -3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.847 1.452 -3.768 1.00 0.00 H new ATOM 116 N SER A 11 0.958 4.153 -1.545 1.00 0.00 N ATOM 117 CA SER A 11 2.131 4.948 -1.789 1.00 0.00 C ATOM 118 C SER A 11 3.394 4.249 -1.279 1.00 0.00 C ATOM 119 O SER A 11 4.487 4.430 -1.816 1.00 0.00 O ATOM 120 CB SER A 11 1.914 6.263 -1.092 1.00 0.00 C ATOM 121 OG SER A 11 1.307 6.005 0.156 1.00 0.00 O ATOM 0 H SER A 11 0.380 4.503 -0.781 1.00 0.00 H new ATOM 0 HA SER A 11 2.281 5.098 -2.858 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.863 6.781 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.281 6.913 -1.696 1.00 0.00 H new ATOM 0 HG SER A 11 1.013 6.849 0.558 1.00 0.00 H new ATOM 127 N SER A 12 3.236 3.441 -0.265 1.00 0.00 N ATOM 128 CA SER A 12 4.331 2.722 0.293 1.00 0.00 C ATOM 129 C SER A 12 4.508 1.391 -0.441 1.00 0.00 C ATOM 130 O SER A 12 3.518 0.743 -0.818 1.00 0.00 O ATOM 131 CB SER A 12 4.079 2.511 1.787 1.00 0.00 C ATOM 132 OG SER A 12 2.804 1.917 1.993 1.00 0.00 O ATOM 0 H SER A 12 2.341 3.268 0.192 1.00 0.00 H new ATOM 0 HA SER A 12 5.254 3.289 0.174 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.857 1.874 2.208 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.132 3.466 2.310 1.00 0.00 H new ATOM 0 HG SER A 12 2.656 1.786 2.953 1.00 0.00 H new ATOM 138 N LYS A 13 5.754 0.997 -0.661 1.00 0.00 N ATOM 139 CA LYS A 13 6.071 -0.269 -1.319 1.00 0.00 C ATOM 140 C LYS A 13 5.521 -1.423 -0.495 1.00 0.00 C ATOM 141 O LYS A 13 5.073 -2.421 -1.038 1.00 0.00 O ATOM 142 CB LYS A 13 7.585 -0.436 -1.486 1.00 0.00 C ATOM 143 CG LYS A 13 7.992 -1.714 -2.211 1.00 0.00 C ATOM 144 CD LYS A 13 9.491 -1.923 -2.168 1.00 0.00 C ATOM 145 CE LYS A 13 9.899 -3.178 -2.923 1.00 0.00 C ATOM 146 NZ LYS A 13 11.345 -3.447 -2.788 1.00 0.00 N ATOM 0 H LYS A 13 6.573 1.541 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 13 5.612 -0.267 -2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.976 0.421 -2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.052 -0.425 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.491 -2.568 -1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.660 -1.667 -3.248 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.993 -1.057 -2.600 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.820 -1.997 -1.131 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.333 -4.030 -2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.646 -3.068 -3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.588 -4.310 -3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.885 -2.644 -3.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.582 -3.577 -1.784 1.00 0.00 H new ATOM 160 N TRP A 14 5.556 -1.256 0.819 1.00 0.00 N ATOM 161 CA TRP A 14 5.027 -2.223 1.762 1.00 0.00 C ATOM 162 C TRP A 14 3.562 -2.537 1.425 1.00 0.00 C ATOM 163 O TRP A 14 3.186 -3.700 1.221 1.00 0.00 O ATOM 164 CB TRP A 14 5.152 -1.647 3.177 1.00 0.00 C ATOM 165 CG TRP A 14 4.764 -2.583 4.272 1.00 0.00 C ATOM 166 CD1 TRP A 14 5.520 -3.583 4.794 1.00 0.00 C ATOM 167 CD2 TRP A 14 3.536 -2.587 4.998 1.00 0.00 C ATOM 168 NE1 TRP A 14 4.832 -4.211 5.803 1.00 0.00 N ATOM 169 CE2 TRP A 14 3.613 -3.620 5.944 1.00 0.00 C ATOM 170 CE3 TRP A 14 2.380 -1.817 4.937 1.00 0.00 C ATOM 171 CZ2 TRP A 14 2.579 -3.900 6.819 1.00 0.00 C ATOM 172 CZ3 TRP A 14 1.354 -2.095 5.806 1.00 0.00 C ATOM 173 CH2 TRP A 14 1.458 -3.128 6.736 1.00 0.00 C ATOM 0 H TRP A 14 5.959 -0.432 1.264 1.00 0.00 H new ATOM 0 HA TRP A 14 5.591 -3.154 1.702 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.183 -1.333 3.336 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.532 -0.753 3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.514 -3.845 4.465 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.178 -4.994 6.358 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.291 -1.015 4.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.657 -4.700 7.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.451 -1.503 5.768 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.633 -3.321 7.405 1.00 0.00 H new ATOM 184 N CYS A 15 2.761 -1.501 1.304 1.00 0.00 N ATOM 185 CA CYS A 15 1.367 -1.659 0.946 1.00 0.00 C ATOM 186 C CYS A 15 1.205 -2.098 -0.496 1.00 0.00 C ATOM 187 O CYS A 15 0.324 -2.874 -0.808 1.00 0.00 O ATOM 188 CB CYS A 15 0.599 -0.384 1.188 1.00 0.00 C ATOM 189 SG CYS A 15 0.350 0.026 2.947 1.00 0.00 S ATOM 0 H CYS A 15 3.053 -0.534 1.449 1.00 0.00 H new ATOM 0 HA CYS A 15 0.959 -2.442 1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.126 0.440 0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.375 -0.464 0.705 1.00 0.00 H new ATOM 194 N ARG A 16 2.075 -1.622 -1.356 1.00 0.00 N ATOM 195 CA ARG A 16 2.042 -1.960 -2.776 1.00 0.00 C ATOM 196 C ARG A 16 2.241 -3.473 -2.954 1.00 0.00 C ATOM 197 O ARG A 16 1.618 -4.102 -3.801 1.00 0.00 O ATOM 198 CB ARG A 16 3.146 -1.180 -3.495 1.00 0.00 C ATOM 199 CG ARG A 16 3.093 -1.219 -5.006 1.00 0.00 C ATOM 200 CD ARG A 16 4.231 -0.405 -5.590 1.00 0.00 C ATOM 201 NE ARG A 16 4.102 -0.223 -7.036 1.00 0.00 N ATOM 202 CZ ARG A 16 4.980 0.418 -7.810 1.00 0.00 C ATOM 203 NH1 ARG A 16 6.195 0.723 -7.342 1.00 0.00 N ATOM 204 NH2 ARG A 16 4.659 0.712 -9.063 1.00 0.00 N ATOM 0 H ARG A 16 2.831 -0.987 -1.099 1.00 0.00 H new ATOM 0 HA ARG A 16 1.076 -1.690 -3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.099 -0.139 -3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.111 -1.570 -3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.158 -2.250 -5.353 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.138 -0.825 -5.354 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.262 0.571 -5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.177 -0.900 -5.372 1.00 0.00 H new ATOM 0 HE ARG A 16 3.277 -0.617 -7.488 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.454 0.466 -6.390 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.863 1.213 -7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.745 0.448 -9.431 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.326 1.202 -9.659 1.00 0.00 H new ATOM 218 N ASP A 17 3.089 -4.035 -2.120 1.00 0.00 N ATOM 219 CA ASP A 17 3.395 -5.465 -2.135 1.00 0.00 C ATOM 220 C ASP A 17 2.292 -6.278 -1.468 1.00 0.00 C ATOM 221 O ASP A 17 1.860 -7.310 -1.988 1.00 0.00 O ATOM 222 CB ASP A 17 4.699 -5.722 -1.367 1.00 0.00 C ATOM 223 CG ASP A 17 5.143 -7.172 -1.386 1.00 0.00 C ATOM 224 OD1 ASP A 17 4.607 -8.003 -0.626 1.00 0.00 O ATOM 225 OD2 ASP A 17 6.071 -7.500 -2.143 1.00 0.00 O ATOM 0 H ASP A 17 3.594 -3.515 -1.403 1.00 0.00 H new ATOM 0 HA ASP A 17 3.487 -5.769 -3.178 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.489 -5.104 -1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.569 -5.405 -0.332 1.00 0.00 H new ATOM 230 N HIS A 18 1.826 -5.799 -0.333 1.00 0.00 N ATOM 231 CA HIS A 18 0.920 -6.585 0.510 1.00 0.00 C ATOM 232 C HIS A 18 -0.550 -6.400 0.194 1.00 0.00 C ATOM 233 O HIS A 18 -1.329 -7.346 0.295 1.00 0.00 O ATOM 234 CB HIS A 18 1.162 -6.323 2.001 1.00 0.00 C ATOM 235 CG HIS A 18 2.537 -6.681 2.479 1.00 0.00 C ATOM 236 ND1 HIS A 18 3.186 -7.819 2.095 1.00 0.00 N ATOM 237 CD2 HIS A 18 3.394 -6.028 3.284 1.00 0.00 C ATOM 238 CE1 HIS A 18 4.373 -7.858 2.632 1.00 0.00 C ATOM 239 NE2 HIS A 18 4.532 -6.787 3.360 1.00 0.00 N ATOM 0 H HIS A 18 2.052 -4.875 0.034 1.00 0.00 H new ATOM 0 HA HIS A 18 1.163 -7.621 0.274 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.983 -5.267 2.205 1.00 0.00 H new ATOM 0 HB3 HIS A 18 0.431 -6.888 2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.218 -5.084 3.777 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.102 -8.644 2.497 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.367 -6.553 3.898 1.00 0.00 H new ATOM 248 N ALA A 19 -0.939 -5.225 -0.194 1.00 0.00 N ATOM 249 CA ALA A 19 -2.333 -4.946 -0.415 1.00 0.00 C ATOM 250 C ALA A 19 -2.711 -5.175 -1.862 1.00 0.00 C ATOM 251 O ALA A 19 -2.151 -4.566 -2.777 1.00 0.00 O ATOM 252 CB ALA A 19 -2.672 -3.539 0.027 1.00 0.00 C ATOM 0 H ALA A 19 -0.313 -4.439 -0.366 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.919 -5.638 0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.731 -3.348 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.455 -3.429 1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.075 -2.825 -0.541 1.00 0.00 H new ATOM 258 N ARG A 20 -3.676 -6.035 -2.068 1.00 0.00 N ATOM 259 CA ARG A 20 -4.136 -6.385 -3.404 1.00 0.00 C ATOM 260 C ARG A 20 -5.126 -5.341 -3.914 1.00 0.00 C ATOM 261 O ARG A 20 -5.586 -5.393 -5.053 1.00 0.00 O ATOM 262 CB ARG A 20 -4.739 -7.788 -3.397 1.00 0.00 C ATOM 263 CG ARG A 20 -3.760 -8.820 -2.873 1.00 0.00 C ATOM 264 CD ARG A 20 -4.354 -10.204 -2.785 1.00 0.00 C ATOM 265 NE ARG A 20 -3.428 -11.130 -2.113 1.00 0.00 N ATOM 266 CZ ARG A 20 -3.445 -12.462 -2.219 1.00 0.00 C ATOM 267 NH1 ARG A 20 -4.211 -13.062 -3.123 1.00 0.00 N ATOM 268 NH2 ARG A 20 -2.667 -13.195 -1.439 1.00 0.00 N ATOM 0 H ARG A 20 -4.171 -6.518 -1.318 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.288 -6.392 -4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.638 -7.794 -2.780 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.044 -8.057 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.886 -8.846 -3.523 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.414 -8.516 -1.885 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.297 -10.166 -2.239 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.580 -10.572 -3.786 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.711 -10.719 -1.515 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.795 -12.505 -3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.215 -14.080 -3.194 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.056 -12.743 -0.759 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.678 -14.212 -1.518 1.00 0.00 H new ATOM 282 N CYS A 21 -5.442 -4.386 -3.051 1.00 0.00 N ATOM 283 CA CYS A 21 -6.253 -3.244 -3.425 1.00 0.00 C ATOM 284 C CYS A 21 -5.373 -2.229 -4.165 1.00 0.00 C ATOM 285 O CYS A 21 -5.863 -1.247 -4.736 1.00 0.00 O ATOM 286 CB CYS A 21 -6.859 -2.591 -2.178 1.00 0.00 C ATOM 287 SG CYS A 21 -5.612 -1.981 -0.989 1.00 0.00 S ATOM 0 H CYS A 21 -5.143 -4.384 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.065 -3.574 -4.073 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.492 -1.759 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.503 -3.314 -1.677 1.00 0.00 H new ATOM 292 N CYS A 22 -4.078 -2.479 -4.147 1.00 0.00 N ATOM 293 CA CYS A 22 -3.114 -1.639 -4.796 1.00 0.00 C ATOM 294 C CYS A 22 -2.647 -2.312 -6.071 1.00 0.00 C ATOM 295 O CYS A 22 -1.706 -3.111 -6.059 1.00 0.00 O ATOM 296 CB CYS A 22 -1.929 -1.395 -3.858 1.00 0.00 C ATOM 297 SG CYS A 22 -2.401 -0.662 -2.253 1.00 0.00 S ATOM 0 H CYS A 22 -3.670 -3.284 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.566 -0.679 -5.043 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.418 -2.341 -3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.215 -0.736 -4.352 1.00 0.00 H new