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 K(o=0,f=-0.64) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -120:sc= -0.17 USER MOD Single : A 18 HIS : no HE2:sc= -0.431 X(o=-0.43,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.753 3.629 5.400 1.00 0.00 N ATOM 28 CA GLY A 2 2.096 4.370 4.198 1.00 0.00 C ATOM 29 C GLY A 2 1.348 3.940 2.952 1.00 0.00 C ATOM 30 O GLY A 2 1.872 3.997 1.861 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.904 5.429 4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.166 4.266 4.017 1.00 0.00 H new ATOM 34 N CYS A 3 0.116 3.576 3.116 1.00 0.00 N ATOM 35 CA CYS A 3 -0.717 3.134 2.008 1.00 0.00 C ATOM 36 C CYS A 3 -1.525 4.313 1.511 1.00 0.00 C ATOM 37 O CYS A 3 -2.498 4.180 0.751 1.00 0.00 O ATOM 38 CB CYS A 3 -1.624 2.024 2.479 1.00 0.00 C ATOM 39 SG CYS A 3 -0.746 0.752 3.438 1.00 0.00 S ATOM 0 H CYS A 3 -0.356 3.572 4.020 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.101 2.754 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.421 2.447 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.098 1.558 1.615 1.00 0.00 H new ATOM 44 N CYS A 4 -1.127 5.452 1.999 1.00 0.00 N ATOM 45 CA CYS A 4 -1.660 6.728 1.617 1.00 0.00 C ATOM 46 C CYS A 4 -0.481 7.576 1.189 1.00 0.00 C ATOM 47 O CYS A 4 -0.494 8.233 0.154 1.00 0.00 O ATOM 48 CB CYS A 4 -2.383 7.369 2.807 1.00 0.00 C ATOM 49 SG CYS A 4 -3.513 6.226 3.693 1.00 0.00 S ATOM 0 H CYS A 4 -0.392 5.520 2.703 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.383 6.633 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.641 7.748 3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.954 8.227 2.453 1.00 0.00 H new ATOM 54 N ASN A 5 0.550 7.506 1.999 1.00 0.00 N ATOM 55 CA ASN A 5 1.807 8.162 1.775 1.00 0.00 C ATOM 56 C ASN A 5 2.818 7.532 2.705 1.00 0.00 C ATOM 57 O ASN A 5 2.629 7.539 3.917 1.00 0.00 O ATOM 58 CB ASN A 5 1.695 9.655 2.075 1.00 0.00 C ATOM 59 CG ASN A 5 2.980 10.414 1.780 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.750 10.051 0.883 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.224 11.461 2.519 1.00 0.00 N ATOM 0 H ASN A 5 0.530 6.968 2.865 1.00 0.00 H new ATOM 0 HA ASN A 5 2.108 8.050 0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.884 10.080 1.484 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.431 9.791 3.124 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.071 12.008 2.365 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.567 11.733 3.251 1.00 0.00 H new ATOM 68 N GLY A 6 3.812 6.916 2.155 1.00 0.00 N ATOM 69 CA GLY A 6 4.837 6.297 2.956 1.00 0.00 C ATOM 70 C GLY A 6 5.141 4.925 2.449 1.00 0.00 C ATOM 71 O GLY A 6 4.965 4.671 1.244 1.00 0.00 O ATOM 0 H GLY A 6 3.944 6.823 1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.740 6.907 2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.512 6.243 3.995 1.00 0.00 H new ATOM 75 N ARG A 7 5.589 4.031 3.357 1.00 0.00 N ATOM 76 CA ARG A 7 5.914 2.639 3.027 1.00 0.00 C ATOM 77 C ARG A 7 6.939 2.669 1.861 1.00 0.00 C ATOM 78 O ARG A 7 7.721 3.624 1.750 1.00 0.00 O ATOM 79 CB ARG A 7 4.570 1.943 2.649 1.00 0.00 C ATOM 80 CG ARG A 7 4.506 0.408 2.566 1.00 0.00 C ATOM 81 CD ARG A 7 4.817 -0.288 3.883 1.00 0.00 C ATOM 82 NE ARG A 7 6.242 -0.263 4.200 1.00 0.00 N ATOM 83 CZ ARG A 7 6.820 -1.030 5.136 1.00 0.00 C ATOM 84 NH1 ARG A 7 6.069 -1.779 5.948 1.00 0.00 N ATOM 85 NH2 ARG A 7 8.136 -1.022 5.279 1.00 0.00 N ATOM 0 H ARG A 7 5.734 4.262 4.340 1.00 0.00 H new ATOM 0 HA ARG A 7 6.366 2.081 3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.822 2.262 3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.261 2.335 1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.511 0.112 2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.210 0.064 1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.260 0.194 4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.476 -1.322 3.834 1.00 0.00 H new ATOM 0 HE ARG A 7 6.836 0.379 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.053 -1.769 5.857 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.511 -2.361 6.659 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.711 -0.432 4.677 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.575 -1.606 5.991 1.00 0.00 H new ATOM 99 N GLY A 8 6.971 1.667 1.044 1.00 0.00 N ATOM 100 CA GLY A 8 7.787 1.712 -0.134 1.00 0.00 C ATOM 101 C GLY A 8 6.888 1.959 -1.311 1.00 0.00 C ATOM 102 O GLY A 8 7.069 1.382 -2.394 1.00 0.00 O ATOM 0 H GLY A 8 6.442 0.804 1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.533 2.503 -0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.329 0.775 -0.258 1.00 0.00 H new ATOM 106 N GLY A 9 5.880 2.783 -1.071 1.00 0.00 N ATOM 107 CA GLY A 9 4.898 3.082 -2.054 1.00 0.00 C ATOM 108 C GLY A 9 3.767 2.089 -1.991 1.00 0.00 C ATOM 109 O GLY A 9 3.675 1.292 -1.043 1.00 0.00 O ATOM 0 H GLY A 9 5.736 3.256 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.514 4.090 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.350 3.064 -3.045 1.00 0.00 H new ATOM 113 N CYS A 10 2.930 2.100 -2.989 1.00 0.00 N ATOM 114 CA CYS A 10 1.816 1.175 -3.064 1.00 0.00 C ATOM 115 C CYS A 10 2.287 -0.188 -3.583 1.00 0.00 C ATOM 116 O CYS A 10 1.528 -1.161 -3.591 1.00 0.00 O ATOM 117 CB CYS A 10 0.717 1.736 -3.970 1.00 0.00 C ATOM 118 SG CYS A 10 0.048 3.350 -3.435 1.00 0.00 S ATOM 0 H CYS A 10 2.993 2.746 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 10 1.408 1.044 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.113 1.837 -4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.100 1.016 -4.018 1.00 0.00 H new ATOM 123 N SER A 11 3.544 -0.247 -4.021 1.00 0.00 N ATOM 124 CA SER A 11 4.138 -1.467 -4.534 1.00 0.00 C ATOM 125 C SER A 11 4.320 -2.501 -3.413 1.00 0.00 C ATOM 126 O SER A 11 4.142 -3.700 -3.644 1.00 0.00 O ATOM 127 CB SER A 11 5.483 -1.162 -5.228 1.00 0.00 C ATOM 128 OG SER A 11 6.057 -2.321 -5.831 1.00 0.00 O ATOM 0 H SER A 11 4.175 0.555 -4.027 1.00 0.00 H new ATOM 0 HA SER A 11 3.461 -1.893 -5.274 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.331 -0.397 -5.989 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.181 -0.752 -4.498 1.00 0.00 H new ATOM 0 HG SER A 11 6.905 -2.081 -6.259 1.00 0.00 H new ATOM 134 N SER A 12 4.636 -2.026 -2.203 1.00 0.00 N ATOM 135 CA SER A 12 4.854 -2.863 -1.054 1.00 0.00 C ATOM 136 C SER A 12 3.633 -3.751 -0.790 1.00 0.00 C ATOM 137 O SER A 12 2.515 -3.251 -0.749 1.00 0.00 O ATOM 138 CB SER A 12 5.076 -1.950 0.120 1.00 0.00 C ATOM 139 OG SER A 12 6.066 -0.982 -0.177 1.00 0.00 O ATOM 0 H SER A 12 4.745 -1.031 -2.008 1.00 0.00 H new ATOM 0 HA SER A 12 5.711 -3.516 -1.219 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.142 -1.453 0.382 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.381 -2.534 0.988 1.00 0.00 H new ATOM 0 HG SER A 12 6.810 -1.071 0.455 1.00 0.00 H new ATOM 145 N ARG A 13 3.872 -5.049 -0.596 1.00 0.00 N ATOM 146 CA ARG A 13 2.821 -6.069 -0.389 1.00 0.00 C ATOM 147 C ARG A 13 1.798 -5.672 0.695 1.00 0.00 C ATOM 148 O ARG A 13 0.627 -6.049 0.616 1.00 0.00 O ATOM 149 CB ARG A 13 3.458 -7.432 -0.056 1.00 0.00 C ATOM 150 CG ARG A 13 4.255 -7.450 1.242 1.00 0.00 C ATOM 151 CD ARG A 13 4.969 -8.767 1.459 1.00 0.00 C ATOM 152 NE ARG A 13 5.972 -9.023 0.416 1.00 0.00 N ATOM 153 CZ ARG A 13 7.306 -9.037 0.600 1.00 0.00 C ATOM 154 NH1 ARG A 13 7.838 -8.821 1.810 1.00 0.00 N ATOM 155 NH2 ARG A 13 8.104 -9.267 -0.430 1.00 0.00 N ATOM 0 H ARG A 13 4.815 -5.436 -0.577 1.00 0.00 H new ATOM 0 HA ARG A 13 2.267 -6.144 -1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.670 -8.183 0.004 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.114 -7.723 -0.876 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.985 -6.641 1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.585 -7.260 2.080 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.453 -8.761 2.435 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.241 -9.578 1.470 1.00 0.00 H new ATOM 0 HE ARG A 13 5.629 -9.206 -0.527 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.231 -8.642 2.610 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.851 -8.835 1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.708 -9.432 -1.355 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.115 -9.279 -0.299 1.00 0.00 H new ATOM 169 N TRP A 14 2.245 -4.911 1.689 1.00 0.00 N ATOM 170 CA TRP A 14 1.383 -4.444 2.768 1.00 0.00 C ATOM 171 C TRP A 14 0.303 -3.560 2.182 1.00 0.00 C ATOM 172 O TRP A 14 -0.868 -3.900 2.188 1.00 0.00 O ATOM 173 CB TRP A 14 2.212 -3.647 3.796 1.00 0.00 C ATOM 174 CG TRP A 14 1.641 -3.604 5.184 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.135 -4.262 6.258 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.493 -2.880 5.659 1.00 0.00 C ATOM 177 NE1 TRP A 14 1.374 -4.007 7.367 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.359 -3.171 7.028 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.429 -2.030 5.072 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -0.660 -2.643 7.804 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.440 -1.502 5.848 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.547 -1.812 7.195 1.00 0.00 C ATOM 0 H TRP A 14 3.214 -4.601 1.769 1.00 0.00 H new ATOM 0 HA TRP A 14 0.929 -5.297 3.272 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.212 -4.078 3.845 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.323 -2.625 3.435 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.007 -4.899 6.243 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.543 -4.385 8.299 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.358 -1.784 4.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.746 -2.883 8.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.161 -0.835 5.398 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.353 -1.384 7.773 1.00 0.00 H new ATOM 193 N CYS A 15 0.721 -2.477 1.615 1.00 0.00 N ATOM 194 CA CYS A 15 -0.155 -1.504 1.053 1.00 0.00 C ATOM 195 C CYS A 15 -0.745 -1.942 -0.262 1.00 0.00 C ATOM 196 O CYS A 15 -1.715 -1.388 -0.711 1.00 0.00 O ATOM 197 CB CYS A 15 0.588 -0.226 0.903 1.00 0.00 C ATOM 198 SG CYS A 15 1.045 0.511 2.497 1.00 0.00 S ATOM 0 H CYS A 15 1.709 -2.238 1.528 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.999 -1.371 1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.490 -0.402 0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.023 0.481 0.343 1.00 0.00 H new ATOM 203 N ARG A 16 -0.132 -2.906 -0.893 1.00 0.00 N ATOM 204 CA ARG A 16 -0.691 -3.482 -2.098 1.00 0.00 C ATOM 205 C ARG A 16 -1.984 -4.217 -1.739 1.00 0.00 C ATOM 206 O ARG A 16 -2.958 -4.203 -2.493 1.00 0.00 O ATOM 207 CB ARG A 16 0.298 -4.460 -2.747 1.00 0.00 C ATOM 208 CG ARG A 16 -0.165 -5.017 -4.087 1.00 0.00 C ATOM 209 CD ARG A 16 0.787 -6.073 -4.627 1.00 0.00 C ATOM 210 NE ARG A 16 2.160 -5.574 -4.807 1.00 0.00 N ATOM 211 CZ ARG A 16 3.116 -6.198 -5.510 1.00 0.00 C ATOM 212 NH1 ARG A 16 2.852 -7.320 -6.166 1.00 0.00 N ATOM 213 NH2 ARG A 16 4.324 -5.685 -5.558 1.00 0.00 N ATOM 0 H ARG A 16 0.755 -3.313 -0.597 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.896 -2.684 -2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.253 -3.954 -2.887 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.474 -5.290 -2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.159 -5.449 -3.975 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.250 -4.203 -4.807 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.802 -6.923 -3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.411 -6.438 -5.583 1.00 0.00 H new ATOM 0 HE ARG A 16 2.402 -4.688 -4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.913 -7.718 -6.139 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.588 -7.785 -6.697 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.530 -4.818 -5.062 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.056 -6.154 -6.091 1.00 0.00 H new ATOM 227 N ASP A 17 -1.993 -4.829 -0.577 1.00 0.00 N ATOM 228 CA ASP A 17 -3.140 -5.596 -0.134 1.00 0.00 C ATOM 229 C ASP A 17 -4.092 -4.701 0.657 1.00 0.00 C ATOM 230 O ASP A 17 -5.255 -4.511 0.293 1.00 0.00 O ATOM 231 CB ASP A 17 -2.662 -6.726 0.790 1.00 0.00 C ATOM 232 CG ASP A 17 -3.725 -7.773 1.071 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.763 -7.458 1.683 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.516 -8.955 0.700 1.00 0.00 O ATOM 0 H ASP A 17 -1.216 -4.812 0.083 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.653 -6.002 -1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.797 -7.211 0.339 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.330 -6.295 1.735 1.00 0.00 H new ATOM 239 N HIS A 18 -3.539 -4.052 1.656 1.00 0.00 N ATOM 240 CA HIS A 18 -4.287 -3.302 2.658 1.00 0.00 C ATOM 241 C HIS A 18 -4.369 -1.830 2.261 1.00 0.00 C ATOM 242 O HIS A 18 -4.363 -0.941 3.114 1.00 0.00 O ATOM 243 CB HIS A 18 -3.571 -3.410 4.024 1.00 0.00 C ATOM 244 CG HIS A 18 -3.196 -4.804 4.493 1.00 0.00 C ATOM 245 ND1 HIS A 18 -3.849 -5.968 4.137 1.00 0.00 N ATOM 246 CD2 HIS A 18 -2.197 -5.190 5.324 1.00 0.00 C ATOM 247 CE1 HIS A 18 -3.253 -6.990 4.753 1.00 0.00 C ATOM 248 NE2 HIS A 18 -2.238 -6.571 5.491 1.00 0.00 N ATOM 0 H HIS A 18 -2.530 -4.026 1.804 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.293 -3.716 2.727 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.662 -2.811 3.979 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.213 -2.959 4.780 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.651 -6.035 3.510 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.480 -4.528 5.786 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.558 -8.022 4.662 1.00 0.00 H new ATOM 256 N ALA A 19 -4.438 -1.587 0.972 1.00 0.00 N ATOM 257 CA ALA A 19 -4.538 -0.237 0.418 1.00 0.00 C ATOM 258 C ALA A 19 -5.816 0.477 0.854 1.00 0.00 C ATOM 259 O ALA A 19 -6.870 0.332 0.234 1.00 0.00 O ATOM 260 CB ALA A 19 -4.461 -0.268 -1.090 1.00 0.00 C ATOM 0 H ALA A 19 -4.427 -2.321 0.264 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.691 0.325 0.813 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.538 0.747 -1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.510 -0.703 -1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.280 -0.870 -1.484 1.00 0.00 H new ATOM 266 N ARG A 20 -5.721 1.192 1.948 1.00 0.00 N ATOM 267 CA ARG A 20 -6.833 1.951 2.484 1.00 0.00 C ATOM 268 C ARG A 20 -7.059 3.244 1.710 1.00 0.00 C ATOM 269 O ARG A 20 -8.195 3.614 1.429 1.00 0.00 O ATOM 270 CB ARG A 20 -6.618 2.230 3.970 1.00 0.00 C ATOM 271 CG ARG A 20 -6.600 0.971 4.827 1.00 0.00 C ATOM 272 CD ARG A 20 -6.319 1.280 6.286 1.00 0.00 C ATOM 273 NE ARG A 20 -7.304 2.201 6.867 1.00 0.00 N ATOM 274 CZ ARG A 20 -7.254 2.693 8.112 1.00 0.00 C ATOM 275 NH1 ARG A 20 -6.333 2.256 8.976 1.00 0.00 N ATOM 276 NH2 ARG A 20 -8.149 3.589 8.501 1.00 0.00 N ATOM 0 H ARG A 20 -4.865 1.267 2.498 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.735 1.349 2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.675 2.762 4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.408 2.891 4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.560 0.461 4.743 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.841 0.286 4.449 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.315 0.351 6.856 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.323 1.714 6.377 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.086 2.488 6.278 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.662 1.543 8.689 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.301 2.635 9.922 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.872 3.902 7.853 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.115 3.966 9.448 1.00 0.00 H new ATOM 290 N CYS A 21 -5.992 3.927 1.358 1.00 0.00 N ATOM 291 CA CYS A 21 -6.122 5.171 0.608 1.00 0.00 C ATOM 292 C CYS A 21 -5.837 4.942 -0.869 1.00 0.00 C ATOM 293 O CYS A 21 -6.653 5.284 -1.722 1.00 0.00 O ATOM 294 CB CYS A 21 -5.174 6.236 1.152 1.00 0.00 C ATOM 295 SG CYS A 21 -5.357 6.598 2.930 1.00 0.00 S ATOM 0 H CYS A 21 -5.033 3.652 1.572 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.148 5.520 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.149 5.917 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.328 7.158 0.591 1.00 0.00 H new ATOM 300 N CYS A 22 -4.677 4.353 -1.145 1.00 0.00 N ATOM 301 CA CYS A 22 -4.188 4.083 -2.498 1.00 0.00 C ATOM 302 C CYS A 22 -5.150 3.186 -3.286 1.00 0.00 C ATOM 303 O CYS A 22 -5.125 1.971 -3.154 1.00 0.00 O ATOM 304 CB CYS A 22 -2.802 3.427 -2.403 1.00 0.00 C ATOM 305 SG CYS A 22 -1.906 3.255 -3.977 1.00 0.00 S ATOM 0 H CYS A 22 -4.033 4.042 -0.418 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.120 5.028 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.189 4.012 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.917 2.437 -1.961 1.00 0.00 H new