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= -0.181 K(o=-0.18,f=-3.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.589 F(o=-2!,f=0.59) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.169 3.984 6.008 1.00 0.00 N ATOM 28 CA GLY A 2 1.526 4.937 4.958 1.00 0.00 C ATOM 29 C GLY A 2 1.222 4.540 3.526 1.00 0.00 C ATOM 30 O GLY A 2 2.015 4.804 2.633 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.011 5.875 5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.595 5.137 5.033 1.00 0.00 H new ATOM 34 N CYS A 3 0.095 3.986 3.295 1.00 0.00 N ATOM 35 CA CYS A 3 -0.308 3.612 1.945 1.00 0.00 C ATOM 36 C CYS A 3 -1.057 4.752 1.276 1.00 0.00 C ATOM 37 O CYS A 3 -1.729 4.586 0.253 1.00 0.00 O ATOM 38 CB CYS A 3 -1.114 2.347 1.967 1.00 0.00 C ATOM 39 SG CYS A 3 -0.187 0.954 2.672 1.00 0.00 S ATOM 0 H CYS A 3 -0.592 3.768 4.017 1.00 0.00 H new ATOM 0 HA CYS A 3 0.586 3.418 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.023 2.507 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.424 2.098 0.952 1.00 0.00 H new ATOM 44 N CYS A 4 -0.986 5.885 1.898 1.00 0.00 N ATOM 45 CA CYS A 4 -1.433 7.116 1.314 1.00 0.00 C ATOM 46 C CYS A 4 -0.197 8.010 1.224 1.00 0.00 C ATOM 47 O CYS A 4 0.021 8.722 0.237 1.00 0.00 O ATOM 48 CB CYS A 4 -2.540 7.746 2.168 1.00 0.00 C ATOM 49 SG CYS A 4 -3.859 6.550 2.663 1.00 0.00 S ATOM 0 H CYS A 4 -0.610 5.986 2.841 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.868 6.966 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.095 8.176 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.994 8.566 1.612 1.00 0.00 H new ATOM 54 N ASN A 5 0.632 7.912 2.258 1.00 0.00 N ATOM 55 CA ASN A 5 1.930 8.561 2.346 1.00 0.00 C ATOM 56 C ASN A 5 2.646 8.010 3.570 1.00 0.00 C ATOM 57 O ASN A 5 2.133 8.119 4.682 1.00 0.00 O ATOM 58 CB ASN A 5 1.779 10.083 2.486 1.00 0.00 C ATOM 59 CG ASN A 5 3.108 10.859 2.369 1.00 0.00 C ATOM 60 OD1 ASN A 5 4.190 10.359 2.699 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.030 12.090 1.930 1.00 0.00 N ATOM 0 H ASN A 5 0.408 7.359 3.085 1.00 0.00 H new ATOM 0 HA ASN A 5 2.497 8.362 1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.092 10.442 1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.324 10.305 3.451 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.873 12.659 1.854 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.126 12.480 1.664 1.00 0.00 H new ATOM 68 N GLY A 6 3.776 7.367 3.367 1.00 0.00 N ATOM 69 CA GLY A 6 4.562 6.900 4.495 1.00 0.00 C ATOM 70 C GLY A 6 5.191 5.530 4.306 1.00 0.00 C ATOM 71 O GLY A 6 6.214 5.223 4.925 1.00 0.00 O ATOM 0 H GLY A 6 4.168 7.157 2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.353 7.624 4.694 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.924 6.873 5.379 1.00 0.00 H new ATOM 75 N ARG A 7 4.583 4.687 3.506 1.00 0.00 N ATOM 76 CA ARG A 7 5.113 3.352 3.277 1.00 0.00 C ATOM 77 C ARG A 7 5.847 3.385 1.931 1.00 0.00 C ATOM 78 O ARG A 7 5.752 4.398 1.224 1.00 0.00 O ATOM 79 CB ARG A 7 3.967 2.312 3.272 1.00 0.00 C ATOM 80 CG ARG A 7 4.364 0.825 3.388 1.00 0.00 C ATOM 81 CD ARG A 7 4.895 0.443 4.775 1.00 0.00 C ATOM 82 NE ARG A 7 6.121 1.160 5.137 1.00 0.00 N ATOM 83 CZ ARG A 7 6.637 1.248 6.376 1.00 0.00 C ATOM 84 NH1 ARG A 7 6.113 0.555 7.367 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.702 2.002 6.599 1.00 0.00 N ATOM 0 H ARG A 7 3.722 4.895 3.001 1.00 0.00 H new ATOM 0 HA ARG A 7 5.800 3.059 4.071 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.294 2.547 4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.399 2.439 2.350 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.497 0.206 3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.125 0.601 2.641 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.127 0.648 5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.087 -0.630 4.802 1.00 0.00 H new ATOM 0 HE ARG A 7 6.625 1.632 4.386 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.312 -0.052 7.197 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.509 0.626 8.304 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.132 2.517 5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.092 2.068 7.539 1.00 0.00 H new ATOM 99 N GLY A 8 6.550 2.311 1.574 1.00 0.00 N ATOM 100 CA GLY A 8 7.356 2.279 0.365 1.00 0.00 C ATOM 101 C GLY A 8 6.592 2.599 -0.896 1.00 0.00 C ATOM 102 O GLY A 8 6.893 3.593 -1.578 1.00 0.00 O ATOM 0 H GLY A 8 6.574 1.446 2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.176 2.989 0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.802 1.289 0.265 1.00 0.00 H new ATOM 106 N GLY A 9 5.610 1.795 -1.210 1.00 0.00 N ATOM 107 CA GLY A 9 4.859 2.034 -2.399 1.00 0.00 C ATOM 108 C GLY A 9 3.636 1.182 -2.494 1.00 0.00 C ATOM 109 O GLY A 9 3.447 0.257 -1.699 1.00 0.00 O ATOM 0 H GLY A 9 5.320 0.983 -0.665 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.568 3.084 -2.434 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.493 1.849 -3.266 1.00 0.00 H new ATOM 113 N CYS A 10 2.836 1.462 -3.489 1.00 0.00 N ATOM 114 CA CYS A 10 1.565 0.784 -3.710 1.00 0.00 C ATOM 115 C CYS A 10 1.784 -0.596 -4.320 1.00 0.00 C ATOM 116 O CYS A 10 0.956 -1.502 -4.175 1.00 0.00 O ATOM 117 CB CYS A 10 0.714 1.624 -4.649 1.00 0.00 C ATOM 118 SG CYS A 10 0.689 3.398 -4.227 1.00 0.00 S ATOM 0 H CYS A 10 3.044 2.178 -4.186 1.00 0.00 H new ATOM 0 HA CYS A 10 1.060 0.659 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.088 1.507 -5.666 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.307 1.243 -4.639 1.00 0.00 H new ATOM 123 N SER A 11 2.899 -0.748 -4.997 1.00 0.00 N ATOM 124 CA SER A 11 3.238 -1.995 -5.641 1.00 0.00 C ATOM 125 C SER A 11 3.673 -3.023 -4.592 1.00 0.00 C ATOM 126 O SER A 11 3.525 -4.241 -4.799 1.00 0.00 O ATOM 127 CB SER A 11 4.341 -1.772 -6.691 1.00 0.00 C ATOM 128 OG SER A 11 4.588 -2.947 -7.457 1.00 0.00 O ATOM 0 H SER A 11 3.595 -0.012 -5.116 1.00 0.00 H new ATOM 0 HA SER A 11 2.359 -2.382 -6.156 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.050 -0.959 -7.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.260 -1.463 -6.193 1.00 0.00 H new ATOM 0 HG SER A 11 5.293 -2.767 -8.114 1.00 0.00 H new ATOM 134 N SER A 12 4.174 -2.529 -3.462 1.00 0.00 N ATOM 135 CA SER A 12 4.608 -3.371 -2.375 1.00 0.00 C ATOM 136 C SER A 12 3.416 -4.146 -1.843 1.00 0.00 C ATOM 137 O SER A 12 2.282 -3.680 -1.911 1.00 0.00 O ATOM 138 CB SER A 12 5.225 -2.526 -1.268 1.00 0.00 C ATOM 139 OG SER A 12 5.754 -3.320 -0.223 1.00 0.00 O ATOM 0 H SER A 12 4.286 -1.531 -3.284 1.00 0.00 H new ATOM 0 HA SER A 12 5.365 -4.069 -2.734 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.016 -1.904 -1.686 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.470 -1.852 -0.864 1.00 0.00 H new ATOM 0 HG SER A 12 6.141 -2.739 0.465 1.00 0.00 H new ATOM 145 N ARG A 13 3.686 -5.276 -1.263 1.00 0.00 N ATOM 146 CA ARG A 13 2.639 -6.209 -0.845 1.00 0.00 C ATOM 147 C ARG A 13 1.843 -5.676 0.322 1.00 0.00 C ATOM 148 O ARG A 13 0.692 -6.066 0.526 1.00 0.00 O ATOM 149 CB ARG A 13 3.230 -7.580 -0.524 1.00 0.00 C ATOM 150 CG ARG A 13 3.954 -8.211 -1.698 1.00 0.00 C ATOM 151 CD ARG A 13 3.012 -8.519 -2.845 1.00 0.00 C ATOM 152 NE ARG A 13 3.740 -8.979 -4.021 1.00 0.00 N ATOM 153 CZ ARG A 13 3.285 -9.843 -4.930 1.00 0.00 C ATOM 154 NH1 ARG A 13 2.091 -10.402 -4.800 1.00 0.00 N ATOM 155 NH2 ARG A 13 4.028 -10.130 -5.973 1.00 0.00 N ATOM 0 H ARG A 13 4.633 -5.594 -1.058 1.00 0.00 H new ATOM 0 HA ARG A 13 1.949 -6.320 -1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.923 -7.483 0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.430 -8.246 -0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.739 -7.539 -2.044 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.442 -9.130 -1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.297 -9.282 -2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.438 -7.627 -3.096 1.00 0.00 H new ATOM 0 HE ARG A 13 4.680 -8.608 -4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.506 -10.174 -3.996 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.757 -11.061 -5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.944 -9.694 -6.083 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.690 -10.789 -6.674 1.00 0.00 H new ATOM 169 N TRP A 14 2.434 -4.771 1.064 1.00 0.00 N ATOM 170 CA TRP A 14 1.775 -4.180 2.201 1.00 0.00 C ATOM 171 C TRP A 14 0.631 -3.316 1.716 1.00 0.00 C ATOM 172 O TRP A 14 -0.510 -3.606 1.976 1.00 0.00 O ATOM 173 CB TRP A 14 2.770 -3.366 3.050 1.00 0.00 C ATOM 174 CG TRP A 14 2.408 -3.343 4.498 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.946 -4.123 5.470 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.415 -2.540 5.138 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.346 -3.861 6.674 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.403 -2.899 6.497 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.536 -1.562 4.698 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.547 -2.317 7.407 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.315 -0.985 5.604 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.303 -1.369 6.944 1.00 0.00 C ATOM 0 H TRP A 14 3.379 -4.426 0.898 1.00 0.00 H new ATOM 0 HA TRP A 14 1.378 -4.969 2.840 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.769 -3.788 2.936 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.811 -2.344 2.674 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.734 -4.846 5.317 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.571 -4.315 7.559 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.522 -1.261 3.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.554 -2.605 8.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.005 -0.222 5.275 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.990 -0.898 7.632 1.00 0.00 H new ATOM 193 N CYS A 15 0.942 -2.328 0.949 1.00 0.00 N ATOM 194 CA CYS A 15 -0.036 -1.417 0.436 1.00 0.00 C ATOM 195 C CYS A 15 -0.842 -2.003 -0.700 1.00 0.00 C ATOM 196 O CYS A 15 -1.821 -1.429 -1.129 1.00 0.00 O ATOM 197 CB CYS A 15 0.641 -0.180 0.009 1.00 0.00 C ATOM 198 SG CYS A 15 1.383 0.725 1.396 1.00 0.00 S ATOM 0 H CYS A 15 1.896 -2.123 0.653 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.747 -1.202 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.417 -0.427 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.076 0.465 -0.499 1.00 0.00 H new ATOM 203 N ARG A 16 -0.402 -3.107 -1.220 1.00 0.00 N ATOM 204 CA ARG A 16 -1.194 -3.827 -2.199 1.00 0.00 C ATOM 205 C ARG A 16 -2.370 -4.506 -1.488 1.00 0.00 C ATOM 206 O ARG A 16 -3.451 -4.661 -2.055 1.00 0.00 O ATOM 207 CB ARG A 16 -0.350 -4.887 -2.919 1.00 0.00 C ATOM 208 CG ARG A 16 -1.072 -5.595 -4.056 1.00 0.00 C ATOM 209 CD ARG A 16 -0.228 -6.711 -4.655 1.00 0.00 C ATOM 210 NE ARG A 16 1.068 -6.236 -5.165 1.00 0.00 N ATOM 211 CZ ARG A 16 1.745 -6.797 -6.178 1.00 0.00 C ATOM 212 NH1 ARG A 16 1.230 -7.825 -6.851 1.00 0.00 N ATOM 213 NH2 ARG A 16 2.925 -6.317 -6.517 1.00 0.00 N ATOM 0 H ARG A 16 0.495 -3.536 -0.992 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.559 -3.119 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.548 -4.413 -3.314 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.024 -5.631 -2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.012 -6.007 -3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.323 -4.873 -4.833 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.057 -7.477 -3.898 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.782 -7.183 -5.467 1.00 0.00 H new ATOM 0 HE ARG A 16 1.482 -5.420 -4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.313 -8.192 -6.598 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.753 -8.245 -7.620 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.318 -5.524 -6.010 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.445 -6.739 -7.286 1.00 0.00 H new ATOM 227 N ASP A 17 -2.159 -4.879 -0.238 1.00 0.00 N ATOM 228 CA ASP A 17 -3.167 -5.617 0.523 1.00 0.00 C ATOM 229 C ASP A 17 -3.893 -4.717 1.521 1.00 0.00 C ATOM 230 O ASP A 17 -5.119 -4.663 1.554 1.00 0.00 O ATOM 231 CB ASP A 17 -2.504 -6.756 1.307 1.00 0.00 C ATOM 232 CG ASP A 17 -3.502 -7.775 1.843 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.228 -7.494 2.829 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.565 -8.890 1.284 1.00 0.00 O ATOM 0 H ASP A 17 -1.300 -4.686 0.277 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.887 -6.008 -0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.787 -7.264 0.662 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.941 -6.335 2.140 1.00 0.00 H new ATOM 239 N HIS A 18 -3.128 -3.984 2.295 1.00 0.00 N ATOM 240 CA HIS A 18 -3.633 -3.208 3.437 1.00 0.00 C ATOM 241 C HIS A 18 -3.789 -1.735 3.040 1.00 0.00 C ATOM 242 O HIS A 18 -3.652 -0.821 3.865 1.00 0.00 O ATOM 243 CB HIS A 18 -2.633 -3.313 4.616 1.00 0.00 C ATOM 244 CG HIS A 18 -2.041 -4.691 4.870 1.00 0.00 C ATOM 245 ND1 HIS A 18 -0.749 -5.074 4.941 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -2.767 -5.836 5.045 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -0.676 -6.442 5.161 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -1.923 -6.854 5.217 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.121 -3.899 2.159 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.602 -3.607 3.737 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.815 -2.616 4.435 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.137 -2.983 5.524 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.053 -4.451 4.847 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.845 -5.905 5.044 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.216 -7.041 5.264 1.00 0.00 H new ATOM 256 N ALA A 19 -4.110 -1.527 1.790 1.00 0.00 N ATOM 257 CA ALA A 19 -4.257 -0.201 1.213 1.00 0.00 C ATOM 258 C ALA A 19 -5.450 0.558 1.775 1.00 0.00 C ATOM 259 O ALA A 19 -6.585 0.074 1.711 1.00 0.00 O ATOM 260 CB ALA A 19 -4.457 -0.319 -0.281 1.00 0.00 C ATOM 0 H ALA A 19 -4.281 -2.282 1.126 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.348 0.347 1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.567 0.676 -0.713 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.594 -0.814 -0.726 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.354 -0.904 -0.483 1.00 0.00 H new ATOM 266 N ARG A 20 -5.198 1.724 2.355 1.00 0.00 N ATOM 267 CA ARG A 20 -6.287 2.626 2.695 1.00 0.00 C ATOM 268 C ARG A 20 -6.573 3.479 1.475 1.00 0.00 C ATOM 269 O ARG A 20 -7.723 3.768 1.147 1.00 0.00 O ATOM 270 CB ARG A 20 -5.940 3.533 3.877 1.00 0.00 C ATOM 271 CG ARG A 20 -7.137 4.329 4.390 1.00 0.00 C ATOM 272 CD ARG A 20 -6.763 5.293 5.500 1.00 0.00 C ATOM 273 NE ARG A 20 -5.929 6.402 5.021 1.00 0.00 N ATOM 274 CZ ARG A 20 -5.544 7.459 5.781 1.00 0.00 C ATOM 275 NH1 ARG A 20 -5.821 7.480 7.083 1.00 0.00 N ATOM 276 NH2 ARG A 20 -4.886 8.482 5.231 1.00 0.00 N ATOM 0 H ARG A 20 -4.266 2.062 2.596 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.155 2.035 2.988 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.540 2.925 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.152 4.224 3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.580 4.886 3.564 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.899 3.639 4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.671 5.693 5.951 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.230 4.753 6.282 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.617 6.377 4.050 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.323 6.702 7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.531 8.275 7.653 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.670 8.472 4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.600 9.273 5.808 1.00 0.00 H new ATOM 290 N CYS A 21 -5.508 3.845 0.784 1.00 0.00 N ATOM 291 CA CYS A 21 -5.612 4.678 -0.391 1.00 0.00 C ATOM 292 C CYS A 21 -4.984 3.971 -1.599 1.00 0.00 C ATOM 293 O CYS A 21 -5.686 3.415 -2.442 1.00 0.00 O ATOM 294 CB CYS A 21 -4.917 6.030 -0.149 1.00 0.00 C ATOM 295 SG CYS A 21 -5.415 6.873 1.393 1.00 0.00 S ATOM 0 H CYS A 21 -4.554 3.573 1.023 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.667 4.858 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.839 5.871 -0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.127 6.688 -0.992 1.00 0.00 H new ATOM 300 N CYS A 22 -3.671 3.920 -1.628 1.00 0.00 N ATOM 301 CA CYS A 22 -2.954 3.378 -2.750 1.00 0.00 C ATOM 302 C CYS A 22 -2.210 2.115 -2.330 1.00 0.00 C ATOM 303 O CYS A 22 -1.260 2.168 -1.548 1.00 0.00 O ATOM 304 CB CYS A 22 -1.986 4.436 -3.290 1.00 0.00 C ATOM 305 SG CYS A 22 -1.140 3.994 -4.835 1.00 0.00 S ATOM 0 H CYS A 22 -3.074 4.254 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.653 3.109 -3.542 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.538 5.363 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.234 4.640 -2.528 1.00 0.00 H new