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=-0.012) USER MOD Single : A 11 SER OG : rot -47:sc= 1.05 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.641 F(o=-2.1!,f=0.64) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.435 3.190 5.376 1.00 0.00 N ATOM 28 CA GLY A 2 1.690 4.193 4.401 1.00 0.00 C ATOM 29 C GLY A 2 1.077 3.872 3.091 1.00 0.00 C ATOM 30 O GLY A 2 1.733 3.901 2.065 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.304 5.148 4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.766 4.311 4.277 1.00 0.00 H new ATOM 34 N CYS A 3 -0.168 3.577 3.127 1.00 0.00 N ATOM 35 CA CYS A 3 -0.907 3.204 1.936 1.00 0.00 C ATOM 36 C CYS A 3 -1.655 4.380 1.377 1.00 0.00 C ATOM 37 O CYS A 3 -2.600 4.243 0.598 1.00 0.00 O ATOM 38 CB CYS A 3 -1.814 2.050 2.243 1.00 0.00 C ATOM 39 SG CYS A 3 -0.897 0.644 2.919 1.00 0.00 S ATOM 0 H CYS A 3 -0.726 3.581 3.981 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.206 2.884 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.576 2.365 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.334 1.744 1.335 1.00 0.00 H new ATOM 44 N CYS A 4 -1.299 5.519 1.860 1.00 0.00 N ATOM 45 CA CYS A 4 -1.677 6.770 1.264 1.00 0.00 C ATOM 46 C CYS A 4 -0.401 7.553 1.050 1.00 0.00 C ATOM 47 O CYS A 4 -0.178 8.163 -0.005 1.00 0.00 O ATOM 48 CB CYS A 4 -2.685 7.534 2.123 1.00 0.00 C ATOM 49 SG CYS A 4 -4.198 6.573 2.525 1.00 0.00 S ATOM 0 H CYS A 4 -0.725 5.618 2.697 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.186 6.603 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.201 7.837 3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.974 8.447 1.602 1.00 0.00 H new ATOM 54 N ASN A 5 0.451 7.486 2.060 1.00 0.00 N ATOM 55 CA ASN A 5 1.764 8.080 2.049 1.00 0.00 C ATOM 56 C ASN A 5 2.532 7.557 3.254 1.00 0.00 C ATOM 57 O ASN A 5 2.149 7.833 4.396 1.00 0.00 O ATOM 58 CB ASN A 5 1.653 9.601 2.148 1.00 0.00 C ATOM 59 CG ASN A 5 2.993 10.305 2.007 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.710 10.514 2.986 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.328 10.699 0.809 1.00 0.00 N ATOM 0 H ASN A 5 0.235 7.002 2.931 1.00 0.00 H new ATOM 0 HA ASN A 5 2.277 7.823 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.976 9.962 1.373 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.209 9.866 3.108 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.207 11.196 0.663 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.711 10.510 0.019 1.00 0.00 H new ATOM 68 N GLY A 6 3.570 6.780 3.035 1.00 0.00 N ATOM 69 CA GLY A 6 4.331 6.301 4.174 1.00 0.00 C ATOM 70 C GLY A 6 4.998 4.952 3.985 1.00 0.00 C ATOM 71 O GLY A 6 5.699 4.486 4.875 1.00 0.00 O ATOM 0 H GLY A 6 3.899 6.474 2.119 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.098 7.037 4.413 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.666 6.242 5.036 1.00 0.00 H new ATOM 75 N ARG A 7 4.740 4.292 2.891 1.00 0.00 N ATOM 76 CA ARG A 7 5.422 3.059 2.579 1.00 0.00 C ATOM 77 C ARG A 7 6.333 3.269 1.404 1.00 0.00 C ATOM 78 O ARG A 7 6.177 4.249 0.681 1.00 0.00 O ATOM 79 CB ARG A 7 4.457 1.907 2.288 1.00 0.00 C ATOM 80 CG ARG A 7 3.821 1.215 3.506 1.00 0.00 C ATOM 81 CD ARG A 7 4.866 0.632 4.467 1.00 0.00 C ATOM 82 NE ARG A 7 5.565 1.697 5.198 1.00 0.00 N ATOM 83 CZ ARG A 7 6.580 1.546 6.051 1.00 0.00 C ATOM 84 NH1 ARG A 7 7.070 0.351 6.319 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.107 2.619 6.616 1.00 0.00 N ATOM 0 H ARG A 7 4.057 4.587 2.193 1.00 0.00 H new ATOM 0 HA ARG A 7 6.000 2.778 3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.655 2.286 1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.991 1.154 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.199 1.932 4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.163 0.417 3.163 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.379 -0.040 5.174 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.588 0.037 3.907 1.00 0.00 H new ATOM 0 HE ARG A 7 5.241 2.651 5.037 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.673 -0.475 5.872 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.846 0.253 6.974 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.737 3.544 6.398 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.883 2.522 7.270 1.00 0.00 H new ATOM 99 N GLY A 8 7.276 2.375 1.201 1.00 0.00 N ATOM 100 CA GLY A 8 8.179 2.479 0.069 1.00 0.00 C ATOM 101 C GLY A 8 7.503 2.058 -1.224 1.00 0.00 C ATOM 102 O GLY A 8 7.930 1.109 -1.893 1.00 0.00 O ATOM 0 H GLY A 8 7.440 1.568 1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.533 3.506 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.055 1.854 0.243 1.00 0.00 H new ATOM 106 N GLY A 9 6.462 2.756 -1.565 1.00 0.00 N ATOM 107 CA GLY A 9 5.695 2.457 -2.719 1.00 0.00 C ATOM 108 C GLY A 9 4.352 1.907 -2.335 1.00 0.00 C ATOM 109 O GLY A 9 4.245 1.060 -1.434 1.00 0.00 O ATOM 0 H GLY A 9 6.123 3.560 -1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.567 3.357 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.226 1.734 -3.338 1.00 0.00 H new ATOM 113 N CYS A 10 3.330 2.362 -3.009 1.00 0.00 N ATOM 114 CA CYS A 10 1.966 1.913 -2.748 1.00 0.00 C ATOM 115 C CYS A 10 1.755 0.507 -3.306 1.00 0.00 C ATOM 116 O CYS A 10 0.791 -0.170 -2.972 1.00 0.00 O ATOM 117 CB CYS A 10 0.943 2.872 -3.361 1.00 0.00 C ATOM 118 SG CYS A 10 1.028 4.600 -2.757 1.00 0.00 S ATOM 0 H CYS A 10 3.407 3.053 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 10 1.820 1.897 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.076 2.876 -4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.057 2.485 -3.164 1.00 0.00 H new ATOM 123 N SER A 11 2.685 0.071 -4.139 1.00 0.00 N ATOM 124 CA SER A 11 2.618 -1.228 -4.738 1.00 0.00 C ATOM 125 C SER A 11 3.378 -2.249 -3.865 1.00 0.00 C ATOM 126 O SER A 11 3.612 -3.381 -4.275 1.00 0.00 O ATOM 127 CB SER A 11 3.188 -1.168 -6.173 1.00 0.00 C ATOM 128 OG SER A 11 2.891 -2.345 -6.920 1.00 0.00 O ATOM 0 H SER A 11 3.503 0.616 -4.412 1.00 0.00 H new ATOM 0 HA SER A 11 1.580 -1.553 -4.801 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.778 -0.299 -6.689 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.268 -1.032 -6.128 1.00 0.00 H new ATOM 0 HG SER A 11 3.088 -3.136 -6.376 1.00 0.00 H new ATOM 134 N SER A 12 3.770 -1.842 -2.664 1.00 0.00 N ATOM 135 CA SER A 12 4.394 -2.763 -1.745 1.00 0.00 C ATOM 136 C SER A 12 3.295 -3.681 -1.229 1.00 0.00 C ATOM 137 O SER A 12 2.134 -3.276 -1.198 1.00 0.00 O ATOM 138 CB SER A 12 5.037 -2.009 -0.586 1.00 0.00 C ATOM 139 OG SER A 12 5.907 -2.838 0.158 1.00 0.00 O ATOM 0 H SER A 12 3.665 -0.890 -2.314 1.00 0.00 H new ATOM 0 HA SER A 12 5.181 -3.332 -2.241 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.591 -1.153 -0.971 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.259 -1.617 0.069 1.00 0.00 H new ATOM 0 HG SER A 12 6.303 -2.322 0.891 1.00 0.00 H new ATOM 145 N ARG A 13 3.656 -4.867 -0.780 1.00 0.00 N ATOM 146 CA ARG A 13 2.671 -5.893 -0.387 1.00 0.00 C ATOM 147 C ARG A 13 1.735 -5.401 0.704 1.00 0.00 C ATOM 148 O ARG A 13 0.538 -5.695 0.686 1.00 0.00 O ATOM 149 CB ARG A 13 3.348 -7.205 0.029 1.00 0.00 C ATOM 150 CG ARG A 13 2.364 -8.286 0.474 1.00 0.00 C ATOM 151 CD ARG A 13 3.068 -9.579 0.824 1.00 0.00 C ATOM 152 NE ARG A 13 4.021 -9.413 1.927 1.00 0.00 N ATOM 153 CZ ARG A 13 4.905 -10.337 2.318 1.00 0.00 C ATOM 154 NH1 ARG A 13 4.916 -11.539 1.749 1.00 0.00 N ATOM 155 NH2 ARG A 13 5.759 -10.067 3.288 1.00 0.00 N ATOM 0 H ARG A 13 4.627 -5.159 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 13 2.068 -6.094 -1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.936 -7.582 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.045 -7.003 0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.803 -7.932 1.339 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.642 -8.469 -0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.328 -10.331 1.097 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.594 -9.953 -0.054 1.00 0.00 H new ATOM 0 HE ARG A 13 4.008 -8.527 2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.248 -11.760 1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.592 -12.240 2.051 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.745 -9.153 3.740 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.433 -10.773 3.585 1.00 0.00 H new ATOM 169 N TRP A 14 2.277 -4.619 1.609 1.00 0.00 N ATOM 170 CA TRP A 14 1.527 -4.057 2.716 1.00 0.00 C ATOM 171 C TRP A 14 0.363 -3.225 2.170 1.00 0.00 C ATOM 172 O TRP A 14 -0.768 -3.415 2.541 1.00 0.00 O ATOM 173 CB TRP A 14 2.468 -3.187 3.586 1.00 0.00 C ATOM 174 CG TRP A 14 2.105 -3.131 5.042 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.713 -3.816 6.047 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.068 -2.368 5.657 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.101 -3.541 7.246 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.093 -2.659 7.034 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.120 -1.481 5.186 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.202 -2.090 7.928 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.760 -0.919 6.074 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.715 -1.226 7.431 1.00 0.00 C ATOM 0 H TRP A 14 3.261 -4.351 1.600 1.00 0.00 H new ATOM 0 HA TRP A 14 1.121 -4.856 3.337 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.484 -3.571 3.494 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.473 -2.172 3.188 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.555 -4.480 5.921 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.362 -3.936 8.149 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.073 -1.234 4.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.237 -2.326 8.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.504 -0.224 5.713 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.426 -0.766 8.101 1.00 0.00 H new ATOM 193 N CYS A 15 0.651 -2.384 1.244 1.00 0.00 N ATOM 194 CA CYS A 15 -0.318 -1.503 0.677 1.00 0.00 C ATOM 195 C CYS A 15 -1.056 -2.092 -0.496 1.00 0.00 C ATOM 196 O CYS A 15 -2.045 -1.559 -0.939 1.00 0.00 O ATOM 197 CB CYS A 15 0.354 -0.249 0.336 1.00 0.00 C ATOM 198 SG CYS A 15 0.835 0.648 1.830 1.00 0.00 S ATOM 0 H CYS A 15 1.585 -2.283 0.847 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.098 -1.321 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.237 -0.457 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.308 0.371 -0.269 1.00 0.00 H new ATOM 203 N ARG A 16 -0.553 -3.160 -1.008 1.00 0.00 N ATOM 204 CA ARG A 16 -1.248 -3.913 -2.028 1.00 0.00 C ATOM 205 C ARG A 16 -2.415 -4.656 -1.374 1.00 0.00 C ATOM 206 O ARG A 16 -3.481 -4.842 -1.973 1.00 0.00 O ATOM 207 CB ARG A 16 -0.274 -4.907 -2.698 1.00 0.00 C ATOM 208 CG ARG A 16 -0.891 -5.832 -3.751 1.00 0.00 C ATOM 209 CD ARG A 16 -1.505 -5.062 -4.908 1.00 0.00 C ATOM 210 NE ARG A 16 -0.527 -4.224 -5.619 1.00 0.00 N ATOM 211 CZ ARG A 16 -0.841 -3.169 -6.385 1.00 0.00 C ATOM 212 NH1 ARG A 16 -2.112 -2.855 -6.595 1.00 0.00 N ATOM 213 NH2 ARG A 16 0.113 -2.455 -6.970 1.00 0.00 N ATOM 0 H ARG A 16 0.352 -3.548 -0.741 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.632 -3.243 -2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.531 -4.340 -3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.180 -5.522 -1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.124 -6.506 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.656 -6.452 -3.283 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.952 -5.766 -5.610 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.311 -4.432 -4.532 1.00 0.00 H new ATOM 0 HE ARG A 16 0.460 -4.462 -5.522 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.852 -3.416 -6.174 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.349 -2.052 -7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.092 -2.708 -6.838 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.133 -1.654 -7.551 1.00 0.00 H new ATOM 227 N ASP A 17 -2.219 -5.028 -0.125 1.00 0.00 N ATOM 228 CA ASP A 17 -3.195 -5.818 0.592 1.00 0.00 C ATOM 229 C ASP A 17 -4.051 -4.952 1.521 1.00 0.00 C ATOM 230 O ASP A 17 -5.278 -5.018 1.483 1.00 0.00 O ATOM 231 CB ASP A 17 -2.493 -6.902 1.405 1.00 0.00 C ATOM 232 CG ASP A 17 -3.420 -8.038 1.758 1.00 0.00 C ATOM 233 OD1 ASP A 17 -3.728 -8.856 0.860 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.842 -8.173 2.926 1.00 0.00 O ATOM 0 H ASP A 17 -1.387 -4.793 0.416 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.854 -6.277 -0.144 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.646 -7.289 0.838 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.091 -6.465 2.319 1.00 0.00 H new ATOM 239 N HIS A 18 -3.399 -4.099 2.300 1.00 0.00 N ATOM 240 CA HIS A 18 -4.056 -3.285 3.344 1.00 0.00 C ATOM 241 C HIS A 18 -4.312 -1.860 2.818 1.00 0.00 C ATOM 242 O HIS A 18 -4.347 -0.885 3.590 1.00 0.00 O ATOM 243 CB HIS A 18 -3.134 -3.193 4.599 1.00 0.00 C ATOM 244 CG HIS A 18 -2.519 -4.499 5.066 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.238 -4.782 5.409 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.197 -5.672 5.192 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.133 -6.124 5.747 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.347 -6.618 5.598 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.393 -3.943 2.234 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.002 -3.757 3.609 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.329 -2.491 4.384 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.713 -2.772 5.421 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.469 -4.111 5.417 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.249 -5.814 4.996 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.246 -6.652 6.065 1.00 0.00 H new ATOM 256 N ALA A 19 -4.520 -1.765 1.526 1.00 0.00 N ATOM 257 CA ALA A 19 -4.700 -0.501 0.808 1.00 0.00 C ATOM 258 C ALA A 19 -5.876 0.338 1.295 1.00 0.00 C ATOM 259 O ALA A 19 -7.011 -0.144 1.396 1.00 0.00 O ATOM 260 CB ALA A 19 -4.892 -0.770 -0.660 1.00 0.00 C ATOM 0 H ALA A 19 -4.572 -2.582 0.917 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.794 0.073 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.025 0.174 -1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.016 -1.285 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.774 -1.394 -0.803 1.00 0.00 H new ATOM 266 N ARG A 20 -5.600 1.597 1.568 1.00 0.00 N ATOM 267 CA ARG A 20 -6.644 2.551 1.900 1.00 0.00 C ATOM 268 C ARG A 20 -6.817 3.504 0.731 1.00 0.00 C ATOM 269 O ARG A 20 -7.897 3.604 0.160 1.00 0.00 O ATOM 270 CB ARG A 20 -6.339 3.343 3.172 1.00 0.00 C ATOM 271 CG ARG A 20 -6.062 2.490 4.384 1.00 0.00 C ATOM 272 CD ARG A 20 -5.957 3.330 5.647 1.00 0.00 C ATOM 273 NE ARG A 20 -7.257 3.857 6.092 1.00 0.00 N ATOM 274 CZ ARG A 20 -7.442 4.628 7.183 1.00 0.00 C ATOM 275 NH1 ARG A 20 -6.401 5.071 7.878 1.00 0.00 N ATOM 276 NH2 ARG A 20 -8.667 4.971 7.553 1.00 0.00 N ATOM 0 H ARG A 20 -4.657 1.987 1.567 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.561 1.993 2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.477 3.984 2.989 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.183 3.998 3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.857 1.754 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.135 1.937 4.236 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.523 2.726 6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.275 4.161 5.469 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.078 3.622 5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.454 4.829 7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.549 5.654 8.702 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.471 4.652 7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.806 5.554 8.378 1.00 0.00 H new ATOM 290 N CYS A 21 -5.740 4.181 0.368 1.00 0.00 N ATOM 291 CA CYS A 21 -5.760 5.091 -0.763 1.00 0.00 C ATOM 292 C CYS A 21 -5.081 4.420 -1.961 1.00 0.00 C ATOM 293 O CYS A 21 -5.674 4.268 -3.016 1.00 0.00 O ATOM 294 CB CYS A 21 -5.027 6.394 -0.410 1.00 0.00 C ATOM 295 SG CYS A 21 -5.576 7.174 1.151 1.00 0.00 S ATOM 0 H CYS A 21 -4.839 4.117 0.842 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.793 5.331 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.959 6.188 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.164 7.105 -1.225 1.00 0.00 H new ATOM 300 N CYS A 22 -3.838 4.018 -1.775 1.00 0.00 N ATOM 301 CA CYS A 22 -3.064 3.361 -2.780 1.00 0.00 C ATOM 302 C CYS A 22 -2.459 2.063 -2.217 1.00 0.00 C ATOM 303 O CYS A 22 -1.599 2.090 -1.340 1.00 0.00 O ATOM 304 CB CYS A 22 -1.984 4.320 -3.295 1.00 0.00 C ATOM 305 SG CYS A 22 -0.836 4.975 -2.018 1.00 0.00 S ATOM 0 H CYS A 22 -3.338 4.148 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.701 3.084 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.398 3.805 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.473 5.162 -3.785 1.00 0.00 H new