USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.00303 USER MOD Single : A 12 SER OG : rot -129:sc= 0.471 USER MOD Single : A 18 HIS : no HD1:sc= -10.2! C(o=-10!,f=-13!) USER MOD Single : A 19 SER OG : rot 48:sc= -1.44 USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 26.236 28.035 25.856 1.00 0.00 N ATOM 41 CA CYS A 3 26.962 26.787 25.442 1.00 0.00 C ATOM 42 C CYS A 3 27.808 27.036 24.190 1.00 0.00 C ATOM 43 O CYS A 3 27.710 26.320 23.215 1.00 0.00 O ATOM 44 CB CYS A 3 25.885 25.733 25.143 1.00 0.00 C ATOM 45 SG CYS A 3 24.476 25.917 26.266 1.00 0.00 S ATOM 0 HA CYS A 3 27.639 26.458 26.231 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.549 25.833 24.111 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.309 24.734 25.245 1.00 0.00 H new ATOM 50 N CYS A 4 28.649 28.037 24.207 1.00 0.00 N ATOM 51 CA CYS A 4 29.512 28.311 23.006 1.00 0.00 C ATOM 52 C CYS A 4 30.875 28.871 23.433 1.00 0.00 C ATOM 53 O CYS A 4 31.496 29.634 22.718 1.00 0.00 O ATOM 54 CB CYS A 4 28.757 29.345 22.176 1.00 0.00 C ATOM 55 SG CYS A 4 27.508 28.514 21.153 1.00 0.00 S ATOM 0 H CYS A 4 28.780 28.676 24.992 1.00 0.00 H new ATOM 0 HA CYS A 4 29.703 27.399 22.441 1.00 0.00 H new ATOM 0 HB2 CYS A 4 28.279 30.073 22.831 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.453 29.895 21.542 1.00 0.00 H new ATOM 60 N ASN A 5 31.348 28.491 24.589 1.00 0.00 N ATOM 61 CA ASN A 5 32.674 28.991 25.073 1.00 0.00 C ATOM 62 C ASN A 5 33.516 27.817 25.579 1.00 0.00 C ATOM 63 O ASN A 5 34.370 27.968 26.434 1.00 0.00 O ATOM 64 CB ASN A 5 32.332 29.943 26.216 1.00 0.00 C ATOM 65 CG ASN A 5 33.386 31.054 26.306 1.00 0.00 C ATOM 66 OD1 ASN A 5 34.119 31.130 27.266 1.00 0.00 O ATOM 67 ND2 ASN A 5 33.497 31.921 25.343 1.00 0.00 N ATOM 0 H ASN A 5 30.872 27.852 25.225 1.00 0.00 H new ATOM 0 HA ASN A 5 33.252 29.484 24.292 1.00 0.00 H new ATOM 0 HB2 ASN A 5 31.346 30.378 26.055 1.00 0.00 H new ATOM 0 HB3 ASN A 5 32.289 29.394 27.157 1.00 0.00 H new ATOM 0 HD21 ASN A 5 34.199 32.659 25.400 1.00 0.00 H new ATOM 0 HD22 ASN A 5 32.882 31.863 24.531 1.00 0.00 H new ATOM 74 N GLY A 6 33.272 26.648 25.060 1.00 0.00 N ATOM 75 CA GLY A 6 34.044 25.446 25.509 1.00 0.00 C ATOM 76 C GLY A 6 34.528 24.647 24.298 1.00 0.00 C ATOM 77 O GLY A 6 35.515 24.991 23.677 1.00 0.00 O ATOM 0 H GLY A 6 32.570 26.467 24.342 1.00 0.00 H new ATOM 0 HA2 GLY A 6 34.896 25.757 26.113 1.00 0.00 H new ATOM 0 HA3 GLY A 6 33.417 24.818 26.142 1.00 0.00 H new ATOM 81 N ARG A 7 33.850 23.577 23.960 1.00 0.00 N ATOM 82 CA ARG A 7 34.280 22.752 22.791 1.00 0.00 C ATOM 83 C ARG A 7 33.061 22.265 21.994 1.00 0.00 C ATOM 84 O ARG A 7 32.920 22.566 20.827 1.00 0.00 O ATOM 85 CB ARG A 7 35.045 21.567 23.395 1.00 0.00 C ATOM 86 CG ARG A 7 36.526 21.937 23.546 1.00 0.00 C ATOM 87 CD ARG A 7 37.335 20.698 23.955 1.00 0.00 C ATOM 88 NE ARG A 7 36.950 20.433 25.374 1.00 0.00 N ATOM 89 CZ ARG A 7 37.818 20.602 26.334 1.00 0.00 C ATOM 90 NH1 ARG A 7 38.183 21.808 26.674 1.00 0.00 N ATOM 91 NH2 ARG A 7 38.319 19.561 26.944 1.00 0.00 N ATOM 0 H ARG A 7 33.018 23.240 24.444 1.00 0.00 H new ATOM 0 HA ARG A 7 34.897 23.321 22.095 1.00 0.00 H new ATOM 0 HB2 ARG A 7 34.624 21.305 24.366 1.00 0.00 H new ATOM 0 HB3 ARG A 7 34.942 20.690 22.756 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.907 22.337 22.607 1.00 0.00 H new ATOM 0 HG3 ARG A 7 36.640 22.720 24.296 1.00 0.00 H new ATOM 0 HD2 ARG A 7 37.100 19.846 23.317 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.406 20.879 23.864 1.00 0.00 H new ATOM 0 HE ARG A 7 36.005 20.119 25.594 1.00 0.00 H new ATOM 0 HH11 ARG A 7 37.790 22.615 26.190 1.00 0.00 H new ATOM 0 HH12 ARG A 7 38.861 21.943 27.424 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.032 18.622 26.669 1.00 0.00 H new ATOM 0 HH22 ARG A 7 38.998 19.688 27.695 1.00 0.00 H new ATOM 105 N ARG A 8 32.183 21.510 22.611 1.00 0.00 N ATOM 106 CA ARG A 8 30.984 21.005 21.870 1.00 0.00 C ATOM 107 C ARG A 8 29.925 22.112 21.741 1.00 0.00 C ATOM 108 O ARG A 8 29.825 22.759 20.720 1.00 0.00 O ATOM 109 CB ARG A 8 30.462 19.821 22.700 1.00 0.00 C ATOM 110 CG ARG A 8 31.435 18.637 22.589 1.00 0.00 C ATOM 111 CD ARG A 8 30.875 17.595 21.610 1.00 0.00 C ATOM 112 NE ARG A 8 32.072 16.878 21.077 1.00 0.00 N ATOM 113 CZ ARG A 8 32.056 16.396 19.864 1.00 0.00 C ATOM 114 NH1 ARG A 8 31.554 15.214 19.649 1.00 0.00 N ATOM 115 NH2 ARG A 8 32.537 17.100 18.875 1.00 0.00 N ATOM 0 H ARG A 8 32.244 21.224 23.588 1.00 0.00 H new ATOM 0 HA ARG A 8 31.227 20.698 20.853 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.353 20.117 23.743 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.474 19.526 22.347 1.00 0.00 H new ATOM 0 HG2 ARG A 8 32.409 18.986 22.246 1.00 0.00 H new ATOM 0 HG3 ARG A 8 31.586 18.185 23.569 1.00 0.00 H new ATOM 0 HD2 ARG A 8 30.195 16.907 22.113 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.311 18.071 20.808 1.00 0.00 H new ATOM 0 HE ARG A 8 32.901 16.765 21.660 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.177 14.671 20.426 1.00 0.00 H new ATOM 0 HH12 ARG A 8 31.538 14.831 18.704 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.925 18.027 19.050 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.524 16.723 17.927 1.00 0.00 H new ATOM 129 N GLY A 9 29.133 22.338 22.758 1.00 0.00 N ATOM 130 CA GLY A 9 28.087 23.404 22.667 1.00 0.00 C ATOM 131 C GLY A 9 26.703 22.813 22.948 1.00 0.00 C ATOM 132 O GLY A 9 25.833 23.480 23.472 1.00 0.00 O ATOM 0 H GLY A 9 29.164 21.834 23.644 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.303 24.198 23.382 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.103 23.855 21.675 1.00 0.00 H new ATOM 136 N CYS A 10 26.491 21.568 22.621 1.00 0.00 N ATOM 137 CA CYS A 10 25.168 20.929 22.882 1.00 0.00 C ATOM 138 C CYS A 10 25.192 20.309 24.269 1.00 0.00 C ATOM 139 O CYS A 10 25.386 19.123 24.445 1.00 0.00 O ATOM 140 CB CYS A 10 25.006 19.855 21.804 1.00 0.00 C ATOM 141 SG CYS A 10 24.136 20.550 20.376 1.00 0.00 S ATOM 0 H CYS A 10 27.182 20.961 22.181 1.00 0.00 H new ATOM 0 HA CYS A 10 24.340 21.637 22.847 1.00 0.00 H new ATOM 0 HB2 CYS A 10 25.984 19.481 21.500 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.450 19.006 22.203 1.00 0.00 H new ATOM 146 N SER A 11 25.019 21.131 25.247 1.00 0.00 N ATOM 147 CA SER A 11 25.046 20.658 26.663 1.00 0.00 C ATOM 148 C SER A 11 23.663 20.128 27.067 1.00 0.00 C ATOM 149 O SER A 11 23.554 19.210 27.853 1.00 0.00 O ATOM 150 CB SER A 11 25.414 21.903 27.482 1.00 0.00 C ATOM 151 OG SER A 11 26.419 22.636 26.790 1.00 0.00 O ATOM 0 H SER A 11 24.856 22.132 25.135 1.00 0.00 H new ATOM 0 HA SER A 11 25.753 19.843 26.821 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.533 22.526 27.635 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.774 21.611 28.469 1.00 0.00 H new ATOM 0 HG SER A 11 26.657 23.433 27.307 1.00 0.00 H new ATOM 157 N SER A 12 22.615 20.684 26.516 1.00 0.00 N ATOM 158 CA SER A 12 21.242 20.195 26.837 1.00 0.00 C ATOM 159 C SER A 12 20.321 20.458 25.635 1.00 0.00 C ATOM 160 O SER A 12 20.748 20.415 24.492 1.00 0.00 O ATOM 161 CB SER A 12 20.821 21.023 28.063 1.00 0.00 C ATOM 162 OG SER A 12 19.502 20.662 28.463 1.00 0.00 O ATOM 0 H SER A 12 22.652 21.459 25.854 1.00 0.00 H new ATOM 0 HA SER A 12 21.194 19.126 27.043 1.00 0.00 H new ATOM 0 HB2 SER A 12 21.518 20.854 28.884 1.00 0.00 H new ATOM 0 HB3 SER A 12 20.860 22.086 27.825 1.00 0.00 H new ATOM 0 HG SER A 12 18.956 21.470 28.557 1.00 0.00 H new ATOM 168 N ARG A 13 19.084 20.783 25.878 1.00 0.00 N ATOM 169 CA ARG A 13 18.154 21.101 24.749 1.00 0.00 C ATOM 170 C ARG A 13 18.174 22.616 24.516 1.00 0.00 C ATOM 171 O ARG A 13 17.841 23.096 23.455 1.00 0.00 O ATOM 172 CB ARG A 13 16.767 20.636 25.206 1.00 0.00 C ATOM 173 CG ARG A 13 15.894 20.319 23.982 1.00 0.00 C ATOM 174 CD ARG A 13 15.893 18.807 23.714 1.00 0.00 C ATOM 175 NE ARG A 13 16.825 18.603 22.560 1.00 0.00 N ATOM 176 CZ ARG A 13 16.401 17.985 21.492 1.00 0.00 C ATOM 177 NH1 ARG A 13 15.629 18.602 20.627 1.00 0.00 N ATOM 178 NH2 ARG A 13 16.743 16.749 21.306 1.00 0.00 N ATOM 0 H ARG A 13 18.671 20.844 26.809 1.00 0.00 H new ATOM 0 HA ARG A 13 18.434 20.612 23.816 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.859 19.752 25.837 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.295 21.411 25.810 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.875 20.667 24.152 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.271 20.851 23.109 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.228 18.253 24.591 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.890 18.452 23.476 1.00 0.00 H new ATOM 0 HE ARG A 13 17.785 18.945 22.608 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.357 19.572 20.788 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.302 18.111 19.795 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.334 16.275 21.989 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.421 16.250 20.477 1.00 0.00 H new ATOM 192 N TRP A 14 18.576 23.365 25.509 1.00 0.00 N ATOM 193 CA TRP A 14 18.637 24.850 25.370 1.00 0.00 C ATOM 194 C TRP A 14 19.762 25.261 24.422 1.00 0.00 C ATOM 195 O TRP A 14 19.690 26.267 23.774 1.00 0.00 O ATOM 196 CB TRP A 14 18.954 25.366 26.773 1.00 0.00 C ATOM 197 CG TRP A 14 19.122 26.853 26.737 1.00 0.00 C ATOM 198 CD1 TRP A 14 18.197 27.736 27.146 1.00 0.00 C ATOM 199 CD2 TRP A 14 20.255 27.636 26.270 1.00 0.00 C ATOM 200 NE1 TRP A 14 18.685 29.012 26.959 1.00 0.00 N ATOM 201 CE2 TRP A 14 19.953 29.004 26.422 1.00 0.00 C ATOM 202 CE3 TRP A 14 21.501 27.294 25.740 1.00 0.00 C ATOM 203 CZ2 TRP A 14 20.855 30.002 26.050 1.00 0.00 C ATOM 204 CZ3 TRP A 14 22.414 28.280 25.363 1.00 0.00 C ATOM 205 CH2 TRP A 14 22.099 29.639 25.520 1.00 0.00 C ATOM 0 H TRP A 14 18.867 23.008 26.419 1.00 0.00 H new ATOM 0 HA TRP A 14 17.706 25.250 24.967 1.00 0.00 H new ATOM 0 HB2 TRP A 14 18.151 25.097 27.460 1.00 0.00 H new ATOM 0 HB3 TRP A 14 19.864 24.896 27.147 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.229 27.487 27.555 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.168 29.860 27.191 1.00 0.00 H new ATOM 0 HE3 TRP A 14 21.762 26.253 25.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 20.596 31.044 26.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 23.369 27.996 24.948 1.00 0.00 H new ATOM 0 HH2 TRP A 14 22.811 30.399 25.234 1.00 0.00 H new ATOM 216 N CYS A 15 20.822 24.526 24.337 1.00 0.00 N ATOM 217 CA CYS A 15 21.914 24.991 23.432 1.00 0.00 C ATOM 218 C CYS A 15 21.630 24.544 22.002 1.00 0.00 C ATOM 219 O CYS A 15 22.384 23.805 21.395 1.00 0.00 O ATOM 220 CB CYS A 15 23.215 24.374 23.959 1.00 0.00 C ATOM 221 SG CYS A 15 23.237 24.395 25.777 1.00 0.00 S ATOM 0 H CYS A 15 20.987 23.650 24.833 1.00 0.00 H new ATOM 0 HA CYS A 15 21.989 26.078 23.419 1.00 0.00 H new ATOM 0 HB2 CYS A 15 23.310 23.349 23.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 24.070 24.928 23.572 1.00 0.00 H new ATOM 226 N ARG A 16 20.541 25.020 21.473 1.00 0.00 N ATOM 227 CA ARG A 16 20.143 24.686 20.075 1.00 0.00 C ATOM 228 C ARG A 16 19.453 25.908 19.440 1.00 0.00 C ATOM 229 O ARG A 16 19.778 26.322 18.347 1.00 0.00 O ATOM 230 CB ARG A 16 19.174 23.500 20.199 1.00 0.00 C ATOM 231 CG ARG A 16 19.724 22.471 21.208 1.00 0.00 C ATOM 232 CD ARG A 16 18.980 21.134 21.087 1.00 0.00 C ATOM 233 NE ARG A 16 18.896 20.838 19.622 1.00 0.00 N ATOM 234 CZ ARG A 16 19.775 20.046 19.048 1.00 0.00 C ATOM 235 NH1 ARG A 16 21.053 20.334 19.094 1.00 0.00 N ATOM 236 NH2 ARG A 16 19.365 18.970 18.426 1.00 0.00 N ATOM 0 H ARG A 16 19.894 25.640 21.960 1.00 0.00 H new ATOM 0 HA ARG A 16 20.992 24.429 19.441 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.195 23.852 20.524 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.036 23.029 19.226 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.789 22.317 21.032 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.621 22.859 22.222 1.00 0.00 H new ATOM 0 HD2 ARG A 16 19.512 20.343 21.615 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.986 21.200 21.529 1.00 0.00 H new ATOM 0 HE ARG A 16 18.150 21.254 19.064 1.00 0.00 H new ATOM 0 HH11 ARG A 16 21.369 21.175 19.576 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.731 19.717 18.647 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.370 18.751 18.389 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.041 18.351 17.978 1.00 0.00 H new ATOM 250 N ASP A 17 18.511 26.491 20.139 1.00 0.00 N ATOM 251 CA ASP A 17 17.793 27.696 19.605 1.00 0.00 C ATOM 252 C ASP A 17 18.455 29.001 20.091 1.00 0.00 C ATOM 253 O ASP A 17 17.832 30.048 20.109 1.00 0.00 O ATOM 254 CB ASP A 17 16.380 27.593 20.188 1.00 0.00 C ATOM 255 CG ASP A 17 15.595 26.496 19.464 1.00 0.00 C ATOM 256 OD1 ASP A 17 15.652 25.363 19.915 1.00 0.00 O ATOM 257 OD2 ASP A 17 14.934 26.805 18.488 1.00 0.00 O ATOM 0 H ASP A 17 18.205 26.184 21.062 1.00 0.00 H new ATOM 0 HA ASP A 17 17.808 27.721 18.515 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.433 27.371 21.254 1.00 0.00 H new ATOM 0 HB3 ASP A 17 15.865 28.548 20.086 1.00 0.00 H new ATOM 262 N HIS A 18 19.703 28.954 20.499 1.00 0.00 N ATOM 263 CA HIS A 18 20.381 30.196 21.001 1.00 0.00 C ATOM 264 C HIS A 18 21.883 30.126 20.711 1.00 0.00 C ATOM 265 O HIS A 18 22.485 31.080 20.262 1.00 0.00 O ATOM 266 CB HIS A 18 20.187 30.270 22.542 1.00 0.00 C ATOM 267 CG HIS A 18 18.977 29.507 23.047 1.00 0.00 C ATOM 268 ND1 HIS A 18 18.741 28.185 22.739 1.00 0.00 N ATOM 269 CD2 HIS A 18 17.960 29.868 23.889 1.00 0.00 C ATOM 270 CE1 HIS A 18 17.626 27.804 23.378 1.00 0.00 C ATOM 271 NE2 HIS A 18 17.105 28.793 24.092 1.00 0.00 N ATOM 0 H HIS A 18 20.280 28.113 20.506 1.00 0.00 H new ATOM 0 HA HIS A 18 19.953 31.068 20.507 1.00 0.00 H new ATOM 0 HB2 HIS A 18 21.080 29.879 23.030 1.00 0.00 H new ATOM 0 HB3 HIS A 18 20.094 31.315 22.837 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.840 30.846 24.331 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.203 26.812 23.319 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.261 28.769 24.665 1.00 0.00 H new ATOM 279 N SER A 19 22.502 29.011 21.001 1.00 0.00 N ATOM 280 CA SER A 19 23.972 28.890 20.776 1.00 0.00 C ATOM 281 C SER A 19 24.278 28.411 19.355 1.00 0.00 C ATOM 282 O SER A 19 24.021 27.270 19.011 1.00 0.00 O ATOM 283 CB SER A 19 24.426 27.848 21.800 1.00 0.00 C ATOM 284 OG SER A 19 23.461 26.802 21.874 1.00 0.00 O ATOM 0 H SER A 19 22.052 28.179 21.384 1.00 0.00 H new ATOM 0 HA SER A 19 24.483 29.846 20.889 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.397 27.442 21.516 1.00 0.00 H new ATOM 0 HB3 SER A 19 24.549 28.313 22.778 1.00 0.00 H new ATOM 0 HG SER A 19 23.228 26.507 20.969 1.00 0.00 H new ATOM 290 N ARG A 20 24.839 29.262 18.532 1.00 0.00 N ATOM 291 CA ARG A 20 25.173 28.845 17.131 1.00 0.00 C ATOM 292 C ARG A 20 26.407 27.925 17.121 1.00 0.00 C ATOM 293 O ARG A 20 27.358 28.144 16.398 1.00 0.00 O ATOM 294 CB ARG A 20 25.445 30.152 16.364 1.00 0.00 C ATOM 295 CG ARG A 20 26.603 30.928 17.006 1.00 0.00 C ATOM 296 CD ARG A 20 27.280 31.802 15.944 1.00 0.00 C ATOM 297 NE ARG A 20 28.253 32.652 16.695 1.00 0.00 N ATOM 298 CZ ARG A 20 28.352 33.926 16.428 1.00 0.00 C ATOM 299 NH1 ARG A 20 27.353 34.718 16.693 1.00 0.00 N ATOM 300 NH2 ARG A 20 29.446 34.399 15.893 1.00 0.00 N ATOM 0 H ARG A 20 25.080 30.225 18.767 1.00 0.00 H new ATOM 0 HA ARG A 20 24.364 28.278 16.671 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.684 29.926 15.325 1.00 0.00 H new ATOM 0 HB3 ARG A 20 24.547 30.769 16.358 1.00 0.00 H new ATOM 0 HG2 ARG A 20 26.232 31.549 17.821 1.00 0.00 H new ATOM 0 HG3 ARG A 20 27.325 30.235 17.437 1.00 0.00 H new ATOM 0 HD2 ARG A 20 27.786 31.191 15.196 1.00 0.00 H new ATOM 0 HD3 ARG A 20 26.550 32.414 15.414 1.00 0.00 H new ATOM 0 HE ARG A 20 28.841 32.236 17.417 1.00 0.00 H new ATOM 0 HH11 ARG A 20 26.500 34.342 17.107 1.00 0.00 H new ATOM 0 HH12 ARG A 20 27.424 35.714 16.487 1.00 0.00 H new ATOM 0 HH21 ARG A 20 30.223 33.773 15.684 1.00 0.00 H new ATOM 0 HH22 ARG A 20 29.523 35.395 15.685 1.00 0.00 H new ATOM 314 N CYS A 21 26.385 26.890 17.918 1.00 0.00 N ATOM 315 CA CYS A 21 27.530 25.936 17.973 1.00 0.00 C ATOM 316 C CYS A 21 26.980 24.515 18.133 1.00 0.00 C ATOM 317 O CYS A 21 27.393 23.778 19.008 1.00 0.00 O ATOM 318 CB CYS A 21 28.351 26.326 19.214 1.00 0.00 C ATOM 319 SG CYS A 21 28.438 28.133 19.396 1.00 0.00 S ATOM 0 H CYS A 21 25.611 26.662 18.542 1.00 0.00 H new ATOM 0 HA CYS A 21 28.142 25.971 17.071 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.900 25.888 20.105 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.358 25.916 19.132 1.00 0.00 H new ATOM 324 N CYS A 22 26.032 24.139 17.312 1.00 0.00 N ATOM 325 CA CYS A 22 25.429 22.774 17.423 1.00 0.00 C ATOM 326 C CYS A 22 24.827 22.349 16.071 1.00 0.00 C ATOM 327 O CYS A 22 23.684 21.925 16.045 1.00 0.00 O ATOM 328 CB CYS A 22 24.342 22.922 18.500 1.00 0.00 C ATOM 329 SG CYS A 22 24.991 22.360 20.095 1.00 0.00 S ATOM 330 OXT CYS A 22 25.530 22.445 15.080 1.00 0.00 O ATOM 0 H CYS A 22 25.648 24.720 16.567 1.00 0.00 H new ATOM 0 HA CYS A 22 26.157 22.007 17.687 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.025 23.962 18.571 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.463 22.338 18.227 1.00 0.00 H new