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= -0.0458 X(o=-0.046,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.559 USER MOD Single : A 18 HIS : no HD1:sc= -7.06! C(o=-7.1!,f=-10!) USER MOD Single : A 19 SER OG : rot -58:sc= -0.606 USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 29.678 26.429 27.223 1.00 0.00 N ATOM 41 CA CYS A 3 30.277 25.351 26.377 1.00 0.00 C ATOM 42 C CYS A 3 31.171 25.938 25.273 1.00 0.00 C ATOM 43 O CYS A 3 31.469 25.268 24.309 1.00 0.00 O ATOM 44 CB CYS A 3 29.082 24.612 25.756 1.00 0.00 C ATOM 45 SG CYS A 3 27.737 24.485 26.969 1.00 0.00 S ATOM 0 HA CYS A 3 30.911 24.691 26.969 1.00 0.00 H new ATOM 0 HB2 CYS A 3 28.735 25.143 24.870 1.00 0.00 H new ATOM 0 HB3 CYS A 3 29.387 23.617 25.432 1.00 0.00 H new ATOM 50 N CYS A 4 31.615 27.163 25.405 1.00 0.00 N ATOM 51 CA CYS A 4 32.504 27.747 24.347 1.00 0.00 C ATOM 52 C CYS A 4 33.876 28.093 24.936 1.00 0.00 C ATOM 53 O CYS A 4 34.607 28.902 24.400 1.00 0.00 O ATOM 54 CB CYS A 4 31.793 29.007 23.857 1.00 0.00 C ATOM 55 SG CYS A 4 30.491 28.551 22.681 1.00 0.00 S ATOM 0 H CYS A 4 31.405 27.780 26.189 1.00 0.00 H new ATOM 0 HA CYS A 4 32.677 27.045 23.531 1.00 0.00 H new ATOM 0 HB2 CYS A 4 31.362 29.546 24.701 1.00 0.00 H new ATOM 0 HB3 CYS A 4 32.508 29.679 23.382 1.00 0.00 H new ATOM 60 N ASN A 5 34.230 27.477 26.033 1.00 0.00 N ATOM 61 CA ASN A 5 35.554 27.749 26.666 1.00 0.00 C ATOM 62 C ASN A 5 36.340 26.441 26.806 1.00 0.00 C ATOM 63 O ASN A 5 37.064 26.236 27.760 1.00 0.00 O ATOM 64 CB ASN A 5 35.213 28.324 28.041 1.00 0.00 C ATOM 65 CG ASN A 5 35.931 29.659 28.245 1.00 0.00 C ATOM 66 OD1 ASN A 5 36.608 29.847 29.233 1.00 0.00 O ATOM 67 ND2 ASN A 5 35.803 30.605 27.357 1.00 0.00 N ATOM 0 H ASN A 5 33.654 26.792 26.521 1.00 0.00 H new ATOM 0 HA ASN A 5 36.171 28.431 26.081 1.00 0.00 H new ATOM 0 HB2 ASN A 5 34.136 28.465 28.128 1.00 0.00 H new ATOM 0 HB3 ASN A 5 35.507 27.621 28.821 1.00 0.00 H new ATOM 0 HD21 ASN A 5 36.272 31.500 27.495 1.00 0.00 H new ATOM 0 HD22 ASN A 5 35.234 30.450 26.525 1.00 0.00 H new ATOM 74 N GLY A 6 36.192 25.552 25.864 1.00 0.00 N ATOM 75 CA GLY A 6 36.919 24.248 25.939 1.00 0.00 C ATOM 76 C GLY A 6 37.120 23.679 24.532 1.00 0.00 C ATOM 77 O GLY A 6 37.828 24.250 23.725 1.00 0.00 O ATOM 0 H GLY A 6 35.599 25.670 25.043 1.00 0.00 H new ATOM 0 HA2 GLY A 6 37.885 24.388 26.425 1.00 0.00 H new ATOM 0 HA3 GLY A 6 36.355 23.542 26.548 1.00 0.00 H new ATOM 81 N ARG A 7 36.516 22.554 24.237 1.00 0.00 N ATOM 82 CA ARG A 7 36.685 21.939 22.882 1.00 0.00 C ATOM 83 C ARG A 7 35.432 21.138 22.480 1.00 0.00 C ATOM 84 O ARG A 7 35.520 20.143 21.781 1.00 0.00 O ATOM 85 CB ARG A 7 37.908 21.017 23.008 1.00 0.00 C ATOM 86 CG ARG A 7 37.741 20.061 24.199 1.00 0.00 C ATOM 87 CD ARG A 7 38.966 20.162 25.120 1.00 0.00 C ATOM 88 NE ARG A 7 39.303 18.752 25.490 1.00 0.00 N ATOM 89 CZ ARG A 7 40.175 18.516 26.432 1.00 0.00 C ATOM 90 NH1 ARG A 7 41.450 18.626 26.174 1.00 0.00 N ATOM 91 NH2 ARG A 7 39.771 18.179 27.626 1.00 0.00 N ATOM 0 H ARG A 7 35.913 22.035 24.875 1.00 0.00 H new ATOM 0 HA ARG A 7 36.824 22.695 22.109 1.00 0.00 H new ATOM 0 HB2 ARG A 7 38.035 20.444 22.089 1.00 0.00 H new ATOM 0 HB3 ARG A 7 38.810 21.615 23.138 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.836 20.310 24.753 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.625 19.037 23.843 1.00 0.00 H new ATOM 0 HD2 ARG A 7 39.801 20.645 24.612 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.744 20.758 26.005 1.00 0.00 H new ATOM 0 HE ARG A 7 38.852 17.976 25.006 1.00 0.00 H new ATOM 0 HH11 ARG A 7 41.760 18.895 25.240 1.00 0.00 H new ATOM 0 HH12 ARG A 7 42.136 18.443 26.906 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.773 18.100 27.823 1.00 0.00 H new ATOM 0 HH22 ARG A 7 40.453 17.995 28.362 1.00 0.00 H new ATOM 105 N ARG A 8 34.267 21.554 22.917 1.00 0.00 N ATOM 106 CA ARG A 8 33.023 20.806 22.558 1.00 0.00 C ATOM 107 C ARG A 8 32.007 21.732 21.877 1.00 0.00 C ATOM 108 O ARG A 8 31.606 21.499 20.754 1.00 0.00 O ATOM 109 CB ARG A 8 32.476 20.277 23.889 1.00 0.00 C ATOM 110 CG ARG A 8 31.215 19.444 23.639 1.00 0.00 C ATOM 111 CD ARG A 8 31.560 18.226 22.776 1.00 0.00 C ATOM 112 NE ARG A 8 30.514 17.209 23.100 1.00 0.00 N ATOM 113 CZ ARG A 8 30.030 16.453 22.155 1.00 0.00 C ATOM 114 NH1 ARG A 8 30.723 15.435 21.732 1.00 0.00 N ATOM 115 NH2 ARG A 8 28.865 16.726 21.630 1.00 0.00 N ATOM 0 H ARG A 8 34.125 22.376 23.504 1.00 0.00 H new ATOM 0 HA ARG A 8 33.222 20.000 21.852 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.231 19.669 24.387 1.00 0.00 H new ATOM 0 HB3 ARG A 8 32.247 21.109 24.555 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.788 19.120 24.588 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.459 20.052 23.141 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.549 18.479 21.716 1.00 0.00 H new ATOM 0 HD3 ARG A 8 32.558 17.851 23.004 1.00 0.00 H new ATOM 0 HE ARG A 8 30.180 17.107 24.058 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.636 15.235 22.140 1.00 0.00 H new ATOM 0 HH12 ARG A 8 30.353 14.838 20.993 1.00 0.00 H new ATOM 0 HH21 ARG A 8 28.333 17.532 21.960 1.00 0.00 H new ATOM 0 HH22 ARG A 8 28.487 16.134 20.891 1.00 0.00 H new ATOM 129 N GLY A 9 31.573 22.770 22.550 1.00 0.00 N ATOM 130 CA GLY A 9 30.573 23.698 21.943 1.00 0.00 C ATOM 131 C GLY A 9 29.171 23.125 22.139 1.00 0.00 C ATOM 132 O GLY A 9 28.347 23.685 22.839 1.00 0.00 O ATOM 0 H GLY A 9 31.870 23.013 23.495 1.00 0.00 H new ATOM 0 HA2 GLY A 9 30.644 24.682 22.406 1.00 0.00 H new ATOM 0 HA3 GLY A 9 30.780 23.830 20.881 1.00 0.00 H new ATOM 136 N CYS A 10 28.908 21.997 21.546 1.00 0.00 N ATOM 137 CA CYS A 10 27.575 21.348 21.691 1.00 0.00 C ATOM 138 C CYS A 10 27.690 20.226 22.720 1.00 0.00 C ATOM 139 O CYS A 10 27.815 19.064 22.392 1.00 0.00 O ATOM 140 CB CYS A 10 27.231 20.787 20.303 1.00 0.00 C ATOM 141 SG CYS A 10 27.507 22.057 19.039 1.00 0.00 S ATOM 0 H CYS A 10 29.569 21.489 20.958 1.00 0.00 H new ATOM 0 HA CYS A 10 26.801 22.037 22.030 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.846 19.912 20.092 1.00 0.00 H new ATOM 0 HB3 CYS A 10 26.192 20.459 20.281 1.00 0.00 H new ATOM 146 N SER A 11 27.673 20.585 23.964 1.00 0.00 N ATOM 147 CA SER A 11 27.803 19.568 25.051 1.00 0.00 C ATOM 148 C SER A 11 26.424 18.996 25.409 1.00 0.00 C ATOM 149 O SER A 11 26.232 17.796 25.416 1.00 0.00 O ATOM 150 CB SER A 11 28.396 20.347 26.232 1.00 0.00 C ATOM 151 OG SER A 11 28.285 19.579 27.425 1.00 0.00 O ATOM 0 H SER A 11 27.574 21.548 24.286 1.00 0.00 H new ATOM 0 HA SER A 11 28.425 18.720 24.765 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.442 20.581 26.036 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.874 21.297 26.351 1.00 0.00 H new ATOM 0 HG SER A 11 28.667 20.082 28.174 1.00 0.00 H new ATOM 157 N SER A 12 25.464 19.837 25.694 1.00 0.00 N ATOM 158 CA SER A 12 24.104 19.327 26.042 1.00 0.00 C ATOM 159 C SER A 12 23.048 19.985 25.136 1.00 0.00 C ATOM 160 O SER A 12 23.306 20.279 23.983 1.00 0.00 O ATOM 161 CB SER A 12 23.922 19.752 27.503 1.00 0.00 C ATOM 162 OG SER A 12 22.640 19.336 27.966 1.00 0.00 O ATOM 0 H SER A 12 25.562 20.852 25.701 1.00 0.00 H new ATOM 0 HA SER A 12 23.995 18.251 25.906 1.00 0.00 H new ATOM 0 HB2 SER A 12 24.704 19.310 28.121 1.00 0.00 H new ATOM 0 HB3 SER A 12 24.018 20.834 27.592 1.00 0.00 H new ATOM 0 HG SER A 12 22.526 19.607 28.901 1.00 0.00 H new ATOM 168 N ARG A 13 21.877 20.257 25.658 1.00 0.00 N ATOM 169 CA ARG A 13 20.816 20.929 24.840 1.00 0.00 C ATOM 170 C ARG A 13 20.858 22.442 25.092 1.00 0.00 C ATOM 171 O ARG A 13 20.166 23.210 24.445 1.00 0.00 O ATOM 172 CB ARG A 13 19.491 20.338 25.333 1.00 0.00 C ATOM 173 CG ARG A 13 18.777 19.636 24.172 1.00 0.00 C ATOM 174 CD ARG A 13 17.434 20.325 23.897 1.00 0.00 C ATOM 175 NE ARG A 13 17.786 21.606 23.208 1.00 0.00 N ATOM 176 CZ ARG A 13 17.081 22.681 23.430 1.00 0.00 C ATOM 177 NH1 ARG A 13 15.843 22.733 23.024 1.00 0.00 N ATOM 178 NH2 ARG A 13 17.620 23.698 24.050 1.00 0.00 N ATOM 0 H ARG A 13 21.608 20.042 26.618 1.00 0.00 H new ATOM 0 HA ARG A 13 20.950 20.771 23.770 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.675 19.630 26.141 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.858 21.127 25.739 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.401 19.664 23.279 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.615 18.586 24.414 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.793 19.704 23.271 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.890 20.512 24.823 1.00 0.00 H new ATOM 0 HE ARG A 13 18.577 21.639 22.565 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.432 21.937 22.537 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.285 23.570 23.194 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.591 23.650 24.360 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.070 24.539 24.224 1.00 0.00 H new ATOM 192 N TRP A 14 21.662 22.872 26.037 1.00 0.00 N ATOM 193 CA TRP A 14 21.754 24.326 26.351 1.00 0.00 C ATOM 194 C TRP A 14 22.846 25.008 25.529 1.00 0.00 C ATOM 195 O TRP A 14 22.815 26.187 25.324 1.00 0.00 O ATOM 196 CB TRP A 14 22.116 24.390 27.834 1.00 0.00 C ATOM 197 CG TRP A 14 22.276 25.820 28.238 1.00 0.00 C ATOM 198 CD1 TRP A 14 21.344 26.552 28.867 1.00 0.00 C ATOM 199 CD2 TRP A 14 23.413 26.698 28.033 1.00 0.00 C ATOM 200 NE1 TRP A 14 21.835 27.831 29.077 1.00 0.00 N ATOM 201 CE2 TRP A 14 23.110 27.969 28.574 1.00 0.00 C ATOM 202 CE3 TRP A 14 24.664 26.510 27.434 1.00 0.00 C ATOM 203 CZ2 TRP A 14 24.026 29.020 28.523 1.00 0.00 C ATOM 204 CZ3 TRP A 14 25.587 27.552 27.375 1.00 0.00 C ATOM 205 CH2 TRP A 14 25.272 28.814 27.918 1.00 0.00 C ATOM 0 H TRP A 14 22.260 22.271 26.605 1.00 0.00 H new ATOM 0 HA TRP A 14 20.820 24.837 26.118 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.338 23.915 28.432 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.039 23.841 28.020 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.367 26.200 29.163 1.00 0.00 H new ATOM 0 HE1 TRP A 14 21.318 28.576 29.545 1.00 0.00 H new ATOM 0 HE3 TRP A 14 24.916 25.548 27.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 23.777 29.982 28.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 26.549 27.392 26.911 1.00 0.00 H new ATOM 0 HH2 TRP A 14 25.989 29.620 27.868 1.00 0.00 H new ATOM 216 N CYS A 15 23.827 24.316 25.059 1.00 0.00 N ATOM 217 CA CYS A 15 24.875 25.051 24.291 1.00 0.00 C ATOM 218 C CYS A 15 24.448 25.185 22.826 1.00 0.00 C ATOM 219 O CYS A 15 25.132 24.747 21.922 1.00 0.00 O ATOM 220 CB CYS A 15 26.158 24.218 24.395 1.00 0.00 C ATOM 221 SG CYS A 15 26.288 23.441 26.029 1.00 0.00 S ATOM 0 H CYS A 15 23.958 23.310 25.161 1.00 0.00 H new ATOM 0 HA CYS A 15 25.027 26.055 24.687 1.00 0.00 H new ATOM 0 HB2 CYS A 15 26.163 23.451 23.621 1.00 0.00 H new ATOM 0 HB3 CYS A 15 27.026 24.854 24.219 1.00 0.00 H new ATOM 226 N ARG A 16 23.312 25.796 22.594 1.00 0.00 N ATOM 227 CA ARG A 16 22.814 25.976 21.196 1.00 0.00 C ATOM 228 C ARG A 16 22.398 27.439 20.976 1.00 0.00 C ATOM 229 O ARG A 16 22.892 28.103 20.094 1.00 0.00 O ATOM 230 CB ARG A 16 21.592 25.048 21.059 1.00 0.00 C ATOM 231 CG ARG A 16 21.881 23.669 21.676 1.00 0.00 C ATOM 232 CD ARG A 16 22.163 22.655 20.559 1.00 0.00 C ATOM 233 NE ARG A 16 20.881 21.914 20.371 1.00 0.00 N ATOM 234 CZ ARG A 16 20.234 22.000 19.239 1.00 0.00 C ATOM 235 NH1 ARG A 16 19.406 22.990 19.036 1.00 0.00 N ATOM 236 NH2 ARG A 16 20.419 21.096 18.315 1.00 0.00 N ATOM 0 H ARG A 16 22.705 26.180 23.318 1.00 0.00 H new ATOM 0 HA ARG A 16 23.580 25.736 20.459 1.00 0.00 H new ATOM 0 HB2 ARG A 16 20.731 25.499 21.552 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.333 24.933 20.006 1.00 0.00 H new ATOM 0 HG2 ARG A 16 22.737 23.732 22.348 1.00 0.00 H new ATOM 0 HG3 ARG A 16 21.030 23.341 22.273 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.467 23.156 19.640 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.972 21.979 20.836 1.00 0.00 H new ATOM 0 HE ARG A 16 20.509 21.340 21.127 1.00 0.00 H new ATOM 0 HH11 ARG A 16 19.266 23.694 19.761 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.900 23.059 18.153 1.00 0.00 H new ATOM 0 HH21 ARG A 16 21.067 20.325 18.478 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.915 21.160 17.430 1.00 0.00 H new ATOM 250 N ASP A 17 21.489 27.933 21.779 1.00 0.00 N ATOM 251 CA ASP A 17 21.019 29.353 21.626 1.00 0.00 C ATOM 252 C ASP A 17 21.757 30.300 22.591 1.00 0.00 C ATOM 253 O ASP A 17 21.262 31.360 22.930 1.00 0.00 O ATOM 254 CB ASP A 17 19.529 29.310 21.978 1.00 0.00 C ATOM 255 CG ASP A 17 18.721 28.893 20.753 1.00 0.00 C ATOM 256 OD1 ASP A 17 18.650 27.705 20.493 1.00 0.00 O ATOM 257 OD2 ASP A 17 18.191 29.764 20.090 1.00 0.00 O ATOM 0 H ASP A 17 21.048 27.415 22.539 1.00 0.00 H new ATOM 0 HA ASP A 17 21.209 29.728 20.621 1.00 0.00 H new ATOM 0 HB2 ASP A 17 19.359 28.607 22.794 1.00 0.00 H new ATOM 0 HB3 ASP A 17 19.200 30.289 22.326 1.00 0.00 H new ATOM 262 N HIS A 18 22.931 29.934 23.040 1.00 0.00 N ATOM 263 CA HIS A 18 23.693 30.820 23.984 1.00 0.00 C ATOM 264 C HIS A 18 25.184 30.786 23.626 1.00 0.00 C ATOM 265 O HIS A 18 25.826 31.808 23.502 1.00 0.00 O ATOM 266 CB HIS A 18 23.515 30.255 25.415 1.00 0.00 C ATOM 267 CG HIS A 18 22.238 29.470 25.583 1.00 0.00 C ATOM 268 ND1 HIS A 18 21.961 28.356 24.830 1.00 0.00 N ATOM 269 CD2 HIS A 18 21.189 29.592 26.457 1.00 0.00 C ATOM 270 CE1 HIS A 18 20.792 27.857 25.250 1.00 0.00 C ATOM 271 NE2 HIS A 18 20.274 28.574 26.242 1.00 0.00 N ATOM 0 H HIS A 18 23.398 29.061 22.796 1.00 0.00 H new ATOM 0 HA HIS A 18 23.326 31.844 23.919 1.00 0.00 H new ATOM 0 HB2 HIS A 18 24.363 29.614 25.655 1.00 0.00 H new ATOM 0 HB3 HIS A 18 23.526 31.079 26.129 1.00 0.00 H new ATOM 0 HD2 HIS A 18 21.090 30.367 27.203 1.00 0.00 H new ATOM 0 HE1 HIS A 18 20.326 26.977 24.833 1.00 0.00 H new ATOM 0 HE2 HIS A 18 19.397 28.411 26.736 1.00 0.00 H new ATOM 279 N SER A 19 25.747 29.611 23.475 1.00 0.00 N ATOM 280 CA SER A 19 27.204 29.509 23.141 1.00 0.00 C ATOM 281 C SER A 19 27.392 29.510 21.626 1.00 0.00 C ATOM 282 O SER A 19 26.838 28.677 20.931 1.00 0.00 O ATOM 283 CB SER A 19 27.682 28.169 23.722 1.00 0.00 C ATOM 284 OG SER A 19 26.827 27.763 24.784 1.00 0.00 O ATOM 0 H SER A 19 25.262 28.719 23.568 1.00 0.00 H new ATOM 0 HA SER A 19 27.766 30.348 23.550 1.00 0.00 H new ATOM 0 HB2 SER A 19 27.691 27.408 22.941 1.00 0.00 H new ATOM 0 HB3 SER A 19 28.705 28.266 24.085 1.00 0.00 H new ATOM 0 HG SER A 19 26.808 28.459 25.473 1.00 0.00 H new ATOM 290 N ARG A 20 28.176 30.418 21.102 1.00 0.00 N ATOM 291 CA ARG A 20 28.400 30.445 19.623 1.00 0.00 C ATOM 292 C ARG A 20 29.344 29.302 19.225 1.00 0.00 C ATOM 293 O ARG A 20 30.417 29.523 18.696 1.00 0.00 O ATOM 294 CB ARG A 20 29.042 31.809 19.331 1.00 0.00 C ATOM 295 CG ARG A 20 29.122 32.029 17.812 1.00 0.00 C ATOM 296 CD ARG A 20 30.509 32.573 17.446 1.00 0.00 C ATOM 297 NE ARG A 20 30.394 34.054 17.581 1.00 0.00 N ATOM 298 CZ ARG A 20 31.118 34.835 16.832 1.00 0.00 C ATOM 299 NH1 ARG A 20 30.879 34.902 15.551 1.00 0.00 N ATOM 300 NH2 ARG A 20 32.074 35.543 17.365 1.00 0.00 N ATOM 0 H ARG A 20 28.669 31.138 21.630 1.00 0.00 H new ATOM 0 HA ARG A 20 27.476 30.314 19.059 1.00 0.00 H new ATOM 0 HB2 ARG A 20 28.456 32.604 19.793 1.00 0.00 H new ATOM 0 HB3 ARG A 20 30.040 31.853 19.768 1.00 0.00 H new ATOM 0 HG2 ARG A 20 28.938 31.091 17.288 1.00 0.00 H new ATOM 0 HG3 ARG A 20 28.350 32.729 17.494 1.00 0.00 H new ATOM 0 HD2 ARG A 20 31.276 32.175 18.110 1.00 0.00 H new ATOM 0 HD3 ARG A 20 30.788 32.290 16.431 1.00 0.00 H new ATOM 0 HE ARG A 20 29.748 34.455 18.261 1.00 0.00 H new ATOM 0 HH11 ARG A 20 30.129 34.345 15.142 1.00 0.00 H new ATOM 0 HH12 ARG A 20 31.442 35.512 14.958 1.00 0.00 H new ATOM 0 HH21 ARG A 20 32.254 35.485 18.367 1.00 0.00 H new ATOM 0 HH22 ARG A 20 32.642 36.155 16.780 1.00 0.00 H new ATOM 314 N CYS A 21 28.946 28.087 19.480 1.00 0.00 N ATOM 315 CA CYS A 21 29.797 26.913 19.125 1.00 0.00 C ATOM 316 C CYS A 21 28.903 25.723 18.760 1.00 0.00 C ATOM 317 O CYS A 21 28.972 24.681 19.378 1.00 0.00 O ATOM 318 CB CYS A 21 30.611 26.586 20.382 1.00 0.00 C ATOM 319 SG CYS A 21 31.478 28.059 20.988 1.00 0.00 S ATOM 0 H CYS A 21 28.058 27.853 19.924 1.00 0.00 H new ATOM 0 HA CYS A 21 30.444 27.124 18.273 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.950 26.202 21.159 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.332 25.800 20.159 1.00 0.00 H new ATOM 324 N CYS A 22 28.059 25.881 17.773 1.00 0.00 N ATOM 325 CA CYS A 22 27.139 24.772 17.354 1.00 0.00 C ATOM 326 C CYS A 22 26.472 25.124 16.012 1.00 0.00 C ATOM 327 O CYS A 22 25.977 26.231 15.890 1.00 0.00 O ATOM 328 CB CYS A 22 26.085 24.685 18.467 1.00 0.00 C ATOM 329 SG CYS A 22 25.704 22.946 18.814 1.00 0.00 S ATOM 330 OXT CYS A 22 26.466 24.285 15.129 1.00 0.00 O ATOM 0 H CYS A 22 27.964 26.740 17.231 1.00 0.00 H new ATOM 0 HA CYS A 22 27.665 23.827 17.217 1.00 0.00 H new ATOM 0 HB2 CYS A 22 26.454 25.173 19.369 1.00 0.00 H new ATOM 0 HB3 CYS A 22 25.180 25.213 18.166 1.00 0.00 H new