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= -0.296 K(o=-0.3,f=-2.5!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0177 USER MOD Single : A 18 HIS : no HD1:sc= -10.2! C(o=-10!,f=-13!) USER MOD Single : A 19 SER OG : rot 71:sc= 0.252 USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 28.362 24.890 25.844 1.00 0.00 N ATOM 41 CA CYS A 3 28.716 23.814 24.860 1.00 0.00 C ATOM 42 C CYS A 3 29.275 24.411 23.562 1.00 0.00 C ATOM 43 O CYS A 3 29.106 23.850 22.497 1.00 0.00 O ATOM 44 CB CYS A 3 27.409 23.074 24.573 1.00 0.00 C ATOM 45 SG CYS A 3 26.995 21.987 25.961 1.00 0.00 S ATOM 0 HA CYS A 3 29.486 23.154 25.261 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.604 23.791 24.409 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.506 22.489 23.659 1.00 0.00 H new ATOM 50 N CYS A 4 29.943 25.530 23.634 1.00 0.00 N ATOM 51 CA CYS A 4 30.513 26.137 22.386 1.00 0.00 C ATOM 52 C CYS A 4 31.872 26.789 22.668 1.00 0.00 C ATOM 53 O CYS A 4 32.353 27.592 21.895 1.00 0.00 O ATOM 54 CB CYS A 4 29.490 27.187 21.952 1.00 0.00 C ATOM 55 SG CYS A 4 28.216 26.417 20.917 1.00 0.00 S ATOM 0 H CYS A 4 30.121 26.050 24.493 1.00 0.00 H new ATOM 0 HA CYS A 4 30.685 25.389 21.612 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.031 27.644 22.829 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.987 27.985 21.399 1.00 0.00 H new ATOM 60 N ASN A 5 32.495 26.438 23.762 1.00 0.00 N ATOM 61 CA ASN A 5 33.830 27.015 24.096 1.00 0.00 C ATOM 62 C ASN A 5 34.766 25.881 24.515 1.00 0.00 C ATOM 63 O ASN A 5 35.658 26.051 25.325 1.00 0.00 O ATOM 64 CB ASN A 5 33.569 27.975 25.264 1.00 0.00 C ATOM 65 CG ASN A 5 34.297 29.307 25.030 1.00 0.00 C ATOM 66 OD1 ASN A 5 34.636 29.650 23.914 1.00 0.00 O ATOM 67 ND2 ASN A 5 34.566 30.069 26.049 1.00 0.00 N ATOM 0 H ASN A 5 32.133 25.771 24.444 1.00 0.00 H new ATOM 0 HA ASN A 5 34.297 27.534 23.259 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.498 28.151 25.367 1.00 0.00 H new ATOM 0 HB3 ASN A 5 33.909 27.525 26.197 1.00 0.00 H new ATOM 0 HD21 ASN A 5 35.060 30.951 25.910 1.00 0.00 H new ATOM 0 HD22 ASN A 5 34.283 29.785 26.987 1.00 0.00 H new ATOM 74 N GLY A 6 34.558 24.716 23.965 1.00 0.00 N ATOM 75 CA GLY A 6 35.422 23.551 24.327 1.00 0.00 C ATOM 76 C GLY A 6 36.017 22.927 23.065 1.00 0.00 C ATOM 77 O GLY A 6 36.875 23.509 22.430 1.00 0.00 O ATOM 0 H GLY A 6 33.828 24.518 23.281 1.00 0.00 H new ATOM 0 HA2 GLY A 6 36.221 23.874 24.994 1.00 0.00 H new ATOM 0 HA3 GLY A 6 34.836 22.808 24.868 1.00 0.00 H new ATOM 81 N ARG A 7 35.576 21.747 22.701 1.00 0.00 N ATOM 82 CA ARG A 7 36.125 21.080 21.477 1.00 0.00 C ATOM 83 C ARG A 7 34.987 20.538 20.595 1.00 0.00 C ATOM 84 O ARG A 7 34.921 20.824 19.412 1.00 0.00 O ATOM 85 CB ARG A 7 36.995 19.927 21.999 1.00 0.00 C ATOM 86 CG ARG A 7 38.171 20.485 22.816 1.00 0.00 C ATOM 87 CD ARG A 7 39.466 19.735 22.465 1.00 0.00 C ATOM 88 NE ARG A 7 39.481 18.537 23.355 1.00 0.00 N ATOM 89 CZ ARG A 7 40.515 18.299 24.119 1.00 0.00 C ATOM 90 NH1 ARG A 7 41.512 17.592 23.660 1.00 0.00 N ATOM 91 NH2 ARG A 7 40.550 18.779 25.334 1.00 0.00 N ATOM 0 H ARG A 7 34.860 21.217 23.198 1.00 0.00 H new ATOM 0 HA ARG A 7 36.695 21.775 20.861 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.396 19.259 22.618 1.00 0.00 H new ATOM 0 HB3 ARG A 7 37.370 19.336 21.163 1.00 0.00 H new ATOM 0 HG2 ARG A 7 38.292 21.549 22.612 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.962 20.386 23.881 1.00 0.00 H new ATOM 0 HD2 ARG A 7 39.480 19.445 21.414 1.00 0.00 H new ATOM 0 HD3 ARG A 7 40.342 20.362 22.634 1.00 0.00 H new ATOM 0 HE ARG A 7 38.683 17.902 23.367 1.00 0.00 H new ATOM 0 HH11 ARG A 7 41.483 17.227 22.708 1.00 0.00 H new ATOM 0 HH12 ARG A 7 42.320 17.405 24.253 1.00 0.00 H new ATOM 0 HH21 ARG A 7 39.772 19.338 25.684 1.00 0.00 H new ATOM 0 HH22 ARG A 7 41.355 18.595 25.932 1.00 0.00 H new ATOM 105 N ARG A 8 34.093 19.754 21.149 1.00 0.00 N ATOM 106 CA ARG A 8 32.974 19.198 20.320 1.00 0.00 C ATOM 107 C ARG A 8 31.747 20.121 20.370 1.00 0.00 C ATOM 108 O ARG A 8 31.412 20.764 19.393 1.00 0.00 O ATOM 109 CB ARG A 8 32.655 17.819 20.923 1.00 0.00 C ATOM 110 CG ARG A 8 31.738 17.038 19.975 1.00 0.00 C ATOM 111 CD ARG A 8 32.506 15.847 19.392 1.00 0.00 C ATOM 112 NE ARG A 8 32.921 16.272 18.021 1.00 0.00 N ATOM 113 CZ ARG A 8 34.078 16.840 17.834 1.00 0.00 C ATOM 114 NH1 ARG A 8 35.174 16.195 18.122 1.00 0.00 N ATOM 115 NH2 ARG A 8 34.132 18.053 17.362 1.00 0.00 N ATOM 0 H ARG A 8 34.088 19.476 22.130 1.00 0.00 H new ATOM 0 HA ARG A 8 33.253 19.117 19.269 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.577 17.263 21.091 1.00 0.00 H new ATOM 0 HB3 ARG A 8 32.173 17.939 21.893 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.855 16.689 20.511 1.00 0.00 H new ATOM 0 HG3 ARG A 8 31.388 17.687 19.173 1.00 0.00 H new ATOM 0 HD2 ARG A 8 33.373 15.601 20.006 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.879 14.956 19.354 1.00 0.00 H new ATOM 0 HE ARG A 8 32.297 16.117 17.230 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.125 15.246 18.493 1.00 0.00 H new ATOM 0 HH12 ARG A 8 36.081 16.639 17.976 1.00 0.00 H new ATOM 0 HH21 ARG A 8 33.271 18.553 17.141 1.00 0.00 H new ATOM 0 HH22 ARG A 8 35.035 18.503 17.214 1.00 0.00 H new ATOM 129 N GLY A 9 31.069 20.189 21.491 1.00 0.00 N ATOM 130 CA GLY A 9 29.861 21.064 21.590 1.00 0.00 C ATOM 131 C GLY A 9 28.627 20.213 21.922 1.00 0.00 C ATOM 132 O GLY A 9 27.826 20.572 22.765 1.00 0.00 O ATOM 0 H GLY A 9 31.301 19.676 22.341 1.00 0.00 H new ATOM 0 HA2 GLY A 9 30.011 21.820 22.361 1.00 0.00 H new ATOM 0 HA3 GLY A 9 29.706 21.594 20.650 1.00 0.00 H new ATOM 136 N CYS A 10 28.466 19.089 21.265 1.00 0.00 N ATOM 137 CA CYS A 10 27.285 18.207 21.540 1.00 0.00 C ATOM 138 C CYS A 10 27.640 17.242 22.656 1.00 0.00 C ATOM 139 O CYS A 10 27.877 16.067 22.440 1.00 0.00 O ATOM 140 CB CYS A 10 27.010 17.452 20.238 1.00 0.00 C ATOM 141 SG CYS A 10 26.681 18.643 18.913 1.00 0.00 S ATOM 0 H CYS A 10 29.103 18.743 20.548 1.00 0.00 H new ATOM 0 HA CYS A 10 26.406 18.772 21.852 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.866 16.829 19.978 1.00 0.00 H new ATOM 0 HB3 CYS A 10 26.157 16.786 20.364 1.00 0.00 H new ATOM 146 N SER A 11 27.696 17.754 23.843 1.00 0.00 N ATOM 147 CA SER A 11 28.064 16.913 25.021 1.00 0.00 C ATOM 148 C SER A 11 26.820 16.212 25.576 1.00 0.00 C ATOM 149 O SER A 11 26.858 15.047 25.926 1.00 0.00 O ATOM 150 CB SER A 11 28.637 17.901 26.056 1.00 0.00 C ATOM 151 OG SER A 11 29.313 17.176 27.083 1.00 0.00 O ATOM 0 H SER A 11 27.501 18.732 24.059 1.00 0.00 H new ATOM 0 HA SER A 11 28.781 16.133 24.765 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.326 18.593 25.571 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.834 18.499 26.487 1.00 0.00 H new ATOM 0 HG SER A 11 29.679 17.804 27.740 1.00 0.00 H new ATOM 157 N SER A 12 25.718 16.905 25.645 1.00 0.00 N ATOM 158 CA SER A 12 24.467 16.281 26.169 1.00 0.00 C ATOM 159 C SER A 12 23.272 16.673 25.284 1.00 0.00 C ATOM 160 O SER A 12 23.408 16.849 24.089 1.00 0.00 O ATOM 161 CB SER A 12 24.320 16.882 27.578 1.00 0.00 C ATOM 162 OG SER A 12 25.547 16.741 28.303 1.00 0.00 O ATOM 0 H SER A 12 25.628 17.880 25.360 1.00 0.00 H new ATOM 0 HA SER A 12 24.503 15.192 26.180 1.00 0.00 H new ATOM 0 HB2 SER A 12 24.050 17.936 27.506 1.00 0.00 H new ATOM 0 HB3 SER A 12 23.513 16.382 28.113 1.00 0.00 H new ATOM 0 HG SER A 12 25.445 17.128 29.198 1.00 0.00 H new ATOM 168 N ARG A 13 22.111 16.860 25.857 1.00 0.00 N ATOM 169 CA ARG A 13 20.931 17.280 25.041 1.00 0.00 C ATOM 170 C ARG A 13 20.690 18.788 25.207 1.00 0.00 C ATOM 171 O ARG A 13 19.797 19.358 24.614 1.00 0.00 O ATOM 172 CB ARG A 13 19.745 16.491 25.597 1.00 0.00 C ATOM 173 CG ARG A 13 19.197 15.557 24.517 1.00 0.00 C ATOM 174 CD ARG A 13 18.319 16.343 23.540 1.00 0.00 C ATOM 175 NE ARG A 13 16.923 16.098 23.986 1.00 0.00 N ATOM 176 CZ ARG A 13 16.056 15.564 23.169 1.00 0.00 C ATOM 177 NH1 ARG A 13 16.326 14.428 22.579 1.00 0.00 N ATOM 178 NH2 ARG A 13 14.926 16.172 22.947 1.00 0.00 N ATOM 0 H ARG A 13 21.928 16.740 26.853 1.00 0.00 H new ATOM 0 HA ARG A 13 21.080 17.087 23.979 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.056 15.913 26.468 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.965 17.175 25.930 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.020 15.086 23.980 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.617 14.757 24.977 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.559 17.406 23.563 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.470 16.004 22.515 1.00 0.00 H new ATOM 0 HE ARG A 13 16.641 16.348 24.934 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.214 13.959 22.757 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.648 14.011 21.941 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.724 17.058 23.410 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.243 15.762 22.310 1.00 0.00 H new ATOM 192 N TRP A 14 21.490 19.418 26.024 1.00 0.00 N ATOM 193 CA TRP A 14 21.370 20.881 26.286 1.00 0.00 C ATOM 194 C TRP A 14 22.191 21.682 25.284 1.00 0.00 C ATOM 195 O TRP A 14 22.004 22.850 25.127 1.00 0.00 O ATOM 196 CB TRP A 14 21.978 21.040 27.677 1.00 0.00 C ATOM 197 CG TRP A 14 22.048 22.482 28.043 1.00 0.00 C ATOM 198 CD1 TRP A 14 21.191 23.094 28.869 1.00 0.00 C ATOM 199 CD2 TRP A 14 23.005 23.496 27.625 1.00 0.00 C ATOM 200 NE1 TRP A 14 21.553 24.424 28.993 1.00 0.00 N ATOM 201 CE2 TRP A 14 22.668 24.716 28.239 1.00 0.00 C ATOM 202 CE3 TRP A 14 24.119 23.478 26.777 1.00 0.00 C ATOM 203 CZ2 TRP A 14 23.417 25.872 28.022 1.00 0.00 C ATOM 204 CZ3 TRP A 14 24.865 24.624 26.560 1.00 0.00 C ATOM 205 CH2 TRP A 14 24.524 25.825 27.177 1.00 0.00 C ATOM 0 H TRP A 14 22.246 18.964 26.537 1.00 0.00 H new ATOM 0 HA TRP A 14 20.342 21.235 26.208 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.377 20.500 28.409 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.976 20.602 27.698 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.351 22.625 29.360 1.00 0.00 H new ATOM 0 HE1 TRP A 14 21.056 25.103 29.570 1.00 0.00 H new ATOM 0 HE3 TRP A 14 24.400 22.558 26.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 23.141 26.797 28.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 25.722 24.586 25.904 1.00 0.00 H new ATOM 0 HH2 TRP A 14 25.113 26.713 27.002 1.00 0.00 H new ATOM 216 N CYS A 15 23.120 21.097 24.622 1.00 0.00 N ATOM 217 CA CYS A 15 23.930 21.925 23.684 1.00 0.00 C ATOM 218 C CYS A 15 23.243 22.015 22.313 1.00 0.00 C ATOM 219 O CYS A 15 23.790 21.605 21.310 1.00 0.00 O ATOM 220 CB CYS A 15 25.282 21.212 23.556 1.00 0.00 C ATOM 221 SG CYS A 15 25.806 20.555 25.164 1.00 0.00 S ATOM 0 H CYS A 15 23.362 20.108 24.675 1.00 0.00 H new ATOM 0 HA CYS A 15 24.046 22.945 24.051 1.00 0.00 H new ATOM 0 HB2 CYS A 15 25.205 20.401 22.832 1.00 0.00 H new ATOM 0 HB3 CYS A 15 26.032 21.907 23.178 1.00 0.00 H new ATOM 226 N ARG A 16 22.054 22.567 22.280 1.00 0.00 N ATOM 227 CA ARG A 16 21.300 22.720 20.991 1.00 0.00 C ATOM 228 C ARG A 16 20.521 24.044 21.014 1.00 0.00 C ATOM 229 O ARG A 16 20.645 24.863 20.120 1.00 0.00 O ATOM 230 CB ARG A 16 20.310 21.550 20.917 1.00 0.00 C ATOM 231 CG ARG A 16 20.855 20.312 21.637 1.00 0.00 C ATOM 232 CD ARG A 16 20.062 19.081 21.196 1.00 0.00 C ATOM 233 NE ARG A 16 18.626 19.421 21.459 1.00 0.00 N ATOM 234 CZ ARG A 16 17.884 19.947 20.515 1.00 0.00 C ATOM 235 NH1 ARG A 16 17.809 19.356 19.357 1.00 0.00 N ATOM 236 NH2 ARG A 16 17.236 21.066 20.725 1.00 0.00 N ATOM 0 H ARG A 16 21.566 22.923 23.102 1.00 0.00 H new ATOM 0 HA ARG A 16 21.974 22.723 20.135 1.00 0.00 H new ATOM 0 HB2 ARG A 16 19.361 21.845 21.365 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.108 21.307 19.874 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.912 20.179 21.407 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.777 20.441 22.717 1.00 0.00 H new ATOM 0 HD2 ARG A 16 20.228 18.863 20.141 1.00 0.00 H new ATOM 0 HD3 ARG A 16 20.366 18.196 21.756 1.00 0.00 H new ATOM 0 HE ARG A 16 18.223 19.242 22.379 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.325 18.492 19.191 1.00 0.00 H new ATOM 0 HH12 ARG A 16 17.234 19.757 18.616 1.00 0.00 H new ATOM 0 HH21 ARG A 16 17.307 21.535 21.628 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.661 21.469 19.985 1.00 0.00 H new ATOM 250 N ASP A 17 19.717 24.244 22.044 1.00 0.00 N ATOM 251 CA ASP A 17 18.893 25.496 22.168 1.00 0.00 C ATOM 252 C ASP A 17 19.662 26.609 22.896 1.00 0.00 C ATOM 253 O ASP A 17 19.070 27.540 23.407 1.00 0.00 O ATOM 254 CB ASP A 17 17.684 25.074 23.018 1.00 0.00 C ATOM 255 CG ASP A 17 17.046 23.816 22.416 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.229 23.952 21.525 1.00 0.00 O ATOM 257 OD2 ASP A 17 17.390 22.727 22.861 1.00 0.00 O ATOM 0 H ASP A 17 19.598 23.583 22.811 1.00 0.00 H new ATOM 0 HA ASP A 17 18.622 25.892 21.190 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.998 24.880 24.044 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.953 25.882 23.056 1.00 0.00 H new ATOM 262 N HIS A 18 20.965 26.519 22.955 1.00 0.00 N ATOM 263 CA HIS A 18 21.762 27.565 23.672 1.00 0.00 C ATOM 264 C HIS A 18 23.124 27.728 22.994 1.00 0.00 C ATOM 265 O HIS A 18 23.452 28.778 22.476 1.00 0.00 O ATOM 266 CB HIS A 18 21.966 27.062 25.125 1.00 0.00 C ATOM 267 CG HIS A 18 20.946 26.024 25.536 1.00 0.00 C ATOM 268 ND1 HIS A 18 20.745 24.852 24.844 1.00 0.00 N ATOM 269 CD2 HIS A 18 20.084 25.973 26.585 1.00 0.00 C ATOM 270 CE1 HIS A 18 19.792 24.158 25.482 1.00 0.00 C ATOM 271 NE2 HIS A 18 19.348 24.797 26.553 1.00 0.00 N ATOM 0 H HIS A 18 21.514 25.767 22.538 1.00 0.00 H new ATOM 0 HA HIS A 18 21.248 28.526 23.656 1.00 0.00 H new ATOM 0 HB2 HIS A 18 22.966 26.639 25.221 1.00 0.00 H new ATOM 0 HB3 HIS A 18 21.911 27.909 25.809 1.00 0.00 H new ATOM 0 HD2 HIS A 18 19.985 26.740 27.338 1.00 0.00 H new ATOM 0 HE1 HIS A 18 19.430 23.193 25.161 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.627 24.493 27.207 1.00 0.00 H new ATOM 279 N SER A 19 23.915 26.687 22.987 1.00 0.00 N ATOM 280 CA SER A 19 25.256 26.774 22.327 1.00 0.00 C ATOM 281 C SER A 19 25.126 26.377 20.851 1.00 0.00 C ATOM 282 O SER A 19 24.784 25.251 20.535 1.00 0.00 O ATOM 283 CB SER A 19 26.155 25.788 23.085 1.00 0.00 C ATOM 284 OG SER A 19 26.119 26.063 24.484 1.00 0.00 O ATOM 0 H SER A 19 23.694 25.784 23.407 1.00 0.00 H new ATOM 0 HA SER A 19 25.670 27.782 22.356 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.824 24.766 22.899 1.00 0.00 H new ATOM 0 HB3 SER A 19 27.179 25.863 22.719 1.00 0.00 H new ATOM 0 HG SER A 19 25.244 25.809 24.845 1.00 0.00 H new ATOM 290 N ARG A 20 25.384 27.294 19.952 1.00 0.00 N ATOM 291 CA ARG A 20 25.266 26.983 18.492 1.00 0.00 C ATOM 292 C ARG A 20 26.390 26.033 18.047 1.00 0.00 C ATOM 293 O ARG A 20 27.237 26.379 17.243 1.00 0.00 O ATOM 294 CB ARG A 20 25.384 28.338 17.776 1.00 0.00 C ATOM 295 CG ARG A 20 24.289 29.293 18.268 1.00 0.00 C ATOM 296 CD ARG A 20 23.260 29.511 17.159 1.00 0.00 C ATOM 297 NE ARG A 20 21.945 29.586 17.867 1.00 0.00 N ATOM 298 CZ ARG A 20 20.914 28.921 17.417 1.00 0.00 C ATOM 299 NH1 ARG A 20 20.163 29.442 16.491 1.00 0.00 N ATOM 300 NH2 ARG A 20 20.635 27.744 17.906 1.00 0.00 N ATOM 0 H ARG A 20 25.672 28.249 20.166 1.00 0.00 H new ATOM 0 HA ARG A 20 24.326 26.483 18.259 1.00 0.00 H new ATOM 0 HB2 ARG A 20 26.366 28.772 17.963 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.297 28.197 16.699 1.00 0.00 H new ATOM 0 HG2 ARG A 20 23.803 28.880 19.152 1.00 0.00 H new ATOM 0 HG3 ARG A 20 24.729 30.246 18.562 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.464 30.427 16.605 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.275 28.693 16.439 1.00 0.00 H new ATOM 0 HE ARG A 20 21.852 30.159 18.706 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.380 30.367 16.119 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.357 28.926 16.137 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.221 27.344 18.639 1.00 0.00 H new ATOM 0 HH22 ARG A 20 19.831 27.224 17.556 1.00 0.00 H new ATOM 314 N CYS A 21 26.397 24.827 18.561 1.00 0.00 N ATOM 315 CA CYS A 21 27.454 23.839 18.172 1.00 0.00 C ATOM 316 C CYS A 21 26.835 22.438 18.068 1.00 0.00 C ATOM 317 O CYS A 21 27.342 21.481 18.620 1.00 0.00 O ATOM 318 CB CYS A 21 28.500 23.884 19.292 1.00 0.00 C ATOM 319 SG CYS A 21 29.226 25.541 19.404 1.00 0.00 S ATOM 0 H CYS A 21 25.714 24.482 19.236 1.00 0.00 H new ATOM 0 HA CYS A 21 27.901 24.073 17.206 1.00 0.00 H new ATOM 0 HB2 CYS A 21 28.038 23.617 20.242 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.281 23.149 19.100 1.00 0.00 H new ATOM 324 N CYS A 22 25.733 22.323 17.364 1.00 0.00 N ATOM 325 CA CYS A 22 25.054 20.995 17.205 1.00 0.00 C ATOM 326 C CYS A 22 23.947 21.103 16.142 1.00 0.00 C ATOM 327 O CYS A 22 23.832 20.197 15.334 1.00 0.00 O ATOM 328 CB CYS A 22 24.455 20.670 18.586 1.00 0.00 C ATOM 329 SG CYS A 22 24.679 18.909 18.965 1.00 0.00 S ATOM 330 OXT CYS A 22 23.227 22.087 16.157 1.00 0.00 O ATOM 0 H CYS A 22 25.271 23.098 16.889 1.00 0.00 H new ATOM 0 HA CYS A 22 25.741 20.215 16.878 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.936 21.279 19.352 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.394 20.921 18.599 1.00 0.00 H new