USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 hydrogens (7 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 1 PCA N :NH3+ 180:sc= -0.671 (180deg=0) USER MOD Set 1.2: A 5 ASN : amide:sc= -0.735 K(o=-1.4,f=-6.7!) USER MOD Single : A 11 SER OG : rot 121:sc= -0.0284 USER MOD Single : A 12 SER OG : rot 180:sc= 0.52 USER MOD Single : A 18 HIS : no HD1:sc= -7.23! C(o=-7.2!,f=-11!) USER MOD Single : A 19 SER OG : rot 50:sc= -0.929 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 30.719 30.573 26.392 1.00 0.00 N HETATM 2 CA PCA A 1 29.529 30.934 27.259 1.00 0.00 C HETATM 3 CB PCA A 1 28.592 31.715 26.322 1.00 0.00 C HETATM 4 CG PCA A 1 29.139 31.522 24.928 1.00 0.00 C HETATM 5 CD PCA A 1 30.390 30.698 25.132 1.00 0.00 C HETATM 6 OE PCA A 1 30.739 29.917 24.277 1.00 0.00 O HETATM 7 C PCA A 1 28.846 29.656 27.762 1.00 0.00 C HETATM 8 O PCA A 1 28.716 29.435 28.950 1.00 0.00 O HETATM 0 H2 PCA A 1 31.178 31.442 26.054 1.00 0.00 H new HETATM 0 HA PCA A 1 29.807 31.515 28.138 1.00 0.00 H new HETATM 0 HB2 PCA A 1 27.570 31.344 26.395 1.00 0.00 H new HETATM 0 HB3 PCA A 1 28.567 32.772 26.588 1.00 0.00 H new HETATM 0 HG2 PCA A 1 28.423 31.007 24.287 1.00 0.00 H new HETATM 0 HG3 PCA A 1 29.364 32.477 24.453 1.00 0.00 H new ATOM 16 N ARG A 2 28.417 28.809 26.860 1.00 0.00 N ATOM 17 CA ARG A 2 27.753 27.540 27.275 1.00 0.00 C ATOM 18 C ARG A 2 28.106 26.428 26.284 1.00 0.00 C ATOM 19 O ARG A 2 28.838 25.512 26.603 1.00 0.00 O ATOM 20 CB ARG A 2 26.249 27.844 27.259 1.00 0.00 C ATOM 21 CG ARG A 2 25.473 26.648 27.823 1.00 0.00 C ATOM 22 CD ARG A 2 24.260 27.148 28.613 1.00 0.00 C ATOM 23 NE ARG A 2 24.692 27.147 30.045 1.00 0.00 N ATOM 24 CZ ARG A 2 25.316 28.183 30.546 1.00 0.00 C ATOM 25 NH1 ARG A 2 24.633 29.215 30.963 1.00 0.00 N ATOM 26 NH2 ARG A 2 26.619 28.178 30.626 1.00 0.00 N ATOM 0 H ARG A 2 28.499 28.944 25.852 1.00 0.00 H new ATOM 0 HA ARG A 2 28.073 27.200 28.260 1.00 0.00 H new ATOM 0 HB2 ARG A 2 26.042 28.736 27.851 1.00 0.00 H new ATOM 0 HB3 ARG A 2 25.922 28.054 26.241 1.00 0.00 H new ATOM 0 HG2 ARG A 2 25.148 25.997 27.011 1.00 0.00 H new ATOM 0 HG3 ARG A 2 26.120 26.054 28.468 1.00 0.00 H new ATOM 0 HD2 ARG A 2 23.966 28.147 28.292 1.00 0.00 H new ATOM 0 HD3 ARG A 2 23.398 26.499 28.462 1.00 0.00 H new ATOM 0 HE ARG A 2 24.500 26.336 30.633 1.00 0.00 H new ATOM 0 HH11 ARG A 2 23.615 29.213 30.898 1.00 0.00 H new ATOM 0 HH12 ARG A 2 25.117 30.023 31.354 1.00 0.00 H new ATOM 0 HH21 ARG A 2 27.147 27.369 30.299 1.00 0.00 H new ATOM 0 HH22 ARG A 2 27.109 28.983 31.016 1.00 0.00 H new ATOM 40 N CYS A 3 27.609 26.505 25.079 1.00 0.00 N ATOM 41 CA CYS A 3 27.939 25.450 24.078 1.00 0.00 C ATOM 42 C CYS A 3 28.747 26.034 22.913 1.00 0.00 C ATOM 43 O CYS A 3 28.839 25.435 21.872 1.00 0.00 O ATOM 44 CB CYS A 3 26.590 24.931 23.577 1.00 0.00 C ATOM 45 SG CYS A 3 25.939 23.705 24.738 1.00 0.00 S ATOM 0 H CYS A 3 26.993 27.247 24.746 1.00 0.00 H new ATOM 0 HA CYS A 3 28.547 24.659 24.517 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.887 25.758 23.474 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.705 24.485 22.589 1.00 0.00 H new ATOM 50 N CYS A 4 29.348 27.185 23.083 1.00 0.00 N ATOM 51 CA CYS A 4 30.156 27.778 21.964 1.00 0.00 C ATOM 52 C CYS A 4 31.648 27.818 22.321 1.00 0.00 C ATOM 53 O CYS A 4 32.452 28.351 21.583 1.00 0.00 O ATOM 54 CB CYS A 4 29.623 29.198 21.791 1.00 0.00 C ATOM 55 SG CYS A 4 28.262 29.248 20.580 1.00 0.00 S ATOM 0 H CYS A 4 29.317 27.739 23.939 1.00 0.00 H new ATOM 0 HA CYS A 4 30.066 27.186 21.053 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.273 29.577 22.751 1.00 0.00 H new ATOM 0 HB3 CYS A 4 30.429 29.854 21.463 1.00 0.00 H new ATOM 60 N ASN A 5 32.027 27.256 23.438 1.00 0.00 N ATOM 61 CA ASN A 5 33.472 27.260 23.832 1.00 0.00 C ATOM 62 C ASN A 5 33.959 25.833 24.065 1.00 0.00 C ATOM 63 O ASN A 5 34.741 25.556 24.954 1.00 0.00 O ATOM 64 CB ASN A 5 33.542 28.065 25.121 1.00 0.00 C ATOM 65 CG ASN A 5 32.585 27.491 26.175 1.00 0.00 C ATOM 66 OD1 ASN A 5 31.490 27.991 26.349 1.00 0.00 O ATOM 67 ND2 ASN A 5 32.949 26.464 26.890 1.00 0.00 N ATOM 0 H ASN A 5 31.400 26.793 24.097 1.00 0.00 H new ATOM 0 HA ASN A 5 34.104 27.691 23.055 1.00 0.00 H new ATOM 0 HB2 ASN A 5 34.562 28.056 25.506 1.00 0.00 H new ATOM 0 HB3 ASN A 5 33.287 29.105 24.920 1.00 0.00 H new ATOM 0 HD21 ASN A 5 32.316 26.082 27.593 1.00 0.00 H new ATOM 0 HD22 ASN A 5 33.867 26.042 26.747 1.00 0.00 H new ATOM 74 N GLY A 6 33.489 24.938 23.263 1.00 0.00 N ATOM 75 CA GLY A 6 33.892 23.501 23.388 1.00 0.00 C ATOM 76 C GLY A 6 33.759 22.811 22.028 1.00 0.00 C ATOM 77 O GLY A 6 33.135 23.328 21.123 1.00 0.00 O ATOM 0 H GLY A 6 32.830 25.132 22.509 1.00 0.00 H new ATOM 0 HA2 GLY A 6 34.920 23.431 23.744 1.00 0.00 H new ATOM 0 HA3 GLY A 6 33.264 22.999 24.125 1.00 0.00 H new ATOM 81 N ARG A 7 34.339 21.646 21.881 1.00 0.00 N ATOM 82 CA ARG A 7 34.262 20.906 20.574 1.00 0.00 C ATOM 83 C ARG A 7 32.901 20.200 20.384 1.00 0.00 C ATOM 84 O ARG A 7 32.831 19.142 19.782 1.00 0.00 O ATOM 85 CB ARG A 7 35.410 19.881 20.615 1.00 0.00 C ATOM 86 CG ARG A 7 35.215 18.903 21.785 1.00 0.00 C ATOM 87 CD ARG A 7 35.655 17.497 21.360 1.00 0.00 C ATOM 88 NE ARG A 7 37.145 17.566 21.246 1.00 0.00 N ATOM 89 CZ ARG A 7 37.792 16.680 20.540 1.00 0.00 C ATOM 90 NH1 ARG A 7 38.098 15.528 21.068 1.00 0.00 N ATOM 91 NH2 ARG A 7 38.133 16.951 19.310 1.00 0.00 N ATOM 0 H ARG A 7 34.867 21.169 22.612 1.00 0.00 H new ATOM 0 HA ARG A 7 34.354 21.593 19.733 1.00 0.00 H new ATOM 0 HB2 ARG A 7 35.448 19.330 19.675 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.364 20.398 20.720 1.00 0.00 H new ATOM 0 HG2 ARG A 7 35.795 19.231 22.647 1.00 0.00 H new ATOM 0 HG3 ARG A 7 34.169 18.891 22.091 1.00 0.00 H new ATOM 0 HD2 ARG A 7 35.351 16.751 22.094 1.00 0.00 H new ATOM 0 HD3 ARG A 7 35.201 17.213 20.411 1.00 0.00 H new ATOM 0 HE ARG A 7 37.657 18.309 21.722 1.00 0.00 H new ATOM 0 HH11 ARG A 7 37.832 15.321 22.031 1.00 0.00 H new ATOM 0 HH12 ARG A 7 38.604 14.833 20.518 1.00 0.00 H new ATOM 0 HH21 ARG A 7 37.894 17.855 18.902 1.00 0.00 H new ATOM 0 HH22 ARG A 7 38.639 16.259 18.757 1.00 0.00 H new ATOM 105 N ARG A 8 31.826 20.765 20.880 1.00 0.00 N ATOM 106 CA ARG A 8 30.486 20.109 20.710 1.00 0.00 C ATOM 107 C ARG A 8 29.495 21.063 20.021 1.00 0.00 C ATOM 108 O ARG A 8 28.987 20.769 18.957 1.00 0.00 O ATOM 109 CB ARG A 8 29.982 19.715 22.123 1.00 0.00 C ATOM 110 CG ARG A 8 30.529 20.660 23.207 1.00 0.00 C ATOM 111 CD ARG A 8 31.743 20.013 23.880 1.00 0.00 C ATOM 112 NE ARG A 8 31.179 19.183 24.982 1.00 0.00 N ATOM 113 CZ ARG A 8 31.316 19.558 26.224 1.00 0.00 C ATOM 114 NH1 ARG A 8 30.744 20.659 26.630 1.00 0.00 N ATOM 115 NH2 ARG A 8 32.023 18.837 27.050 1.00 0.00 N ATOM 0 H ARG A 8 31.816 21.647 21.393 1.00 0.00 H new ATOM 0 HA ARG A 8 30.570 19.226 20.076 1.00 0.00 H new ATOM 0 HB2 ARG A 8 28.892 19.735 22.139 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.285 18.692 22.345 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.811 21.615 22.764 1.00 0.00 H new ATOM 0 HG3 ARG A 8 29.757 20.868 23.947 1.00 0.00 H new ATOM 0 HD2 ARG A 8 32.306 19.402 23.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 32.429 20.767 24.266 1.00 0.00 H new ATOM 0 HE ARG A 8 30.684 18.318 24.764 1.00 0.00 H new ATOM 0 HH11 ARG A 8 30.195 21.219 25.978 1.00 0.00 H new ATOM 0 HH12 ARG A 8 30.846 20.959 27.599 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.469 17.979 26.725 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.130 19.131 28.021 1.00 0.00 H new ATOM 129 N GLY A 9 29.205 22.197 20.617 1.00 0.00 N ATOM 130 CA GLY A 9 28.243 23.148 19.984 1.00 0.00 C ATOM 131 C GLY A 9 26.809 22.720 20.304 1.00 0.00 C ATOM 132 O GLY A 9 26.050 23.446 20.924 1.00 0.00 O ATOM 0 H GLY A 9 29.592 22.501 21.510 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.421 24.159 20.351 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.394 23.169 18.905 1.00 0.00 H new ATOM 136 N CYS A 10 26.442 21.536 19.900 1.00 0.00 N ATOM 137 CA CYS A 10 25.074 21.030 20.172 1.00 0.00 C ATOM 138 C CYS A 10 25.165 19.990 21.284 1.00 0.00 C ATOM 139 O CYS A 10 25.192 18.799 21.049 1.00 0.00 O ATOM 140 CB CYS A 10 24.608 20.396 18.858 1.00 0.00 C ATOM 141 SG CYS A 10 24.994 21.506 17.472 1.00 0.00 S ATOM 0 H CYS A 10 27.042 20.891 19.386 1.00 0.00 H new ATOM 0 HA CYS A 10 24.378 21.805 20.493 1.00 0.00 H new ATOM 0 HB2 CYS A 10 25.099 19.434 18.713 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.536 20.205 18.896 1.00 0.00 H new ATOM 146 N SER A 11 25.242 20.449 22.493 1.00 0.00 N ATOM 147 CA SER A 11 25.369 19.511 23.650 1.00 0.00 C ATOM 148 C SER A 11 23.994 19.018 24.103 1.00 0.00 C ATOM 149 O SER A 11 23.869 17.929 24.624 1.00 0.00 O ATOM 150 CB SER A 11 26.022 20.352 24.749 1.00 0.00 C ATOM 151 OG SER A 11 27.365 20.644 24.375 1.00 0.00 O ATOM 0 H SER A 11 25.223 21.439 22.740 1.00 0.00 H new ATOM 0 HA SER A 11 25.948 18.622 23.400 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.463 21.276 24.898 1.00 0.00 H new ATOM 0 HB3 SER A 11 26.004 19.813 25.696 1.00 0.00 H new ATOM 0 HG SER A 11 27.488 21.615 24.329 1.00 0.00 H new ATOM 157 N SER A 12 22.957 19.784 23.893 1.00 0.00 N ATOM 158 CA SER A 12 21.597 19.321 24.297 1.00 0.00 C ATOM 159 C SER A 12 20.547 19.949 23.372 1.00 0.00 C ATOM 160 O SER A 12 20.791 20.160 22.198 1.00 0.00 O ATOM 161 CB SER A 12 21.440 19.808 25.749 1.00 0.00 C ATOM 162 OG SER A 12 20.124 19.511 26.216 1.00 0.00 O ATOM 0 H SER A 12 22.992 20.707 23.461 1.00 0.00 H new ATOM 0 HA SER A 12 21.467 18.241 24.225 1.00 0.00 H new ATOM 0 HB2 SER A 12 22.180 19.325 26.387 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.623 20.881 25.805 1.00 0.00 H new ATOM 0 HG SER A 12 20.027 19.820 27.141 1.00 0.00 H new ATOM 168 N ARG A 13 19.399 20.285 23.893 1.00 0.00 N ATOM 169 CA ARG A 13 18.350 20.935 23.052 1.00 0.00 C ATOM 170 C ARG A 13 18.409 22.458 23.239 1.00 0.00 C ATOM 171 O ARG A 13 17.797 23.204 22.507 1.00 0.00 O ATOM 172 CB ARG A 13 17.013 20.384 23.564 1.00 0.00 C ATOM 173 CG ARG A 13 16.187 19.840 22.389 1.00 0.00 C ATOM 174 CD ARG A 13 16.293 18.307 22.336 1.00 0.00 C ATOM 175 NE ARG A 13 17.148 18.015 21.150 1.00 0.00 N ATOM 176 CZ ARG A 13 16.666 17.321 20.153 1.00 0.00 C ATOM 177 NH1 ARG A 13 16.050 17.931 19.175 1.00 0.00 N ATOM 178 NH2 ARG A 13 16.797 16.026 20.143 1.00 0.00 N ATOM 0 H ARG A 13 19.140 20.137 24.868 1.00 0.00 H new ATOM 0 HA ARG A 13 18.486 20.729 21.990 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.191 19.592 24.292 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.458 21.170 24.077 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.144 20.137 22.499 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.544 20.270 21.453 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.738 17.911 23.249 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.310 17.848 22.235 1.00 0.00 H new ATOM 0 HE ARG A 13 18.109 18.357 21.117 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.947 18.946 19.191 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.673 17.392 18.395 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.275 15.556 20.912 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.422 15.481 19.366 1.00 0.00 H new ATOM 192 N TRP A 14 19.144 22.915 24.227 1.00 0.00 N ATOM 193 CA TRP A 14 19.253 24.383 24.482 1.00 0.00 C ATOM 194 C TRP A 14 20.373 25.010 23.658 1.00 0.00 C ATOM 195 O TRP A 14 20.366 26.179 23.401 1.00 0.00 O ATOM 196 CB TRP A 14 19.601 24.492 25.966 1.00 0.00 C ATOM 197 CG TRP A 14 19.826 25.929 26.323 1.00 0.00 C ATOM 198 CD1 TRP A 14 18.925 26.705 26.949 1.00 0.00 C ATOM 199 CD2 TRP A 14 20.999 26.764 26.091 1.00 0.00 C ATOM 200 NE1 TRP A 14 19.459 27.969 27.122 1.00 0.00 N ATOM 201 CE2 TRP A 14 20.741 28.053 26.606 1.00 0.00 C ATOM 202 CE3 TRP A 14 22.241 26.531 25.490 1.00 0.00 C ATOM 203 CZ2 TRP A 14 21.688 29.075 26.529 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.194 27.542 25.402 1.00 0.00 C ATOM 205 CH2 TRP A 14 22.925 28.820 25.920 1.00 0.00 C ATOM 0 H TRP A 14 19.675 22.328 24.870 1.00 0.00 H new ATOM 0 HA TRP A 14 18.333 24.901 24.213 1.00 0.00 H new ATOM 0 HB2 TRP A 14 18.794 24.078 26.571 1.00 0.00 H new ATOM 0 HB3 TRP A 14 20.495 23.908 26.185 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.941 26.392 27.266 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.970 28.742 27.573 1.00 0.00 H new ATOM 0 HE3 TRP A 14 22.463 25.553 25.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 21.470 30.052 26.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.146 27.343 24.933 1.00 0.00 H new ATOM 0 HH2 TRP A 14 23.667 29.602 25.849 1.00 0.00 H new ATOM 216 N CYS A 15 21.361 24.281 23.254 1.00 0.00 N ATOM 217 CA CYS A 15 22.451 24.962 22.496 1.00 0.00 C ATOM 218 C CYS A 15 22.093 25.060 21.011 1.00 0.00 C ATOM 219 O CYS A 15 22.796 24.564 20.154 1.00 0.00 O ATOM 220 CB CYS A 15 23.707 24.107 22.697 1.00 0.00 C ATOM 221 SG CYS A 15 23.934 23.746 24.461 1.00 0.00 S ATOM 0 H CYS A 15 21.470 23.278 23.404 1.00 0.00 H new ATOM 0 HA CYS A 15 22.606 25.981 22.851 1.00 0.00 H new ATOM 0 HB2 CYS A 15 23.618 23.177 22.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 24.580 24.631 22.309 1.00 0.00 H new ATOM 226 N ARG A 16 21.003 25.723 20.720 1.00 0.00 N ATOM 227 CA ARG A 16 20.562 25.902 19.302 1.00 0.00 C ATOM 228 C ARG A 16 20.144 27.365 19.075 1.00 0.00 C ATOM 229 O ARG A 16 20.682 28.042 18.224 1.00 0.00 O ATOM 230 CB ARG A 16 19.353 24.969 19.105 1.00 0.00 C ATOM 231 CG ARG A 16 19.536 23.653 19.878 1.00 0.00 C ATOM 232 CD ARG A 16 18.383 22.696 19.530 1.00 0.00 C ATOM 233 NE ARG A 16 18.992 21.600 18.713 1.00 0.00 N ATOM 234 CZ ARG A 16 19.422 21.842 17.497 1.00 0.00 C ATOM 235 NH1 ARG A 16 18.638 22.421 16.627 1.00 0.00 N ATOM 236 NH2 ARG A 16 20.642 21.505 17.165 1.00 0.00 N ATOM 0 H ARG A 16 20.391 26.154 21.413 1.00 0.00 H new ATOM 0 HA ARG A 16 21.360 25.666 18.598 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.445 25.469 19.443 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.224 24.756 18.044 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.492 23.197 19.622 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.552 23.847 20.951 1.00 0.00 H new ATOM 0 HD2 ARG A 16 17.919 22.299 20.433 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.602 23.212 18.971 1.00 0.00 H new ATOM 0 HE ARG A 16 19.073 20.661 19.103 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.689 22.686 16.892 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.974 22.608 15.682 1.00 0.00 H new ATOM 0 HH21 ARG A 16 21.252 21.057 17.849 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.983 21.690 16.222 1.00 0.00 H new ATOM 250 N ASP A 17 19.182 27.849 19.835 1.00 0.00 N ATOM 251 CA ASP A 17 18.712 29.267 19.666 1.00 0.00 C ATOM 252 C ASP A 17 19.426 30.229 20.641 1.00 0.00 C ATOM 253 O ASP A 17 18.909 31.279 20.976 1.00 0.00 O ATOM 254 CB ASP A 17 17.210 29.221 19.965 1.00 0.00 C ATOM 255 CG ASP A 17 16.445 28.838 18.704 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.702 29.432 17.670 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.618 27.945 18.789 1.00 0.00 O ATOM 0 H ASP A 17 18.703 27.322 20.565 1.00 0.00 H new ATOM 0 HA ASP A 17 18.931 29.640 18.666 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.009 28.499 20.757 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.872 30.192 20.326 1.00 0.00 H new ATOM 262 N HIS A 18 20.604 29.884 21.094 1.00 0.00 N ATOM 263 CA HIS A 18 21.352 30.782 22.036 1.00 0.00 C ATOM 264 C HIS A 18 22.842 30.739 21.689 1.00 0.00 C ATOM 265 O HIS A 18 23.469 31.754 21.460 1.00 0.00 O ATOM 266 CB HIS A 18 21.152 30.243 23.472 1.00 0.00 C ATOM 267 CG HIS A 18 19.856 29.485 23.633 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.564 28.360 22.895 1.00 0.00 N ATOM 269 CD2 HIS A 18 18.796 29.647 24.483 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.380 27.891 23.307 1.00 0.00 C ATOM 271 NE2 HIS A 18 17.860 28.641 24.274 1.00 0.00 N ATOM 0 H HIS A 18 21.085 29.017 20.853 1.00 0.00 H new ATOM 0 HA HIS A 18 20.988 31.807 21.958 1.00 0.00 H new ATOM 0 HB2 HIS A 18 21.985 29.589 23.730 1.00 0.00 H new ATOM 0 HB3 HIS A 18 21.171 31.076 24.175 1.00 0.00 H new ATOM 0 HD2 HIS A 18 18.701 30.440 25.210 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.904 27.010 22.903 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.971 28.508 24.756 1.00 0.00 H new ATOM 279 N SER A 19 23.407 29.559 21.644 1.00 0.00 N ATOM 280 CA SER A 19 24.849 29.427 21.308 1.00 0.00 C ATOM 281 C SER A 19 24.996 29.310 19.790 1.00 0.00 C ATOM 282 O SER A 19 24.707 28.276 19.212 1.00 0.00 O ATOM 283 CB SER A 19 25.311 28.143 22.011 1.00 0.00 C ATOM 284 OG SER A 19 24.289 27.150 21.933 1.00 0.00 O ATOM 0 H SER A 19 22.925 28.679 21.827 1.00 0.00 H new ATOM 0 HA SER A 19 25.444 30.282 21.628 1.00 0.00 H new ATOM 0 HB2 SER A 19 26.225 27.773 21.547 1.00 0.00 H new ATOM 0 HB3 SER A 19 25.546 28.354 23.054 1.00 0.00 H new ATOM 0 HG SER A 19 23.983 27.068 21.006 1.00 0.00 H new ATOM 290 N ARG A 20 25.417 30.368 19.142 1.00 0.00 N ATOM 291 CA ARG A 20 25.564 30.336 17.652 1.00 0.00 C ATOM 292 C ARG A 20 26.724 29.418 17.233 1.00 0.00 C ATOM 293 O ARG A 20 27.659 29.838 16.578 1.00 0.00 O ATOM 294 CB ARG A 20 25.821 31.792 17.221 1.00 0.00 C ATOM 295 CG ARG A 20 27.015 32.386 17.985 1.00 0.00 C ATOM 296 CD ARG A 20 27.723 33.424 17.105 1.00 0.00 C ATOM 297 NE ARG A 20 29.144 32.974 17.044 1.00 0.00 N ATOM 298 CZ ARG A 20 30.100 33.777 17.424 1.00 0.00 C ATOM 299 NH1 ARG A 20 30.091 34.265 18.635 1.00 0.00 N ATOM 300 NH2 ARG A 20 31.056 34.092 16.592 1.00 0.00 N ATOM 0 H ARG A 20 25.666 31.255 19.581 1.00 0.00 H new ATOM 0 HA ARG A 20 24.671 29.935 17.172 1.00 0.00 H new ATOM 0 HB2 ARG A 20 26.015 31.830 16.149 1.00 0.00 H new ATOM 0 HB3 ARG A 20 24.930 32.393 17.405 1.00 0.00 H new ATOM 0 HG2 ARG A 20 26.673 32.851 18.910 1.00 0.00 H new ATOM 0 HG3 ARG A 20 27.711 31.595 18.264 1.00 0.00 H new ATOM 0 HD2 ARG A 20 27.279 33.466 16.110 1.00 0.00 H new ATOM 0 HD3 ARG A 20 27.644 34.424 17.532 1.00 0.00 H new ATOM 0 HE ARG A 20 29.368 32.038 16.705 1.00 0.00 H new ATOM 0 HH11 ARG A 20 29.339 34.018 19.279 1.00 0.00 H new ATOM 0 HH12 ARG A 20 30.836 34.893 18.937 1.00 0.00 H new ATOM 0 HH21 ARG A 20 31.055 33.711 15.646 1.00 0.00 H new ATOM 0 HH22 ARG A 20 31.804 34.720 16.888 1.00 0.00 H new ATOM 314 N CYS A 21 26.655 28.167 17.597 1.00 0.00 N ATOM 315 CA CYS A 21 27.724 27.202 17.209 1.00 0.00 C ATOM 316 C CYS A 21 27.126 25.795 17.105 1.00 0.00 C ATOM 317 O CYS A 21 27.640 24.844 17.665 1.00 0.00 O ATOM 318 CB CYS A 21 28.792 27.280 18.315 1.00 0.00 C ATOM 319 SG CYS A 21 28.001 27.343 19.951 1.00 0.00 S ATOM 0 H CYS A 21 25.897 27.768 18.151 1.00 0.00 H new ATOM 0 HA CYS A 21 28.164 27.437 16.240 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.451 26.414 18.255 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.413 28.164 18.169 1.00 0.00 H new ATOM 324 N CYS A 22 26.032 25.663 16.394 1.00 0.00 N ATOM 325 CA CYS A 22 25.375 24.325 16.241 1.00 0.00 C ATOM 326 C CYS A 22 24.991 24.098 14.772 1.00 0.00 C ATOM 327 O CYS A 22 24.227 24.889 14.244 1.00 0.00 O ATOM 328 CB CYS A 22 24.127 24.398 17.128 1.00 0.00 C ATOM 329 SG CYS A 22 23.404 22.747 17.331 1.00 0.00 S ATOM 330 OXT CYS A 22 25.475 23.145 14.194 1.00 0.00 O ATOM 0 H CYS A 22 25.563 26.429 15.910 1.00 0.00 H new ATOM 0 HA CYS A 22 26.027 23.500 16.528 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.388 24.811 18.102 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.395 25.071 16.683 1.00 0.00 H new TER 335 CYS A 22