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 Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.649 K(o=-0.65,f=-1.9!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.533 USER MOD Single : A 18 HIS : no HD1:sc= -8.35! C(o=-8.3!,f=-11!) USER MOD Single : A 19 SER OG : rot 45:sc= -1.28 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 32.368 33.028 29.250 1.00 0.00 N HETATM 2 CA PCA A 1 31.882 32.316 27.999 1.00 0.00 C HETATM 3 CB PCA A 1 33.137 32.130 27.130 1.00 0.00 C HETATM 4 CG PCA A 1 34.302 32.615 27.960 1.00 0.00 C HETATM 5 CD PCA A 1 33.674 33.078 29.254 1.00 0.00 C HETATM 6 OE PCA A 1 34.344 33.204 30.259 1.00 0.00 O HETATM 7 C PCA A 1 31.290 30.954 28.384 1.00 0.00 C HETATM 8 O PCA A 1 31.596 30.422 29.434 1.00 0.00 O HETATM 0 H2 PCA A 1 32.770 33.951 28.990 1.00 0.00 H new HETATM 0 HA PCA A 1 31.107 32.874 27.473 1.00 0.00 H new HETATM 0 HB2 PCA A 1 33.266 31.084 26.852 1.00 0.00 H new HETATM 0 HB3 PCA A 1 33.056 32.698 26.203 1.00 0.00 H new HETATM 0 HG2 PCA A 1 35.026 31.819 28.132 1.00 0.00 H new HETATM 0 HG3 PCA A 1 34.833 33.427 27.463 1.00 0.00 H new ATOM 16 N ARG A 2 30.448 30.388 27.554 1.00 0.00 N ATOM 17 CA ARG A 2 29.844 29.060 27.890 1.00 0.00 C ATOM 18 C ARG A 2 30.235 28.003 26.836 1.00 0.00 C ATOM 19 O ARG A 2 31.336 27.490 26.857 1.00 0.00 O ATOM 20 CB ARG A 2 28.328 29.302 27.923 1.00 0.00 C ATOM 21 CG ARG A 2 27.609 28.024 28.372 1.00 0.00 C ATOM 22 CD ARG A 2 26.345 28.385 29.158 1.00 0.00 C ATOM 23 NE ARG A 2 26.729 28.264 30.594 1.00 0.00 N ATOM 24 CZ ARG A 2 25.875 27.793 31.467 1.00 0.00 C ATOM 25 NH1 ARG A 2 24.979 28.581 31.983 1.00 0.00 N ATOM 26 NH2 ARG A 2 25.928 26.539 31.811 1.00 0.00 N ATOM 0 H ARG A 2 30.154 30.786 26.662 1.00 0.00 H new ATOM 0 HA ARG A 2 30.200 28.673 28.845 1.00 0.00 H new ATOM 0 HB2 ARG A 2 28.096 30.120 28.605 1.00 0.00 H new ATOM 0 HB3 ARG A 2 27.976 29.601 26.935 1.00 0.00 H new ATOM 0 HG2 ARG A 2 27.347 27.419 27.504 1.00 0.00 H new ATOM 0 HG3 ARG A 2 28.273 27.421 28.992 1.00 0.00 H new ATOM 0 HD2 ARG A 2 26.011 29.396 28.924 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.523 27.713 28.912 1.00 0.00 H new ATOM 0 HE ARG A 2 27.660 28.549 30.897 1.00 0.00 H new ATOM 0 HH11 ARG A 2 24.943 29.562 31.707 1.00 0.00 H new ATOM 0 HH12 ARG A 2 24.312 28.218 32.664 1.00 0.00 H new ATOM 0 HH21 ARG A 2 26.633 25.927 31.401 1.00 0.00 H new ATOM 0 HH22 ARG A 2 25.264 26.168 32.491 1.00 0.00 H new ATOM 40 N CYS A 3 29.352 27.661 25.919 1.00 0.00 N ATOM 41 CA CYS A 3 29.696 26.615 24.894 1.00 0.00 C ATOM 42 C CYS A 3 30.596 27.174 23.783 1.00 0.00 C ATOM 43 O CYS A 3 30.334 26.970 22.613 1.00 0.00 O ATOM 44 CB CYS A 3 28.356 26.158 24.301 1.00 0.00 C ATOM 45 SG CYS A 3 27.220 25.677 25.628 1.00 0.00 S ATOM 0 H CYS A 3 28.416 28.058 25.837 1.00 0.00 H new ATOM 0 HA CYS A 3 30.250 25.797 25.354 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.918 26.962 23.710 1.00 0.00 H new ATOM 0 HB3 CYS A 3 28.516 25.317 23.626 1.00 0.00 H new ATOM 50 N CYS A 4 31.656 27.850 24.130 1.00 0.00 N ATOM 51 CA CYS A 4 32.576 28.398 23.084 1.00 0.00 C ATOM 52 C CYS A 4 34.010 28.475 23.623 1.00 0.00 C ATOM 53 O CYS A 4 34.788 29.327 23.241 1.00 0.00 O ATOM 54 CB CYS A 4 32.044 29.793 22.767 1.00 0.00 C ATOM 55 SG CYS A 4 30.559 29.669 21.729 1.00 0.00 S ATOM 0 H CYS A 4 31.928 28.049 25.093 1.00 0.00 H new ATOM 0 HA CYS A 4 32.606 27.767 22.196 1.00 0.00 H new ATOM 0 HB2 CYS A 4 31.809 30.320 23.691 1.00 0.00 H new ATOM 0 HB3 CYS A 4 32.809 30.375 22.254 1.00 0.00 H new ATOM 60 N ASN A 5 34.356 27.591 24.512 1.00 0.00 N ATOM 61 CA ASN A 5 35.732 27.587 25.094 1.00 0.00 C ATOM 62 C ASN A 5 36.343 26.189 24.962 1.00 0.00 C ATOM 63 O ASN A 5 37.015 25.701 25.847 1.00 0.00 O ATOM 64 CB ASN A 5 35.533 27.947 26.568 1.00 0.00 C ATOM 65 CG ASN A 5 35.887 29.418 26.830 1.00 0.00 C ATOM 66 OD1 ASN A 5 36.163 29.786 27.950 1.00 0.00 O ATOM 67 ND2 ASN A 5 35.879 30.293 25.856 1.00 0.00 N ATOM 0 H ASN A 5 33.739 26.860 24.867 1.00 0.00 H new ATOM 0 HA ASN A 5 36.404 28.283 24.592 1.00 0.00 H new ATOM 0 HB2 ASN A 5 34.498 27.762 26.854 1.00 0.00 H new ATOM 0 HB3 ASN A 5 36.155 27.304 27.190 1.00 0.00 H new ATOM 0 HD21 ASN A 5 36.103 31.270 26.046 1.00 0.00 H new ATOM 0 HD22 ASN A 5 35.648 29.998 24.907 1.00 0.00 H new ATOM 74 N GLY A 6 36.111 25.540 23.853 1.00 0.00 N ATOM 75 CA GLY A 6 36.677 24.171 23.650 1.00 0.00 C ATOM 76 C GLY A 6 36.648 23.815 22.160 1.00 0.00 C ATOM 77 O GLY A 6 36.985 24.626 21.321 1.00 0.00 O ATOM 0 H GLY A 6 35.554 25.897 23.077 1.00 0.00 H new ATOM 0 HA2 GLY A 6 37.700 24.131 24.023 1.00 0.00 H new ATOM 0 HA3 GLY A 6 36.101 23.441 24.219 1.00 0.00 H new ATOM 81 N ARG A 7 36.251 22.610 21.823 1.00 0.00 N ATOM 82 CA ARG A 7 36.210 22.204 20.381 1.00 0.00 C ATOM 83 C ARG A 7 34.856 21.558 20.027 1.00 0.00 C ATOM 84 O ARG A 7 34.781 20.711 19.154 1.00 0.00 O ATOM 85 CB ARG A 7 37.351 21.192 20.222 1.00 0.00 C ATOM 86 CG ARG A 7 38.437 21.778 19.316 1.00 0.00 C ATOM 87 CD ARG A 7 39.456 22.556 20.161 1.00 0.00 C ATOM 88 NE ARG A 7 39.592 23.880 19.484 1.00 0.00 N ATOM 89 CZ ARG A 7 40.719 24.213 18.918 1.00 0.00 C ATOM 90 NH1 ARG A 7 41.140 23.547 17.879 1.00 0.00 N ATOM 91 NH2 ARG A 7 41.427 25.204 19.396 1.00 0.00 N ATOM 0 H ARG A 7 35.954 21.891 22.483 1.00 0.00 H new ATOM 0 HA ARG A 7 36.323 23.060 19.715 1.00 0.00 H new ATOM 0 HB2 ARG A 7 37.771 20.946 21.197 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.970 20.264 19.796 1.00 0.00 H new ATOM 0 HG2 ARG A 7 38.938 20.979 18.770 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.987 22.438 18.574 1.00 0.00 H new ATOM 0 HD2 ARG A 7 39.110 22.672 21.188 1.00 0.00 H new ATOM 0 HD3 ARG A 7 40.412 22.035 20.204 1.00 0.00 H new ATOM 0 HE ARG A 7 38.802 24.525 19.464 1.00 0.00 H new ATOM 0 HH11 ARG A 7 40.589 22.771 17.513 1.00 0.00 H new ATOM 0 HH12 ARG A 7 42.020 23.803 17.432 1.00 0.00 H new ATOM 0 HH21 ARG A 7 41.098 25.718 20.213 1.00 0.00 H new ATOM 0 HH22 ARG A 7 42.308 25.462 18.952 1.00 0.00 H new ATOM 105 N ARG A 8 33.789 21.947 20.682 1.00 0.00 N ATOM 106 CA ARG A 8 32.454 21.345 20.360 1.00 0.00 C ATOM 107 C ARG A 8 31.427 22.447 20.059 1.00 0.00 C ATOM 108 O ARG A 8 30.906 22.532 18.966 1.00 0.00 O ATOM 109 CB ARG A 8 32.048 20.541 21.600 1.00 0.00 C ATOM 110 CG ARG A 8 31.305 19.274 21.155 1.00 0.00 C ATOM 111 CD ARG A 8 30.825 18.496 22.383 1.00 0.00 C ATOM 112 NE ARG A 8 31.999 17.687 22.810 1.00 0.00 N ATOM 113 CZ ARG A 8 31.820 16.493 23.310 1.00 0.00 C ATOM 114 NH1 ARG A 8 31.714 15.463 22.519 1.00 0.00 N ATOM 115 NH2 ARG A 8 31.744 16.345 24.601 1.00 0.00 N ATOM 0 H ARG A 8 33.782 22.650 21.421 1.00 0.00 H new ATOM 0 HA ARG A 8 32.500 20.710 19.475 1.00 0.00 H new ATOM 0 HB2 ARG A 8 32.931 20.275 22.181 1.00 0.00 H new ATOM 0 HB3 ARG A 8 31.410 21.144 22.247 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.455 19.541 20.527 1.00 0.00 H new ATOM 0 HG3 ARG A 8 31.963 18.649 20.551 1.00 0.00 H new ATOM 0 HD2 ARG A 8 30.501 19.170 23.176 1.00 0.00 H new ATOM 0 HD3 ARG A 8 29.975 17.859 22.139 1.00 0.00 H new ATOM 0 HE ARG A 8 32.942 18.064 22.713 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.771 15.588 21.508 1.00 0.00 H new ATOM 0 HH12 ARG A 8 31.574 14.532 22.911 1.00 0.00 H new ATOM 0 HH21 ARG A 8 31.824 17.157 25.213 1.00 0.00 H new ATOM 0 HH22 ARG A 8 31.604 15.417 25.001 1.00 0.00 H new ATOM 129 N GLY A 9 31.127 23.289 21.019 1.00 0.00 N ATOM 130 CA GLY A 9 30.133 24.383 20.783 1.00 0.00 C ATOM 131 C GLY A 9 28.716 23.842 20.978 1.00 0.00 C ATOM 132 O GLY A 9 27.966 24.319 21.812 1.00 0.00 O ATOM 0 H GLY A 9 31.528 23.266 21.957 1.00 0.00 H new ATOM 0 HA2 GLY A 9 30.316 25.208 21.471 1.00 0.00 H new ATOM 0 HA3 GLY A 9 30.246 24.779 19.774 1.00 0.00 H new ATOM 136 N CYS A 10 28.346 22.850 20.227 1.00 0.00 N ATOM 137 CA CYS A 10 26.986 22.267 20.363 1.00 0.00 C ATOM 138 C CYS A 10 27.035 21.160 21.406 1.00 0.00 C ATOM 139 O CYS A 10 27.081 19.986 21.098 1.00 0.00 O ATOM 140 CB CYS A 10 26.636 21.700 18.986 1.00 0.00 C ATOM 141 SG CYS A 10 26.886 22.972 17.717 1.00 0.00 S ATOM 0 H CYS A 10 28.933 22.412 19.517 1.00 0.00 H new ATOM 0 HA CYS A 10 26.242 22.998 20.680 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.259 20.831 18.771 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.600 21.360 18.975 1.00 0.00 H new ATOM 146 N SER A 11 27.039 21.545 22.642 1.00 0.00 N ATOM 147 CA SER A 11 27.097 20.551 23.751 1.00 0.00 C ATOM 148 C SER A 11 25.678 20.067 24.080 1.00 0.00 C ATOM 149 O SER A 11 25.449 18.890 24.284 1.00 0.00 O ATOM 150 CB SER A 11 27.697 21.317 24.936 1.00 0.00 C ATOM 151 OG SER A 11 28.030 20.402 25.975 1.00 0.00 O ATOM 0 H SER A 11 27.004 22.519 22.942 1.00 0.00 H new ATOM 0 HA SER A 11 27.689 19.671 23.500 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.586 21.861 24.618 1.00 0.00 H new ATOM 0 HB3 SER A 11 26.985 22.056 25.303 1.00 0.00 H new ATOM 0 HG SER A 11 28.415 20.892 26.731 1.00 0.00 H new ATOM 157 N SER A 12 24.721 20.956 24.102 1.00 0.00 N ATOM 158 CA SER A 12 23.314 20.541 24.390 1.00 0.00 C ATOM 159 C SER A 12 22.358 21.291 23.450 1.00 0.00 C ATOM 160 O SER A 12 22.692 21.591 22.321 1.00 0.00 O ATOM 161 CB SER A 12 23.104 20.967 25.855 1.00 0.00 C ATOM 162 OG SER A 12 21.756 20.715 26.245 1.00 0.00 O ATOM 0 H SER A 12 24.852 21.953 23.933 1.00 0.00 H new ATOM 0 HA SER A 12 23.128 19.478 24.240 1.00 0.00 H new ATOM 0 HB2 SER A 12 23.788 20.420 26.504 1.00 0.00 H new ATOM 0 HB3 SER A 12 23.334 22.026 25.971 1.00 0.00 H new ATOM 0 HG SER A 12 21.629 20.986 27.178 1.00 0.00 H new ATOM 168 N ARG A 13 21.192 21.648 23.918 1.00 0.00 N ATOM 169 CA ARG A 13 20.247 22.421 23.062 1.00 0.00 C ATOM 170 C ARG A 13 20.404 23.914 23.362 1.00 0.00 C ATOM 171 O ARG A 13 19.938 24.756 22.622 1.00 0.00 O ATOM 172 CB ARG A 13 18.849 21.928 23.460 1.00 0.00 C ATOM 173 CG ARG A 13 17.773 22.641 22.630 1.00 0.00 C ATOM 174 CD ARG A 13 17.961 22.311 21.144 1.00 0.00 C ATOM 175 NE ARG A 13 16.695 22.753 20.486 1.00 0.00 N ATOM 176 CZ ARG A 13 16.096 21.971 19.629 1.00 0.00 C ATOM 177 NH1 ARG A 13 15.594 20.838 20.031 1.00 0.00 N ATOM 178 NH2 ARG A 13 16.013 22.324 18.376 1.00 0.00 N ATOM 0 H ARG A 13 20.853 21.437 24.857 1.00 0.00 H new ATOM 0 HA ARG A 13 20.428 22.281 21.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.780 20.851 23.308 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.680 22.112 24.521 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.781 22.330 22.959 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.836 23.718 22.784 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.824 22.833 20.730 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.132 21.245 20.995 1.00 0.00 H new ATOM 0 HE ARG A 13 16.298 23.666 20.706 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.670 20.566 21.011 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.125 20.223 19.366 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.416 23.209 18.068 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.546 21.715 17.704 1.00 0.00 H new ATOM 192 N TRP A 14 21.052 24.240 24.452 1.00 0.00 N ATOM 193 CA TRP A 14 21.243 25.669 24.823 1.00 0.00 C ATOM 194 C TRP A 14 22.393 26.300 24.054 1.00 0.00 C ATOM 195 O TRP A 14 22.451 27.488 23.901 1.00 0.00 O ATOM 196 CB TRP A 14 21.594 25.631 26.309 1.00 0.00 C ATOM 197 CG TRP A 14 21.869 27.016 26.805 1.00 0.00 C ATOM 198 CD1 TRP A 14 20.998 27.759 27.504 1.00 0.00 C ATOM 199 CD2 TRP A 14 23.068 27.831 26.644 1.00 0.00 C ATOM 200 NE1 TRP A 14 21.579 28.982 27.793 1.00 0.00 N ATOM 201 CE2 TRP A 14 22.856 29.072 27.279 1.00 0.00 C ATOM 202 CE3 TRP A 14 24.303 27.609 26.012 1.00 0.00 C ATOM 203 CZ2 TRP A 14 23.840 30.063 27.281 1.00 0.00 C ATOM 204 CZ3 TRP A 14 25.291 28.594 26.013 1.00 0.00 C ATOM 205 CH2 TRP A 14 25.063 29.821 26.645 1.00 0.00 C ATOM 0 H TRP A 14 21.459 23.569 25.104 1.00 0.00 H new ATOM 0 HA TRP A 14 20.355 26.259 24.597 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.773 25.190 26.874 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.467 24.998 26.469 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.004 27.453 27.794 1.00 0.00 H new ATOM 0 HE1 TRP A 14 21.120 29.724 28.321 1.00 0.00 H new ATOM 0 HE3 TRP A 14 24.490 26.666 25.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 23.659 31.009 27.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 26.236 28.408 25.524 1.00 0.00 H new ATOM 0 HH2 TRP A 14 25.830 30.581 26.642 1.00 0.00 H new ATOM 216 N CYS A 15 23.340 25.561 23.593 1.00 0.00 N ATOM 217 CA CYS A 15 24.465 26.253 22.908 1.00 0.00 C ATOM 218 C CYS A 15 24.135 26.513 21.440 1.00 0.00 C ATOM 219 O CYS A 15 24.822 26.065 20.545 1.00 0.00 O ATOM 220 CB CYS A 15 25.670 25.322 23.029 1.00 0.00 C ATOM 221 SG CYS A 15 25.767 24.621 24.700 1.00 0.00 S ATOM 0 H CYS A 15 23.396 24.544 23.651 1.00 0.00 H new ATOM 0 HA CYS A 15 24.662 27.225 23.361 1.00 0.00 H new ATOM 0 HB2 CYS A 15 25.592 24.519 22.296 1.00 0.00 H new ATOM 0 HB3 CYS A 15 26.585 25.871 22.805 1.00 0.00 H new ATOM 226 N ARG A 16 23.093 27.261 21.206 1.00 0.00 N ATOM 227 CA ARG A 16 22.692 27.601 19.813 1.00 0.00 C ATOM 228 C ARG A 16 22.240 29.064 19.744 1.00 0.00 C ATOM 229 O ARG A 16 22.761 29.846 18.978 1.00 0.00 O ATOM 230 CB ARG A 16 21.514 26.686 19.479 1.00 0.00 C ATOM 231 CG ARG A 16 21.708 25.280 20.087 1.00 0.00 C ATOM 232 CD ARG A 16 20.875 24.263 19.304 1.00 0.00 C ATOM 233 NE ARG A 16 19.498 24.840 19.247 1.00 0.00 N ATOM 234 CZ ARG A 16 19.046 25.362 18.134 1.00 0.00 C ATOM 235 NH1 ARG A 16 18.973 24.629 17.056 1.00 0.00 N ATOM 236 NH2 ARG A 16 18.676 26.617 18.102 1.00 0.00 N ATOM 0 H ARG A 16 22.494 27.656 21.931 1.00 0.00 H new ATOM 0 HA ARG A 16 23.519 27.469 19.115 1.00 0.00 H new ATOM 0 HB2 ARG A 16 20.591 27.125 19.858 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.408 26.606 18.397 1.00 0.00 H new ATOM 0 HG2 ARG A 16 22.762 25.002 20.057 1.00 0.00 H new ATOM 0 HG3 ARG A 16 21.408 25.281 21.135 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.279 24.111 18.303 1.00 0.00 H new ATOM 0 HD3 ARG A 16 20.874 23.292 19.798 1.00 0.00 H new ATOM 0 HE ARG A 16 18.907 24.827 20.078 1.00 0.00 H new ATOM 0 HH11 ARG A 16 19.267 23.653 17.082 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.621 25.033 16.188 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.740 27.189 18.944 1.00 0.00 H new ATOM 0 HH22 ARG A 16 18.324 27.023 17.235 1.00 0.00 H new ATOM 250 N ASP A 17 21.265 29.424 20.541 1.00 0.00 N ATOM 251 CA ASP A 17 20.738 30.826 20.536 1.00 0.00 C ATOM 252 C ASP A 17 21.506 31.717 21.531 1.00 0.00 C ATOM 253 O ASP A 17 21.008 32.739 21.973 1.00 0.00 O ATOM 254 CB ASP A 17 19.279 30.668 20.983 1.00 0.00 C ATOM 255 CG ASP A 17 18.470 29.951 19.898 1.00 0.00 C ATOM 256 OD1 ASP A 17 18.518 28.730 19.856 1.00 0.00 O ATOM 257 OD2 ASP A 17 17.808 30.629 19.134 1.00 0.00 O ATOM 0 H ASP A 17 20.805 28.799 21.203 1.00 0.00 H new ATOM 0 HA ASP A 17 20.842 31.303 19.562 1.00 0.00 H new ATOM 0 HB2 ASP A 17 19.235 30.102 21.914 1.00 0.00 H new ATOM 0 HB3 ASP A 17 18.844 31.647 21.184 1.00 0.00 H new ATOM 262 N HIS A 18 22.711 31.343 21.888 1.00 0.00 N ATOM 263 CA HIS A 18 23.507 32.165 22.857 1.00 0.00 C ATOM 264 C HIS A 18 24.989 32.085 22.492 1.00 0.00 C ATOM 265 O HIS A 18 25.645 33.084 22.278 1.00 0.00 O ATOM 266 CB HIS A 18 23.303 31.566 24.271 1.00 0.00 C ATOM 267 CG HIS A 18 22.008 30.800 24.397 1.00 0.00 C ATOM 268 ND1 HIS A 18 21.695 29.731 23.592 1.00 0.00 N ATOM 269 CD2 HIS A 18 20.963 30.921 25.264 1.00 0.00 C ATOM 270 CE1 HIS A 18 20.507 29.253 23.984 1.00 0.00 C ATOM 271 NE2 HIS A 18 20.010 29.949 25.001 1.00 0.00 N ATOM 0 H HIS A 18 23.180 30.502 21.550 1.00 0.00 H new ATOM 0 HA HIS A 18 23.183 33.205 22.828 1.00 0.00 H new ATOM 0 HB2 HIS A 18 24.137 30.904 24.504 1.00 0.00 H new ATOM 0 HB3 HIS A 18 23.318 32.369 25.007 1.00 0.00 H new ATOM 0 HD2 HIS A 18 20.888 31.666 26.043 1.00 0.00 H new ATOM 0 HE1 HIS A 18 20.014 28.406 23.530 1.00 0.00 H new ATOM 0 HE2 HIS A 18 19.123 29.801 25.482 1.00 0.00 H new ATOM 279 N SER A 19 25.525 30.895 22.420 1.00 0.00 N ATOM 280 CA SER A 19 26.966 30.743 22.068 1.00 0.00 C ATOM 281 C SER A 19 27.110 30.647 20.550 1.00 0.00 C ATOM 282 O SER A 19 26.623 29.712 19.940 1.00 0.00 O ATOM 283 CB SER A 19 27.418 29.435 22.730 1.00 0.00 C ATOM 284 OG SER A 19 26.355 28.484 22.691 1.00 0.00 O ATOM 0 H SER A 19 25.026 30.022 22.590 1.00 0.00 H new ATOM 0 HA SER A 19 27.566 31.588 22.407 1.00 0.00 H new ATOM 0 HB2 SER A 19 28.293 29.039 22.214 1.00 0.00 H new ATOM 0 HB3 SER A 19 27.714 29.622 23.762 1.00 0.00 H new ATOM 0 HG SER A 19 25.950 28.483 21.799 1.00 0.00 H new ATOM 290 N ARG A 20 27.769 31.598 19.935 1.00 0.00 N ATOM 291 CA ARG A 20 27.943 31.562 18.448 1.00 0.00 C ATOM 292 C ARG A 20 28.898 30.429 18.041 1.00 0.00 C ATOM 293 O ARG A 20 29.867 30.651 17.341 1.00 0.00 O ATOM 294 CB ARG A 20 28.540 32.930 18.083 1.00 0.00 C ATOM 295 CG ARG A 20 27.430 33.984 18.087 1.00 0.00 C ATOM 296 CD ARG A 20 28.042 35.384 17.954 1.00 0.00 C ATOM 297 NE ARG A 20 28.782 35.370 16.657 1.00 0.00 N ATOM 298 CZ ARG A 20 29.731 36.234 16.439 1.00 0.00 C ATOM 299 NH1 ARG A 20 30.931 36.010 16.899 1.00 0.00 N ATOM 300 NH2 ARG A 20 29.470 37.321 15.768 1.00 0.00 N ATOM 0 H ARG A 20 28.195 32.400 20.399 1.00 0.00 H new ATOM 0 HA ARG A 20 27.002 31.376 17.931 1.00 0.00 H new ATOM 0 HB2 ARG A 20 29.318 33.202 18.796 1.00 0.00 H new ATOM 0 HB3 ARG A 20 29.010 32.884 17.101 1.00 0.00 H new ATOM 0 HG2 ARG A 20 26.738 33.800 17.265 1.00 0.00 H new ATOM 0 HG3 ARG A 20 26.854 33.915 19.010 1.00 0.00 H new ATOM 0 HD2 ARG A 20 27.269 36.153 17.958 1.00 0.00 H new ATOM 0 HD3 ARG A 20 28.711 35.601 18.786 1.00 0.00 H new ATOM 0 HE ARG A 20 28.544 34.683 15.942 1.00 0.00 H new ATOM 0 HH11 ARG A 20 31.124 35.160 17.428 1.00 0.00 H new ATOM 0 HH12 ARG A 20 31.676 36.685 16.730 1.00 0.00 H new ATOM 0 HH21 ARG A 20 28.527 37.490 15.418 1.00 0.00 H new ATOM 0 HH22 ARG A 20 30.209 38.002 15.593 1.00 0.00 H new ATOM 314 N CYS A 21 28.621 29.221 18.463 1.00 0.00 N ATOM 315 CA CYS A 21 29.489 28.063 18.107 1.00 0.00 C ATOM 316 C CYS A 21 28.597 26.863 17.750 1.00 0.00 C ATOM 317 O CYS A 21 28.777 25.771 18.257 1.00 0.00 O ATOM 318 CB CYS A 21 30.312 27.770 19.370 1.00 0.00 C ATOM 319 SG CYS A 21 31.247 29.244 19.873 1.00 0.00 S ATOM 0 H CYS A 21 27.818 28.987 19.047 1.00 0.00 H new ATOM 0 HA CYS A 21 30.135 28.263 17.252 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.651 27.458 20.178 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.997 26.944 19.182 1.00 0.00 H new ATOM 324 N CYS A 22 27.624 27.072 16.893 1.00 0.00 N ATOM 325 CA CYS A 22 26.693 25.967 16.490 1.00 0.00 C ATOM 326 C CYS A 22 25.910 26.371 15.229 1.00 0.00 C ATOM 327 O CYS A 22 25.937 27.541 14.883 1.00 0.00 O ATOM 328 CB CYS A 22 25.739 25.785 17.678 1.00 0.00 C ATOM 329 SG CYS A 22 25.181 24.061 17.752 1.00 0.00 S ATOM 330 OXT CYS A 22 25.297 25.507 14.631 1.00 0.00 O ATOM 0 H CYS A 22 27.433 27.971 16.451 1.00 0.00 H new ATOM 0 HA CYS A 22 27.227 25.046 16.257 1.00 0.00 H new ATOM 0 HB2 CYS A 22 26.242 26.055 18.606 1.00 0.00 H new ATOM 0 HB3 CYS A 22 24.882 26.451 17.575 1.00 0.00 H new TER 335 CYS A 22