USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 Set 1.1: A 26 ASN : amide:sc= 0.926 K(o=2.1,f=-3!) USER MOD Set 1.2: A 27 THR OG1 : rot -72:sc= 1.18 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 162:sc= 1.2 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.02 K(o=2.2,f=-4.3) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.862 K(o=1.6,f=0.73) USER MOD Set 3.2: A 6 THR OG1 : rot 180:sc= 0.759 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.0181 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0041 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00689 X(o=-0.0069,f=-0.34) USER MOD Single : A 18 LYS NZ :NH3+ -116:sc= 0.832 (180deg=-0.546!) USER MOD Single : A 20 GLN : amide:sc=-0.00264 X(o=-0.0026,f=-0.47) USER MOD Single : A 21 THR OG1 : rot 8:sc= 0.86 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.086 29.160 27.462 1.00 0.00 N ATOM 2 CA CYS A 1 44.495 27.821 26.972 1.00 0.00 C ATOM 3 C CYS A 1 46.017 27.787 26.876 1.00 0.00 C ATOM 4 O CYS A 1 46.575 28.717 26.306 1.00 0.00 O ATOM 5 CB CYS A 1 43.882 27.504 25.597 1.00 0.00 C ATOM 6 SG CYS A 1 44.612 26.063 24.744 1.00 0.00 S ATOM 0 H1 CYS A 1 43.173 29.421 27.037 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.992 29.137 28.497 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.805 29.862 27.195 1.00 0.00 H new ATOM 0 HA CYS A 1 44.133 27.068 27.672 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.813 27.330 25.723 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.989 28.380 24.957 1.00 0.00 H new ATOM 11 N SER A 2 46.668 26.737 27.397 1.00 0.00 N ATOM 12 CA SER A 2 48.138 26.555 27.319 1.00 0.00 C ATOM 13 C SER A 2 48.471 25.163 26.790 1.00 0.00 C ATOM 14 O SER A 2 49.076 25.031 25.725 1.00 0.00 O ATOM 15 CB SER A 2 48.834 26.840 28.658 1.00 0.00 C ATOM 16 OG SER A 2 48.480 28.118 29.145 1.00 0.00 O ATOM 0 H SER A 2 46.192 25.981 27.889 1.00 0.00 H new ATOM 0 HA SER A 2 48.527 27.291 26.615 1.00 0.00 H new ATOM 0 HB2 SER A 2 48.556 26.078 29.387 1.00 0.00 H new ATOM 0 HB3 SER A 2 49.915 26.781 28.531 1.00 0.00 H new ATOM 0 HG SER A 2 48.932 28.279 29.999 1.00 0.00 H new ATOM 22 N ASN A 3 48.078 24.096 27.497 1.00 0.00 N ATOM 23 CA ASN A 3 48.317 22.721 27.029 1.00 0.00 C ATOM 24 C ASN A 3 47.292 22.366 25.920 1.00 0.00 C ATOM 25 O ASN A 3 46.262 21.751 26.173 1.00 0.00 O ATOM 26 CB ASN A 3 48.320 21.749 28.216 1.00 0.00 C ATOM 27 CG ASN A 3 49.052 20.470 27.846 1.00 0.00 C ATOM 28 OD1 ASN A 3 50.251 20.478 27.632 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.373 19.359 27.744 1.00 0.00 N ATOM 0 H ASN A 3 47.594 24.156 28.393 1.00 0.00 H new ATOM 0 HA ASN A 3 49.305 22.635 26.576 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.800 22.216 29.076 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.296 21.519 28.509 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.847 18.494 27.484 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.369 19.357 27.924 1.00 0.00 H new ATOM 36 N LEU A 4 47.609 22.773 24.684 1.00 0.00 N ATOM 37 CA LEU A 4 46.828 22.636 23.446 1.00 0.00 C ATOM 38 C LEU A 4 46.020 21.345 23.289 1.00 0.00 C ATOM 39 O LEU A 4 44.819 21.402 23.047 1.00 0.00 O ATOM 40 CB LEU A 4 47.732 22.882 22.216 1.00 0.00 C ATOM 41 CG LEU A 4 48.627 24.133 22.266 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.406 24.263 20.955 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.841 25.424 22.492 1.00 0.00 C ATOM 0 H LEU A 4 48.495 23.248 24.509 1.00 0.00 H new ATOM 0 HA LEU A 4 46.061 23.407 23.519 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.371 22.009 22.081 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.097 22.951 21.333 1.00 0.00 H new ATOM 0 HG LEU A 4 49.299 23.999 23.114 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.039 25.150 20.994 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.028 23.379 20.812 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.707 24.352 20.124 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.529 26.269 22.517 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.127 25.562 21.680 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.306 25.363 23.440 1.00 0.00 H new ATOM 55 N SER A 5 46.640 20.165 23.462 1.00 0.00 N ATOM 56 CA SER A 5 45.950 18.866 23.385 1.00 0.00 C ATOM 57 C SER A 5 44.788 18.768 24.368 1.00 0.00 C ATOM 58 O SER A 5 43.717 18.280 24.002 1.00 0.00 O ATOM 59 CB SER A 5 46.953 17.715 23.548 1.00 0.00 C ATOM 60 OG SER A 5 47.828 17.942 24.641 1.00 0.00 O ATOM 0 H SER A 5 47.637 20.085 23.660 1.00 0.00 H new ATOM 0 HA SER A 5 45.506 18.782 22.393 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.414 16.780 23.699 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.534 17.604 22.632 1.00 0.00 H new ATOM 0 HG SER A 5 48.454 17.192 24.721 1.00 0.00 H new ATOM 66 N THR A 6 44.940 19.264 25.606 1.00 0.00 N ATOM 67 CA THR A 6 43.867 19.259 26.609 1.00 0.00 C ATOM 68 C THR A 6 42.766 20.245 26.186 1.00 0.00 C ATOM 69 O THR A 6 41.589 19.948 26.381 1.00 0.00 O ATOM 70 CB THR A 6 44.374 19.607 28.019 1.00 0.00 C ATOM 71 OG1 THR A 6 45.571 18.914 28.299 1.00 0.00 O ATOM 72 CG2 THR A 6 43.378 19.163 29.095 1.00 0.00 C ATOM 0 H THR A 6 45.810 19.679 25.938 1.00 0.00 H new ATOM 0 HA THR A 6 43.467 18.246 26.657 1.00 0.00 H new ATOM 0 HB THR A 6 44.515 20.688 28.036 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.881 19.148 29.199 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.766 19.423 30.080 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.424 19.665 28.937 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.235 18.084 29.035 1.00 0.00 H new ATOM 80 N CYS A 7 43.113 21.382 25.560 1.00 0.00 N ATOM 81 CA CYS A 7 42.114 22.346 25.065 1.00 0.00 C ATOM 82 C CYS A 7 41.266 21.680 23.958 1.00 0.00 C ATOM 83 O CYS A 7 40.044 21.827 23.945 1.00 0.00 O ATOM 84 CB CYS A 7 42.797 23.627 24.576 1.00 0.00 C ATOM 85 SG CYS A 7 43.952 24.414 25.745 1.00 0.00 S ATOM 0 H CYS A 7 44.079 21.657 25.384 1.00 0.00 H new ATOM 0 HA CYS A 7 41.447 22.635 25.877 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.340 23.398 23.659 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.024 24.351 24.317 1.00 0.00 H new ATOM 90 N VAL A 8 41.904 20.899 23.064 1.00 0.00 N ATOM 91 CA VAL A 8 41.224 20.160 21.986 1.00 0.00 C ATOM 92 C VAL A 8 40.335 19.075 22.623 1.00 0.00 C ATOM 93 O VAL A 8 39.204 18.904 22.180 1.00 0.00 O ATOM 94 CB VAL A 8 42.239 19.560 20.984 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.586 18.618 19.967 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.909 20.687 20.192 1.00 0.00 C ATOM 0 H VAL A 8 42.915 20.763 23.071 1.00 0.00 H new ATOM 0 HA VAL A 8 40.599 20.843 21.411 1.00 0.00 H new ATOM 0 HB VAL A 8 42.957 18.994 21.578 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.347 18.228 19.291 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.109 17.790 20.492 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.837 19.164 19.394 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.623 20.262 19.487 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.151 21.248 19.646 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.430 21.354 20.879 1.00 0.00 H new ATOM 106 N LEU A 9 40.785 18.393 23.689 1.00 0.00 N ATOM 107 CA LEU A 9 39.965 17.398 24.402 1.00 0.00 C ATOM 108 C LEU A 9 38.743 18.102 25.004 1.00 0.00 C ATOM 109 O LEU A 9 37.638 17.572 24.951 1.00 0.00 O ATOM 110 CB LEU A 9 40.815 16.667 25.454 1.00 0.00 C ATOM 111 CG LEU A 9 41.713 15.577 24.847 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.876 15.251 25.787 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.918 14.290 24.604 1.00 0.00 C ATOM 0 H LEU A 9 41.720 18.514 24.079 1.00 0.00 H new ATOM 0 HA LEU A 9 39.603 16.634 23.714 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.437 17.392 25.979 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.156 16.216 26.196 1.00 0.00 H new ATOM 0 HG LEU A 9 42.095 15.960 23.901 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.500 14.477 25.339 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.473 16.148 25.952 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.485 14.895 26.740 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.574 13.533 24.174 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.516 13.927 25.550 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.098 14.493 23.915 1.00 0.00 H new ATOM 125 N GLY A 10 38.915 19.332 25.513 1.00 0.00 N ATOM 126 CA GLY A 10 37.828 20.157 26.058 1.00 0.00 C ATOM 127 C GLY A 10 36.811 20.441 24.949 1.00 0.00 C ATOM 128 O GLY A 10 35.612 20.334 25.189 1.00 0.00 O ATOM 0 H GLY A 10 39.827 19.787 25.558 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.345 19.642 26.888 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.227 21.092 26.451 1.00 0.00 H new ATOM 132 N LYS A 11 37.280 20.750 23.739 1.00 0.00 N ATOM 133 CA LYS A 11 36.411 20.969 22.566 1.00 0.00 C ATOM 134 C LYS A 11 35.659 19.666 22.250 1.00 0.00 C ATOM 135 O LYS A 11 34.486 19.752 21.952 1.00 0.00 O ATOM 136 CB LYS A 11 37.185 21.520 21.357 1.00 0.00 C ATOM 137 CG LYS A 11 37.473 23.035 21.454 1.00 0.00 C ATOM 138 CD LYS A 11 36.202 23.867 21.230 1.00 0.00 C ATOM 139 CE LYS A 11 36.500 25.353 21.410 1.00 0.00 C ATOM 140 NZ LYS A 11 35.250 26.143 21.298 1.00 0.00 N ATOM 0 H LYS A 11 38.274 20.857 23.537 1.00 0.00 H new ATOM 0 HA LYS A 11 35.680 21.742 22.805 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.129 20.983 21.263 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.615 21.323 20.449 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.891 23.265 22.434 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.225 23.311 20.714 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.813 23.686 20.228 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.428 23.557 21.932 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.961 25.524 22.383 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.215 25.682 20.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.396 27.085 21.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.991 26.243 20.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.485 25.656 21.806 1.00 0.00 H new ATOM 154 N LEU A 12 36.320 18.501 22.296 1.00 0.00 N ATOM 155 CA LEU A 12 35.665 17.208 22.052 1.00 0.00 C ATOM 156 C LEU A 12 34.456 17.099 23.009 1.00 0.00 C ATOM 157 O LEU A 12 33.366 16.788 22.555 1.00 0.00 O ATOM 158 CB LEU A 12 36.665 16.042 22.189 1.00 0.00 C ATOM 159 CG LEU A 12 37.083 15.414 20.840 1.00 0.00 C ATOM 160 CD1 LEU A 12 37.939 16.365 20.007 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.884 14.144 21.104 1.00 0.00 C ATOM 0 H LEU A 12 37.316 18.428 22.502 1.00 0.00 H new ATOM 0 HA LEU A 12 35.299 17.146 21.027 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.557 16.400 22.704 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.223 15.269 22.817 1.00 0.00 H new ATOM 0 HG LEU A 12 36.173 15.195 20.282 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.210 15.883 19.068 1.00 0.00 H new ATOM 0 HD12 LEU A 12 37.375 17.274 19.799 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.844 16.618 20.559 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.181 13.697 20.155 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.774 14.389 21.684 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.271 13.436 21.662 1.00 0.00 H new ATOM 173 N SER A 13 34.666 17.367 24.298 1.00 0.00 N ATOM 174 CA SER A 13 33.599 17.283 25.316 1.00 0.00 C ATOM 175 C SER A 13 32.500 18.331 25.013 1.00 0.00 C ATOM 176 O SER A 13 31.325 17.999 25.144 1.00 0.00 O ATOM 177 CB SER A 13 34.152 17.528 26.734 1.00 0.00 C ATOM 178 OG SER A 13 35.039 16.488 27.124 1.00 0.00 O ATOM 0 H SER A 13 35.572 17.648 24.672 1.00 0.00 H new ATOM 0 HA SER A 13 33.181 16.277 25.277 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.673 18.485 26.764 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.327 17.592 27.443 1.00 0.00 H new ATOM 0 HG SER A 13 35.377 16.668 28.026 1.00 0.00 H new ATOM 184 N GLN A 14 32.864 19.528 24.551 1.00 0.00 N ATOM 185 CA GLN A 14 31.943 20.602 24.167 1.00 0.00 C ATOM 186 C GLN A 14 31.057 20.170 22.979 1.00 0.00 C ATOM 187 O GLN A 14 29.842 20.320 23.031 1.00 0.00 O ATOM 188 CB GLN A 14 32.755 21.891 23.885 1.00 0.00 C ATOM 189 CG GLN A 14 31.907 23.160 23.731 1.00 0.00 C ATOM 190 CD GLN A 14 32.782 24.408 23.808 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.142 25.046 22.821 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.173 24.824 24.994 1.00 0.00 N ATOM 0 H GLN A 14 33.843 19.787 24.429 1.00 0.00 H new ATOM 0 HA GLN A 14 31.256 20.816 24.986 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.466 22.042 24.697 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.337 21.746 22.975 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.381 23.138 22.777 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.148 23.193 24.513 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.890 24.315 25.832 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.759 25.655 25.075 1.00 0.00 H new ATOM 201 N GLU A 15 31.635 19.525 21.945 1.00 0.00 N ATOM 202 CA GLU A 15 30.860 19.040 20.793 1.00 0.00 C ATOM 203 C GLU A 15 29.989 17.837 21.197 1.00 0.00 C ATOM 204 O GLU A 15 28.851 17.735 20.752 1.00 0.00 O ATOM 205 CB GLU A 15 31.775 18.730 19.593 1.00 0.00 C ATOM 206 CG GLU A 15 32.597 19.926 19.071 1.00 0.00 C ATOM 207 CD GLU A 15 31.793 21.227 18.947 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.849 21.301 18.128 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.053 22.203 19.690 1.00 0.00 O ATOM 0 H GLU A 15 32.635 19.330 21.888 1.00 0.00 H new ATOM 0 HA GLU A 15 30.186 19.833 20.469 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.462 17.933 19.876 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.161 18.347 18.777 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.440 20.094 19.741 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.010 19.672 18.095 1.00 0.00 H new ATOM 216 N LEU A 16 30.476 16.978 22.090 1.00 0.00 N ATOM 217 CA LEU A 16 29.700 15.829 22.603 1.00 0.00 C ATOM 218 C LEU A 16 28.500 16.388 23.389 1.00 0.00 C ATOM 219 O LEU A 16 27.383 15.904 23.211 1.00 0.00 O ATOM 220 CB LEU A 16 30.577 14.910 23.475 1.00 0.00 C ATOM 221 CG LEU A 16 31.570 14.028 22.679 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.588 13.393 23.631 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.863 12.895 21.925 1.00 0.00 C ATOM 0 H LEU A 16 31.415 17.050 22.483 1.00 0.00 H new ATOM 0 HA LEU A 16 29.344 15.213 21.777 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.139 15.525 24.178 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.928 14.263 24.066 1.00 0.00 H new ATOM 0 HG LEU A 16 32.060 14.682 21.958 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.282 12.775 23.062 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.141 14.177 24.148 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.066 12.775 24.362 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.600 12.304 21.382 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.339 12.257 22.636 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.147 13.318 21.221 1.00 0.00 H new ATOM 235 N HIS A 17 28.697 17.436 24.192 1.00 0.00 N ATOM 236 CA HIS A 17 27.644 18.076 25.006 1.00 0.00 C ATOM 237 C HIS A 17 26.548 18.624 24.070 1.00 0.00 C ATOM 238 O HIS A 17 25.374 18.541 24.412 1.00 0.00 O ATOM 239 CB HIS A 17 28.278 19.154 25.876 1.00 0.00 C ATOM 240 CG HIS A 17 27.389 19.722 26.954 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.184 20.356 26.767 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.670 19.753 28.294 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.751 20.778 27.965 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.623 20.431 28.925 1.00 0.00 N ATOM 0 H HIS A 17 29.610 17.878 24.302 1.00 0.00 H new ATOM 0 HA HIS A 17 27.168 17.359 25.675 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.170 18.740 26.346 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.606 19.970 25.232 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.540 19.331 28.775 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.832 21.320 28.133 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.538 20.625 29.923 1.00 0.00 H new ATOM 252 N LYS A 18 26.912 19.141 22.883 1.00 0.00 N ATOM 253 CA LYS A 18 25.937 19.645 21.898 1.00 0.00 C ATOM 254 C LYS A 18 25.107 18.440 21.403 1.00 0.00 C ATOM 255 O LYS A 18 23.876 18.531 21.416 1.00 0.00 O ATOM 256 CB LYS A 18 26.616 20.336 20.702 1.00 0.00 C ATOM 257 CG LYS A 18 27.275 21.684 21.038 1.00 0.00 C ATOM 258 CD LYS A 18 28.114 22.148 19.839 1.00 0.00 C ATOM 259 CE LYS A 18 28.905 23.432 20.113 1.00 0.00 C ATOM 260 NZ LYS A 18 29.852 23.708 19.006 1.00 0.00 N ATOM 0 H LYS A 18 27.883 19.221 22.580 1.00 0.00 H new ATOM 0 HA LYS A 18 25.307 20.395 22.377 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.373 19.667 20.293 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.874 20.493 19.919 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.513 22.427 21.273 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.905 21.584 21.922 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.808 21.355 19.561 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.456 22.310 18.985 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.218 24.271 20.229 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.452 23.336 21.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.828 23.657 19.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.721 23.002 18.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.672 24.659 18.624 1.00 0.00 H new ATOM 274 N LEU A 19 25.757 17.337 21.029 1.00 0.00 N ATOM 275 CA LEU A 19 25.099 16.093 20.592 1.00 0.00 C ATOM 276 C LEU A 19 24.179 15.529 21.696 1.00 0.00 C ATOM 277 O LEU A 19 23.093 15.067 21.369 1.00 0.00 O ATOM 278 CB LEU A 19 26.132 15.067 20.106 1.00 0.00 C ATOM 279 CG LEU A 19 26.787 15.397 18.743 1.00 0.00 C ATOM 280 CD1 LEU A 19 27.928 14.417 18.471 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.794 15.289 17.580 1.00 0.00 C ATOM 0 H LEU A 19 26.775 17.277 21.019 1.00 0.00 H new ATOM 0 HA LEU A 19 24.458 16.325 19.741 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.916 14.979 20.858 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.649 14.093 20.034 1.00 0.00 H new ATOM 0 HG LEU A 19 27.147 16.424 18.805 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.388 14.651 17.511 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.675 14.500 19.261 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.536 13.400 18.447 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.301 15.530 16.645 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.402 14.273 17.529 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.972 15.987 17.737 1.00 0.00 H new ATOM 293 N GLN A 20 24.544 15.647 22.975 1.00 0.00 N ATOM 294 CA GLN A 20 23.701 15.171 24.087 1.00 0.00 C ATOM 295 C GLN A 20 22.375 15.958 24.128 1.00 0.00 C ATOM 296 O GLN A 20 21.343 15.376 24.464 1.00 0.00 O ATOM 297 CB GLN A 20 24.437 15.345 25.435 1.00 0.00 C ATOM 298 CG GLN A 20 25.508 14.272 25.722 1.00 0.00 C ATOM 299 CD GLN A 20 26.221 14.571 27.037 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.264 15.203 27.050 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.700 14.161 28.178 1.00 0.00 N ATOM 0 H GLN A 20 25.423 16.070 23.273 1.00 0.00 H new ATOM 0 HA GLN A 20 23.490 14.114 23.925 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.911 16.327 25.452 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.702 15.332 26.240 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.042 13.288 25.769 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.231 14.244 24.907 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.828 13.632 28.180 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.169 14.373 29.058 1.00 0.00 H new ATOM 310 N THR A 21 22.406 17.255 23.817 1.00 0.00 N ATOM 311 CA THR A 21 21.239 18.161 23.819 1.00 0.00 C ATOM 312 C THR A 21 20.424 18.189 22.522 1.00 0.00 C ATOM 313 O THR A 21 19.206 18.320 22.635 1.00 0.00 O ATOM 314 CB THR A 21 21.625 19.605 24.193 1.00 0.00 C ATOM 315 OG1 THR A 21 22.714 20.123 23.456 1.00 0.00 O ATOM 316 CG2 THR A 21 22.007 19.704 25.671 1.00 0.00 C ATOM 0 H THR A 21 23.269 17.726 23.547 1.00 0.00 H new ATOM 0 HA THR A 21 20.596 17.728 24.585 1.00 0.00 H new ATOM 0 HB THR A 21 20.735 20.190 23.960 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.954 19.496 22.742 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.275 20.733 25.909 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.161 19.398 26.287 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.857 19.052 25.872 1.00 0.00 H new ATOM 324 N TYR A 22 21.032 18.043 21.325 1.00 0.00 N ATOM 325 CA TYR A 22 20.347 18.116 20.028 1.00 0.00 C ATOM 326 C TYR A 22 19.026 17.313 19.949 1.00 0.00 C ATOM 327 O TYR A 22 18.017 17.903 19.555 1.00 0.00 O ATOM 328 CB TYR A 22 21.319 17.820 18.858 1.00 0.00 C ATOM 329 CG TYR A 22 22.101 19.024 18.344 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.415 20.189 17.939 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.502 18.953 18.202 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.129 21.288 17.437 1.00 0.00 C ATOM 333 CE2 TYR A 22 24.210 20.048 17.683 1.00 0.00 C ATOM 334 CZ TYR A 22 23.531 21.223 17.317 1.00 0.00 C ATOM 335 OH TYR A 22 24.228 22.284 16.830 1.00 0.00 O ATOM 0 H TYR A 22 22.033 17.868 21.238 1.00 0.00 H new ATOM 0 HA TYR A 22 20.020 19.150 19.923 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.028 17.057 19.180 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.749 17.397 18.031 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.339 20.235 18.016 1.00 0.00 H new ATOM 0 HD2 TYR A 22 24.030 18.057 18.492 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.603 22.184 17.142 1.00 0.00 H new ATOM 0 HE2 TYR A 22 25.282 19.988 17.564 1.00 0.00 H new ATOM 0 HH TYR A 22 25.184 22.069 16.816 1.00 0.00 H new ATOM 345 N PRO A 23 18.953 16.034 20.385 1.00 0.00 N ATOM 346 CA PRO A 23 17.728 15.218 20.362 1.00 0.00 C ATOM 347 C PRO A 23 16.542 15.801 21.162 1.00 0.00 C ATOM 348 O PRO A 23 15.431 15.292 21.059 1.00 0.00 O ATOM 349 CB PRO A 23 18.123 13.852 20.918 1.00 0.00 C ATOM 350 CG PRO A 23 19.623 13.763 20.658 1.00 0.00 C ATOM 351 CD PRO A 23 20.067 15.214 20.842 1.00 0.00 C ATOM 0 HA PRO A 23 17.359 15.176 19.337 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.898 13.774 21.982 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.584 13.047 20.418 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.119 13.093 21.360 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.842 13.394 19.656 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.302 15.421 21.886 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.968 15.423 20.265 1.00 0.00 H new ATOM 359 N ARG A 24 16.743 16.851 21.985 1.00 0.00 N ATOM 360 CA ARG A 24 15.719 17.534 22.794 1.00 0.00 C ATOM 361 C ARG A 24 15.601 19.025 22.444 1.00 0.00 C ATOM 362 O ARG A 24 14.491 19.532 22.350 1.00 0.00 O ATOM 363 CB ARG A 24 15.958 17.353 24.302 1.00 0.00 C ATOM 364 CG ARG A 24 15.192 16.147 24.876 1.00 0.00 C ATOM 365 CD ARG A 24 15.228 16.148 26.416 1.00 0.00 C ATOM 366 NE ARG A 24 14.171 15.281 26.983 1.00 0.00 N ATOM 367 CZ ARG A 24 14.272 14.177 27.706 1.00 0.00 C ATOM 368 NH1 ARG A 24 15.425 13.704 28.096 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.195 13.533 28.051 1.00 0.00 N ATOM 0 H ARG A 24 17.668 17.263 22.107 1.00 0.00 H new ATOM 0 HA ARG A 24 14.771 17.057 22.544 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.025 17.223 24.485 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.652 18.258 24.827 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.158 16.173 24.533 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.629 15.222 24.500 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.204 15.805 26.759 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.101 17.166 26.783 1.00 0.00 H new ATOM 0 HE ARG A 24 13.216 15.581 26.786 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.287 14.189 27.844 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.464 12.850 28.652 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.280 13.880 27.764 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.266 12.682 28.608 1.00 0.00 H new ATOM 383 N THR A 25 16.715 19.735 22.293 1.00 0.00 N ATOM 384 CA THR A 25 16.751 21.167 21.986 1.00 0.00 C ATOM 385 C THR A 25 17.709 21.445 20.827 1.00 0.00 C ATOM 386 O THR A 25 18.901 21.162 20.893 1.00 0.00 O ATOM 387 CB THR A 25 17.024 22.035 23.237 1.00 0.00 C ATOM 388 OG1 THR A 25 16.943 23.402 22.903 1.00 0.00 O ATOM 389 CG2 THR A 25 18.366 21.805 23.926 1.00 0.00 C ATOM 0 H THR A 25 17.644 19.322 22.382 1.00 0.00 H new ATOM 0 HA THR A 25 15.757 21.467 21.654 1.00 0.00 H new ATOM 0 HB THR A 25 16.255 21.727 23.945 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.115 23.944 23.701 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.450 22.466 24.789 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.433 20.768 24.255 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.175 22.017 23.227 1.00 0.00 H new ATOM 397 N ASN A 26 17.146 21.956 19.728 1.00 0.00 N ATOM 398 CA ASN A 26 17.830 22.250 18.462 1.00 0.00 C ATOM 399 C ASN A 26 17.916 23.761 18.141 1.00 0.00 C ATOM 400 O ASN A 26 18.851 24.199 17.480 1.00 0.00 O ATOM 401 CB ASN A 26 17.106 21.474 17.350 1.00 0.00 C ATOM 402 CG ASN A 26 15.608 21.766 17.295 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.178 22.862 16.983 1.00 0.00 O ATOM 404 ND2 ASN A 26 14.772 20.830 17.683 1.00 0.00 N ATOM 0 H ASN A 26 16.153 22.188 19.694 1.00 0.00 H new ATOM 0 HA ASN A 26 18.869 21.930 18.543 1.00 0.00 H new ATOM 0 HB2 ASN A 26 17.555 21.725 16.389 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.257 20.405 17.503 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.771 21.024 17.721 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.124 19.909 17.946 1.00 0.00 H new ATOM 411 N THR A 27 16.964 24.557 18.633 1.00 0.00 N ATOM 412 CA THR A 27 16.846 26.000 18.400 1.00 0.00 C ATOM 413 C THR A 27 16.462 26.733 19.696 1.00 0.00 C ATOM 414 O THR A 27 15.954 26.126 20.644 1.00 0.00 O ATOM 415 CB THR A 27 15.792 26.277 17.300 1.00 0.00 C ATOM 416 OG1 THR A 27 14.614 25.534 17.501 1.00 0.00 O ATOM 417 CG2 THR A 27 16.294 25.929 15.902 1.00 0.00 C ATOM 0 H THR A 27 16.220 24.198 19.232 1.00 0.00 H new ATOM 0 HA THR A 27 17.814 26.374 18.068 1.00 0.00 H new ATOM 0 HB THR A 27 15.595 27.347 17.372 1.00 0.00 H new ATOM 0 HG1 THR A 27 14.786 24.589 17.307 1.00 0.00 H new ATOM 0 HG21 THR A 27 15.514 26.143 15.171 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.178 26.524 15.674 1.00 0.00 H new ATOM 0 HG23 THR A 27 16.549 24.870 15.860 1.00 0.00 H new ATOM 425 N GLY A 28 16.747 28.040 19.766 1.00 0.00 N ATOM 426 CA GLY A 28 16.423 28.905 20.912 1.00 0.00 C ATOM 427 C GLY A 28 17.592 29.716 21.468 1.00 0.00 C ATOM 428 O GLY A 28 17.471 30.917 21.672 1.00 0.00 O ATOM 0 H GLY A 28 17.220 28.538 19.012 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.633 29.594 20.614 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.020 28.284 21.712 1.00 0.00 H new ATOM 432 N SER A 29 18.743 29.087 21.716 1.00 0.00 N ATOM 433 CA SER A 29 19.958 29.742 22.230 1.00 0.00 C ATOM 434 C SER A 29 21.186 29.290 21.448 1.00 0.00 C ATOM 435 O SER A 29 21.485 28.101 21.404 1.00 0.00 O ATOM 436 CB SER A 29 20.165 29.419 23.718 1.00 0.00 C ATOM 437 OG SER A 29 19.142 29.989 24.513 1.00 0.00 O ATOM 0 H SER A 29 18.864 28.086 21.563 1.00 0.00 H new ATOM 0 HA SER A 29 19.828 30.817 22.110 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.180 28.338 23.860 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.135 29.796 24.043 1.00 0.00 H new ATOM 0 HG SER A 29 19.297 29.767 25.455 1.00 0.00 H new ATOM 443 N GLY A 30 21.907 30.234 20.842 1.00 0.00 N ATOM 444 CA GLY A 30 23.127 29.935 20.063 1.00 0.00 C ATOM 445 C GLY A 30 24.107 31.111 19.991 1.00 0.00 C ATOM 446 O GLY A 30 24.862 31.359 20.933 1.00 0.00 O ATOM 0 H GLY A 30 21.670 31.226 20.872 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.632 29.078 20.508 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.842 29.647 19.051 1.00 0.00 H new ATOM 450 N THR A 31 24.133 31.832 18.861 1.00 0.00 N ATOM 451 CA THR A 31 25.034 32.962 18.594 1.00 0.00 C ATOM 452 C THR A 31 24.297 34.150 17.926 1.00 0.00 C ATOM 453 O THR A 31 23.968 34.029 16.747 1.00 0.00 O ATOM 454 CB THR A 31 26.255 32.504 17.789 1.00 0.00 C ATOM 455 OG1 THR A 31 27.111 33.580 17.466 1.00 0.00 O ATOM 456 CG2 THR A 31 25.984 31.767 16.462 1.00 0.00 C ATOM 0 H THR A 31 23.505 31.638 18.081 1.00 0.00 H new ATOM 0 HA THR A 31 25.395 33.334 19.553 1.00 0.00 H new ATOM 0 HB THR A 31 26.704 31.790 18.480 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.877 33.246 16.955 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.932 31.499 15.994 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.408 30.863 16.659 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.420 32.417 15.793 1.00 0.00 H new ATOM 464 N PRO A 32 24.035 35.273 18.635 1.00 0.00 N ATOM 465 CA PRO A 32 23.305 36.423 18.074 1.00 0.00 C ATOM 466 C PRO A 32 23.850 36.963 16.733 1.00 0.00 C ATOM 467 O PRO A 32 23.127 37.595 15.973 1.00 0.00 O ATOM 468 CB PRO A 32 23.326 37.485 19.200 1.00 0.00 C ATOM 469 CG PRO A 32 23.520 36.687 20.498 1.00 0.00 C ATOM 470 CD PRO A 32 24.392 35.506 20.039 1.00 0.00 C ATOM 0 HA PRO A 32 22.295 36.124 17.793 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.135 38.200 19.052 1.00 0.00 H new ATOM 0 HB3 PRO A 32 22.397 38.055 19.222 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.013 37.280 21.268 1.00 0.00 H new ATOM 0 HG3 PRO A 32 22.570 36.352 20.914 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.452 35.739 20.140 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.201 34.620 20.644 1.00 0.00 H new HETATM 478 N NH2 A 33 25.135 36.796 16.478 1.00 0.00 N TER 481 NH2 A 33