USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 245 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 1 ALA N :NH3+ 144:sc= 0.0203 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 68:sc= 0.165 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.101 13.957 20.813 1.00 0.00 N ATOM 2 CA ALA A 1 20.036 15.077 21.766 1.00 0.00 C ATOM 3 C ALA A 1 20.700 16.313 21.170 1.00 0.00 C ATOM 4 O ALA A 1 21.722 16.202 20.488 1.00 0.00 O ATOM 5 CB ALA A 1 20.664 14.722 23.121 1.00 0.00 C ATOM 0 H1 ALA A 1 20.240 13.067 21.332 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.213 13.908 20.274 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.896 14.104 20.158 1.00 0.00 H new ATOM 0 HA ALA A 1 18.983 15.292 21.950 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.593 15.579 23.791 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.134 13.875 23.557 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.712 14.459 22.979 1.00 0.00 H new ATOM 13 N PHE A 2 20.127 17.490 21.418 1.00 0.00 N ATOM 14 CA PHE A 2 20.625 18.790 20.953 1.00 0.00 C ATOM 15 C PHE A 2 21.565 19.459 21.972 1.00 0.00 C ATOM 16 O PHE A 2 21.470 19.217 23.176 1.00 0.00 O ATOM 17 CB PHE A 2 19.433 19.702 20.629 1.00 0.00 C ATOM 18 CG PHE A 2 18.336 19.023 19.831 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.213 18.501 20.497 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.469 18.845 18.439 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.232 17.794 19.783 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.477 18.154 17.722 1.00 0.00 C ATOM 23 CZ PHE A 2 16.355 17.633 18.393 1.00 0.00 C ATOM 0 H PHE A 2 19.272 17.571 21.968 1.00 0.00 H new ATOM 0 HA PHE A 2 21.217 18.623 20.053 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.011 20.076 21.562 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.792 20.567 20.071 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.104 18.644 21.562 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.332 19.239 17.924 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.383 17.374 20.302 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.576 18.023 16.655 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.589 17.110 17.840 1.00 0.00 H new ATOM 33 N CYS A 3 22.466 20.328 21.509 1.00 0.00 N ATOM 34 CA CYS A 3 23.361 21.109 22.373 1.00 0.00 C ATOM 35 C CYS A 3 22.671 22.336 23.007 1.00 0.00 C ATOM 36 O CYS A 3 21.762 22.939 22.429 1.00 0.00 O ATOM 37 CB CYS A 3 24.588 21.521 21.557 1.00 0.00 C ATOM 38 SG CYS A 3 24.178 22.568 20.143 1.00 0.00 S ATOM 0 H CYS A 3 22.598 20.513 20.515 1.00 0.00 H new ATOM 0 HA CYS A 3 23.661 20.481 23.212 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.286 22.052 22.204 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.099 20.626 21.203 1.00 0.00 H new ATOM 43 N ASN A 4 23.129 22.747 24.192 1.00 0.00 N ATOM 44 CA ASN A 4 22.665 23.938 24.914 1.00 0.00 C ATOM 45 C ASN A 4 23.426 25.201 24.450 1.00 0.00 C ATOM 46 O ASN A 4 24.228 25.783 25.190 1.00 0.00 O ATOM 47 CB ASN A 4 22.784 23.691 26.426 1.00 0.00 C ATOM 48 CG ASN A 4 22.072 22.441 26.909 1.00 0.00 C ATOM 49 OD1 ASN A 4 20.862 22.290 26.787 1.00 0.00 O ATOM 50 ND2 ASN A 4 22.805 21.520 27.482 1.00 0.00 N ATOM 0 H ASN A 4 23.859 22.243 24.695 1.00 0.00 H new ATOM 0 HA ASN A 4 21.615 24.122 24.686 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.839 23.619 26.689 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.381 24.553 26.957 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.370 20.666 27.832 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.811 21.656 27.578 1.00 0.00 H new ATOM 57 N LEU A 5 23.248 25.585 23.181 1.00 0.00 N ATOM 58 CA LEU A 5 24.029 26.653 22.547 1.00 0.00 C ATOM 59 C LEU A 5 23.815 28.035 23.196 1.00 0.00 C ATOM 60 O LEU A 5 24.797 28.734 23.443 1.00 0.00 O ATOM 61 CB LEU A 5 23.755 26.657 21.031 1.00 0.00 C ATOM 62 CG LEU A 5 24.524 27.737 20.239 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.045 27.637 20.389 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.184 27.608 18.755 1.00 0.00 C ATOM 0 H LEU A 5 22.556 25.162 22.563 1.00 0.00 H new ATOM 0 HA LEU A 5 25.086 26.440 22.710 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.011 25.678 20.627 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.686 26.799 20.869 1.00 0.00 H new ATOM 0 HG LEU A 5 24.215 28.699 20.648 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.521 28.426 19.806 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.315 27.748 21.439 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.383 26.666 20.028 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.724 28.368 18.191 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.473 26.619 18.400 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.112 27.745 18.614 1.00 0.00 H new ATOM 76 N ARG A 6 22.576 28.419 23.539 1.00 0.00 N ATOM 77 CA ARG A 6 22.266 29.711 24.192 1.00 0.00 C ATOM 78 C ARG A 6 22.927 29.866 25.570 1.00 0.00 C ATOM 79 O ARG A 6 23.368 30.967 25.906 1.00 0.00 O ATOM 80 CB ARG A 6 20.745 29.913 24.256 1.00 0.00 C ATOM 81 CG ARG A 6 20.373 31.312 24.771 1.00 0.00 C ATOM 82 CD ARG A 6 18.880 31.612 24.635 1.00 0.00 C ATOM 83 NE ARG A 6 18.042 30.716 25.443 1.00 0.00 N ATOM 84 CZ ARG A 6 16.732 30.758 25.564 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.999 31.703 25.042 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.163 29.802 26.229 1.00 0.00 N ATOM 0 H ARG A 6 21.752 27.842 23.372 1.00 0.00 H new ATOM 0 HA ARG A 6 22.699 30.501 23.578 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.317 29.766 23.264 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.306 29.158 24.908 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.663 31.398 25.818 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.942 32.061 24.220 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.693 32.644 24.933 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.591 31.526 23.588 1.00 0.00 H new ATOM 0 HE ARG A 6 18.526 29.985 25.965 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.439 32.455 24.511 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.987 31.690 25.165 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.728 29.056 26.634 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.150 29.796 26.347 1.00 0.00 H new ATOM 100 N ARG A 7 23.059 28.767 26.324 1.00 0.00 N ATOM 101 CA ARG A 7 23.856 28.682 27.566 1.00 0.00 C ATOM 102 C ARG A 7 25.365 28.790 27.287 1.00 0.00 C ATOM 103 O ARG A 7 26.078 29.480 28.017 1.00 0.00 O ATOM 104 CB ARG A 7 23.524 27.359 28.285 1.00 0.00 C ATOM 105 CG ARG A 7 22.116 27.298 28.911 1.00 0.00 C ATOM 106 CD ARG A 7 22.061 27.734 30.384 1.00 0.00 C ATOM 107 NE ARG A 7 21.982 29.197 30.570 1.00 0.00 N ATOM 108 CZ ARG A 7 22.262 29.856 31.687 1.00 0.00 C ATOM 109 NH1 ARG A 7 22.694 29.259 32.761 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.082 31.142 31.761 1.00 0.00 N ATOM 0 H ARG A 7 22.604 27.886 26.085 1.00 0.00 H new ATOM 0 HA ARG A 7 23.595 29.524 28.207 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.625 26.540 27.573 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.262 27.193 29.069 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.445 27.932 28.331 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.739 26.278 28.831 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.197 27.270 30.859 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.946 27.359 30.898 1.00 0.00 H new ATOM 0 HE ARG A 7 21.685 29.751 29.767 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.829 28.248 32.763 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.898 29.803 33.600 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.722 31.654 30.955 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.301 31.639 32.625 1.00 0.00 H new ATOM 124 N CYS A 8 25.850 28.158 26.218 1.00 0.00 N ATOM 125 CA CYS A 8 27.263 28.126 25.817 1.00 0.00 C ATOM 126 C CYS A 8 27.794 29.488 25.326 1.00 0.00 C ATOM 127 O CYS A 8 28.836 29.942 25.796 1.00 0.00 O ATOM 128 CB CYS A 8 27.395 27.011 24.762 1.00 0.00 C ATOM 129 SG CYS A 8 29.057 26.524 24.228 1.00 0.00 S ATOM 0 H CYS A 8 25.250 27.634 25.582 1.00 0.00 H new ATOM 0 HA CYS A 8 27.892 27.912 26.681 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.898 26.123 25.153 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.840 27.323 23.877 1.00 0.00 H new ATOM 134 N GLU A 9 27.055 30.198 24.465 1.00 0.00 N ATOM 135 CA GLU A 9 27.445 31.524 23.938 1.00 0.00 C ATOM 136 C GLU A 9 27.424 32.662 24.976 1.00 0.00 C ATOM 137 O GLU A 9 27.867 33.776 24.695 1.00 0.00 O ATOM 138 CB GLU A 9 26.574 31.896 22.734 1.00 0.00 C ATOM 139 CG GLU A 9 25.106 32.172 23.082 1.00 0.00 C ATOM 140 CD GLU A 9 24.470 33.181 22.127 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.354 34.372 22.503 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.059 32.786 21.009 1.00 0.00 O1- ATOM 0 H GLU A 9 26.158 29.870 24.107 1.00 0.00 H new ATOM 0 HA GLU A 9 28.487 31.419 23.637 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.995 32.780 22.255 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.617 31.087 22.005 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.544 31.238 23.049 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.040 32.548 24.103 1.00 0.00 H new ATOM 149 N LEU A 10 26.894 32.387 26.166 1.00 0.00 N ATOM 150 CA LEU A 10 26.959 33.225 27.347 1.00 0.00 C ATOM 151 C LEU A 10 28.120 32.770 28.252 1.00 0.00 C ATOM 152 O LEU A 10 28.954 33.580 28.643 1.00 0.00 O ATOM 153 CB LEU A 10 25.557 33.163 27.988 1.00 0.00 C ATOM 154 CG LEU A 10 25.529 33.452 29.488 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.955 34.879 29.837 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.128 33.220 30.041 1.00 0.00 C ATOM 0 H LEU A 10 26.380 31.522 26.335 1.00 0.00 H new ATOM 0 HA LEU A 10 27.188 34.269 27.132 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.909 33.878 27.482 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.136 32.173 27.814 1.00 0.00 H new ATOM 0 HG LEU A 10 26.248 32.769 29.939 1.00 0.00 H new ATOM 0 HD11 LEU A 10 25.913 35.017 30.917 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.974 35.050 29.489 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.283 35.588 29.354 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.120 33.429 31.111 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.424 33.882 29.537 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.837 32.183 29.872 1.00 0.00 H new ATOM 168 N SER A 11 28.231 31.471 28.545 1.00 0.00 N ATOM 169 CA SER A 11 29.196 30.969 29.536 1.00 0.00 C ATOM 170 C SER A 11 30.636 31.099 29.047 1.00 0.00 C ATOM 171 O SER A 11 31.500 31.567 29.791 1.00 0.00 O ATOM 172 CB SER A 11 28.901 29.518 29.937 1.00 0.00 C ATOM 173 OG SER A 11 29.794 29.115 30.964 1.00 0.00 O ATOM 0 H SER A 11 27.664 30.743 28.110 1.00 0.00 H new ATOM 0 HA SER A 11 29.081 31.596 30.420 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.871 29.428 30.281 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.006 28.863 29.072 1.00 0.00 H new ATOM 0 HG SER A 11 29.602 28.188 31.219 1.00 0.00 H new ATOM 179 N CYS A 12 30.879 30.764 27.777 1.00 0.00 N ATOM 180 CA CYS A 12 32.157 31.021 27.124 1.00 0.00 C ATOM 181 C CYS A 12 32.416 32.526 26.955 1.00 0.00 C ATOM 182 O CYS A 12 33.557 32.968 27.104 1.00 0.00 O ATOM 183 CB CYS A 12 32.174 30.310 25.766 1.00 0.00 C ATOM 184 SG CYS A 12 31.956 28.509 25.807 1.00 0.00 S ATOM 0 H CYS A 12 30.193 30.307 27.176 1.00 0.00 H new ATOM 0 HA CYS A 12 32.957 30.631 27.753 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.387 30.737 25.145 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.122 30.530 25.275 1.00 0.00 H new ATOM 189 N ARG A 13 31.368 33.336 26.725 1.00 0.00 N ATOM 190 CA ARG A 13 31.519 34.801 26.601 1.00 0.00 C ATOM 191 C ARG A 13 31.994 35.428 27.915 1.00 0.00 C ATOM 192 O ARG A 13 32.845 36.318 27.896 1.00 0.00 O ATOM 193 CB ARG A 13 30.219 35.433 26.072 1.00 0.00 C ATOM 194 CG ARG A 13 30.214 36.967 26.188 1.00 0.00 C ATOM 195 CD ARG A 13 29.072 37.632 25.415 1.00 0.00 C ATOM 196 NE ARG A 13 27.737 37.165 25.830 1.00 0.00 N ATOM 197 CZ ARG A 13 27.024 37.586 26.857 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.484 38.374 27.783 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.789 37.213 26.990 1.00 0.00 N ATOM 0 H ARG A 13 30.409 33.005 26.621 1.00 0.00 H new ATOM 0 HA ARG A 13 32.298 35.011 25.868 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.082 35.151 25.028 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.372 35.028 26.625 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.141 37.244 27.240 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.165 37.355 25.822 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.130 38.712 25.552 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.202 37.438 24.350 1.00 0.00 H new ATOM 0 HE ARG A 13 27.316 36.433 25.258 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.449 38.703 27.740 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.880 38.664 28.552 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.366 36.592 26.299 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.240 37.540 27.785 1.00 0.00 H new ATOM 213 N SER A 14 31.549 34.904 29.055 1.00 0.00 N ATOM 214 CA SER A 14 32.029 35.321 30.383 1.00 0.00 C ATOM 215 C SER A 14 33.502 34.950 30.662 1.00 0.00 C ATOM 216 O SER A 14 34.064 35.415 31.658 1.00 0.00 O ATOM 217 CB SER A 14 31.117 34.760 31.478 1.00 0.00 C ATOM 218 OG SER A 14 29.765 35.121 31.267 1.00 0.00 O ATOM 0 H SER A 14 30.840 34.172 29.090 1.00 0.00 H new ATOM 0 HA SER A 14 31.990 36.410 30.391 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.204 33.674 31.503 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.445 35.129 32.450 1.00 0.00 H new ATOM 0 HG SER A 14 29.426 34.667 30.467 1.00 0.00 H new ATOM 224 N LEU A 15 34.148 34.190 29.758 1.00 0.00 N ATOM 225 CA LEU A 15 35.581 33.859 29.728 1.00 0.00 C ATOM 226 C LEU A 15 36.326 34.513 28.543 1.00 0.00 C ATOM 227 O LEU A 15 37.537 34.325 28.413 1.00 0.00 O ATOM 228 CB LEU A 15 35.783 32.327 29.673 1.00 0.00 C ATOM 229 CG LEU A 15 35.004 31.505 30.712 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.246 30.014 30.480 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.395 31.853 32.149 1.00 0.00 C ATOM 0 H LEU A 15 33.647 33.764 28.978 1.00 0.00 H new ATOM 0 HA LEU A 15 36.006 34.262 30.648 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.501 31.979 28.679 1.00 0.00 H new ATOM 0 HB3 LEU A 15 36.845 32.116 29.795 1.00 0.00 H new ATOM 0 HG LEU A 15 33.949 31.749 30.584 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.691 29.436 31.219 1.00 0.00 H new ATOM 0 HD12 LEU A 15 34.909 29.742 29.480 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.310 29.799 30.575 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.815 31.243 32.842 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.457 31.657 32.295 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.192 32.907 32.336 1.00 0.00 H new ATOM 243 N GLY A 16 35.633 35.259 27.678 1.00 0.00 N ATOM 244 CA GLY A 16 36.202 35.844 26.455 1.00 0.00 C ATOM 245 C GLY A 16 36.390 34.856 25.295 1.00 0.00 C ATOM 246 O GLY A 16 37.348 34.975 24.520 1.00 0.00 O ATOM 0 H GLY A 16 34.645 35.478 27.807 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.554 36.655 26.122 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.168 36.287 26.697 1.00 0.00 H new ATOM 250 N LEU A 17 35.502 33.862 25.184 1.00 0.00 N ATOM 251 CA LEU A 17 35.512 32.824 24.148 1.00 0.00 C ATOM 252 C LEU A 17 34.166 32.721 23.407 1.00 0.00 C ATOM 253 O LEU A 17 33.095 32.966 23.967 1.00 0.00 O ATOM 254 CB LEU A 17 35.884 31.473 24.798 1.00 0.00 C ATOM 255 CG LEU A 17 37.335 31.393 25.302 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.570 30.250 26.290 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.343 31.228 24.169 1.00 0.00 C ATOM 0 H LEU A 17 34.727 33.755 25.839 1.00 0.00 H new ATOM 0 HA LEU A 17 36.255 33.095 23.398 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.210 31.287 25.634 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.719 30.676 24.073 1.00 0.00 H new ATOM 0 HG LEU A 17 37.488 32.347 25.806 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.613 30.251 26.606 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.927 30.383 27.160 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.337 29.300 25.809 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.350 31.177 24.583 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.129 30.310 23.622 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.271 32.079 23.492 1.00 0.00 H new ATOM 269 N LEU A 18 34.232 32.299 22.147 1.00 0.00 N ATOM 270 CA LEU A 18 33.085 31.905 21.339 1.00 0.00 C ATOM 271 C LEU A 18 32.508 30.581 21.863 1.00 0.00 C ATOM 272 O LEU A 18 33.233 29.589 21.963 1.00 0.00 O ATOM 273 CB LEU A 18 33.540 31.782 19.872 1.00 0.00 C ATOM 274 CG LEU A 18 32.475 31.234 18.904 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.249 32.144 18.812 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.068 31.092 17.504 1.00 0.00 C ATOM 0 H LEU A 18 35.116 32.220 21.645 1.00 0.00 H new ATOM 0 HA LEU A 18 32.296 32.654 21.402 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.856 32.765 19.522 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.414 31.133 19.832 1.00 0.00 H new ATOM 0 HG LEU A 18 32.161 30.267 19.297 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.528 31.714 18.117 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.792 32.239 19.797 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.553 33.129 18.456 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.309 30.704 16.825 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.406 32.066 17.152 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.913 30.404 17.535 1.00 0.00 H new ATOM 288 N GLY A 19 31.206 30.556 22.154 1.00 0.00 N ATOM 289 CA GLY A 19 30.466 29.332 22.454 1.00 0.00 C ATOM 290 C GLY A 19 30.133 28.577 21.166 1.00 0.00 C ATOM 291 O GLY A 19 29.420 29.106 20.304 1.00 0.00 O ATOM 0 H GLY A 19 30.630 31.397 22.188 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.056 28.696 23.113 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.547 29.577 22.987 1.00 0.00 H new ATOM 295 N LYS A 20 30.628 27.338 21.060 1.00 0.00 N ATOM 296 CA LYS A 20 30.566 26.441 19.912 1.00 0.00 C ATOM 297 C LYS A 20 29.808 25.161 20.277 1.00 0.00 C ATOM 298 O LYS A 20 30.193 24.448 21.200 1.00 0.00 O ATOM 299 CB LYS A 20 32.032 26.195 19.487 1.00 0.00 C ATOM 300 CG LYS A 20 32.274 24.966 18.605 1.00 0.00 C ATOM 301 CD LYS A 20 31.560 25.070 17.257 1.00 0.00 C ATOM 302 CE LYS A 20 31.677 23.709 16.569 1.00 0.00 C ATOM 303 NZ LYS A 20 31.082 23.717 15.213 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.121 26.907 21.842 1.00 0.00 H new ATOM 0 HA LYS A 20 30.012 26.865 19.074 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.389 27.077 18.955 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.640 26.098 20.387 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.345 24.846 18.438 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.931 24.073 19.128 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.513 25.340 17.397 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.011 25.850 16.643 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.728 23.427 16.502 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.182 22.952 17.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.183 22.775 14.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.073 23.961 15.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.571 24.421 14.623 1.00 0.00 H new ATOM 317 N CYS A 21 28.747 24.853 19.534 1.00 0.00 N ATOM 318 CA CYS A 21 28.056 23.568 19.595 1.00 0.00 C ATOM 319 C CYS A 21 28.859 22.508 18.825 1.00 0.00 C ATOM 320 O CYS A 21 28.965 22.594 17.598 1.00 0.00 O ATOM 321 CB CYS A 21 26.670 23.745 18.967 1.00 0.00 C ATOM 322 SG CYS A 21 25.682 22.239 18.827 1.00 0.00 S ATOM 0 H CYS A 21 28.337 25.501 18.861 1.00 0.00 H new ATOM 0 HA CYS A 21 27.957 23.236 20.629 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.112 24.471 19.559 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.793 24.172 17.972 1.00 0.00 H new ATOM 327 N ILE A 22 29.397 21.494 19.510 1.00 0.00 N ATOM 328 CA ILE A 22 30.070 20.351 18.864 1.00 0.00 C ATOM 329 C ILE A 22 29.047 19.406 18.211 1.00 0.00 C ATOM 330 O ILE A 22 29.274 18.912 17.105 1.00 0.00 O ATOM 331 CB ILE A 22 30.980 19.622 19.882 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.085 20.542 20.451 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.622 18.359 19.282 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.100 21.075 19.424 1.00 0.00 C ATOM 0 H ILE A 22 29.381 21.438 20.528 1.00 0.00 H new ATOM 0 HA ILE A 22 30.708 20.722 18.062 1.00 0.00 H new ATOM 0 HB ILE A 22 30.324 19.327 20.701 1.00 0.00 H new ATOM 0 HG12 ILE A 22 31.609 21.392 20.940 1.00 0.00 H new ATOM 0 HG13 ILE A 22 32.628 19.994 21.221 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.252 17.880 20.032 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.840 17.667 18.969 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.229 18.634 18.420 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.830 21.708 19.929 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.612 20.238 18.950 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.578 21.657 18.665 1.00 0.00 H new ATOM 346 N GLY A 23 27.893 19.219 18.855 1.00 0.00 N ATOM 347 CA GLY A 23 26.745 18.453 18.355 1.00 0.00 C ATOM 348 C GLY A 23 25.700 18.219 19.448 1.00 0.00 C ATOM 349 O GLY A 23 24.517 18.509 19.260 1.00 0.00 O ATOM 0 H GLY A 23 27.724 19.614 19.780 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.287 18.986 17.522 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.088 17.493 17.969 1.00 0.00 H new ATOM 353 N GLU A 24 26.157 17.787 20.624 1.00 0.00 N ATOM 354 CA GLU A 24 25.393 17.713 21.880 1.00 0.00 C ATOM 355 C GLU A 24 26.165 18.325 23.071 1.00 0.00 C ATOM 356 O GLU A 24 25.555 18.711 24.072 1.00 0.00 O ATOM 357 CB GLU A 24 24.900 16.278 22.146 1.00 0.00 C ATOM 358 CG GLU A 24 25.975 15.266 22.574 1.00 0.00 C ATOM 359 CD GLU A 24 25.432 13.823 22.570 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.337 13.554 23.121 1.00 0.00 O ATOM 361 OE2 GLU A 24 26.073 12.932 21.948 1.00 0.00 O1- ATOM 0 H GLU A 24 27.117 17.462 20.737 1.00 0.00 H new ATOM 0 HA GLU A 24 24.503 18.332 21.765 1.00 0.00 H new ATOM 0 HB2 GLU A 24 24.135 16.316 22.921 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.419 15.907 21.241 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.829 15.335 21.900 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.335 15.517 23.572 1.00 0.00 H new ATOM 368 N GLU A 25 27.485 18.507 22.940 1.00 0.00 N ATOM 369 CA GLU A 25 28.363 19.197 23.898 1.00 0.00 C ATOM 370 C GLU A 25 28.751 20.627 23.458 1.00 0.00 C ATOM 371 O GLU A 25 28.691 20.975 22.273 1.00 0.00 O ATOM 372 CB GLU A 25 29.626 18.346 24.146 1.00 0.00 C ATOM 373 CG GLU A 25 29.358 16.924 24.679 1.00 0.00 C ATOM 374 CD GLU A 25 28.649 16.862 26.045 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.601 17.872 26.785 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.189 15.760 26.434 1.00 0.00 O1- ATOM 0 H GLU A 25 27.995 18.162 22.127 1.00 0.00 H new ATOM 0 HA GLU A 25 27.798 19.311 24.823 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.183 18.269 23.212 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.265 18.870 24.857 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.753 16.387 23.948 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.309 16.396 24.756 1.00 0.00 H new ATOM 383 N CYS A 26 29.168 21.450 24.427 1.00 0.00 N ATOM 384 CA CYS A 26 29.657 22.826 24.273 1.00 0.00 C ATOM 385 C CYS A 26 31.201 22.902 24.269 1.00 0.00 C ATOM 386 O CYS A 26 31.885 22.126 24.943 1.00 0.00 O ATOM 387 CB CYS A 26 29.058 23.662 25.421 1.00 0.00 C ATOM 388 SG CYS A 26 29.737 25.328 25.733 1.00 0.00 S ATOM 0 H CYS A 26 29.173 21.154 25.403 1.00 0.00 H new ATOM 0 HA CYS A 26 29.341 23.220 23.307 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.990 23.770 25.230 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.161 23.085 26.340 1.00 0.00 H new ATOM 393 N LYS A 27 31.756 23.879 23.542 1.00 0.00 N ATOM 394 CA LYS A 27 33.183 24.247 23.515 1.00 0.00 C ATOM 395 C LYS A 27 33.353 25.771 23.596 1.00 0.00 C ATOM 396 O LYS A 27 32.525 26.509 23.063 1.00 0.00 O ATOM 397 CB LYS A 27 33.825 23.700 22.225 1.00 0.00 C ATOM 398 CG LYS A 27 35.161 22.964 22.412 1.00 0.00 C ATOM 399 CD LYS A 27 35.025 21.539 22.981 1.00 0.00 C ATOM 400 CE LYS A 27 35.210 21.460 24.500 1.00 0.00 C ATOM 401 NZ LYS A 27 35.218 20.052 24.960 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.196 24.466 22.924 1.00 0.00 H new ATOM 0 HA LYS A 27 33.681 23.809 24.380 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.119 23.020 21.749 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.981 24.531 21.537 1.00 0.00 H new ATOM 0 HG2 LYS A 27 35.671 22.912 21.450 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.795 23.550 23.078 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.041 21.147 22.723 1.00 0.00 H new ATOM 0 HD3 LYS A 27 35.761 20.894 22.501 1.00 0.00 H new ATOM 0 HE2 LYS A 27 36.145 21.944 24.782 1.00 0.00 H new ATOM 0 HE3 LYS A 27 34.407 22.004 24.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 35.345 20.025 25.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 34.315 19.600 24.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 36.000 19.541 24.502 1.00 0.00 H new ATOM 415 N CYS A 28 34.443 26.222 24.214 1.00 0.00 N ATOM 416 CA CYS A 28 34.857 27.626 24.302 1.00 0.00 C ATOM 417 C CYS A 28 36.157 27.825 23.495 1.00 0.00 C ATOM 418 O CYS A 28 37.191 27.244 23.830 1.00 0.00 O ATOM 419 CB CYS A 28 34.993 28.005 25.782 1.00 0.00 C ATOM 420 SG CYS A 28 33.543 27.763 26.850 1.00 0.00 S ATOM 0 H CYS A 28 35.092 25.594 24.688 1.00 0.00 H new ATOM 0 HA CYS A 28 34.113 28.292 23.864 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.819 27.430 26.201 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.277 29.056 25.835 1.00 0.00 H new ATOM 425 N VAL A 29 36.109 28.633 22.428 1.00 0.00 N ATOM 426 CA VAL A 29 37.159 28.745 21.384 1.00 0.00 C ATOM 427 C VAL A 29 37.374 30.201 20.911 1.00 0.00 C ATOM 428 O VAL A 29 36.568 31.068 21.252 1.00 0.00 O ATOM 429 CB VAL A 29 36.799 27.821 20.191 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.794 26.339 20.587 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.450 28.158 19.544 1.00 0.00 C ATOM 0 H VAL A 29 35.316 29.251 22.254 1.00 0.00 H new ATOM 0 HA VAL A 29 38.104 28.425 21.823 1.00 0.00 H new ATOM 0 HB VAL A 29 37.586 28.003 19.459 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.537 25.731 19.719 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.783 26.056 20.948 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.059 26.175 21.375 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.262 27.473 18.717 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.656 28.059 20.285 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.472 29.181 19.170 1.00 0.00 H new ATOM 441 N PRO A 30 38.438 30.518 20.143 1.00 0.00 N ATOM 442 CA PRO A 30 38.600 31.825 19.493 1.00 0.00 C ATOM 443 C PRO A 30 37.438 32.189 18.559 1.00 0.00 C ATOM 444 O PRO A 30 36.902 31.317 17.870 1.00 0.00 O ATOM 445 CB PRO A 30 39.920 31.750 18.714 1.00 0.00 C ATOM 446 CG PRO A 30 40.713 30.683 19.463 1.00 0.00 C ATOM 447 CD PRO A 30 39.630 29.710 19.932 1.00 0.00 C ATOM 0 HA PRO A 30 38.608 32.611 20.248 1.00 0.00 H new ATOM 0 HB2 PRO A 30 39.757 31.472 17.673 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.439 32.708 18.711 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.441 30.194 18.816 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.265 31.106 20.302 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.451 28.935 19.187 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.929 29.205 20.851 1.00 0.00 H new ATOM 455 N TYR A 31 37.088 33.478 18.483 1.00 0.00 N ATOM 456 CA TYR A 31 36.069 33.988 17.556 1.00 0.00 C ATOM 457 C TYR A 31 36.573 34.003 16.100 1.00 0.00 C ATOM 458 O TYR A 31 37.680 34.476 15.817 1.00 0.00 O ATOM 459 CB TYR A 31 35.618 35.398 17.969 1.00 0.00 C ATOM 460 CG TYR A 31 34.740 35.475 19.207 1.00 0.00 C ATOM 461 CD1 TYR A 31 35.307 35.661 20.485 1.00 0.00 C ATOM 462 CD2 TYR A 31 33.338 35.401 19.064 1.00 0.00 C ATOM 463 CE1 TYR A 31 34.475 35.781 21.618 1.00 0.00 C ATOM 464 CE2 TYR A 31 32.506 35.499 20.196 1.00 0.00 C ATOM 465 CZ TYR A 31 33.072 35.701 21.473 1.00 0.00 C ATOM 466 OH TYR A 31 32.259 35.868 22.551 1.00 0.00 O ATOM 0 H TYR A 31 37.506 34.202 19.067 1.00 0.00 H new ATOM 0 HA TYR A 31 35.218 33.309 17.609 1.00 0.00 H new ATOM 0 HB2 TYR A 31 36.505 36.008 18.137 1.00 0.00 H new ATOM 0 HB3 TYR A 31 35.077 35.845 17.135 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.380 35.712 20.596 1.00 0.00 H new ATOM 0 HD2 TYR A 31 32.902 35.269 18.085 1.00 0.00 H new ATOM 0 HE1 TYR A 31 34.910 35.934 22.595 1.00 0.00 H new ATOM 0 HE2 TYR A 31 31.434 35.420 20.087 1.00 0.00 H new ATOM 0 HH TYR A 31 31.324 35.782 22.272 1.00 0.00 H new ATOM 476 N ASN A 32 35.753 33.508 15.168 1.00 0.00 N ATOM 477 CA ASN A 32 36.072 33.396 13.734 1.00 0.00 C ATOM 478 C ASN A 32 35.863 34.703 12.971 1.00 0.00 C ATOM 479 O ASN A 32 36.729 35.050 12.134 1.00 0.00 O ATOM 480 CB ASN A 32 35.265 32.235 13.112 1.00 0.00 C ATOM 481 CG ASN A 32 35.303 30.960 13.929 1.00 0.00 C ATOM 482 OD1 ASN A 32 34.286 30.502 14.433 1.00 0.00 O ATOM 483 ND2 ASN A 32 36.469 30.406 14.152 1.00 0.00 N ATOM 484 OXT ASN A 32 34.852 35.383 13.250 1.00 0.00 O1- ATOM 0 H ASN A 32 34.820 33.163 15.393 1.00 0.00 H new ATOM 0 HA ASN A 32 37.136 33.177 13.647 1.00 0.00 H new ATOM 0 HB2 ASN A 32 34.228 32.548 12.992 1.00 0.00 H new ATOM 0 HB3 ASN A 32 35.653 32.028 12.114 1.00 0.00 H new ATOM 0 HD21 ASN A 32 36.537 29.584 14.751 1.00 0.00 H new ATOM 0 HD22 ASN A 32 37.309 30.797 13.726 1.00 0.00 H new TER 491 ASN A 32