USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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+ -112:sc= 0.0422 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0326 X(o=-0.033,f=-0.018) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 HIS : no HD1:sc= -0.0177 X(o=-0.018,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.225 15.237 23.652 1.00 0.00 N ATOM 2 CA ALA A 1 11.373 14.881 22.230 1.00 0.00 C ATOM 3 C ALA A 1 12.656 14.088 22.000 1.00 0.00 C ATOM 4 O ALA A 1 13.642 14.269 22.720 1.00 0.00 O ATOM 5 CB ALA A 1 11.336 16.127 21.335 1.00 0.00 C ATOM 0 H1 ALA A 1 10.421 14.717 24.058 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.094 14.987 24.165 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.055 16.259 23.738 1.00 0.00 H new ATOM 0 HA ALA A 1 10.527 14.250 21.957 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.448 15.830 20.292 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.384 16.641 21.466 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.150 16.797 21.610 1.00 0.00 H new ATOM 13 N PHE A 2 12.664 13.232 20.978 1.00 0.00 N ATOM 14 CA PHE A 2 13.865 12.561 20.463 1.00 0.00 C ATOM 15 C PHE A 2 14.709 13.517 19.586 1.00 0.00 C ATOM 16 O PHE A 2 14.214 14.559 19.143 1.00 0.00 O ATOM 17 CB PHE A 2 13.435 11.320 19.670 1.00 0.00 C ATOM 18 CG PHE A 2 12.810 10.203 20.487 1.00 0.00 C ATOM 19 CD1 PHE A 2 11.426 10.193 20.747 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.607 9.140 20.960 1.00 0.00 C ATOM 21 CE1 PHE A 2 10.844 9.137 21.471 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.020 8.080 21.676 1.00 0.00 C ATOM 23 CZ PHE A 2 11.640 8.076 21.930 1.00 0.00 C ATOM 0 H PHE A 2 11.816 12.978 20.471 1.00 0.00 H new ATOM 0 HA PHE A 2 14.495 12.258 21.299 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.723 11.629 18.905 1.00 0.00 H new ATOM 0 HB3 PHE A 2 14.307 10.922 19.151 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.807 11.002 20.388 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.671 9.139 20.772 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.783 9.143 21.674 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.634 7.266 22.032 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.192 7.259 22.477 1.00 0.00 H new ATOM 33 N CYS A 3 15.977 13.181 19.327 1.00 0.00 N ATOM 34 CA CYS A 3 16.892 14.009 18.528 1.00 0.00 C ATOM 35 C CYS A 3 16.486 14.111 17.034 1.00 0.00 C ATOM 36 O CYS A 3 15.719 13.290 16.524 1.00 0.00 O ATOM 37 CB CYS A 3 18.329 13.472 18.694 1.00 0.00 C ATOM 38 SG CYS A 3 19.609 14.758 18.723 1.00 0.00 S ATOM 0 H CYS A 3 16.403 12.319 19.668 1.00 0.00 H new ATOM 0 HA CYS A 3 16.835 15.030 18.905 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.385 12.899 19.619 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.543 12.782 17.878 1.00 0.00 H new ATOM 43 N ASN A 4 17.020 15.101 16.309 1.00 0.00 N ATOM 44 CA ASN A 4 16.930 15.220 14.845 1.00 0.00 C ATOM 45 C ASN A 4 18.327 15.394 14.217 1.00 0.00 C ATOM 46 O ASN A 4 19.321 15.541 14.931 1.00 0.00 O ATOM 47 CB ASN A 4 16.027 16.419 14.479 1.00 0.00 C ATOM 48 CG ASN A 4 14.545 16.168 14.642 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.859 16.862 15.381 1.00 0.00 O ATOM 50 ND2 ASN A 4 14.001 15.235 13.904 1.00 0.00 N ATOM 0 H ASN A 4 17.543 15.866 16.736 1.00 0.00 H new ATOM 0 HA ASN A 4 16.495 14.303 14.447 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.308 17.270 15.099 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.222 16.701 13.444 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.994 15.079 13.940 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.584 14.664 13.292 1.00 0.00 H new ATOM 57 N LEU A 5 18.397 15.397 12.881 1.00 0.00 N ATOM 58 CA LEU A 5 19.583 15.788 12.118 1.00 0.00 C ATOM 59 C LEU A 5 19.186 16.677 10.930 1.00 0.00 C ATOM 60 O LEU A 5 19.316 17.895 11.037 1.00 0.00 O ATOM 61 CB LEU A 5 20.421 14.546 11.762 1.00 0.00 C ATOM 62 CG LEU A 5 21.911 14.808 11.484 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.163 15.813 10.365 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.660 15.275 12.732 1.00 0.00 C ATOM 0 H LEU A 5 17.613 15.121 12.290 1.00 0.00 H new ATOM 0 HA LEU A 5 20.242 16.409 12.725 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.343 13.830 12.580 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.983 14.074 10.882 1.00 0.00 H new ATOM 0 HG LEU A 5 22.293 13.839 11.163 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.236 15.944 10.229 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.722 15.444 9.439 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.711 16.770 10.626 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.708 15.447 12.485 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.217 16.202 13.097 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.590 14.510 13.506 1.00 0.00 H new ATOM 76 N ARG A 6 18.584 16.145 9.857 1.00 0.00 N ATOM 77 CA ARG A 6 18.085 16.958 8.726 1.00 0.00 C ATOM 78 C ARG A 6 17.068 18.011 9.179 1.00 0.00 C ATOM 79 O ARG A 6 17.198 19.185 8.854 1.00 0.00 O ATOM 80 CB ARG A 6 17.506 16.021 7.647 1.00 0.00 C ATOM 81 CG ARG A 6 16.944 16.720 6.391 1.00 0.00 C ATOM 82 CD ARG A 6 17.879 17.748 5.733 1.00 0.00 C ATOM 83 NE ARG A 6 19.260 17.255 5.589 1.00 0.00 N ATOM 84 CZ ARG A 6 19.733 16.446 4.656 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.009 15.908 3.723 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.983 16.108 4.633 1.00 0.00 N ATOM 0 H ARG A 6 18.427 15.144 9.743 1.00 0.00 H new ATOM 0 HA ARG A 6 18.918 17.516 8.298 1.00 0.00 H new ATOM 0 HB2 ARG A 6 18.287 15.327 7.336 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.711 15.426 8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 6 16.694 15.958 5.653 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.014 17.220 6.660 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.488 18.011 4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.884 18.661 6.329 1.00 0.00 H new ATOM 0 HE ARG A 6 19.928 17.575 6.290 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.008 16.101 3.679 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.441 15.292 3.034 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.622 16.467 5.343 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.329 15.483 3.905 1.00 0.00 H new ATOM 100 N ARG A 7 16.106 17.625 10.020 1.00 0.00 N ATOM 101 CA ARG A 7 15.108 18.552 10.601 1.00 0.00 C ATOM 102 C ARG A 7 15.723 19.557 11.585 1.00 0.00 C ATOM 103 O ARG A 7 15.218 20.671 11.718 1.00 0.00 O ATOM 104 CB ARG A 7 13.975 17.750 11.257 1.00 0.00 C ATOM 105 CG ARG A 7 13.103 17.015 10.227 1.00 0.00 C ATOM 106 CD ARG A 7 12.018 16.198 10.935 1.00 0.00 C ATOM 107 NE ARG A 7 11.155 15.506 9.965 1.00 0.00 N ATOM 108 CZ ARG A 7 10.368 14.477 10.199 1.00 0.00 C ATOM 109 NH1 ARG A 7 10.244 13.917 11.370 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.672 13.997 9.217 1.00 0.00 N ATOM 0 H ARG A 7 15.989 16.658 10.324 1.00 0.00 H new ATOM 0 HA ARG A 7 14.701 19.148 9.784 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.401 17.025 11.951 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.350 18.423 11.844 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.642 17.735 9.551 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.724 16.358 9.618 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.483 15.468 11.598 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.413 16.856 11.559 1.00 0.00 H new ATOM 0 HE ARG A 7 11.168 15.862 9.009 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.773 14.275 12.165 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.618 13.121 11.491 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.742 14.416 8.290 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.054 13.200 9.371 1.00 0.00 H new ATOM 124 N CYS A 8 16.820 19.192 12.248 1.00 0.00 N ATOM 125 CA CYS A 8 17.633 20.118 13.047 1.00 0.00 C ATOM 126 C CYS A 8 18.356 21.160 12.153 1.00 0.00 C ATOM 127 O CYS A 8 18.297 22.356 12.430 1.00 0.00 O ATOM 128 CB CYS A 8 18.594 19.284 13.913 1.00 0.00 C ATOM 129 SG CYS A 8 19.740 20.188 14.976 1.00 0.00 S ATOM 0 H CYS A 8 17.176 18.236 12.248 1.00 0.00 H new ATOM 0 HA CYS A 8 16.998 20.710 13.706 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.996 18.626 14.543 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.179 18.646 13.250 1.00 0.00 H new ATOM 134 N GLU A 9 18.949 20.749 11.025 1.00 0.00 N ATOM 135 CA GLU A 9 19.567 21.659 10.039 1.00 0.00 C ATOM 136 C GLU A 9 18.575 22.666 9.434 1.00 0.00 C ATOM 137 O GLU A 9 18.923 23.840 9.280 1.00 0.00 O ATOM 138 CB GLU A 9 20.184 20.864 8.879 1.00 0.00 C ATOM 139 CG GLU A 9 21.398 20.007 9.248 1.00 0.00 C ATOM 140 CD GLU A 9 21.783 19.028 8.127 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.822 18.349 8.275 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.078 18.927 7.092 1.00 0.00 O1- ATOM 0 H GLU A 9 19.016 19.765 10.764 1.00 0.00 H new ATOM 0 HA GLU A 9 20.328 22.209 10.592 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.417 20.216 8.456 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.478 21.563 8.096 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.245 20.657 9.467 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.182 19.447 10.158 1.00 0.00 H new ATOM 149 N LEU A 10 17.336 22.241 9.136 1.00 0.00 N ATOM 150 CA LEU A 10 16.273 23.135 8.652 1.00 0.00 C ATOM 151 C LEU A 10 15.957 24.242 9.667 1.00 0.00 C ATOM 152 O LEU A 10 15.827 25.402 9.289 1.00 0.00 O ATOM 153 CB LEU A 10 14.993 22.341 8.322 1.00 0.00 C ATOM 154 CG LEU A 10 15.125 21.344 7.159 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.817 20.575 6.981 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.466 22.018 5.831 1.00 0.00 C ATOM 0 H LEU A 10 17.044 21.268 9.224 1.00 0.00 H new ATOM 0 HA LEU A 10 16.641 23.606 7.741 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.682 21.796 9.213 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.197 23.047 8.086 1.00 0.00 H new ATOM 0 HG LEU A 10 15.945 20.675 7.421 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.918 19.871 6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.588 20.030 7.897 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.010 21.275 6.764 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.546 21.262 5.049 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.681 22.728 5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.415 22.545 5.924 1.00 0.00 H new ATOM 168 N SER A 11 15.917 23.907 10.956 1.00 0.00 N ATOM 169 CA SER A 11 15.768 24.896 12.038 1.00 0.00 C ATOM 170 C SER A 11 16.950 25.874 12.112 1.00 0.00 C ATOM 171 O SER A 11 16.769 27.081 12.298 1.00 0.00 O ATOM 172 CB SER A 11 15.602 24.152 13.369 1.00 0.00 C ATOM 173 OG SER A 11 15.265 25.049 14.406 1.00 0.00 O ATOM 0 H SER A 11 15.986 22.944 11.286 1.00 0.00 H new ATOM 0 HA SER A 11 14.884 25.498 11.827 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.826 23.393 13.272 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.527 23.632 13.618 1.00 0.00 H new ATOM 0 HG SER A 11 15.162 24.554 15.246 1.00 0.00 H new ATOM 179 N CYS A 12 18.166 25.368 11.898 1.00 0.00 N ATOM 180 CA CYS A 12 19.406 26.140 11.890 1.00 0.00 C ATOM 181 C CYS A 12 19.552 27.109 10.697 1.00 0.00 C ATOM 182 O CYS A 12 20.403 28.000 10.737 1.00 0.00 O ATOM 183 CB CYS A 12 20.588 25.169 11.944 1.00 0.00 C ATOM 184 SG CYS A 12 20.780 24.214 13.475 1.00 0.00 S ATOM 0 H CYS A 12 18.318 24.375 11.720 1.00 0.00 H new ATOM 0 HA CYS A 12 19.385 26.783 12.770 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.493 24.469 11.114 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.504 25.736 11.778 1.00 0.00 H new ATOM 189 N ARG A 13 18.703 27.004 9.660 1.00 0.00 N ATOM 190 CA ARG A 13 18.603 27.998 8.567 1.00 0.00 C ATOM 191 C ARG A 13 18.357 29.416 9.085 1.00 0.00 C ATOM 192 O ARG A 13 18.782 30.380 8.447 1.00 0.00 O ATOM 193 CB ARG A 13 17.461 27.636 7.601 1.00 0.00 C ATOM 194 CG ARG A 13 17.710 26.353 6.790 1.00 0.00 C ATOM 195 CD ARG A 13 16.553 26.025 5.832 1.00 0.00 C ATOM 196 NE ARG A 13 15.275 25.824 6.542 1.00 0.00 N ATOM 197 CZ ARG A 13 14.105 25.549 6.002 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.931 25.360 4.723 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.039 25.428 6.728 1.00 0.00 N ATOM 0 H ARG A 13 18.059 26.221 9.552 1.00 0.00 H new ATOM 0 HA ARG A 13 19.563 27.974 8.051 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.540 27.520 8.172 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.306 28.465 6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.631 26.463 6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.858 25.518 7.475 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.441 26.835 5.111 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.797 25.126 5.267 1.00 0.00 H new ATOM 0 HE ARG A 13 15.300 25.907 7.558 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.725 25.423 4.086 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.001 25.150 4.360 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.095 25.546 7.740 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.144 25.215 6.288 1.00 0.00 H new ATOM 213 N SER A 14 17.742 29.555 10.267 1.00 0.00 N ATOM 214 CA SER A 14 17.397 30.871 10.826 1.00 0.00 C ATOM 215 C SER A 14 18.601 31.831 10.939 1.00 0.00 C ATOM 216 O SER A 14 18.467 33.005 10.582 1.00 0.00 O ATOM 217 CB SER A 14 16.656 30.696 12.152 1.00 0.00 C ATOM 218 OG SER A 14 15.979 31.890 12.492 1.00 0.00 O ATOM 0 H SER A 14 17.472 28.769 10.858 1.00 0.00 H new ATOM 0 HA SER A 14 16.728 31.360 10.118 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.944 29.875 12.074 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.362 30.432 12.940 1.00 0.00 H new ATOM 0 HG SER A 14 15.506 31.767 13.342 1.00 0.00 H new ATOM 224 N LEU A 15 19.795 31.334 11.305 1.00 0.00 N ATOM 225 CA LEU A 15 21.077 32.061 11.245 1.00 0.00 C ATOM 226 C LEU A 15 22.100 31.431 10.273 1.00 0.00 C ATOM 227 O LEU A 15 23.301 31.688 10.370 1.00 0.00 O ATOM 228 CB LEU A 15 21.619 32.242 12.678 1.00 0.00 C ATOM 229 CG LEU A 15 20.706 33.152 13.524 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.925 32.381 14.586 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.527 34.226 14.238 1.00 0.00 C ATOM 0 H LEU A 15 19.899 30.384 11.663 1.00 0.00 H new ATOM 0 HA LEU A 15 20.896 33.047 10.816 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.708 31.268 13.159 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.621 32.670 12.637 1.00 0.00 H new ATOM 0 HG LEU A 15 20.001 33.600 12.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.299 33.072 15.151 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.296 31.633 14.103 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.622 31.886 15.263 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.864 34.858 14.829 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.256 33.750 14.894 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.047 34.837 13.500 1.00 0.00 H new ATOM 243 N GLY A 16 21.648 30.609 9.320 1.00 0.00 N ATOM 244 CA GLY A 16 22.503 29.959 8.310 1.00 0.00 C ATOM 245 C GLY A 16 23.476 28.903 8.863 1.00 0.00 C ATOM 246 O GLY A 16 24.554 28.686 8.301 1.00 0.00 O ATOM 0 H GLY A 16 20.661 30.370 9.224 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.863 29.487 7.564 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.079 30.728 7.795 1.00 0.00 H new ATOM 250 N LEU A 17 23.148 28.288 10.000 1.00 0.00 N ATOM 251 CA LEU A 17 23.966 27.287 10.694 1.00 0.00 C ATOM 252 C LEU A 17 23.635 25.862 10.214 1.00 0.00 C ATOM 253 O LEU A 17 22.635 25.631 9.530 1.00 0.00 O ATOM 254 CB LEU A 17 23.769 27.415 12.219 1.00 0.00 C ATOM 255 CG LEU A 17 23.934 28.816 12.821 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.462 28.902 14.270 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.389 29.248 12.808 1.00 0.00 C ATOM 0 H LEU A 17 22.271 28.480 10.484 1.00 0.00 H new ATOM 0 HA LEU A 17 25.013 27.474 10.457 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.770 27.055 12.464 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.477 26.748 12.711 1.00 0.00 H new ATOM 0 HG LEU A 17 23.319 29.466 12.199 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.604 29.918 14.639 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.405 28.641 14.324 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.039 28.209 14.882 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.476 30.245 13.240 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.982 28.545 13.393 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.754 29.265 11.781 1.00 0.00 H new ATOM 269 N LEU A 18 24.443 24.890 10.635 1.00 0.00 N ATOM 270 CA LEU A 18 24.201 23.448 10.460 1.00 0.00 C ATOM 271 C LEU A 18 23.958 22.788 11.820 1.00 0.00 C ATOM 272 O LEU A 18 24.430 23.300 12.831 1.00 0.00 O ATOM 273 CB LEU A 18 25.381 22.811 9.707 1.00 0.00 C ATOM 274 CG LEU A 18 25.420 23.216 8.221 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.810 22.964 7.652 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.394 22.434 7.396 1.00 0.00 C ATOM 0 H LEU A 18 25.316 25.086 11.125 1.00 0.00 H new ATOM 0 HA LEU A 18 23.305 23.293 9.860 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.315 23.106 10.185 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.313 21.726 9.783 1.00 0.00 H new ATOM 0 HG LEU A 18 25.175 24.276 8.162 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.831 23.252 6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.542 23.553 8.205 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.054 21.905 7.743 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.451 22.747 6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.607 21.367 7.467 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.393 22.631 7.779 1.00 0.00 H new ATOM 288 N GLY A 19 23.205 21.686 11.860 1.00 0.00 N ATOM 289 CA GLY A 19 22.748 21.040 13.101 1.00 0.00 C ATOM 290 C GLY A 19 23.376 19.665 13.346 1.00 0.00 C ATOM 291 O GLY A 19 23.372 18.831 12.440 1.00 0.00 O ATOM 0 H GLY A 19 22.888 21.206 11.018 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.978 21.690 13.945 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.664 20.934 13.067 1.00 0.00 H new ATOM 295 N LYS A 20 23.900 19.421 14.558 1.00 0.00 N ATOM 296 CA LYS A 20 24.488 18.130 14.986 1.00 0.00 C ATOM 297 C LYS A 20 23.940 17.675 16.350 1.00 0.00 C ATOM 298 O LYS A 20 23.747 18.505 17.246 1.00 0.00 O ATOM 299 CB LYS A 20 26.029 18.200 15.018 1.00 0.00 C ATOM 300 CG LYS A 20 26.733 18.153 13.649 1.00 0.00 C ATOM 301 CD LYS A 20 26.876 19.505 12.927 1.00 0.00 C ATOM 302 CE LYS A 20 27.856 19.448 11.744 1.00 0.00 C ATOM 303 NZ LYS A 20 27.430 18.504 10.681 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.930 20.131 15.290 1.00 0.00 H new ATOM 0 HA LYS A 20 24.194 17.386 14.245 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.321 19.120 15.524 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.399 17.372 15.624 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.727 17.728 13.786 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.182 17.472 13.001 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.898 19.825 12.568 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.216 20.258 13.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.959 20.445 11.316 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.840 19.155 12.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.129 18.509 9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.358 17.545 11.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.504 18.795 10.309 1.00 0.00 H new ATOM 317 N CYS A 21 23.695 16.371 16.511 1.00 0.00 N ATOM 318 CA CYS A 21 23.122 15.780 17.726 1.00 0.00 C ATOM 319 C CYS A 21 24.198 15.513 18.799 1.00 0.00 C ATOM 320 O CYS A 21 25.192 14.826 18.543 1.00 0.00 O ATOM 321 CB CYS A 21 22.342 14.500 17.373 1.00 0.00 C ATOM 322 SG CYS A 21 21.409 13.791 18.766 1.00 0.00 S ATOM 0 H CYS A 21 23.893 15.682 15.786 1.00 0.00 H new ATOM 0 HA CYS A 21 22.427 16.499 18.159 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.649 14.722 16.561 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.042 13.752 17.000 1.00 0.00 H new ATOM 327 N ILE A 22 24.001 16.032 20.013 1.00 0.00 N ATOM 328 CA ILE A 22 24.951 15.926 21.132 1.00 0.00 C ATOM 329 C ILE A 22 24.926 14.516 21.752 1.00 0.00 C ATOM 330 O ILE A 22 25.982 13.901 21.937 1.00 0.00 O ATOM 331 CB ILE A 22 24.642 17.037 22.174 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.879 18.447 21.579 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.481 16.860 23.453 1.00 0.00 C ATOM 334 CD1 ILE A 22 24.151 19.560 22.333 1.00 0.00 C ATOM 0 H ILE A 22 23.157 16.551 20.255 1.00 0.00 H new ATOM 0 HA ILE A 22 25.966 16.077 20.763 1.00 0.00 H new ATOM 0 HB ILE A 22 23.589 16.942 22.437 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.948 18.658 21.581 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.555 18.452 20.538 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.239 17.654 24.159 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.258 15.893 23.904 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.541 16.908 23.202 1.00 0.00 H new ATOM 0 HD11 ILE A 22 24.363 20.519 21.860 1.00 0.00 H new ATOM 0 HD12 ILE A 22 23.077 19.373 22.309 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.493 19.582 23.368 1.00 0.00 H new ATOM 346 N GLY A 23 23.727 13.990 22.019 1.00 0.00 N ATOM 347 CA GLY A 23 23.484 12.650 22.577 1.00 0.00 C ATOM 348 C GLY A 23 22.009 12.389 22.922 1.00 0.00 C ATOM 349 O GLY A 23 21.509 11.280 22.718 1.00 0.00 O ATOM 0 H GLY A 23 22.863 14.504 21.847 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.820 11.900 21.861 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.087 12.524 23.476 1.00 0.00 H new ATOM 353 N GLU A 24 21.299 13.426 23.370 1.00 0.00 N ATOM 354 CA GLU A 24 19.845 13.466 23.586 1.00 0.00 C ATOM 355 C GLU A 24 19.152 14.563 22.749 1.00 0.00 C ATOM 356 O GLU A 24 17.966 14.434 22.432 1.00 0.00 O ATOM 357 CB GLU A 24 19.541 13.731 25.074 1.00 0.00 C ATOM 358 CG GLU A 24 20.132 12.721 26.075 1.00 0.00 C ATOM 359 CD GLU A 24 19.743 13.021 27.537 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.599 13.461 27.820 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.571 12.836 28.458 1.00 0.00 O1- ATOM 0 H GLU A 24 21.745 14.312 23.606 1.00 0.00 H new ATOM 0 HA GLU A 24 19.457 12.497 23.273 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.912 14.724 25.329 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.459 13.751 25.205 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.793 11.719 25.813 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.218 12.724 25.986 1.00 0.00 H new ATOM 368 N GLU A 25 19.870 15.631 22.385 1.00 0.00 N ATOM 369 CA GLU A 25 19.348 16.866 21.778 1.00 0.00 C ATOM 370 C GLU A 25 20.278 17.402 20.666 1.00 0.00 C ATOM 371 O GLU A 25 21.487 17.163 20.695 1.00 0.00 O ATOM 372 CB GLU A 25 19.169 17.872 22.935 1.00 0.00 C ATOM 373 CG GLU A 25 18.651 19.270 22.592 1.00 0.00 C ATOM 374 CD GLU A 25 17.225 19.260 22.034 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.276 19.628 22.773 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.055 19.007 20.819 1.00 0.00 O1- ATOM 0 H GLU A 25 20.882 15.662 22.511 1.00 0.00 H new ATOM 0 HA GLU A 25 18.397 16.686 21.277 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.485 17.430 23.660 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.132 17.985 23.433 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.681 19.892 23.487 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.318 19.729 21.862 1.00 0.00 H new ATOM 383 N CYS A 26 19.733 18.123 19.680 1.00 0.00 N ATOM 384 CA CYS A 26 20.478 18.684 18.544 1.00 0.00 C ATOM 385 C CYS A 26 20.506 20.216 18.549 1.00 0.00 C ATOM 386 O CYS A 26 19.470 20.868 18.727 1.00 0.00 O ATOM 387 CB CYS A 26 19.922 18.126 17.226 1.00 0.00 C ATOM 388 SG CYS A 26 20.817 18.648 15.742 1.00 0.00 S ATOM 0 H CYS A 26 18.737 18.339 19.648 1.00 0.00 H new ATOM 0 HA CYS A 26 21.518 18.373 18.644 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.933 17.037 17.276 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.880 18.430 17.130 1.00 0.00 H new ATOM 393 N LYS A 27 21.693 20.784 18.298 1.00 0.00 N ATOM 394 CA LYS A 27 21.981 22.228 18.292 1.00 0.00 C ATOM 395 C LYS A 27 22.902 22.640 17.139 1.00 0.00 C ATOM 396 O LYS A 27 23.608 21.808 16.560 1.00 0.00 O ATOM 397 CB LYS A 27 22.579 22.666 19.642 1.00 0.00 C ATOM 398 CG LYS A 27 21.519 22.722 20.751 1.00 0.00 C ATOM 399 CD LYS A 27 22.126 23.282 22.039 1.00 0.00 C ATOM 400 CE LYS A 27 21.055 23.377 23.126 1.00 0.00 C ATOM 401 NZ LYS A 27 21.649 23.801 24.409 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.519 20.225 18.083 1.00 0.00 H new ATOM 0 HA LYS A 27 21.031 22.740 18.139 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.369 21.972 19.930 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.041 23.647 19.532 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.684 23.346 20.434 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.120 21.724 20.933 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.941 22.641 22.375 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.553 24.267 21.851 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.285 24.087 22.824 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.567 22.410 23.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.905 23.859 25.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.367 23.109 24.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.094 24.734 24.294 1.00 0.00 H new ATOM 415 N CYS A 28 22.857 23.927 16.809 1.00 0.00 N ATOM 416 CA CYS A 28 23.508 24.515 15.640 1.00 0.00 C ATOM 417 C CYS A 28 25.020 24.803 15.806 1.00 0.00 C ATOM 418 O CYS A 28 25.518 24.908 16.929 1.00 0.00 O ATOM 419 CB CYS A 28 22.748 25.792 15.278 1.00 0.00 C ATOM 420 SG CYS A 28 20.969 25.600 14.963 1.00 0.00 S ATOM 0 H CYS A 28 22.349 24.614 17.366 1.00 0.00 H new ATOM 0 HA CYS A 28 23.467 23.776 14.840 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.878 26.510 16.088 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.209 26.226 14.391 1.00 0.00 H new ATOM 425 N VAL A 29 25.746 25.001 14.693 1.00 0.00 N ATOM 426 CA VAL A 29 27.194 25.317 14.655 1.00 0.00 C ATOM 427 C VAL A 29 27.549 26.306 13.523 1.00 0.00 C ATOM 428 O VAL A 29 26.967 26.220 12.434 1.00 0.00 O ATOM 429 CB VAL A 29 28.095 24.061 14.561 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.888 23.090 15.730 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.963 23.274 13.251 1.00 0.00 C ATOM 0 H VAL A 29 25.333 24.945 13.762 1.00 0.00 H new ATOM 0 HA VAL A 29 27.400 25.796 15.612 1.00 0.00 H new ATOM 0 HB VAL A 29 29.100 24.481 14.600 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.546 22.230 15.609 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.119 23.595 16.668 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.851 22.754 15.745 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.630 22.413 13.275 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.934 22.933 13.133 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.230 23.917 12.412 1.00 0.00 H new ATOM 441 N PRO A 30 28.490 27.251 13.745 1.00 0.00 N ATOM 442 CA PRO A 30 28.834 28.316 12.784 1.00 0.00 C ATOM 443 C PRO A 30 29.792 27.894 11.660 1.00 0.00 C ATOM 444 O PRO A 30 29.979 28.651 10.704 1.00 0.00 O ATOM 445 CB PRO A 30 29.453 29.422 13.645 1.00 0.00 C ATOM 446 CG PRO A 30 30.156 28.643 14.755 1.00 0.00 C ATOM 447 CD PRO A 30 29.219 27.460 14.994 1.00 0.00 C ATOM 0 HA PRO A 30 27.940 28.625 12.242 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.153 30.032 13.075 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.694 30.095 14.043 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.150 28.315 14.450 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.281 29.246 15.654 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.782 26.568 15.269 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.532 27.668 15.814 1.00 0.00 H new ATOM 455 N HIS A 31 30.415 26.719 11.782 1.00 0.00 N ATOM 456 CA HIS A 31 31.309 26.129 10.768 1.00 0.00 C ATOM 457 C HIS A 31 30.580 25.685 9.498 1.00 0.00 C ATOM 458 O HIS A 31 31.101 26.016 8.402 1.00 0.00 O ATOM 459 CB HIS A 31 32.109 24.979 11.411 1.00 0.00 C ATOM 460 CG HIS A 31 32.778 25.348 12.710 1.00 0.00 C ATOM 461 ND1 HIS A 31 33.764 26.328 12.862 1.00 0.00 N ATOM 462 CD2 HIS A 31 32.430 24.868 13.946 1.00 0.00 C ATOM 463 CE1 HIS A 31 33.979 26.416 14.185 1.00 0.00 C ATOM 464 NE2 HIS A 31 33.208 25.550 14.864 1.00 0.00 N ATOM 465 OXT HIS A 31 29.532 25.015 9.632 1.00 0.00 O1- ATOM 0 H HIS A 31 30.312 26.132 12.609 1.00 0.00 H new ATOM 0 HA HIS A 31 31.997 26.905 10.433 1.00 0.00 H new ATOM 0 HB2 HIS A 31 31.439 24.137 11.586 1.00 0.00 H new ATOM 0 HB3 HIS A 31 32.869 24.640 10.706 1.00 0.00 H new ATOM 0 HD2 HIS A 31 31.694 24.108 14.161 1.00 0.00 H new ATOM 0 HE1 HIS A 31 34.682 27.096 14.644 1.00 0.00 H new ATOM 0 HE2 HIS A 31 33.198 25.419 15.876 1.00 0.00 H new TER 473 HIS A 31