USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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+ 176:sc= 1.29 (180deg=1.23) USER MOD Single : A 4 ASN : amide:sc= -0.0415 X(o=-0.041,f=-0.2) 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 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0648 X(o=-0.065,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.697 21.231 18.302 1.00 0.00 N ATOM 2 CA ALA A 1 11.269 22.400 18.998 1.00 0.00 C ATOM 3 C ALA A 1 12.165 23.251 18.085 1.00 0.00 C ATOM 4 O ALA A 1 12.469 22.879 16.946 1.00 0.00 O ATOM 5 CB ALA A 1 12.028 21.942 20.249 1.00 0.00 C ATOM 0 H1 ALA A 1 10.157 20.654 18.978 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.066 21.554 17.541 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.465 20.659 17.895 1.00 0.00 H new ATOM 0 HA ALA A 1 10.442 23.043 19.297 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.448 22.810 20.758 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.344 21.423 20.920 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.833 21.267 19.959 1.00 0.00 H new ATOM 13 N PHE A 2 12.616 24.398 18.597 1.00 0.00 N ATOM 14 CA PHE A 2 13.430 25.400 17.904 1.00 0.00 C ATOM 15 C PHE A 2 14.565 25.897 18.809 1.00 0.00 C ATOM 16 O PHE A 2 14.426 25.925 20.038 1.00 0.00 O ATOM 17 CB PHE A 2 12.529 26.566 17.474 1.00 0.00 C ATOM 18 CG PHE A 2 11.500 26.169 16.440 1.00 0.00 C ATOM 19 CD1 PHE A 2 11.843 26.194 15.077 1.00 0.00 C ATOM 20 CD2 PHE A 2 10.231 25.705 16.834 1.00 0.00 C ATOM 21 CE1 PHE A 2 10.923 25.753 14.113 1.00 0.00 C ATOM 22 CE2 PHE A 2 9.308 25.273 15.865 1.00 0.00 C ATOM 23 CZ PHE A 2 9.653 25.297 14.503 1.00 0.00 C ATOM 0 H PHE A 2 12.412 24.668 19.559 1.00 0.00 H new ATOM 0 HA PHE A 2 13.884 24.949 17.022 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.019 26.966 18.350 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.149 27.368 17.072 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.815 26.553 14.771 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.966 25.681 17.881 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.193 25.764 13.067 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.333 24.922 16.168 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.944 24.966 13.759 1.00 0.00 H new ATOM 33 N CYS A 3 15.673 26.343 18.216 1.00 0.00 N ATOM 34 CA CYS A 3 16.843 26.843 18.928 1.00 0.00 C ATOM 35 C CYS A 3 17.435 28.128 18.308 1.00 0.00 C ATOM 36 O CYS A 3 17.081 28.531 17.193 1.00 0.00 O ATOM 37 CB CYS A 3 17.861 25.705 18.985 1.00 0.00 C ATOM 38 SG CYS A 3 18.488 25.097 17.399 1.00 0.00 S ATOM 0 H CYS A 3 15.781 26.366 17.202 1.00 0.00 H new ATOM 0 HA CYS A 3 16.551 27.145 19.934 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.710 26.037 19.582 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.407 24.868 19.515 1.00 0.00 H new ATOM 43 N ASN A 4 18.333 28.783 19.049 1.00 0.00 N ATOM 44 CA ASN A 4 19.004 30.038 18.704 1.00 0.00 C ATOM 45 C ASN A 4 20.445 30.007 19.253 1.00 0.00 C ATOM 46 O ASN A 4 20.677 30.243 20.442 1.00 0.00 O ATOM 47 CB ASN A 4 18.206 31.222 19.284 1.00 0.00 C ATOM 48 CG ASN A 4 16.808 31.375 18.715 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.859 30.718 19.119 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.621 32.269 17.778 1.00 0.00 N ATOM 0 H ASN A 4 18.628 28.430 19.959 1.00 0.00 H new ATOM 0 HA ASN A 4 19.051 30.160 17.622 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.134 31.101 20.365 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.761 32.142 19.103 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.689 32.414 17.390 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.407 32.821 17.436 1.00 0.00 H new ATOM 57 N LEU A 5 21.421 29.705 18.393 1.00 0.00 N ATOM 58 CA LEU A 5 22.833 29.506 18.745 1.00 0.00 C ATOM 59 C LEU A 5 23.423 30.685 19.544 1.00 0.00 C ATOM 60 O LEU A 5 24.088 30.465 20.555 1.00 0.00 O ATOM 61 CB LEU A 5 23.634 29.245 17.449 1.00 0.00 C ATOM 62 CG LEU A 5 24.727 28.167 17.576 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.381 27.939 16.215 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.826 28.517 18.576 1.00 0.00 C ATOM 0 H LEU A 5 21.245 29.588 17.395 1.00 0.00 H new ATOM 0 HA LEU A 5 22.904 28.642 19.406 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.940 28.949 16.662 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.098 30.178 17.130 1.00 0.00 H new ATOM 0 HG LEU A 5 24.224 27.272 17.942 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.154 27.176 16.306 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.628 27.608 15.500 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.829 28.869 15.866 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.558 27.710 18.609 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.317 29.440 18.268 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.388 28.651 19.565 1.00 0.00 H new ATOM 76 N ARG A 6 23.106 31.929 19.161 1.00 0.00 N ATOM 77 CA ARG A 6 23.550 33.152 19.862 1.00 0.00 C ATOM 78 C ARG A 6 23.084 33.180 21.320 1.00 0.00 C ATOM 79 O ARG A 6 23.865 33.490 22.218 1.00 0.00 O ATOM 80 CB ARG A 6 23.029 34.378 19.088 1.00 0.00 C ATOM 81 CG ARG A 6 23.341 35.765 19.682 1.00 0.00 C ATOM 82 CD ARG A 6 24.796 36.219 19.544 1.00 0.00 C ATOM 83 NE ARG A 6 25.700 35.510 20.462 1.00 0.00 N ATOM 84 CZ ARG A 6 26.371 36.001 21.481 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.134 37.176 21.981 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.321 35.284 22.001 1.00 0.00 N ATOM 0 H ARG A 6 22.526 32.122 18.345 1.00 0.00 H new ATOM 0 HA ARG A 6 24.640 33.168 19.890 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.440 34.341 18.079 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.947 34.285 18.995 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.699 36.502 19.199 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.078 35.757 20.740 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.127 36.058 18.518 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.858 37.290 19.735 1.00 0.00 H new ATOM 0 HE ARG A 6 25.822 34.513 20.286 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.400 37.761 21.582 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.682 37.513 22.772 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.532 34.362 21.618 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.856 35.643 22.792 1.00 0.00 H new ATOM 100 N ARG A 7 21.821 32.816 21.564 1.00 0.00 N ATOM 101 CA ARG A 7 21.217 32.757 22.893 1.00 0.00 C ATOM 102 C ARG A 7 21.763 31.582 23.710 1.00 0.00 C ATOM 103 O ARG A 7 22.078 31.745 24.883 1.00 0.00 O ATOM 104 CB ARG A 7 19.697 32.638 22.733 1.00 0.00 C ATOM 105 CG ARG A 7 19.046 33.764 21.911 1.00 0.00 C ATOM 106 CD ARG A 7 17.518 33.607 21.942 1.00 0.00 C ATOM 107 NE ARG A 7 16.869 34.304 20.820 1.00 0.00 N ATOM 108 CZ ARG A 7 15.609 34.192 20.440 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.759 33.412 21.045 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.187 34.884 19.424 1.00 0.00 N ATOM 0 H ARG A 7 21.176 32.548 20.821 1.00 0.00 H new ATOM 0 HA ARG A 7 21.468 33.668 23.437 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.469 31.683 22.260 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.242 32.620 23.723 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.330 34.735 22.316 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.404 33.731 20.882 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.262 32.548 21.908 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.132 33.998 22.883 1.00 0.00 H new ATOM 0 HE ARG A 7 17.454 34.941 20.279 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.058 32.857 21.847 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.795 33.357 20.717 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.827 35.505 18.929 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.216 34.806 19.121 1.00 0.00 H new ATOM 124 N CYS A 8 21.968 30.434 23.067 1.00 0.00 N ATOM 125 CA CYS A 8 22.598 29.260 23.672 1.00 0.00 C ATOM 126 C CYS A 8 24.033 29.556 24.151 1.00 0.00 C ATOM 127 O CYS A 8 24.389 29.231 25.281 1.00 0.00 O ATOM 128 CB CYS A 8 22.559 28.129 22.636 1.00 0.00 C ATOM 129 SG CYS A 8 23.357 26.581 23.141 1.00 0.00 S ATOM 0 H CYS A 8 21.697 30.290 22.094 1.00 0.00 H new ATOM 0 HA CYS A 8 22.051 28.964 24.567 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.518 27.918 22.393 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.035 28.481 21.721 1.00 0.00 H new ATOM 134 N GLU A 9 24.837 30.252 23.340 1.00 0.00 N ATOM 135 CA GLU A 9 26.167 30.745 23.732 1.00 0.00 C ATOM 136 C GLU A 9 26.115 31.658 24.969 1.00 0.00 C ATOM 137 O GLU A 9 26.885 31.460 25.909 1.00 0.00 O ATOM 138 CB GLU A 9 26.818 31.460 22.535 1.00 0.00 C ATOM 139 CG GLU A 9 27.429 30.478 21.518 1.00 0.00 C ATOM 140 CD GLU A 9 28.936 30.311 21.719 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.356 30.080 22.872 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.711 30.451 20.736 1.00 0.00 O1- ATOM 0 H GLU A 9 24.582 30.493 22.382 1.00 0.00 H new ATOM 0 HA GLU A 9 26.777 29.888 24.017 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.071 32.077 22.035 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.596 32.132 22.897 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.941 29.508 21.612 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.235 30.836 20.507 1.00 0.00 H new ATOM 149 N LEU A 10 25.159 32.591 25.029 1.00 0.00 N ATOM 150 CA LEU A 10 24.952 33.466 26.190 1.00 0.00 C ATOM 151 C LEU A 10 24.446 32.718 27.433 1.00 0.00 C ATOM 152 O LEU A 10 24.761 33.130 28.552 1.00 0.00 O ATOM 153 CB LEU A 10 23.973 34.586 25.805 1.00 0.00 C ATOM 154 CG LEU A 10 24.563 35.619 24.834 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.452 36.558 24.379 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.660 36.460 25.490 1.00 0.00 C ATOM 0 H LEU A 10 24.502 32.762 24.268 1.00 0.00 H new ATOM 0 HA LEU A 10 25.922 33.882 26.463 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.087 34.141 25.353 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.647 35.097 26.710 1.00 0.00 H new ATOM 0 HG LEU A 10 24.999 35.077 23.995 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.860 37.296 23.689 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.673 35.984 23.878 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.028 37.066 25.245 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.049 37.177 24.768 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.246 36.994 26.345 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.467 35.808 25.825 1.00 0.00 H new ATOM 168 N SER A 11 23.705 31.620 27.259 1.00 0.00 N ATOM 169 CA SER A 11 23.288 30.734 28.352 1.00 0.00 C ATOM 170 C SER A 11 24.476 29.973 28.960 1.00 0.00 C ATOM 171 O SER A 11 24.601 29.882 30.187 1.00 0.00 O ATOM 172 CB SER A 11 22.217 29.752 27.859 1.00 0.00 C ATOM 173 OG SER A 11 21.754 28.960 28.937 1.00 0.00 O ATOM 0 H SER A 11 23.373 31.317 26.343 1.00 0.00 H new ATOM 0 HA SER A 11 22.866 31.358 29.139 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.385 30.300 27.416 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.629 29.113 27.078 1.00 0.00 H new ATOM 0 HG SER A 11 21.070 28.337 28.615 1.00 0.00 H new ATOM 179 N CYS A 12 25.378 29.469 28.110 1.00 0.00 N ATOM 180 CA CYS A 12 26.602 28.770 28.512 1.00 0.00 C ATOM 181 C CYS A 12 27.690 29.711 29.060 1.00 0.00 C ATOM 182 O CYS A 12 28.504 29.288 29.886 1.00 0.00 O ATOM 183 CB CYS A 12 27.137 27.981 27.315 1.00 0.00 C ATOM 184 SG CYS A 12 25.987 26.754 26.636 1.00 0.00 S ATOM 0 H CYS A 12 25.273 29.538 27.098 1.00 0.00 H new ATOM 0 HA CYS A 12 26.343 28.100 29.332 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.405 28.683 26.525 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.054 27.473 27.614 1.00 0.00 H new ATOM 189 N ARG A 13 27.684 30.996 28.670 1.00 0.00 N ATOM 190 CA ARG A 13 28.614 32.030 29.164 1.00 0.00 C ATOM 191 C ARG A 13 28.629 32.129 30.689 1.00 0.00 C ATOM 192 O ARG A 13 29.693 32.249 31.293 1.00 0.00 O ATOM 193 CB ARG A 13 28.225 33.390 28.552 1.00 0.00 C ATOM 194 CG ARG A 13 29.411 34.373 28.501 1.00 0.00 C ATOM 195 CD ARG A 13 30.027 34.460 27.099 1.00 0.00 C ATOM 196 NE ARG A 13 30.377 33.129 26.567 1.00 0.00 N ATOM 197 CZ ARG A 13 30.103 32.632 25.374 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.619 33.365 24.414 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.324 31.373 25.132 1.00 0.00 N ATOM 0 H ARG A 13 27.018 31.355 27.987 1.00 0.00 H new ATOM 0 HA ARG A 13 29.621 31.746 28.857 1.00 0.00 H new ATOM 0 HB2 ARG A 13 27.842 33.235 27.543 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.417 33.830 29.136 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.075 35.362 28.811 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.174 34.058 29.213 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.324 34.947 26.423 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.920 35.083 27.133 1.00 0.00 H new ATOM 0 HE ARG A 13 30.894 32.517 27.198 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.439 34.357 24.571 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.419 32.948 23.505 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.708 30.773 25.862 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.114 30.986 24.212 1.00 0.00 H new ATOM 213 N SER A 14 27.466 31.989 31.324 1.00 0.00 N ATOM 214 CA SER A 14 27.309 31.974 32.789 1.00 0.00 C ATOM 215 C SER A 14 28.062 30.827 33.469 1.00 0.00 C ATOM 216 O SER A 14 28.579 30.992 34.575 1.00 0.00 O ATOM 217 CB SER A 14 25.825 31.846 33.125 1.00 0.00 C ATOM 218 OG SER A 14 25.090 32.838 32.437 1.00 0.00 O ATOM 0 H SER A 14 26.582 31.880 30.827 1.00 0.00 H new ATOM 0 HA SER A 14 27.732 32.906 33.163 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.464 30.856 32.848 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.676 31.950 34.200 1.00 0.00 H new ATOM 0 HG SER A 14 24.139 32.750 32.655 1.00 0.00 H new ATOM 224 N LEU A 15 28.152 29.681 32.789 1.00 0.00 N ATOM 225 CA LEU A 15 28.861 28.480 33.234 1.00 0.00 C ATOM 226 C LEU A 15 30.371 28.565 32.964 1.00 0.00 C ATOM 227 O LEU A 15 31.154 27.885 33.626 1.00 0.00 O ATOM 228 CB LEU A 15 28.266 27.248 32.518 1.00 0.00 C ATOM 229 CG LEU A 15 26.729 27.151 32.500 1.00 0.00 C ATOM 230 CD1 LEU A 15 26.301 25.905 31.733 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.132 27.086 33.898 1.00 0.00 C ATOM 0 H LEU A 15 27.714 29.560 31.876 1.00 0.00 H new ATOM 0 HA LEU A 15 28.732 28.391 34.313 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.622 27.245 31.488 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.661 26.351 32.994 1.00 0.00 H new ATOM 0 HG LEU A 15 26.361 28.055 32.015 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.213 25.840 31.723 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.671 25.963 30.709 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.713 25.020 32.218 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.046 27.019 33.827 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.517 26.209 34.418 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.404 27.984 34.452 1.00 0.00 H new ATOM 243 N GLY A 16 30.783 29.393 32.000 1.00 0.00 N ATOM 244 CA GLY A 16 32.155 29.474 31.494 1.00 0.00 C ATOM 245 C GLY A 16 32.395 28.604 30.258 1.00 0.00 C ATOM 246 O GLY A 16 33.533 28.206 29.994 1.00 0.00 O ATOM 0 H GLY A 16 30.151 30.045 31.536 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.385 30.511 31.250 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.844 29.172 32.282 1.00 0.00 H new ATOM 250 N LEU A 17 31.327 28.271 29.524 1.00 0.00 N ATOM 251 CA LEU A 17 31.323 27.316 28.411 1.00 0.00 C ATOM 252 C LEU A 17 30.921 27.977 27.078 1.00 0.00 C ATOM 253 O LEU A 17 30.457 29.121 27.041 1.00 0.00 O ATOM 254 CB LEU A 17 30.391 26.132 28.744 1.00 0.00 C ATOM 255 CG LEU A 17 30.642 25.411 30.070 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.652 24.264 30.258 1.00 0.00 C ATOM 257 CD2 LEU A 17 32.052 24.837 30.193 1.00 0.00 C ATOM 0 H LEU A 17 30.406 28.675 29.696 1.00 0.00 H new ATOM 0 HA LEU A 17 32.340 26.947 28.281 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.364 26.497 28.745 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.469 25.401 27.939 1.00 0.00 H new ATOM 0 HG LEU A 17 30.513 26.172 30.839 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.849 23.765 31.207 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.635 24.657 30.259 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.764 23.549 29.443 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.160 24.340 31.157 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.223 24.117 29.393 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.781 25.644 30.117 1.00 0.00 H new ATOM 269 N LEU A 18 31.063 27.228 25.983 1.00 0.00 N ATOM 270 CA LEU A 18 30.551 27.595 24.661 1.00 0.00 C ATOM 271 C LEU A 18 29.230 26.874 24.402 1.00 0.00 C ATOM 272 O LEU A 18 29.106 25.698 24.742 1.00 0.00 O ATOM 273 CB LEU A 18 31.524 27.239 23.525 1.00 0.00 C ATOM 274 CG LEU A 18 32.940 27.844 23.549 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.936 29.357 23.764 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.873 27.192 24.569 1.00 0.00 C ATOM 0 H LEU A 18 31.547 26.330 25.990 1.00 0.00 H new ATOM 0 HA LEU A 18 30.418 28.677 24.667 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.628 26.154 23.506 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.056 27.530 22.585 1.00 0.00 H new ATOM 0 HG LEU A 18 33.331 27.630 22.554 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.962 29.726 23.772 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.383 29.838 22.957 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.460 29.588 24.717 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.851 27.672 24.526 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.456 27.307 25.569 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.979 26.132 24.340 1.00 0.00 H new ATOM 288 N GLY A 19 28.277 27.549 23.767 1.00 0.00 N ATOM 289 CA GLY A 19 26.988 26.968 23.375 1.00 0.00 C ATOM 290 C GLY A 19 26.940 26.504 21.919 1.00 0.00 C ATOM 291 O GLY A 19 27.575 27.104 21.049 1.00 0.00 O ATOM 0 H GLY A 19 28.375 28.530 23.504 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.769 26.120 24.024 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.202 27.706 23.538 1.00 0.00 H new ATOM 295 N LYS A 20 26.181 25.434 21.656 1.00 0.00 N ATOM 296 CA LYS A 20 25.794 24.941 20.322 1.00 0.00 C ATOM 297 C LYS A 20 24.375 24.364 20.386 1.00 0.00 C ATOM 298 O LYS A 20 24.004 23.754 21.387 1.00 0.00 O ATOM 299 CB LYS A 20 26.778 23.874 19.787 1.00 0.00 C ATOM 300 CG LYS A 20 28.221 24.356 19.524 1.00 0.00 C ATOM 301 CD LYS A 20 29.162 24.137 20.725 1.00 0.00 C ATOM 302 CE LYS A 20 30.463 24.952 20.647 1.00 0.00 C ATOM 303 NZ LYS A 20 31.306 24.581 19.489 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.798 24.856 22.404 1.00 0.00 H new ATOM 0 HA LYS A 20 25.825 25.783 19.630 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.815 23.052 20.502 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.376 23.471 18.858 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.621 23.830 18.657 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.203 25.417 19.273 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.634 24.399 21.642 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.411 23.078 20.792 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.218 26.013 20.587 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.032 24.808 21.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.169 25.162 19.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.565 23.576 19.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.777 24.744 18.608 1.00 0.00 H new ATOM 317 N CYS A 21 23.574 24.531 19.336 1.00 0.00 N ATOM 318 CA CYS A 21 22.309 23.799 19.206 1.00 0.00 C ATOM 319 C CYS A 21 22.598 22.372 18.709 1.00 0.00 C ATOM 320 O CYS A 21 23.272 22.206 17.689 1.00 0.00 O ATOM 321 CB CYS A 21 21.340 24.545 18.279 1.00 0.00 C ATOM 322 SG CYS A 21 19.794 23.648 17.975 1.00 0.00 S ATOM 0 H CYS A 21 23.775 25.165 18.562 1.00 0.00 H new ATOM 0 HA CYS A 21 21.823 23.732 20.179 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.107 25.516 18.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.834 24.734 17.326 1.00 0.00 H new ATOM 327 N ILE A 22 22.097 21.364 19.426 1.00 0.00 N ATOM 328 CA ILE A 22 22.332 19.935 19.195 1.00 0.00 C ATOM 329 C ILE A 22 20.973 19.220 19.219 1.00 0.00 C ATOM 330 O ILE A 22 20.410 18.974 20.286 1.00 0.00 O ATOM 331 CB ILE A 22 23.296 19.373 20.272 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.662 20.096 20.344 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.501 17.858 20.097 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.564 19.961 19.113 1.00 0.00 C ATOM 0 H ILE A 22 21.485 21.530 20.225 1.00 0.00 H new ATOM 0 HA ILE A 22 22.805 19.771 18.227 1.00 0.00 H new ATOM 0 HB ILE A 22 22.803 19.567 21.224 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.480 21.156 20.521 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.205 19.717 21.210 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.181 17.492 20.866 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.542 17.348 20.188 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.925 17.660 19.113 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.492 20.509 19.280 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.790 18.909 18.941 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.053 20.370 18.241 1.00 0.00 H new ATOM 346 N GLY A 23 20.413 18.920 18.046 1.00 0.00 N ATOM 347 CA GLY A 23 19.118 18.242 17.902 1.00 0.00 C ATOM 348 C GLY A 23 17.943 19.076 18.427 1.00 0.00 C ATOM 349 O GLY A 23 17.301 18.705 19.413 1.00 0.00 O ATOM 0 H GLY A 23 20.852 19.144 17.153 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.950 18.010 16.850 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.150 17.293 18.436 1.00 0.00 H new ATOM 353 N GLU A 24 17.685 20.213 17.779 1.00 0.00 N ATOM 354 CA GLU A 24 16.657 21.220 18.107 1.00 0.00 C ATOM 355 C GLU A 24 16.815 21.939 19.467 1.00 0.00 C ATOM 356 O GLU A 24 15.951 22.740 19.829 1.00 0.00 O ATOM 357 CB GLU A 24 15.230 20.648 17.941 1.00 0.00 C ATOM 358 CG GLU A 24 14.951 19.960 16.593 1.00 0.00 C ATOM 359 CD GLU A 24 13.463 19.610 16.415 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.010 19.441 15.254 1.00 0.00 O ATOM 361 OE2 GLU A 24 12.704 19.524 17.411 1.00 0.00 O1- ATOM 0 H GLU A 24 18.222 20.479 16.954 1.00 0.00 H new ATOM 0 HA GLU A 24 16.823 22.006 17.371 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.048 19.930 18.741 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.514 21.459 18.072 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.268 20.614 15.781 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.547 19.050 16.521 1.00 0.00 H new ATOM 368 N GLU A 25 17.885 21.687 20.234 1.00 0.00 N ATOM 369 CA GLU A 25 18.021 22.150 21.627 1.00 0.00 C ATOM 370 C GLU A 25 19.480 22.425 22.041 1.00 0.00 C ATOM 371 O GLU A 25 20.397 21.688 21.682 1.00 0.00 O ATOM 372 CB GLU A 25 17.360 21.104 22.537 1.00 0.00 C ATOM 373 CG GLU A 25 17.313 21.510 24.009 1.00 0.00 C ATOM 374 CD GLU A 25 16.397 20.571 24.800 1.00 0.00 C ATOM 375 OE1 GLU A 25 15.498 21.069 25.527 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.556 19.326 24.713 1.00 0.00 O1- ATOM 0 H GLU A 25 18.688 21.152 19.905 1.00 0.00 H new ATOM 0 HA GLU A 25 17.521 23.113 21.726 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.344 20.922 22.187 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.902 20.163 22.446 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.318 21.486 24.430 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.955 22.536 24.097 1.00 0.00 H new ATOM 383 N CYS A 26 19.704 23.478 22.832 1.00 0.00 N ATOM 384 CA CYS A 26 21.026 23.915 23.300 1.00 0.00 C ATOM 385 C CYS A 26 21.798 22.860 24.127 1.00 0.00 C ATOM 386 O CYS A 26 21.206 22.127 24.928 1.00 0.00 O ATOM 387 CB CYS A 26 20.820 25.213 24.098 1.00 0.00 C ATOM 388 SG CYS A 26 22.311 25.982 24.780 1.00 0.00 S ATOM 0 H CYS A 26 18.948 24.070 23.176 1.00 0.00 H new ATOM 0 HA CYS A 26 21.660 24.075 22.428 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.327 25.938 23.450 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.136 25.004 24.921 1.00 0.00 H new ATOM 393 N LYS A 27 23.130 22.832 23.967 1.00 0.00 N ATOM 394 CA LYS A 27 24.122 22.093 24.776 1.00 0.00 C ATOM 395 C LYS A 27 25.384 22.955 24.943 1.00 0.00 C ATOM 396 O LYS A 27 25.756 23.661 24.003 1.00 0.00 O ATOM 397 CB LYS A 27 24.459 20.750 24.089 1.00 0.00 C ATOM 398 CG LYS A 27 25.139 19.746 25.043 1.00 0.00 C ATOM 399 CD LYS A 27 25.811 18.555 24.336 1.00 0.00 C ATOM 400 CE LYS A 27 27.107 18.989 23.631 1.00 0.00 C ATOM 401 NZ LYS A 27 27.855 17.840 23.069 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.577 23.361 23.218 1.00 0.00 H new ATOM 0 HA LYS A 27 23.711 21.879 25.763 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.543 20.308 23.696 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.114 20.937 23.238 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.889 20.274 25.632 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.394 19.365 25.742 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.033 17.774 25.064 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.123 18.125 23.607 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.866 19.689 22.831 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.742 19.521 24.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.720 18.183 22.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.110 17.184 23.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.261 17.346 22.373 1.00 0.00 H new ATOM 415 N CYS A 28 26.060 22.868 26.088 1.00 0.00 N ATOM 416 CA CYS A 28 27.341 23.534 26.329 1.00 0.00 C ATOM 417 C CYS A 28 28.539 22.569 26.226 1.00 0.00 C ATOM 418 O CYS A 28 28.396 21.367 26.473 1.00 0.00 O ATOM 419 CB CYS A 28 27.327 24.242 27.692 1.00 0.00 C ATOM 420 SG CYS A 28 25.886 25.284 28.036 1.00 0.00 S ATOM 0 H CYS A 28 25.729 22.325 26.886 1.00 0.00 H new ATOM 0 HA CYS A 28 27.470 24.277 25.542 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.396 23.484 28.473 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.222 24.859 27.767 1.00 0.00 H new ATOM 425 N VAL A 29 29.722 23.114 25.924 1.00 0.00 N ATOM 426 CA VAL A 29 31.016 22.404 25.856 1.00 0.00 C ATOM 427 C VAL A 29 32.176 23.279 26.347 1.00 0.00 C ATOM 428 O VAL A 29 32.116 24.509 26.280 1.00 0.00 O ATOM 429 CB VAL A 29 31.323 21.884 24.432 1.00 0.00 C ATOM 430 CG1 VAL A 29 30.318 20.825 23.970 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.373 23.001 23.384 1.00 0.00 C ATOM 0 H VAL A 29 29.814 24.107 25.710 1.00 0.00 H new ATOM 0 HA VAL A 29 30.921 21.546 26.522 1.00 0.00 H new ATOM 0 HB VAL A 29 32.313 21.434 24.510 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.577 20.492 22.965 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.345 19.975 24.652 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.316 21.253 23.964 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.592 22.573 22.406 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.410 23.511 23.349 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.152 23.715 23.650 1.00 0.00 H new ATOM 441 N TYR A 30 33.271 22.657 26.804 1.00 0.00 N ATOM 442 CA TYR A 30 34.481 23.333 27.293 1.00 0.00 C ATOM 443 C TYR A 30 35.340 23.985 26.190 1.00 0.00 C ATOM 444 O TYR A 30 36.173 24.845 26.493 1.00 0.00 O ATOM 445 CB TYR A 30 35.370 22.315 28.032 1.00 0.00 C ATOM 446 CG TYR A 30 34.743 21.562 29.193 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.388 22.243 30.375 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.623 20.163 29.126 1.00 0.00 C ATOM 449 CE1 TYR A 30 33.899 21.525 31.484 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.119 19.446 30.224 1.00 0.00 C ATOM 451 CZ TYR A 30 33.758 20.122 31.408 1.00 0.00 C ATOM 452 OH TYR A 30 33.312 19.408 32.474 1.00 0.00 O ATOM 0 H TYR A 30 33.342 21.640 26.845 1.00 0.00 H new ATOM 0 HA TYR A 30 34.125 24.132 27.943 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.722 21.583 27.305 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.248 22.841 28.405 1.00 0.00 H new ATOM 0 HD1 TYR A 30 34.491 23.317 30.430 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.919 19.639 28.229 1.00 0.00 H new ATOM 0 HE1 TYR A 30 33.632 22.047 32.391 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.008 18.374 30.161 1.00 0.00 H new ATOM 0 HH TYR A 30 33.277 18.457 32.239 1.00 0.00 H new ATOM 462 N ASN A 31 35.177 23.553 24.934 1.00 0.00 N ATOM 463 CA ASN A 31 36.031 23.901 23.777 1.00 0.00 C ATOM 464 C ASN A 31 35.240 24.134 22.490 1.00 0.00 C ATOM 465 O ASN A 31 34.468 23.236 22.102 1.00 0.00 O ATOM 466 CB ASN A 31 37.098 22.793 23.574 1.00 0.00 C ATOM 467 CG ASN A 31 37.934 22.465 24.794 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.854 23.183 25.162 1.00 0.00 O ATOM 469 ND2 ASN A 31 37.647 21.379 25.464 1.00 0.00 N ATOM 470 OXT ASN A 31 35.439 25.190 21.841 1.00 0.00 O1- ATOM 0 H ASN A 31 34.416 22.924 24.678 1.00 0.00 H new ATOM 0 HA ASN A 31 36.516 24.850 24.004 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.595 21.884 23.244 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.766 23.098 22.768 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.190 21.132 26.292 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.881 20.779 25.159 1.00 0.00 H new TER 477 ASN A 31