USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ -119:sc= 0.102 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -178:sc= -6.44! (180deg=-6.55!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 52.871 0.172 -2.707 1.00 0.00 N ATOM 2 CA GLY A 1 54.178 0.633 -3.141 1.00 0.00 C ATOM 3 C GLY A 1 54.860 1.475 -2.081 1.00 0.00 C ATOM 4 O GLY A 1 54.322 1.675 -0.992 1.00 0.00 O ATOM 0 H1 GLY A 1 52.858 -0.868 -2.688 1.00 0.00 H new ATOM 0 H2 GLY A 1 52.673 0.538 -1.754 1.00 0.00 H new ATOM 0 H3 GLY A 1 52.145 0.515 -3.368 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.805 -0.226 -3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.072 1.216 -4.056 1.00 0.00 H new ATOM 10 N ARG A 2 56.050 1.972 -2.401 1.00 0.00 N ATOM 11 CA ARG A 2 56.798 2.797 -1.459 1.00 0.00 C ATOM 12 C ARG A 2 58.037 3.387 -2.124 1.00 0.00 C ATOM 13 O ARG A 2 59.118 3.410 -1.534 1.00 0.00 O ATOM 14 CB ARG A 2 57.216 1.961 -0.249 1.00 0.00 C ATOM 15 CG ARG A 2 57.943 0.701 -0.725 1.00 0.00 C ATOM 16 CD ARG A 2 58.364 -0.133 0.485 1.00 0.00 C ATOM 17 NE ARG A 2 59.396 0.609 1.266 1.00 0.00 N ATOM 18 CZ ARG A 2 59.826 0.128 2.400 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.817 0.709 3.020 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.267 -0.933 2.913 1.00 0.00 N ATOM 0 H ARG A 2 56.514 1.820 -3.297 1.00 0.00 H new ATOM 0 HA ARG A 2 56.153 3.613 -1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.866 2.545 0.402 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.339 1.688 0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.292 0.116 -1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.818 0.974 -1.314 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.499 -0.344 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.762 -1.094 0.157 1.00 0.00 H new ATOM 0 HE ARG A 2 59.765 1.492 0.914 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.254 1.538 2.618 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.154 0.334 3.907 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.493 -1.387 2.428 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.604 -1.309 3.800 1.00 0.00 H new ATOM 34 N ARG A 3 57.876 3.869 -3.353 1.00 0.00 N ATOM 35 CA ARG A 3 58.994 4.460 -4.079 1.00 0.00 C ATOM 36 C ARG A 3 59.548 5.656 -3.312 1.00 0.00 C ATOM 37 O ARG A 3 60.755 5.763 -3.096 1.00 0.00 O ATOM 38 CB ARG A 3 58.541 4.902 -5.473 1.00 0.00 C ATOM 39 CG ARG A 3 59.733 5.479 -6.244 1.00 0.00 C ATOM 40 CD ARG A 3 59.369 5.618 -7.727 1.00 0.00 C ATOM 41 NE ARG A 3 57.955 6.071 -7.850 1.00 0.00 N ATOM 42 CZ ARG A 3 57.637 7.303 -7.566 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.408 8.283 -7.951 1.00 0.00 N ATOM 44 NH2 ARG A 3 56.546 7.556 -6.896 1.00 0.00 N ATOM 0 H ARG A 3 56.992 3.862 -3.862 1.00 0.00 H new ATOM 0 HA ARG A 3 59.779 3.711 -4.180 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.121 4.055 -6.015 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.753 5.650 -5.390 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.008 6.451 -5.834 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.601 4.829 -6.132 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.035 6.333 -8.211 1.00 0.00 H new ATOM 0 HD3 ARG A 3 59.502 4.664 -8.236 1.00 0.00 H new ATOM 0 HE ARG A 3 57.235 5.417 -8.157 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.261 8.086 -8.475 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.158 9.246 -7.728 1.00 0.00 H new ATOM 0 HH21 ARG A 3 55.943 6.790 -6.595 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.296 8.520 -6.673 1.00 0.00 H new ATOM 58 N LYS A 4 58.655 6.553 -2.896 1.00 0.00 N ATOM 59 CA LYS A 4 59.059 7.739 -2.143 1.00 0.00 C ATOM 60 C LYS A 4 59.193 7.405 -0.661 1.00 0.00 C ATOM 61 O LYS A 4 60.296 7.210 -0.151 1.00 0.00 O ATOM 62 CB LYS A 4 58.019 8.852 -2.315 1.00 0.00 C ATOM 63 CG LYS A 4 58.055 9.381 -3.752 1.00 0.00 C ATOM 64 CD LYS A 4 57.134 10.599 -3.875 1.00 0.00 C ATOM 65 CE LYS A 4 57.377 11.293 -5.217 1.00 0.00 C ATOM 66 NZ LYS A 4 57.320 10.287 -6.313 1.00 0.00 N ATOM 0 H LYS A 4 57.652 6.482 -3.067 1.00 0.00 H new ATOM 0 HA LYS A 4 60.022 8.077 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.024 8.471 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.221 9.662 -1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.074 9.654 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.738 8.602 -4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.092 10.289 -3.798 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.321 11.293 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.627 12.067 -5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.349 11.787 -5.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.519 10.752 -7.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.029 9.546 -6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.372 9.859 -6.343 1.00 0.00 H new ATOM 80 N ARG A 5 58.055 7.345 0.023 1.00 0.00 N ATOM 81 CA ARG A 5 58.038 7.040 1.448 1.00 0.00 C ATOM 82 C ARG A 5 56.605 6.800 1.913 1.00 0.00 C ATOM 83 O ARG A 5 56.166 5.658 2.041 1.00 0.00 O ATOM 84 CB ARG A 5 58.661 8.200 2.233 1.00 0.00 C ATOM 85 CG ARG A 5 58.678 7.871 3.727 1.00 0.00 C ATOM 86 CD ARG A 5 59.444 8.961 4.479 1.00 0.00 C ATOM 87 NE ARG A 5 60.855 9.010 3.989 1.00 0.00 N ATOM 88 CZ ARG A 5 61.769 8.245 4.526 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.458 7.426 3.778 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.994 8.301 5.810 1.00 0.00 N ATOM 0 H ARG A 5 57.134 7.503 -0.386 1.00 0.00 H new ATOM 0 HA ARG A 5 58.620 6.136 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.676 8.384 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.093 9.114 2.060 1.00 0.00 H new ATOM 0 HG2 ARG A 5 57.659 7.800 4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.148 6.901 3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 5 58.962 9.927 4.329 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.427 8.759 5.550 1.00 0.00 H new ATOM 0 HE ARG A 5 61.106 9.644 3.231 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.283 7.383 2.774 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.171 6.829 4.198 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.457 8.942 6.394 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.707 7.704 6.229 1.00 0.00 H new ATOM 104 N LYS A 6 55.876 7.887 2.159 1.00 0.00 N ATOM 105 CA LYS A 6 54.485 7.794 2.604 1.00 0.00 C ATOM 106 C LYS A 6 53.727 9.059 2.209 1.00 0.00 C ATOM 107 O LYS A 6 53.129 9.726 3.053 1.00 0.00 O ATOM 108 CB LYS A 6 54.422 7.613 4.128 1.00 0.00 C ATOM 109 CG LYS A 6 54.921 6.215 4.516 1.00 0.00 C ATOM 110 CD LYS A 6 54.601 5.949 5.989 1.00 0.00 C ATOM 111 CE LYS A 6 55.322 4.678 6.446 1.00 0.00 C ATOM 112 NZ LYS A 6 55.094 4.472 7.904 1.00 0.00 N ATOM 0 H LYS A 6 56.223 8.841 2.058 1.00 0.00 H new ATOM 0 HA LYS A 6 54.024 6.930 2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.031 8.373 4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.398 7.751 4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.447 5.461 3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.995 6.141 4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.914 6.797 6.599 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.525 5.838 6.124 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.956 3.818 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.390 4.760 6.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.584 3.608 8.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.464 5.288 8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.075 4.375 8.086 1.00 0.00 H new ATOM 126 N TRP A 7 53.759 9.381 0.916 1.00 0.00 N ATOM 127 CA TRP A 7 53.075 10.570 0.405 1.00 0.00 C ATOM 128 C TRP A 7 52.665 10.363 -1.051 1.00 0.00 C ATOM 129 O TRP A 7 51.976 11.199 -1.634 1.00 0.00 O ATOM 130 CB TRP A 7 53.997 11.789 0.507 1.00 0.00 C ATOM 131 CG TRP A 7 54.195 12.153 1.945 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.205 12.490 2.805 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.439 12.223 2.702 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.759 12.763 4.045 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.131 12.613 4.036 1.00 0.00 C ATOM 136 CE3 TRP A 7 56.797 11.988 2.367 1.00 0.00 C ATOM 137 CZ2 TRP A 7 56.136 12.767 5.008 1.00 0.00 C ATOM 138 CZ3 TRP A 7 57.812 12.141 3.342 1.00 0.00 C ATOM 139 CH2 TRP A 7 57.481 12.529 4.659 1.00 0.00 C ATOM 0 H TRP A 7 54.249 8.838 0.205 1.00 0.00 H new ATOM 0 HA TRP A 7 52.181 10.740 1.006 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.958 11.570 0.042 1.00 0.00 H new ATOM 0 HB3 TRP A 7 53.565 12.630 -0.035 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.153 12.538 2.563 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.219 13.041 4.864 1.00 0.00 H new ATOM 0 HE3 TRP A 7 57.058 11.691 1.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 55.879 13.065 6.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 58.843 11.960 3.078 1.00 0.00 H new ATOM 0 HH2 TRP A 7 58.259 12.643 5.399 1.00 0.00 H new ATOM 150 N LEU A 8 53.087 9.242 -1.630 1.00 0.00 N ATOM 151 CA LEU A 8 52.748 8.942 -3.017 1.00 0.00 C ATOM 152 C LEU A 8 51.230 9.031 -3.211 1.00 0.00 C ATOM 153 O LEU A 8 50.711 10.076 -3.605 1.00 0.00 O ATOM 154 CB LEU A 8 53.270 7.535 -3.406 1.00 0.00 C ATOM 155 CG LEU A 8 53.178 6.554 -2.196 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.769 5.151 -2.675 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.541 6.455 -1.482 1.00 0.00 C ATOM 0 H LEU A 8 53.657 8.535 -1.167 1.00 0.00 H new ATOM 0 HA LEU A 8 53.227 9.674 -3.668 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.688 7.145 -4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.304 7.607 -3.744 1.00 0.00 H new ATOM 0 HG LEU A 8 52.428 6.939 -1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.709 4.478 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.797 5.203 -3.165 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.511 4.777 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.462 5.767 -0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.292 6.088 -2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.834 7.440 -1.119 1.00 0.00 H new ATOM 169 N ARG A 9 50.521 7.942 -2.922 1.00 0.00 N ATOM 170 CA ARG A 9 49.065 7.931 -3.062 1.00 0.00 C ATOM 171 C ARG A 9 48.453 6.757 -2.309 1.00 0.00 C ATOM 172 O ARG A 9 47.307 6.380 -2.555 1.00 0.00 O ATOM 173 CB ARG A 9 48.659 7.880 -4.544 1.00 0.00 C ATOM 174 CG ARG A 9 49.440 6.784 -5.293 1.00 0.00 C ATOM 175 CD ARG A 9 49.003 5.378 -4.841 1.00 0.00 C ATOM 176 NE ARG A 9 49.266 4.409 -5.943 1.00 0.00 N ATOM 177 CZ ARG A 9 48.896 3.164 -5.820 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.787 2.238 -5.596 1.00 0.00 N ATOM 179 NH2 ARG A 9 47.635 2.844 -5.926 1.00 0.00 N ATOM 0 H ARG A 9 50.924 7.065 -2.593 1.00 0.00 H new ATOM 0 HA ARG A 9 48.683 8.855 -2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.589 7.689 -4.625 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.846 8.848 -5.010 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.280 6.889 -6.366 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.508 6.910 -5.116 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.548 5.085 -3.944 1.00 0.00 H new ATOM 0 HD3 ARG A 9 47.944 5.378 -4.584 1.00 0.00 H new ATOM 0 HE ARG A 9 49.735 4.720 -6.794 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.773 2.487 -5.517 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.498 1.265 -5.500 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.939 3.567 -6.105 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.346 1.871 -5.830 1.00 0.00 H new ATOM 193 N ARG A 10 49.216 6.189 -1.375 1.00 0.00 N ATOM 194 CA ARG A 10 48.728 5.063 -0.577 1.00 0.00 C ATOM 195 C ARG A 10 47.292 5.333 -0.113 1.00 0.00 C ATOM 196 O ARG A 10 46.332 4.990 -0.804 1.00 0.00 O ATOM 197 CB ARG A 10 49.658 4.833 0.638 1.00 0.00 C ATOM 198 CG ARG A 10 50.282 6.167 1.086 1.00 0.00 C ATOM 199 CD ARG A 10 50.835 6.031 2.509 1.00 0.00 C ATOM 200 NE ARG A 10 49.703 5.902 3.471 1.00 0.00 N ATOM 201 CZ ARG A 10 49.919 6.008 4.752 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.069 7.187 5.294 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.987 4.936 5.494 1.00 0.00 N ATOM 0 H ARG A 10 50.166 6.486 -1.153 1.00 0.00 H new ATOM 0 HA ARG A 10 48.731 4.162 -1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.093 4.392 1.460 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.444 4.125 0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.081 6.453 0.402 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.534 6.959 1.051 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.485 5.159 2.576 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.442 6.901 2.760 1.00 0.00 H new ATOM 0 HE ARG A 10 48.758 5.731 3.126 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.017 8.025 4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.238 7.270 6.296 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.871 4.015 5.071 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.156 5.019 6.496 1.00 0.00 H new ATOM 217 N ILE A 11 47.157 5.960 1.051 1.00 0.00 N ATOM 218 CA ILE A 11 45.839 6.284 1.586 1.00 0.00 C ATOM 219 C ILE A 11 45.278 7.501 0.856 1.00 0.00 C ATOM 220 O ILE A 11 44.071 7.742 0.859 1.00 0.00 O ATOM 221 CB ILE A 11 45.926 6.587 3.100 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.544 6.957 3.674 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.886 7.756 3.328 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.523 5.834 3.412 1.00 0.00 C ATOM 0 H ILE A 11 47.938 6.252 1.639 1.00 0.00 H new ATOM 0 HA ILE A 11 45.182 5.427 1.437 1.00 0.00 H new ATOM 0 HB ILE A 11 46.286 5.692 3.607 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.627 7.136 4.746 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.194 7.885 3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.949 7.972 4.394 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.875 7.494 2.951 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.519 8.636 2.801 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.556 6.118 3.826 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.425 5.674 2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.865 4.914 3.886 1.00 0.00 H new ATOM 236 N GLY A 12 46.168 8.259 0.218 1.00 0.00 N ATOM 237 CA GLY A 12 45.756 9.438 -0.521 1.00 0.00 C ATOM 238 C GLY A 12 44.729 9.096 -1.575 1.00 0.00 C ATOM 239 O GLY A 12 43.755 9.823 -1.768 1.00 0.00 O ATOM 0 H GLY A 12 47.171 8.075 0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.342 10.175 0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.625 9.896 -0.993 1.00 0.00 H new ATOM 243 N LYS A 13 44.936 7.974 -2.253 1.00 0.00 N ATOM 244 CA LYS A 13 44.003 7.531 -3.286 1.00 0.00 C ATOM 245 C LYS A 13 42.562 7.635 -2.785 1.00 0.00 C ATOM 246 O LYS A 13 41.615 7.615 -3.571 1.00 0.00 O ATOM 247 CB LYS A 13 44.311 6.079 -3.666 1.00 0.00 C ATOM 248 CG LYS A 13 43.297 5.585 -4.703 1.00 0.00 C ATOM 249 CD LYS A 13 43.776 4.258 -5.305 1.00 0.00 C ATOM 250 CE LYS A 13 43.971 3.214 -4.197 1.00 0.00 C ATOM 251 NZ LYS A 13 43.977 1.851 -4.798 1.00 0.00 N ATOM 0 H LYS A 13 45.735 7.357 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 13 44.117 8.172 -4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.321 6.006 -4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.275 5.446 -2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.321 5.452 -4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.175 6.329 -5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.049 3.896 -6.032 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.713 4.410 -5.840 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.908 3.396 -3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.172 3.295 -3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.109 1.142 -4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.072 1.680 -5.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.755 1.778 -5.485 1.00 0.00 H new ATOM 265 N GLY A 14 42.408 7.744 -1.462 1.00 0.00 N ATOM 266 CA GLY A 14 41.092 7.848 -0.843 1.00 0.00 C ATOM 267 C GLY A 14 40.746 9.274 -0.451 1.00 0.00 C ATOM 268 O GLY A 14 39.610 9.712 -0.632 1.00 0.00 O ATOM 0 H GLY A 14 43.184 7.762 -0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.338 7.471 -1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.059 7.213 0.042 1.00 0.00 H new ATOM 272 N VAL A 15 41.725 10.004 0.100 1.00 0.00 N ATOM 273 CA VAL A 15 41.502 11.395 0.531 1.00 0.00 C ATOM 274 C VAL A 15 42.189 12.380 -0.413 1.00 0.00 C ATOM 275 O VAL A 15 41.628 13.424 -0.750 1.00 0.00 O ATOM 276 CB VAL A 15 42.035 11.625 1.962 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.164 10.855 2.957 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.479 11.129 2.071 1.00 0.00 C ATOM 0 H VAL A 15 42.672 9.660 0.258 1.00 0.00 H new ATOM 0 HA VAL A 15 40.426 11.566 0.513 1.00 0.00 H new ATOM 0 HB VAL A 15 42.003 12.691 2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.538 11.016 3.968 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.135 11.209 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.197 9.791 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.846 11.296 3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.516 10.064 1.842 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.105 11.674 1.364 1.00 0.00 H new ATOM 288 N LYS A 16 43.403 12.047 -0.837 1.00 0.00 N ATOM 289 CA LYS A 16 44.152 12.916 -1.739 1.00 0.00 C ATOM 290 C LYS A 16 43.470 12.991 -3.104 1.00 0.00 C ATOM 291 O LYS A 16 43.549 14.010 -3.791 1.00 0.00 O ATOM 292 CB LYS A 16 45.583 12.384 -1.902 1.00 0.00 C ATOM 293 CG LYS A 16 46.477 13.421 -2.625 1.00 0.00 C ATOM 294 CD LYS A 16 47.052 14.436 -1.624 1.00 0.00 C ATOM 295 CE LYS A 16 48.035 15.359 -2.347 1.00 0.00 C ATOM 296 NZ LYS A 16 48.674 16.276 -1.361 1.00 0.00 N ATOM 0 H LYS A 16 43.887 11.189 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 16 44.183 13.918 -1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.004 12.154 -0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.567 11.453 -2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.291 12.910 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.895 13.942 -3.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.247 15.021 -1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.556 13.915 -0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.796 14.769 -2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.514 15.936 -3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.342 16.903 -1.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.942 16.848 -0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.185 15.717 -0.648 1.00 0.00 H new ATOM 310 N ILE A 17 42.803 11.907 -3.495 1.00 0.00 N ATOM 311 CA ILE A 17 42.117 11.863 -4.786 1.00 0.00 C ATOM 312 C ILE A 17 41.319 13.146 -5.030 1.00 0.00 C ATOM 313 O ILE A 17 41.049 13.509 -6.175 1.00 0.00 O ATOM 314 CB ILE A 17 41.159 10.658 -4.861 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.581 10.556 -6.282 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.023 10.832 -3.846 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.753 9.275 -6.425 1.00 0.00 C ATOM 0 H ILE A 17 42.723 11.054 -2.942 1.00 0.00 H new ATOM 0 HA ILE A 17 42.884 11.764 -5.554 1.00 0.00 H new ATOM 0 HB ILE A 17 41.705 9.744 -4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.958 11.426 -6.493 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.390 10.558 -7.013 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.349 9.977 -3.904 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.440 10.898 -2.841 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.471 11.745 -4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.349 9.214 -7.435 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.387 8.409 -6.235 1.00 0.00 H new ATOM 0 HD13 ILE A 17 38.933 9.290 -5.707 1.00 0.00 H new ATOM 329 N ILE A 18 40.950 13.831 -3.949 1.00 0.00 N ATOM 330 CA ILE A 18 40.189 15.075 -4.067 1.00 0.00 C ATOM 331 C ILE A 18 40.312 15.909 -2.793 1.00 0.00 C ATOM 332 O ILE A 18 40.599 17.105 -2.855 1.00 0.00 O ATOM 333 CB ILE A 18 38.697 14.789 -4.343 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.974 16.111 -4.640 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.051 14.100 -3.129 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.520 15.832 -5.031 1.00 0.00 C ATOM 0 H ILE A 18 41.162 13.551 -2.992 1.00 0.00 H new ATOM 0 HA ILE A 18 40.606 15.633 -4.906 1.00 0.00 H new ATOM 0 HB ILE A 18 38.613 14.125 -5.203 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.006 16.758 -3.764 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.482 16.640 -5.446 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.999 13.905 -3.338 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.562 13.158 -2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.133 14.748 -2.257 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.012 16.774 -5.240 1.00 0.00 H new ATOM 0 HD12 ILE A 18 36.497 15.202 -5.920 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.014 15.322 -4.211 1.00 0.00 H new ATOM 348 N GLY A 19 40.099 15.278 -1.640 1.00 0.00 N ATOM 349 CA GLY A 19 40.194 15.979 -0.368 1.00 0.00 C ATOM 350 C GLY A 19 39.447 15.260 0.737 1.00 0.00 C ATOM 351 O GLY A 19 39.368 15.747 1.864 1.00 0.00 O ATOM 0 H GLY A 19 39.861 14.289 -1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.243 16.082 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.794 16.987 -0.479 1.00 0.00 H new ATOM 355 N GLY A 20 38.892 14.098 0.412 1.00 0.00 N ATOM 356 CA GLY A 20 38.151 13.324 1.390 1.00 0.00 C ATOM 357 C GLY A 20 36.910 14.055 1.864 1.00 0.00 C ATOM 358 O GLY A 20 36.197 13.579 2.748 1.00 0.00 O ATOM 0 H GLY A 20 38.943 13.677 -0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.865 12.367 0.955 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.793 13.107 2.244 1.00 0.00 H new ATOM 362 N ALA A 21 36.651 15.217 1.273 1.00 0.00 N ATOM 363 CA ALA A 21 35.485 16.010 1.644 1.00 0.00 C ATOM 364 C ALA A 21 34.209 15.354 1.126 1.00 0.00 C ATOM 365 O ALA A 21 33.129 15.941 1.181 1.00 0.00 O ATOM 366 CB ALA A 21 35.613 17.414 1.075 1.00 0.00 C ATOM 0 H ALA A 21 37.229 15.628 0.540 1.00 0.00 H new ATOM 0 HA ALA A 21 35.432 16.067 2.731 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.739 18.001 1.356 1.00 0.00 H new ATOM 0 HB2 ALA A 21 36.511 17.887 1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.681 17.361 -0.012 1.00 0.00 H new ATOM 372 N ALA A 22 34.345 14.130 0.626 1.00 0.00 N ATOM 373 CA ALA A 22 33.202 13.391 0.099 1.00 0.00 C ATOM 374 C ALA A 22 33.521 11.901 0.036 1.00 0.00 C ATOM 375 O ALA A 22 32.702 11.064 0.415 1.00 0.00 O ATOM 376 CB ALA A 22 32.850 13.906 -1.289 1.00 0.00 C ATOM 0 H ALA A 22 35.232 13.630 0.574 1.00 0.00 H new ATOM 0 HA ALA A 22 32.350 13.539 0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.996 13.351 -1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.598 14.965 -1.231 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.703 13.772 -1.954 1.00 0.00 H new ATOM 382 N LEU A 23 34.720 11.576 -0.444 1.00 0.00 N ATOM 383 CA LEU A 23 35.144 10.182 -0.551 1.00 0.00 C ATOM 384 C LEU A 23 35.634 9.680 0.806 1.00 0.00 C ATOM 385 O LEU A 23 36.773 9.229 0.939 1.00 0.00 O ATOM 386 CB LEU A 23 36.272 10.057 -1.593 1.00 0.00 C ATOM 387 CG LEU A 23 35.721 10.138 -3.037 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.029 8.822 -3.445 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.732 11.308 -3.170 1.00 0.00 C ATOM 0 H LEU A 23 35.411 12.255 -0.763 1.00 0.00 H new ATOM 0 HA LEU A 23 34.295 9.576 -0.868 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.003 10.850 -1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.794 9.110 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 23 36.566 10.305 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.652 8.910 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.746 8.002 -3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.199 8.622 -2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.354 11.351 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 23 33.900 11.161 -2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 23 35.240 12.243 -2.932 1.00 0.00 H new ATOM 401 N ASP A 24 34.768 9.763 1.812 1.00 0.00 N ATOM 402 CA ASP A 24 35.123 9.317 3.153 1.00 0.00 C ATOM 403 C ASP A 24 33.885 9.241 4.040 1.00 0.00 C ATOM 404 O ASP A 24 33.640 8.230 4.697 1.00 0.00 O ATOM 405 CB ASP A 24 36.138 10.280 3.773 1.00 0.00 C ATOM 406 CG ASP A 24 36.592 9.741 5.131 1.00 0.00 C ATOM 407 OD1 ASP A 24 36.568 10.500 6.086 1.00 0.00 O ATOM 408 OD2 ASP A 24 36.957 8.579 5.193 1.00 0.00 O ATOM 0 H ASP A 24 33.821 10.133 1.724 1.00 0.00 H new ATOM 0 HA ASP A 24 35.563 8.323 3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 24 36.996 10.396 3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 24 35.692 11.267 3.893 1.00 0.00 H new ATOM 413 N HIS A 25 33.104 10.321 4.053 1.00 0.00 N ATOM 414 CA HIS A 25 31.883 10.381 4.862 1.00 0.00 C ATOM 415 C HIS A 25 30.672 9.949 4.040 1.00 0.00 C ATOM 416 O HIS A 25 29.835 10.773 3.673 1.00 0.00 O ATOM 417 CB HIS A 25 31.668 11.807 5.370 1.00 0.00 C ATOM 418 CG HIS A 25 32.868 12.242 6.165 1.00 0.00 C ATOM 419 ND1 HIS A 25 33.533 13.430 5.906 1.00 0.00 N ATOM 420 CD2 HIS A 25 33.535 11.658 7.214 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.551 13.523 6.782 1.00 0.00 C ATOM 422 NE2 HIS A 25 34.597 12.470 7.602 1.00 0.00 N ATOM 0 H HIS A 25 33.293 11.166 3.514 1.00 0.00 H new ATOM 0 HA HIS A 25 31.996 9.702 5.707 1.00 0.00 H new ATOM 0 HB2 HIS A 25 31.510 12.484 4.530 1.00 0.00 H new ATOM 0 HB3 HIS A 25 30.772 11.853 5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 25 33.275 10.713 7.668 1.00 0.00 H new ATOM 0 HE1 HIS A 25 35.246 14.349 6.817 1.00 0.00 H new ATOM 0 HE2 HIS A 25 35.267 12.298 8.352 1.00 0.00 H new ATOM 430 N LEU A 26 30.582 8.649 3.755 1.00 0.00 N ATOM 431 CA LEU A 26 29.465 8.110 2.977 1.00 0.00 C ATOM 432 C LEU A 26 28.323 7.705 3.908 1.00 0.00 C ATOM 433 O LEU A 26 27.224 7.386 3.457 1.00 0.00 O ATOM 434 CB LEU A 26 29.928 6.889 2.156 1.00 0.00 C ATOM 435 CG LEU A 26 30.829 5.957 3.018 1.00 0.00 C ATOM 436 CD1 LEU A 26 30.616 4.490 2.611 1.00 0.00 C ATOM 437 CD2 LEU A 26 32.315 6.317 2.823 1.00 0.00 C ATOM 0 H LEU A 26 31.266 7.952 4.050 1.00 0.00 H new ATOM 0 HA LEU A 26 29.111 8.882 2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.060 6.335 1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.478 7.223 1.276 1.00 0.00 H new ATOM 0 HG LEU A 26 30.556 6.092 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.251 3.847 3.221 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.572 4.218 2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 26 30.874 4.363 1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 26 32.932 5.657 3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 26 32.583 6.198 1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 26 32.482 7.351 3.126 1.00 0.00 H new TER 449 LEU A 26