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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -137:sc= -0.273 (180deg=-0.784) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.163) USER MOD Single : A 25 HIS : no HD1:sc= -0.312 X(o=-0.31,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 58.995 -2.160 2.637 1.00 0.00 N ATOM 2 CA GLY A 1 60.075 -1.324 2.144 1.00 0.00 C ATOM 3 C GLY A 1 59.590 0.059 1.757 1.00 0.00 C ATOM 4 O GLY A 1 59.001 0.246 0.691 1.00 0.00 O ATOM 0 H1 GLY A 1 59.369 -3.097 2.891 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.570 -1.718 3.477 1.00 0.00 H new ATOM 0 H3 GLY A 1 58.272 -2.265 1.897 1.00 0.00 H new ATOM 0 HA2 GLY A 1 60.845 -1.237 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 1 60.538 -1.801 1.280 1.00 0.00 H new ATOM 10 N ARG A 2 59.837 1.034 2.629 1.00 0.00 N ATOM 11 CA ARG A 2 59.417 2.411 2.371 1.00 0.00 C ATOM 12 C ARG A 2 59.774 2.829 0.943 1.00 0.00 C ATOM 13 O ARG A 2 60.889 3.271 0.669 1.00 0.00 O ATOM 14 CB ARG A 2 60.077 3.362 3.388 1.00 0.00 C ATOM 15 CG ARG A 2 61.534 2.949 3.627 1.00 0.00 C ATOM 16 CD ARG A 2 62.207 3.965 4.551 1.00 0.00 C ATOM 17 NE ARG A 2 61.637 3.838 5.923 1.00 0.00 N ATOM 18 CZ ARG A 2 62.261 4.365 6.942 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.595 5.056 7.827 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.548 4.200 7.077 1.00 0.00 N ATOM 0 H ARG A 2 60.323 0.898 3.516 1.00 0.00 H new ATOM 0 HA ARG A 2 58.334 2.469 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.037 4.387 3.018 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.526 3.341 4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 2 61.573 1.955 4.072 1.00 0.00 H new ATOM 0 HG3 ARG A 2 62.068 2.895 2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 2 63.283 3.795 4.575 1.00 0.00 H new ATOM 0 HD3 ARG A 2 62.053 4.976 4.173 1.00 0.00 H new ATOM 0 HE ARG A 2 60.759 3.339 6.066 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.588 5.184 7.722 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.081 5.468 8.623 1.00 0.00 H new ATOM 0 HH21 ARG A 2 64.068 3.659 6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.034 4.612 7.873 1.00 0.00 H new ATOM 34 N ARG A 3 58.814 2.683 0.034 1.00 0.00 N ATOM 35 CA ARG A 3 59.036 3.045 -1.362 1.00 0.00 C ATOM 36 C ARG A 3 59.235 4.552 -1.499 1.00 0.00 C ATOM 37 O ARG A 3 59.949 5.014 -2.389 1.00 0.00 O ATOM 38 CB ARG A 3 57.845 2.599 -2.213 1.00 0.00 C ATOM 39 CG ARG A 3 57.705 1.077 -2.133 1.00 0.00 C ATOM 40 CD ARG A 3 56.693 0.598 -3.176 1.00 0.00 C ATOM 41 NE ARG A 3 56.593 -0.888 -3.124 1.00 0.00 N ATOM 42 CZ ARG A 3 55.888 -1.527 -4.016 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.476 -2.063 -5.051 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.596 -1.632 -3.873 1.00 0.00 N ATOM 0 H ARG A 3 57.883 2.320 0.237 1.00 0.00 H new ATOM 0 HA ARG A 3 59.937 2.541 -1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.932 3.078 -1.860 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.988 2.908 -3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.672 0.603 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.380 0.784 -1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 3 55.718 1.046 -2.985 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.001 0.918 -4.171 1.00 0.00 H new ATOM 0 HE ARG A 3 57.076 -1.406 -2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.487 -1.982 -5.162 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.925 -2.563 -5.749 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.137 -1.214 -3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.045 -2.132 -4.571 1.00 0.00 H new ATOM 58 N LYS A 4 58.600 5.314 -0.613 1.00 0.00 N ATOM 59 CA LYS A 4 58.720 6.768 -0.644 1.00 0.00 C ATOM 60 C LYS A 4 58.225 7.373 0.666 1.00 0.00 C ATOM 61 O LYS A 4 57.221 8.085 0.694 1.00 0.00 O ATOM 62 CB LYS A 4 57.908 7.336 -1.812 1.00 0.00 C ATOM 63 CG LYS A 4 58.274 8.807 -2.029 1.00 0.00 C ATOM 64 CD LYS A 4 57.341 9.416 -3.077 1.00 0.00 C ATOM 65 CE LYS A 4 57.611 10.918 -3.191 1.00 0.00 C ATOM 66 NZ LYS A 4 56.871 11.469 -4.361 1.00 0.00 N ATOM 0 H LYS A 4 58.002 4.952 0.130 1.00 0.00 H new ATOM 0 HA LYS A 4 59.771 7.025 -0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.108 6.764 -2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.842 7.243 -1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.191 9.355 -1.091 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.310 8.890 -2.357 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.497 8.934 -4.042 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.302 9.243 -2.798 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.298 11.425 -2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.680 11.098 -3.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.055 12.490 -4.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.190 10.993 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.851 11.309 -4.233 1.00 0.00 H new ATOM 80 N ARG A 5 58.938 7.086 1.751 1.00 0.00 N ATOM 81 CA ARG A 5 58.563 7.607 3.062 1.00 0.00 C ATOM 82 C ARG A 5 57.084 7.346 3.340 1.00 0.00 C ATOM 83 O ARG A 5 56.487 7.975 4.214 1.00 0.00 O ATOM 84 CB ARG A 5 58.851 9.115 3.130 1.00 0.00 C ATOM 85 CG ARG A 5 60.180 9.424 2.431 1.00 0.00 C ATOM 86 CD ARG A 5 61.303 8.584 3.046 1.00 0.00 C ATOM 87 NE ARG A 5 61.218 8.648 4.532 1.00 0.00 N ATOM 88 CZ ARG A 5 62.040 7.945 5.263 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.329 8.094 5.121 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.574 7.094 6.135 1.00 0.00 N ATOM 0 H ARG A 5 59.773 6.500 1.750 1.00 0.00 H new ATOM 0 HA ARG A 5 59.155 7.095 3.821 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.042 9.670 2.655 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.893 9.440 4.170 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.098 9.211 1.365 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.413 10.484 2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.222 7.550 2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.272 8.953 2.711 1.00 0.00 H new ATOM 0 HE ARG A 5 60.518 9.241 4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.693 8.759 4.439 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.972 7.545 5.692 1.00 0.00 H new ATOM 0 HH21 ARG A 5 60.567 6.978 6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.217 6.545 6.706 1.00 0.00 H new ATOM 104 N LYS A 6 56.499 6.420 2.588 1.00 0.00 N ATOM 105 CA LYS A 6 55.089 6.089 2.761 1.00 0.00 C ATOM 106 C LYS A 6 54.228 7.339 2.617 1.00 0.00 C ATOM 107 O LYS A 6 53.788 7.918 3.610 1.00 0.00 O ATOM 108 CB LYS A 6 54.861 5.466 4.140 1.00 0.00 C ATOM 109 CG LYS A 6 55.877 4.346 4.372 1.00 0.00 C ATOM 110 CD LYS A 6 55.582 3.657 5.706 1.00 0.00 C ATOM 111 CE LYS A 6 56.736 2.718 6.063 1.00 0.00 C ATOM 112 NZ LYS A 6 56.960 1.758 4.945 1.00 0.00 N ATOM 0 H LYS A 6 56.974 5.889 1.858 1.00 0.00 H new ATOM 0 HA LYS A 6 54.806 5.372 1.990 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.960 6.227 4.915 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.847 5.071 4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.828 3.622 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.888 4.753 4.377 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.450 4.402 6.491 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.650 3.096 5.639 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.643 3.293 6.249 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.508 2.177 6.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.115 0.805 5.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.126 1.749 4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.796 2.050 4.399 1.00 0.00 H new ATOM 126 N TRP A 7 53.996 7.755 1.376 1.00 0.00 N ATOM 127 CA TRP A 7 53.189 8.942 1.119 1.00 0.00 C ATOM 128 C TRP A 7 52.830 9.042 -0.361 1.00 0.00 C ATOM 129 O TRP A 7 52.232 10.026 -0.797 1.00 0.00 O ATOM 130 CB TRP A 7 53.957 10.194 1.547 1.00 0.00 C ATOM 131 CG TRP A 7 53.110 11.405 1.318 1.00 0.00 C ATOM 132 CD1 TRP A 7 51.901 11.627 1.886 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.385 12.559 0.472 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.413 12.846 1.445 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.288 13.462 0.572 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.472 12.914 -0.368 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.268 14.676 -0.137 1.00 0.00 C ATOM 138 CZ3 TRP A 7 54.455 14.134 -1.083 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.355 15.012 -0.967 1.00 0.00 C ATOM 0 H TRP A 7 54.352 7.292 0.539 1.00 0.00 H new ATOM 0 HA TRP A 7 52.268 8.864 1.696 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.231 10.123 2.600 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.885 10.275 0.981 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.398 10.961 2.572 1.00 0.00 H new ATOM 0 HE1 TRP A 7 50.517 13.241 1.730 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.317 12.249 -0.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.426 15.346 -0.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.287 14.395 -1.720 1.00 0.00 H new ATOM 0 HH2 TRP A 7 53.347 15.942 -1.515 1.00 0.00 H new ATOM 150 N LEU A 8 53.197 8.020 -1.128 1.00 0.00 N ATOM 151 CA LEU A 8 52.903 8.013 -2.558 1.00 0.00 C ATOM 152 C LEU A 8 51.403 8.216 -2.794 1.00 0.00 C ATOM 153 O LEU A 8 50.942 9.344 -2.960 1.00 0.00 O ATOM 154 CB LEU A 8 53.372 6.684 -3.198 1.00 0.00 C ATOM 155 CG LEU A 8 53.110 5.483 -2.232 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.570 4.275 -3.013 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.412 5.076 -1.519 1.00 0.00 C ATOM 0 H LEU A 8 53.692 7.195 -0.789 1.00 0.00 H new ATOM 0 HA LEU A 8 53.444 8.835 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.846 6.522 -4.139 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.435 6.743 -3.433 1.00 0.00 H new ATOM 0 HG LEU A 8 52.373 5.798 -1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.393 3.447 -2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.635 4.547 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.299 3.973 -3.765 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.214 4.239 -0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.155 4.781 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.790 5.920 -0.942 1.00 0.00 H new ATOM 169 N ARG A 9 50.650 7.112 -2.812 1.00 0.00 N ATOM 170 CA ARG A 9 49.201 7.163 -3.036 1.00 0.00 C ATOM 171 C ARG A 9 48.490 6.164 -2.127 1.00 0.00 C ATOM 172 O ARG A 9 47.292 5.926 -2.277 1.00 0.00 O ATOM 173 CB ARG A 9 48.891 6.832 -4.510 1.00 0.00 C ATOM 174 CG ARG A 9 49.192 8.044 -5.422 1.00 0.00 C ATOM 175 CD ARG A 9 47.963 8.959 -5.522 1.00 0.00 C ATOM 176 NE ARG A 9 46.925 8.299 -6.364 1.00 0.00 N ATOM 177 CZ ARG A 9 45.930 8.994 -6.842 1.00 0.00 C ATOM 178 NH1 ARG A 9 45.725 9.040 -8.130 1.00 0.00 N ATOM 179 NH2 ARG A 9 45.137 9.642 -6.032 1.00 0.00 N ATOM 0 H ARG A 9 51.020 6.171 -2.674 1.00 0.00 H new ATOM 0 HA ARG A 9 48.845 8.167 -2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.486 5.976 -4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.844 6.547 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.039 8.604 -5.025 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.477 7.697 -6.415 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.565 9.163 -4.528 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.244 9.918 -5.956 1.00 0.00 H new ATOM 0 HE ARG A 9 46.993 7.302 -6.567 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.343 8.532 -8.763 1.00 0.00 H new ATOM 0 HH12 ARG A 9 44.947 9.584 -8.503 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.295 9.605 -5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 9 44.359 10.185 -6.406 1.00 0.00 H new ATOM 193 N ARG A 10 49.232 5.579 -1.185 1.00 0.00 N ATOM 194 CA ARG A 10 48.651 4.603 -0.259 1.00 0.00 C ATOM 195 C ARG A 10 47.273 5.074 0.227 1.00 0.00 C ATOM 196 O ARG A 10 46.247 4.715 -0.350 1.00 0.00 O ATOM 197 CB ARG A 10 49.600 4.373 0.943 1.00 0.00 C ATOM 198 CG ARG A 10 50.396 5.656 1.245 1.00 0.00 C ATOM 199 CD ARG A 10 50.989 5.582 2.656 1.00 0.00 C ATOM 200 NE ARG A 10 49.886 5.515 3.655 1.00 0.00 N ATOM 201 CZ ARG A 10 50.144 5.682 4.924 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.173 5.655 5.795 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.372 5.875 5.322 1.00 0.00 N ATOM 0 H ARG A 10 50.226 5.761 -1.043 1.00 0.00 H new ATOM 0 HA ARG A 10 48.523 3.658 -0.787 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.023 4.079 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.285 3.554 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.193 5.781 0.512 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.746 6.526 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.630 4.705 2.747 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.614 6.455 2.846 1.00 0.00 H new ATOM 0 HE ARG A 10 48.929 5.339 3.348 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.213 5.504 5.484 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.374 5.785 6.787 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.131 5.896 4.641 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.572 6.005 6.314 1.00 0.00 H new ATOM 217 N ILE A 11 47.263 5.882 1.285 1.00 0.00 N ATOM 218 CA ILE A 11 46.014 6.402 1.841 1.00 0.00 C ATOM 219 C ILE A 11 45.623 7.693 1.127 1.00 0.00 C ATOM 220 O ILE A 11 44.473 8.126 1.193 1.00 0.00 O ATOM 221 CB ILE A 11 46.169 6.681 3.357 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.885 7.298 3.947 1.00 0.00 C ATOM 223 CG2 ILE A 11 47.330 7.654 3.581 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.662 6.418 3.639 1.00 0.00 C ATOM 0 H ILE A 11 48.103 6.191 1.774 1.00 0.00 H new ATOM 0 HA ILE A 11 45.235 5.654 1.695 1.00 0.00 H new ATOM 0 HB ILE A 11 46.363 5.732 3.856 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.994 7.412 5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.733 8.296 3.535 1.00 0.00 H new ATOM 0 HG21 ILE A 11 47.439 7.851 4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 11 48.251 7.216 3.196 1.00 0.00 H new ATOM 0 HG23 ILE A 11 47.127 8.589 3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.769 6.874 4.066 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.542 6.326 2.559 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.807 5.429 4.073 1.00 0.00 H new ATOM 236 N GLY A 12 46.582 8.300 0.434 1.00 0.00 N ATOM 237 CA GLY A 12 46.309 9.528 -0.288 1.00 0.00 C ATOM 238 C GLY A 12 45.162 9.355 -1.256 1.00 0.00 C ATOM 239 O GLY A 12 44.297 10.221 -1.376 1.00 0.00 O ATOM 0 H GLY A 12 47.542 7.963 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.073 10.323 0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.202 9.839 -0.831 1.00 0.00 H new ATOM 243 N LYS A 13 45.143 8.216 -1.938 1.00 0.00 N ATOM 244 CA LYS A 13 44.079 7.921 -2.889 1.00 0.00 C ATOM 245 C LYS A 13 42.718 8.169 -2.243 1.00 0.00 C ATOM 246 O LYS A 13 41.699 8.269 -2.926 1.00 0.00 O ATOM 247 CB LYS A 13 44.182 6.460 -3.329 1.00 0.00 C ATOM 248 CG LYS A 13 43.038 6.122 -4.289 1.00 0.00 C ATOM 249 CD LYS A 13 43.307 4.767 -4.958 1.00 0.00 C ATOM 250 CE LYS A 13 43.524 3.684 -3.890 1.00 0.00 C ATOM 251 NZ LYS A 13 43.318 2.340 -4.501 1.00 0.00 N ATOM 0 H LYS A 13 45.849 7.485 -1.851 1.00 0.00 H new ATOM 0 HA LYS A 13 44.182 8.572 -3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.141 6.285 -3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.143 5.805 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.093 6.089 -3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.944 6.900 -5.046 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.467 4.495 -5.597 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.186 4.837 -5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.531 3.759 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.830 3.830 -3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.464 1.605 -3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.349 2.272 -4.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.997 2.204 -5.277 1.00 0.00 H new ATOM 265 N GLY A 14 42.718 8.264 -0.913 1.00 0.00 N ATOM 266 CA GLY A 14 41.498 8.496 -0.154 1.00 0.00 C ATOM 267 C GLY A 14 41.314 9.955 0.218 1.00 0.00 C ATOM 268 O GLY A 14 40.193 10.466 0.194 1.00 0.00 O ATOM 0 H GLY A 14 43.558 8.183 -0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.641 8.163 -0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.518 7.893 0.754 1.00 0.00 H new ATOM 272 N VAL A 15 42.414 10.634 0.578 1.00 0.00 N ATOM 273 CA VAL A 15 42.350 12.053 0.973 1.00 0.00 C ATOM 274 C VAL A 15 43.081 12.944 -0.031 1.00 0.00 C ATOM 275 O VAL A 15 42.594 14.021 -0.379 1.00 0.00 O ATOM 276 CB VAL A 15 42.976 12.266 2.367 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.105 11.587 3.424 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.383 11.663 2.409 1.00 0.00 C ATOM 0 H VAL A 15 43.350 10.230 0.604 1.00 0.00 H new ATOM 0 HA VAL A 15 41.295 12.328 0.997 1.00 0.00 H new ATOM 0 HB VAL A 15 43.038 13.335 2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.546 11.737 4.410 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.105 12.020 3.404 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.042 10.520 3.213 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.816 11.819 3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.327 10.594 2.201 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.008 12.146 1.658 1.00 0.00 H new ATOM 288 N LYS A 16 44.245 12.502 -0.490 1.00 0.00 N ATOM 289 CA LYS A 16 45.019 13.287 -1.447 1.00 0.00 C ATOM 290 C LYS A 16 44.148 13.706 -2.627 1.00 0.00 C ATOM 291 O LYS A 16 44.100 14.883 -2.986 1.00 0.00 O ATOM 292 CB LYS A 16 46.216 12.476 -1.948 1.00 0.00 C ATOM 293 CG LYS A 16 47.084 13.347 -2.860 1.00 0.00 C ATOM 294 CD LYS A 16 48.410 12.634 -3.136 1.00 0.00 C ATOM 295 CE LYS A 16 49.271 13.492 -4.066 1.00 0.00 C ATOM 296 NZ LYS A 16 49.780 14.677 -3.319 1.00 0.00 N ATOM 0 H LYS A 16 44.671 11.615 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 16 45.380 14.184 -0.943 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.804 12.118 -1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.870 11.596 -2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.563 13.543 -3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.269 14.313 -2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.938 12.452 -2.200 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.224 11.661 -3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.105 12.905 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.685 13.815 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.532 15.138 -3.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.002 15.350 -3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.161 14.371 -2.401 1.00 0.00 H new ATOM 310 N ILE A 17 43.458 12.738 -3.226 1.00 0.00 N ATOM 311 CA ILE A 17 42.587 13.018 -4.364 1.00 0.00 C ATOM 312 C ILE A 17 41.271 13.637 -3.880 1.00 0.00 C ATOM 313 O ILE A 17 40.200 13.354 -4.409 1.00 0.00 O ATOM 314 CB ILE A 17 42.312 11.717 -5.163 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.482 12.016 -6.445 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.577 10.706 -4.271 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.822 10.997 -7.542 1.00 0.00 C ATOM 0 H ILE A 17 43.485 11.758 -2.944 1.00 0.00 H new ATOM 0 HA ILE A 17 43.086 13.729 -5.022 1.00 0.00 H new ATOM 0 HB ILE A 17 43.266 11.291 -5.474 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.417 11.974 -6.216 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.693 13.026 -6.797 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.386 9.794 -4.836 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.192 10.472 -3.402 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.630 11.133 -3.941 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.236 11.215 -8.435 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.884 11.060 -7.780 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.588 9.992 -7.190 1.00 0.00 H new ATOM 329 N ILE A 18 41.377 14.500 -2.864 1.00 0.00 N ATOM 330 CA ILE A 18 40.212 15.185 -2.285 1.00 0.00 C ATOM 331 C ILE A 18 38.971 14.290 -2.285 1.00 0.00 C ATOM 332 O ILE A 18 37.901 14.691 -2.744 1.00 0.00 O ATOM 333 CB ILE A 18 39.885 16.497 -3.041 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.735 16.217 -4.548 1.00 0.00 C ATOM 335 CG2 ILE A 18 41.013 17.513 -2.818 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.201 17.461 -5.273 1.00 0.00 C ATOM 0 H ILE A 18 42.263 14.743 -2.422 1.00 0.00 H new ATOM 0 HA ILE A 18 40.480 15.423 -1.256 1.00 0.00 H new ATOM 0 HB ILE A 18 38.948 16.902 -2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.698 15.929 -4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.056 15.379 -4.703 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.782 18.436 -3.350 1.00 0.00 H new ATOM 0 HG22 ILE A 18 41.108 17.723 -1.753 1.00 0.00 H new ATOM 0 HG23 ILE A 18 41.951 17.103 -3.192 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.101 17.247 -6.337 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.227 17.731 -4.864 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.895 18.290 -5.134 1.00 0.00 H new ATOM 348 N GLY A 19 39.122 13.078 -1.757 1.00 0.00 N ATOM 349 CA GLY A 19 38.021 12.141 -1.696 1.00 0.00 C ATOM 350 C GLY A 19 37.719 11.537 -3.050 1.00 0.00 C ATOM 351 O GLY A 19 38.058 10.383 -3.312 1.00 0.00 O ATOM 0 H GLY A 19 39.998 12.729 -1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.259 11.346 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.133 12.648 -1.318 1.00 0.00 H new ATOM 355 N GLY A 20 37.073 12.317 -3.914 1.00 0.00 N ATOM 356 CA GLY A 20 36.723 11.845 -5.243 1.00 0.00 C ATOM 357 C GLY A 20 36.102 10.465 -5.199 1.00 0.00 C ATOM 358 O GLY A 20 34.883 10.328 -5.095 1.00 0.00 O ATOM 0 H GLY A 20 36.784 13.275 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.026 12.544 -5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.615 11.823 -5.869 1.00 0.00 H new ATOM 362 N ALA A 21 36.942 9.430 -5.253 1.00 0.00 N ATOM 363 CA ALA A 21 36.446 8.058 -5.191 1.00 0.00 C ATOM 364 C ALA A 21 35.488 7.928 -4.012 1.00 0.00 C ATOM 365 O ALA A 21 34.548 7.135 -4.036 1.00 0.00 O ATOM 366 CB ALA A 21 37.607 7.089 -5.031 1.00 0.00 C ATOM 0 H ALA A 21 37.955 9.515 -5.338 1.00 0.00 H new ATOM 0 HA ALA A 21 35.921 7.818 -6.116 1.00 0.00 H new ATOM 0 HB1 ALA A 21 37.226 6.069 -4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.282 7.187 -5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.146 7.316 -4.111 1.00 0.00 H new ATOM 372 N ALA A 22 35.733 8.749 -2.990 1.00 0.00 N ATOM 373 CA ALA A 22 34.895 8.779 -1.795 1.00 0.00 C ATOM 374 C ALA A 22 33.884 9.912 -1.924 1.00 0.00 C ATOM 375 O ALA A 22 32.681 9.709 -1.754 1.00 0.00 O ATOM 376 CB ALA A 22 35.760 8.993 -0.563 1.00 0.00 C ATOM 0 H ALA A 22 36.512 9.407 -2.969 1.00 0.00 H new ATOM 0 HA ALA A 22 34.368 7.830 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.129 9.014 0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.479 8.179 -0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.293 9.940 -0.652 1.00 0.00 H new ATOM 382 N LEU A 23 34.382 11.110 -2.242 1.00 0.00 N ATOM 383 CA LEU A 23 33.509 12.268 -2.410 1.00 0.00 C ATOM 384 C LEU A 23 32.768 12.174 -3.741 1.00 0.00 C ATOM 385 O LEU A 23 33.077 12.896 -4.690 1.00 0.00 O ATOM 386 CB LEU A 23 34.337 13.561 -2.360 1.00 0.00 C ATOM 387 CG LEU A 23 33.418 14.807 -2.334 1.00 0.00 C ATOM 388 CD1 LEU A 23 32.839 15.032 -0.925 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.231 16.043 -2.742 1.00 0.00 C ATOM 0 H LEU A 23 35.374 11.300 -2.386 1.00 0.00 H new ATOM 0 HA LEU A 23 32.780 12.283 -1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.974 13.556 -1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.996 13.609 -3.227 1.00 0.00 H new ATOM 0 HG LEU A 23 32.595 14.645 -3.030 1.00 0.00 H new ATOM 0 HD11 LEU A 23 32.197 15.913 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 23 32.256 14.160 -0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 23 33.654 15.183 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 23 33.588 16.923 -2.725 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.056 16.183 -2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.627 15.902 -3.748 1.00 0.00 H new ATOM 401 N ASP A 24 31.787 11.278 -3.801 1.00 0.00 N ATOM 402 CA ASP A 24 31.004 11.091 -5.016 1.00 0.00 C ATOM 403 C ASP A 24 29.833 10.152 -4.749 1.00 0.00 C ATOM 404 O ASP A 24 28.831 10.170 -5.465 1.00 0.00 O ATOM 405 CB ASP A 24 31.884 10.512 -6.125 1.00 0.00 C ATOM 406 CG ASP A 24 32.428 9.150 -5.687 1.00 0.00 C ATOM 407 OD1 ASP A 24 32.510 8.270 -6.526 1.00 0.00 O ATOM 408 OD2 ASP A 24 32.752 9.012 -4.520 1.00 0.00 O ATOM 0 H ASP A 24 31.517 10.673 -3.026 1.00 0.00 H new ATOM 0 HA ASP A 24 30.619 12.060 -5.333 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.307 10.407 -7.044 1.00 0.00 H new ATOM 0 HB3 ASP A 24 32.708 11.192 -6.342 1.00 0.00 H new ATOM 413 N HIS A 25 29.968 9.335 -3.710 1.00 0.00 N ATOM 414 CA HIS A 25 28.917 8.391 -3.349 1.00 0.00 C ATOM 415 C HIS A 25 27.661 9.137 -2.906 1.00 0.00 C ATOM 416 O HIS A 25 26.617 8.529 -2.671 1.00 0.00 O ATOM 417 CB HIS A 25 29.401 7.482 -2.218 1.00 0.00 C ATOM 418 CG HIS A 25 28.380 6.409 -1.961 1.00 0.00 C ATOM 419 ND1 HIS A 25 27.579 6.406 -0.830 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.019 5.296 -2.680 1.00 0.00 C ATOM 421 CE1 HIS A 25 26.784 5.322 -0.899 1.00 0.00 C ATOM 422 NE2 HIS A 25 27.012 4.611 -2.007 1.00 0.00 N ATOM 0 H HIS A 25 30.790 9.307 -3.106 1.00 0.00 H new ATOM 0 HA HIS A 25 28.677 7.785 -4.223 1.00 0.00 H new ATOM 0 HB2 HIS A 25 30.357 7.032 -2.484 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.565 8.067 -1.313 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.451 4.998 -3.624 1.00 0.00 H new ATOM 0 HE1 HIS A 25 26.051 5.059 -0.150 1.00 0.00 H new ATOM 0 HE2 HIS A 25 26.547 3.751 -2.297 1.00 0.00 H new ATOM 430 N LEU A 26 27.772 10.457 -2.797 1.00 0.00 N ATOM 431 CA LEU A 26 26.639 11.277 -2.383 1.00 0.00 C ATOM 432 C LEU A 26 25.510 11.170 -3.407 1.00 0.00 C ATOM 433 O LEU A 26 24.804 10.162 -3.464 1.00 0.00 O ATOM 434 CB LEU A 26 27.080 12.745 -2.240 1.00 0.00 C ATOM 435 CG LEU A 26 27.830 12.951 -0.915 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.070 12.048 -0.866 1.00 0.00 C ATOM 437 CD2 LEU A 26 28.254 14.419 -0.802 1.00 0.00 C ATOM 0 H LEU A 26 28.628 10.978 -2.988 1.00 0.00 H new ATOM 0 HA LEU A 26 26.276 10.918 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.722 13.022 -3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.209 13.399 -2.278 1.00 0.00 H new ATOM 0 HG LEU A 26 27.175 12.692 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.595 12.201 0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.764 11.005 -0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.733 12.296 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.787 14.573 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.907 14.674 -1.636 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.370 15.056 -0.825 1.00 0.00 H new TER 449 LEU A 26