USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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+ 143:sc= -0.224 (180deg=-2.25!) USER MOD Single : A 4 LYS NZ :NH3+ -131:sc= -2.15 (180deg=-4.65!) USER MOD Single : A 6 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.781) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 137:sc= -0.146 (180deg=-0.737) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.381 -2.340 0.078 1.00 0.00 N ATOM 2 CA GLY A 1 58.613 -1.775 0.596 1.00 0.00 C ATOM 3 C GLY A 1 58.650 -0.267 0.453 1.00 0.00 C ATOM 4 O GLY A 1 59.717 0.328 0.309 1.00 0.00 O ATOM 0 H1 GLY A 1 57.584 -3.249 -0.385 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.713 -2.491 0.860 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.962 -1.685 -0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 1 58.721 -2.042 1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 1 59.462 -2.210 0.068 1.00 0.00 H new ATOM 10 N ARG A 2 57.474 0.354 0.493 1.00 0.00 N ATOM 11 CA ARG A 2 57.383 1.804 0.365 1.00 0.00 C ATOM 12 C ARG A 2 58.130 2.271 -0.884 1.00 0.00 C ATOM 13 O ARG A 2 59.352 2.420 -0.869 1.00 0.00 O ATOM 14 CB ARG A 2 57.976 2.479 1.613 1.00 0.00 C ATOM 15 CG ARG A 2 56.989 2.386 2.787 1.00 0.00 C ATOM 16 CD ARG A 2 56.596 0.923 3.040 1.00 0.00 C ATOM 17 NE ARG A 2 55.546 0.515 2.064 1.00 0.00 N ATOM 18 CZ ARG A 2 55.099 -0.711 2.059 1.00 0.00 C ATOM 19 NH1 ARG A 2 55.133 -1.422 3.153 1.00 0.00 N ATOM 20 NH2 ARG A 2 54.620 -1.227 0.960 1.00 0.00 N ATOM 0 H ARG A 2 56.579 -0.120 0.612 1.00 0.00 H new ATOM 0 HA ARG A 2 56.334 2.084 0.273 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.918 2.000 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.200 3.524 1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.441 2.809 3.685 1.00 0.00 H new ATOM 0 HG3 ARG A 2 56.099 2.976 2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.469 0.278 2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.226 0.805 4.059 1.00 0.00 H new ATOM 0 HE ARG A 2 55.176 1.195 1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 2 55.509 -1.019 4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 2 54.784 -2.380 3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 2 54.595 -0.672 0.105 1.00 0.00 H new ATOM 0 HH22 ARG A 2 54.271 -2.185 0.957 1.00 0.00 H new ATOM 34 N ARG A 3 57.386 2.498 -1.962 1.00 0.00 N ATOM 35 CA ARG A 3 57.988 2.947 -3.214 1.00 0.00 C ATOM 36 C ARG A 3 58.681 4.293 -3.025 1.00 0.00 C ATOM 37 O ARG A 3 59.596 4.640 -3.770 1.00 0.00 O ATOM 38 CB ARG A 3 56.911 3.073 -4.294 1.00 0.00 C ATOM 39 CG ARG A 3 56.337 1.690 -4.608 1.00 0.00 C ATOM 40 CD ARG A 3 55.111 1.842 -5.512 1.00 0.00 C ATOM 41 NE ARG A 3 54.490 0.504 -5.737 1.00 0.00 N ATOM 42 CZ ARG A 3 54.992 -0.313 -6.624 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.061 0.026 -7.292 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.426 -1.469 -6.842 1.00 0.00 N ATOM 0 H ARG A 3 56.373 2.380 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 3 58.730 2.211 -3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.118 3.739 -3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.335 3.515 -5.195 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.091 1.074 -5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.061 1.180 -3.685 1.00 0.00 H new ATOM 0 HD2 ARG A 3 54.389 2.517 -5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.401 2.285 -6.465 1.00 0.00 H new ATOM 0 HE ARG A 3 53.671 0.226 -5.196 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.504 0.929 -7.121 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.453 -0.612 -7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 3 53.591 -1.735 -6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.819 -2.106 -7.535 1.00 0.00 H new ATOM 58 N LYS A 4 58.237 5.045 -2.024 1.00 0.00 N ATOM 59 CA LYS A 4 58.820 6.353 -1.747 1.00 0.00 C ATOM 60 C LYS A 4 58.359 6.863 -0.384 1.00 0.00 C ATOM 61 O LYS A 4 57.885 7.993 -0.259 1.00 0.00 O ATOM 62 CB LYS A 4 58.411 7.348 -2.839 1.00 0.00 C ATOM 63 CG LYS A 4 56.899 7.259 -3.076 1.00 0.00 C ATOM 64 CD LYS A 4 56.427 8.463 -3.902 1.00 0.00 C ATOM 65 CE LYS A 4 57.122 8.475 -5.271 1.00 0.00 C ATOM 66 NZ LYS A 4 58.486 9.058 -5.130 1.00 0.00 N ATOM 0 H LYS A 4 57.481 4.774 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 4 59.906 6.256 -1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.684 8.361 -2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.947 7.131 -3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 4 56.658 6.333 -3.597 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.374 7.234 -2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.346 8.420 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.645 9.388 -3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.187 7.461 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.537 9.058 -5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.630 9.784 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.584 9.489 -4.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.197 8.308 -5.243 1.00 0.00 H new ATOM 80 N ARG A 5 58.501 6.021 0.633 1.00 0.00 N ATOM 81 CA ARG A 5 58.095 6.392 1.985 1.00 0.00 C ATOM 82 C ARG A 5 56.567 6.489 2.063 1.00 0.00 C ATOM 83 O ARG A 5 55.860 5.837 1.294 1.00 0.00 O ATOM 84 CB ARG A 5 58.756 7.735 2.376 1.00 0.00 C ATOM 85 CG ARG A 5 59.093 7.756 3.877 1.00 0.00 C ATOM 86 CD ARG A 5 59.408 9.188 4.320 1.00 0.00 C ATOM 87 NE ARG A 5 60.266 9.847 3.296 1.00 0.00 N ATOM 88 CZ ARG A 5 60.590 11.105 3.428 1.00 0.00 C ATOM 89 NH1 ARG A 5 59.661 12.022 3.417 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.842 11.445 3.572 1.00 0.00 N ATOM 0 H ARG A 5 58.892 5.082 0.549 1.00 0.00 H new ATOM 0 HA ARG A 5 58.424 5.627 2.688 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.664 7.883 1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.085 8.560 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 5 58.254 7.364 4.453 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.947 7.108 4.076 1.00 0.00 H new ATOM 0 HD2 ARG A 5 58.484 9.751 4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.916 9.178 5.284 1.00 0.00 H new ATOM 0 HE ARG A 5 60.600 9.316 2.492 1.00 0.00 H new ATOM 0 HH11 ARG A 5 58.683 11.756 3.305 1.00 0.00 H new ATOM 0 HH12 ARG A 5 59.913 13.005 3.520 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.567 10.728 3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.095 12.428 3.675 1.00 0.00 H new ATOM 104 N LYS A 6 56.065 7.304 2.991 1.00 0.00 N ATOM 105 CA LYS A 6 54.617 7.474 3.153 1.00 0.00 C ATOM 106 C LYS A 6 54.099 8.586 2.242 1.00 0.00 C ATOM 107 O LYS A 6 53.645 9.628 2.715 1.00 0.00 O ATOM 108 CB LYS A 6 54.285 7.807 4.614 1.00 0.00 C ATOM 109 CG LYS A 6 55.083 6.901 5.560 1.00 0.00 C ATOM 110 CD LYS A 6 54.887 5.426 5.177 1.00 0.00 C ATOM 111 CE LYS A 6 55.363 4.523 6.319 1.00 0.00 C ATOM 112 NZ LYS A 6 55.483 3.122 5.827 1.00 0.00 N ATOM 0 H LYS A 6 56.632 7.853 3.637 1.00 0.00 H new ATOM 0 HA LYS A 6 54.130 6.539 2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.518 8.852 4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.217 7.678 4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.141 7.158 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.760 7.063 6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.836 5.233 4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.443 5.200 4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.325 4.871 6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.660 4.569 7.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.138 2.467 6.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.915 3.008 4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.480 2.912 5.616 1.00 0.00 H new ATOM 126 N TRP A 7 54.164 8.349 0.934 1.00 0.00 N ATOM 127 CA TRP A 7 53.696 9.327 -0.046 1.00 0.00 C ATOM 128 C TRP A 7 53.327 8.621 -1.347 1.00 0.00 C ATOM 129 O TRP A 7 53.014 9.264 -2.349 1.00 0.00 O ATOM 130 CB TRP A 7 54.789 10.372 -0.315 1.00 0.00 C ATOM 131 CG TRP A 7 54.909 11.296 0.858 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.714 11.095 1.929 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.222 12.558 1.093 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.563 12.152 2.811 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.655 13.082 2.344 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.266 13.299 0.349 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.160 14.300 2.843 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.765 14.525 0.847 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.212 15.023 2.091 1.00 0.00 C ATOM 0 H TRP A 7 54.535 7.490 0.528 1.00 0.00 H new ATOM 0 HA TRP A 7 52.815 9.831 0.352 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.742 9.876 -0.497 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.548 10.940 -1.214 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.368 10.247 2.072 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.061 12.234 3.697 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.919 12.924 -0.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.503 14.678 3.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 52.038 15.082 0.274 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.827 15.959 2.467 1.00 0.00 H new ATOM 150 N LEU A 8 53.367 7.292 -1.320 1.00 0.00 N ATOM 151 CA LEU A 8 53.038 6.497 -2.498 1.00 0.00 C ATOM 152 C LEU A 8 51.529 6.481 -2.743 1.00 0.00 C ATOM 153 O LEU A 8 51.023 5.620 -3.462 1.00 0.00 O ATOM 154 CB LEU A 8 53.582 5.061 -2.345 1.00 0.00 C ATOM 155 CG LEU A 8 52.751 4.232 -1.347 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.363 2.833 -1.236 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.761 4.897 0.036 1.00 0.00 C ATOM 0 H LEU A 8 53.623 6.745 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 8 53.513 6.957 -3.365 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.580 4.567 -3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.618 5.100 -2.009 1.00 0.00 H new ATOM 0 HG LEU A 8 51.722 4.169 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.783 2.237 -0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.352 2.352 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.391 2.913 -0.883 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.170 4.300 0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.786 4.967 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.334 5.897 -0.038 1.00 0.00 H new ATOM 169 N ARG A 9 50.819 7.438 -2.143 1.00 0.00 N ATOM 170 CA ARG A 9 49.371 7.533 -2.303 1.00 0.00 C ATOM 171 C ARG A 9 48.678 6.304 -1.737 1.00 0.00 C ATOM 172 O ARG A 9 47.730 5.789 -2.330 1.00 0.00 O ATOM 173 CB ARG A 9 48.999 7.699 -3.781 1.00 0.00 C ATOM 174 CG ARG A 9 49.870 8.789 -4.419 1.00 0.00 C ATOM 175 CD ARG A 9 49.636 10.133 -3.713 1.00 0.00 C ATOM 176 NE ARG A 9 50.065 11.243 -4.612 1.00 0.00 N ATOM 177 CZ ARG A 9 49.305 11.606 -5.610 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.019 11.744 -5.437 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.834 11.831 -6.783 1.00 0.00 N ATOM 0 H ARG A 9 51.225 8.156 -1.543 1.00 0.00 H new ATOM 0 HA ARG A 9 49.035 8.410 -1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.138 6.755 -4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.945 7.963 -3.872 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.922 8.512 -4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.633 8.880 -5.479 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.582 10.244 -3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.197 10.169 -2.779 1.00 0.00 H new ATOM 0 HE ARG A 9 50.952 11.719 -4.447 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.606 11.568 -4.521 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.427 12.028 -6.218 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.839 11.723 -6.918 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.242 12.115 -7.564 1.00 0.00 H new ATOM 193 N ARG A 10 49.133 5.848 -0.571 1.00 0.00 N ATOM 194 CA ARG A 10 48.514 4.691 0.068 1.00 0.00 C ATOM 195 C ARG A 10 47.009 4.938 0.173 1.00 0.00 C ATOM 196 O ARG A 10 46.255 4.639 -0.753 1.00 0.00 O ATOM 197 CB ARG A 10 49.128 4.459 1.467 1.00 0.00 C ATOM 198 CG ARG A 10 49.543 5.805 2.096 1.00 0.00 C ATOM 199 CD ARG A 10 49.678 5.652 3.616 1.00 0.00 C ATOM 200 NE ARG A 10 50.631 4.547 3.920 1.00 0.00 N ATOM 201 CZ ARG A 10 50.823 4.174 5.157 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.829 2.905 5.462 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.011 5.069 6.087 1.00 0.00 N ATOM 0 H ARG A 10 49.915 6.255 -0.058 1.00 0.00 H new ATOM 0 HA ARG A 10 48.695 3.797 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.406 3.956 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.995 3.804 1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.489 6.139 1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.801 6.569 1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.032 6.584 4.056 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.705 5.440 4.059 1.00 0.00 H new ATOM 0 HE ARG A 10 51.133 4.083 3.163 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.684 2.205 4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.979 2.613 6.428 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.008 6.061 5.848 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.161 4.777 7.053 1.00 0.00 H new ATOM 217 N ILE A 11 46.586 5.511 1.294 1.00 0.00 N ATOM 218 CA ILE A 11 45.180 5.827 1.497 1.00 0.00 C ATOM 219 C ILE A 11 44.850 7.151 0.809 1.00 0.00 C ATOM 220 O ILE A 11 43.683 7.471 0.583 1.00 0.00 O ATOM 221 CB ILE A 11 44.858 5.950 3.000 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.354 6.217 3.183 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.674 7.098 3.605 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.962 6.068 4.657 1.00 0.00 C ATOM 0 H ILE A 11 47.195 5.765 2.072 1.00 0.00 H new ATOM 0 HA ILE A 11 44.582 5.021 1.072 1.00 0.00 H new ATOM 0 HB ILE A 11 45.119 5.021 3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.111 7.221 2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.777 5.520 2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.447 7.185 4.667 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.737 6.896 3.477 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.419 8.030 3.102 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.895 6.260 4.771 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.187 5.056 4.993 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.525 6.782 5.257 1.00 0.00 H new ATOM 236 N GLY A 12 45.889 7.916 0.468 1.00 0.00 N ATOM 237 CA GLY A 12 45.685 9.191 -0.195 1.00 0.00 C ATOM 238 C GLY A 12 44.883 9.034 -1.464 1.00 0.00 C ATOM 239 O GLY A 12 44.006 9.843 -1.763 1.00 0.00 O ATOM 0 H GLY A 12 46.865 7.673 0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.170 9.875 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.651 9.640 -0.427 1.00 0.00 H new ATOM 243 N LYS A 13 45.171 7.975 -2.211 1.00 0.00 N ATOM 244 CA LYS A 13 44.448 7.708 -3.449 1.00 0.00 C ATOM 245 C LYS A 13 42.942 7.795 -3.204 1.00 0.00 C ATOM 246 O LYS A 13 42.151 7.888 -4.141 1.00 0.00 O ATOM 247 CB LYS A 13 44.810 6.312 -3.960 1.00 0.00 C ATOM 248 CG LYS A 13 44.003 5.992 -5.223 1.00 0.00 C ATOM 249 CD LYS A 13 44.586 4.750 -5.910 1.00 0.00 C ATOM 250 CE LYS A 13 44.643 3.576 -4.921 1.00 0.00 C ATOM 251 NZ LYS A 13 44.771 2.299 -5.678 1.00 0.00 N ATOM 0 H LYS A 13 45.894 7.292 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 13 44.728 8.451 -4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.877 6.260 -4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.605 5.569 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.958 5.819 -4.964 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.026 6.841 -5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.974 4.481 -6.771 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.586 4.968 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.489 3.697 -4.244 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.743 3.559 -4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.810 1.502 -5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.951 2.184 -6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.642 2.318 -6.246 1.00 0.00 H new ATOM 265 N GLY A 14 42.560 7.760 -1.924 1.00 0.00 N ATOM 266 CA GLY A 14 41.160 7.831 -1.530 1.00 0.00 C ATOM 267 C GLY A 14 40.760 9.216 -1.051 1.00 0.00 C ATOM 268 O GLY A 14 39.691 9.712 -1.409 1.00 0.00 O ATOM 0 H GLY A 14 43.210 7.682 -1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.533 7.547 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.972 7.107 -0.737 1.00 0.00 H new ATOM 272 N VAL A 15 41.612 9.847 -0.230 1.00 0.00 N ATOM 273 CA VAL A 15 41.315 11.191 0.298 1.00 0.00 C ATOM 274 C VAL A 15 42.135 12.257 -0.424 1.00 0.00 C ATOM 275 O VAL A 15 41.626 13.334 -0.735 1.00 0.00 O ATOM 276 CB VAL A 15 41.613 11.272 1.812 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.587 10.434 2.579 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.017 10.735 2.101 1.00 0.00 C ATOM 0 H VAL A 15 42.502 9.457 0.081 1.00 0.00 H new ATOM 0 HA VAL A 15 40.254 11.374 0.129 1.00 0.00 H new ATOM 0 HB VAL A 15 41.554 12.313 2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.797 10.491 3.647 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.585 10.818 2.385 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.647 9.396 2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.217 10.797 3.171 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.083 9.696 1.779 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.753 11.330 1.560 1.00 0.00 H new ATOM 288 N LYS A 16 43.401 11.958 -0.688 1.00 0.00 N ATOM 289 CA LYS A 16 44.270 12.909 -1.371 1.00 0.00 C ATOM 290 C LYS A 16 43.710 13.253 -2.750 1.00 0.00 C ATOM 291 O LYS A 16 43.747 14.408 -3.172 1.00 0.00 O ATOM 292 CB LYS A 16 45.683 12.323 -1.517 1.00 0.00 C ATOM 293 CG LYS A 16 46.685 13.419 -1.952 1.00 0.00 C ATOM 294 CD LYS A 16 47.255 14.147 -0.726 1.00 0.00 C ATOM 295 CE LYS A 16 48.201 15.257 -1.185 1.00 0.00 C ATOM 296 NZ LYS A 16 47.457 16.218 -2.049 1.00 0.00 N ATOM 0 H LYS A 16 43.846 11.074 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 16 44.318 13.820 -0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.001 11.887 -0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.675 11.518 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.496 12.971 -2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.188 14.134 -2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.445 14.568 -0.131 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.787 13.443 -0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.617 15.775 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.040 14.830 -1.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.720 17.191 -1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.697 16.046 -3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 46.434 16.088 -1.912 1.00 0.00 H new ATOM 310 N ILE A 17 43.191 12.245 -3.444 1.00 0.00 N ATOM 311 CA ILE A 17 42.627 12.463 -4.771 1.00 0.00 C ATOM 312 C ILE A 17 41.575 13.569 -4.724 1.00 0.00 C ATOM 313 O ILE A 17 41.486 14.392 -5.634 1.00 0.00 O ATOM 314 CB ILE A 17 41.980 11.173 -5.318 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.537 11.401 -6.771 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.768 10.796 -4.459 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.994 10.097 -7.368 1.00 0.00 C ATOM 0 H ILE A 17 43.149 11.281 -3.115 1.00 0.00 H new ATOM 0 HA ILE A 17 43.441 12.758 -5.433 1.00 0.00 H new ATOM 0 HB ILE A 17 42.706 10.361 -5.284 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.770 12.174 -6.808 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.379 11.759 -7.364 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.315 9.885 -4.849 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.088 10.630 -3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.038 11.605 -4.486 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.683 10.270 -8.398 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.773 9.335 -7.348 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.139 9.757 -6.783 1.00 0.00 H new ATOM 329 N ILE A 18 40.787 13.585 -3.652 1.00 0.00 N ATOM 330 CA ILE A 18 39.749 14.600 -3.491 1.00 0.00 C ATOM 331 C ILE A 18 40.373 15.931 -3.083 1.00 0.00 C ATOM 332 O ILE A 18 40.394 16.885 -3.861 1.00 0.00 O ATOM 333 CB ILE A 18 38.728 14.181 -2.410 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.328 12.716 -2.632 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.483 15.074 -2.495 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.253 12.303 -1.618 1.00 0.00 C ATOM 0 H ILE A 18 40.846 12.913 -2.887 1.00 0.00 H new ATOM 0 HA ILE A 18 39.237 14.705 -4.448 1.00 0.00 H new ATOM 0 HB ILE A 18 39.179 14.292 -1.424 1.00 0.00 H new ATOM 0 HG12 ILE A 18 37.952 12.583 -3.646 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.202 12.073 -2.529 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.767 14.774 -1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.769 16.114 -2.336 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.027 14.970 -3.480 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.977 11.262 -1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.644 12.417 -0.607 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.374 12.936 -1.741 1.00 0.00 H new ATOM 348 N GLY A 19 40.881 15.982 -1.856 1.00 0.00 N ATOM 349 CA GLY A 19 41.503 17.189 -1.345 1.00 0.00 C ATOM 350 C GLY A 19 42.069 16.977 0.044 1.00 0.00 C ATOM 351 O GLY A 19 41.798 17.752 0.961 1.00 0.00 O ATOM 0 H GLY A 19 40.872 15.200 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 19 42.300 17.503 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.770 17.995 -1.321 1.00 0.00 H new ATOM 355 N GLY A 20 42.859 15.917 0.201 1.00 0.00 N ATOM 356 CA GLY A 20 43.461 15.601 1.486 1.00 0.00 C ATOM 357 C GLY A 20 43.989 16.833 2.198 1.00 0.00 C ATOM 358 O GLY A 20 44.148 16.836 3.418 1.00 0.00 O ATOM 0 H GLY A 20 43.095 15.265 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 20 42.723 15.108 2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 20 44.277 14.893 1.338 1.00 0.00 H new ATOM 362 N ALA A 21 44.258 17.885 1.432 1.00 0.00 N ATOM 363 CA ALA A 21 44.767 19.123 2.010 1.00 0.00 C ATOM 364 C ALA A 21 43.821 19.625 3.094 1.00 0.00 C ATOM 365 O ALA A 21 44.156 19.612 4.280 1.00 0.00 O ATOM 366 CB ALA A 21 44.918 20.176 0.923 1.00 0.00 C ATOM 0 H ALA A 21 44.134 17.906 0.420 1.00 0.00 H new ATOM 0 HA ALA A 21 45.742 18.930 2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 21 45.299 21.099 1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 21 45.615 19.819 0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 21 43.948 20.366 0.463 1.00 0.00 H new ATOM 372 N ALA A 22 42.634 20.066 2.682 1.00 0.00 N ATOM 373 CA ALA A 22 41.639 20.570 3.625 1.00 0.00 C ATOM 374 C ALA A 22 40.900 19.410 4.286 1.00 0.00 C ATOM 375 O ALA A 22 40.662 19.421 5.494 1.00 0.00 O ATOM 376 CB ALA A 22 40.650 21.465 2.898 1.00 0.00 C ATOM 0 H ALA A 22 42.339 20.084 1.706 1.00 0.00 H new ATOM 0 HA ALA A 22 42.147 21.147 4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 22 39.910 21.839 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 22 41.181 22.305 2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 22 40.149 20.894 2.116 1.00 0.00 H new ATOM 382 N LEU A 23 40.540 18.411 3.485 1.00 0.00 N ATOM 383 CA LEU A 23 39.828 17.244 4.000 1.00 0.00 C ATOM 384 C LEU A 23 40.796 16.352 4.782 1.00 0.00 C ATOM 385 O LEU A 23 41.233 15.307 4.299 1.00 0.00 O ATOM 386 CB LEU A 23 39.189 16.473 2.821 1.00 0.00 C ATOM 387 CG LEU A 23 37.926 15.690 3.261 1.00 0.00 C ATOM 388 CD1 LEU A 23 38.241 14.805 4.476 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.758 16.654 3.592 1.00 0.00 C ATOM 0 H LEU A 23 40.728 18.385 2.483 1.00 0.00 H new ATOM 0 HA LEU A 23 39.035 17.561 4.678 1.00 0.00 H new ATOM 0 HB2 LEU A 23 38.924 17.174 2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 23 39.919 15.780 2.402 1.00 0.00 H new ATOM 0 HG LEU A 23 37.619 15.055 2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.344 14.262 4.773 1.00 0.00 H new ATOM 0 HD12 LEU A 23 39.026 14.095 4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 23 38.577 15.430 5.304 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.885 16.077 3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 23 37.054 17.320 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.512 17.244 2.709 1.00 0.00 H new ATOM 401 N ASP A 24 41.128 16.784 5.993 1.00 0.00 N ATOM 402 CA ASP A 24 42.045 16.034 6.842 1.00 0.00 C ATOM 403 C ASP A 24 42.114 16.673 8.225 1.00 0.00 C ATOM 404 O ASP A 24 42.349 15.994 9.224 1.00 0.00 O ATOM 405 CB ASP A 24 43.443 16.013 6.220 1.00 0.00 C ATOM 406 CG ASP A 24 43.936 17.449 6.025 1.00 0.00 C ATOM 407 OD1 ASP A 24 43.117 18.351 6.101 1.00 0.00 O ATOM 408 OD2 ASP A 24 45.124 17.621 5.804 1.00 0.00 O ATOM 0 H ASP A 24 40.777 17.647 6.408 1.00 0.00 H new ATOM 0 HA ASP A 24 41.679 15.011 6.933 1.00 0.00 H new ATOM 0 HB2 ASP A 24 44.131 15.465 6.864 1.00 0.00 H new ATOM 0 HB3 ASP A 24 43.419 15.492 5.263 1.00 0.00 H new ATOM 413 N HIS A 25 41.906 17.984 8.270 1.00 0.00 N ATOM 414 CA HIS A 25 41.944 18.712 9.532 1.00 0.00 C ATOM 415 C HIS A 25 40.943 18.122 10.520 1.00 0.00 C ATOM 416 O HIS A 25 39.740 18.357 10.414 1.00 0.00 O ATOM 417 CB HIS A 25 41.622 20.188 9.293 1.00 0.00 C ATOM 418 CG HIS A 25 41.761 20.948 10.583 1.00 0.00 C ATOM 419 ND1 HIS A 25 42.994 21.190 11.169 1.00 0.00 N ATOM 420 CD2 HIS A 25 40.832 21.528 11.411 1.00 0.00 C ATOM 421 CE1 HIS A 25 42.775 21.888 12.298 1.00 0.00 C ATOM 422 NE2 HIS A 25 41.475 22.122 12.493 1.00 0.00 N ATOM 0 H HIS A 25 41.710 18.561 7.452 1.00 0.00 H new ATOM 0 HA HIS A 25 42.946 18.624 9.952 1.00 0.00 H new ATOM 0 HB2 HIS A 25 42.295 20.601 8.541 1.00 0.00 H new ATOM 0 HB3 HIS A 25 40.609 20.292 8.905 1.00 0.00 H new ATOM 0 HD2 HIS A 25 39.764 21.524 11.248 1.00 0.00 H new ATOM 0 HE1 HIS A 25 43.556 22.219 12.966 1.00 0.00 H new ATOM 0 HE2 HIS A 25 41.046 22.627 13.268 1.00 0.00 H new ATOM 430 N LEU A 26 41.449 17.354 11.480 1.00 0.00 N ATOM 431 CA LEU A 26 40.587 16.735 12.481 1.00 0.00 C ATOM 432 C LEU A 26 39.887 17.806 13.313 1.00 0.00 C ATOM 433 O LEU A 26 40.470 18.364 14.242 1.00 0.00 O ATOM 434 CB LEU A 26 41.410 15.828 13.405 1.00 0.00 C ATOM 435 CG LEU A 26 42.318 14.905 12.580 1.00 0.00 C ATOM 436 CD1 LEU A 26 43.183 14.073 13.532 1.00 0.00 C ATOM 437 CD2 LEU A 26 41.465 13.968 11.707 1.00 0.00 C ATOM 0 H LEU A 26 42.442 17.147 11.586 1.00 0.00 H new ATOM 0 HA LEU A 26 39.838 16.136 11.964 1.00 0.00 H new ATOM 0 HB2 LEU A 26 42.014 16.436 14.078 1.00 0.00 H new ATOM 0 HB3 LEU A 26 40.743 15.231 14.027 1.00 0.00 H new ATOM 0 HG LEU A 26 42.954 15.508 11.932 1.00 0.00 H new ATOM 0 HD11 LEU A 26 43.831 13.415 12.953 1.00 0.00 H new ATOM 0 HD12 LEU A 26 43.794 14.737 14.143 1.00 0.00 H new ATOM 0 HD13 LEU A 26 42.541 13.474 14.178 1.00 0.00 H new ATOM 0 HD21 LEU A 26 42.118 13.317 11.126 1.00 0.00 H new ATOM 0 HD22 LEU A 26 40.823 13.361 12.345 1.00 0.00 H new ATOM 0 HD23 LEU A 26 40.849 14.561 11.031 1.00 0.00 H new TER 449 LEU A 26