USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 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+ -121:sc= 0.122 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.118) 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+ -110:sc= -0.482 (180deg=-1.7) USER MOD Single : A 25 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.222 -0.042 -0.278 1.00 0.00 N ATOM 2 CA GLY A 1 55.542 -0.494 0.122 1.00 0.00 C ATOM 3 C GLY A 1 56.514 0.660 0.272 1.00 0.00 C ATOM 4 O GLY A 1 56.163 1.815 0.034 1.00 0.00 O ATOM 0 H1 GLY A 1 53.524 -0.333 0.436 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.221 0.995 -0.362 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.974 -0.464 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.470 -1.033 1.067 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.925 -1.197 -0.618 1.00 0.00 H new ATOM 10 N ARG A 2 57.743 0.344 0.670 1.00 0.00 N ATOM 11 CA ARG A 2 58.770 1.368 0.853 1.00 0.00 C ATOM 12 C ARG A 2 59.362 1.777 -0.493 1.00 0.00 C ATOM 13 O ARG A 2 60.500 2.242 -0.565 1.00 0.00 O ATOM 14 CB ARG A 2 59.879 0.834 1.760 1.00 0.00 C ATOM 15 CG ARG A 2 60.545 -0.376 1.098 1.00 0.00 C ATOM 16 CD ARG A 2 61.447 -1.084 2.111 1.00 0.00 C ATOM 17 NE ARG A 2 62.107 -2.250 1.458 1.00 0.00 N ATOM 18 CZ ARG A 2 62.711 -3.152 2.184 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.569 -3.149 3.481 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.456 -4.056 1.611 1.00 0.00 N ATOM 0 H ARG A 2 58.052 -0.607 0.871 1.00 0.00 H new ATOM 0 HA ARG A 2 58.311 2.242 1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.618 1.613 1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.466 0.550 2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.785 -1.065 0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 2 61.131 -0.055 0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.199 -0.392 2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.860 -1.417 2.967 1.00 0.00 H new ATOM 0 HE ARG A 2 62.087 -2.344 0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.986 -2.442 3.929 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.041 -3.854 4.047 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.566 -4.058 0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 2 63.928 -4.761 2.177 1.00 0.00 H new ATOM 34 N ARG A 3 58.584 1.603 -1.557 1.00 0.00 N ATOM 35 CA ARG A 3 59.044 1.959 -2.894 1.00 0.00 C ATOM 36 C ARG A 3 59.376 3.446 -2.969 1.00 0.00 C ATOM 37 O ARG A 3 60.198 3.868 -3.782 1.00 0.00 O ATOM 38 CB ARG A 3 57.965 1.621 -3.925 1.00 0.00 C ATOM 39 CG ARG A 3 58.514 1.852 -5.334 1.00 0.00 C ATOM 40 CD ARG A 3 57.488 1.383 -6.366 1.00 0.00 C ATOM 41 NE ARG A 3 57.175 -0.057 -6.138 1.00 0.00 N ATOM 42 CZ ARG A 3 56.343 -0.677 -6.929 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.680 -1.820 -7.461 1.00 0.00 N ATOM 44 NH2 ARG A 3 55.176 -0.155 -7.186 1.00 0.00 N ATOM 0 H ARG A 3 57.639 1.221 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 3 59.946 1.387 -3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.651 0.583 -3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.083 2.241 -3.761 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.735 2.909 -5.480 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.450 1.309 -5.464 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.579 1.980 -6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.878 1.526 -7.374 1.00 0.00 H new ATOM 0 HE ARG A 3 57.611 -0.557 -5.364 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.593 -2.228 -7.258 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.031 -2.306 -8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.914 0.738 -6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.526 -0.640 -7.804 1.00 0.00 H new ATOM 58 N LYS A 4 58.730 4.234 -2.115 1.00 0.00 N ATOM 59 CA LYS A 4 58.960 5.677 -2.089 1.00 0.00 C ATOM 60 C LYS A 4 58.468 6.257 -0.765 1.00 0.00 C ATOM 61 O LYS A 4 57.807 7.295 -0.738 1.00 0.00 O ATOM 62 CB LYS A 4 58.225 6.339 -3.266 1.00 0.00 C ATOM 63 CG LYS A 4 58.798 7.735 -3.536 1.00 0.00 C ATOM 64 CD LYS A 4 58.107 8.340 -4.760 1.00 0.00 C ATOM 65 CE LYS A 4 58.764 9.676 -5.115 1.00 0.00 C ATOM 66 NZ LYS A 4 58.423 10.688 -4.076 1.00 0.00 N ATOM 0 H LYS A 4 58.047 3.901 -1.435 1.00 0.00 H new ATOM 0 HA LYS A 4 60.028 5.874 -2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.322 5.720 -4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.161 6.413 -3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.649 8.376 -2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.873 7.672 -3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.176 7.654 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.047 8.488 -4.555 1.00 0.00 H new ATOM 0 HE2 LYS A 4 59.845 9.556 -5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.421 10.014 -6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.723 11.630 -4.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.396 10.688 -3.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.913 10.453 -3.189 1.00 0.00 H new ATOM 80 N ARG A 5 58.791 5.570 0.328 1.00 0.00 N ATOM 81 CA ARG A 5 58.374 6.013 1.655 1.00 0.00 C ATOM 82 C ARG A 5 56.851 6.063 1.740 1.00 0.00 C ATOM 83 O ARG A 5 56.184 6.513 0.810 1.00 0.00 O ATOM 84 CB ARG A 5 58.961 7.402 1.959 1.00 0.00 C ATOM 85 CG ARG A 5 58.845 7.720 3.471 1.00 0.00 C ATOM 86 CD ARG A 5 60.060 7.173 4.233 1.00 0.00 C ATOM 87 NE ARG A 5 61.306 7.785 3.690 1.00 0.00 N ATOM 88 CZ ARG A 5 62.456 7.537 4.255 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.496 6.999 5.443 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.565 7.828 3.633 1.00 0.00 N ATOM 0 H ARG A 5 59.337 4.709 0.321 1.00 0.00 H new ATOM 0 HA ARG A 5 58.746 5.302 2.393 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.007 7.436 1.653 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.434 8.161 1.380 1.00 0.00 H new ATOM 0 HG2 ARG A 5 58.773 8.798 3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 5 57.931 7.282 3.871 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.966 7.396 5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.104 6.088 4.138 1.00 0.00 H new ATOM 0 HE ARG A 5 61.260 8.398 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.629 6.772 5.930 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.395 6.805 5.885 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.534 8.250 2.705 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.464 7.634 4.075 1.00 0.00 H new ATOM 104 N LYS A 6 56.305 5.596 2.859 1.00 0.00 N ATOM 105 CA LYS A 6 54.858 5.594 3.045 1.00 0.00 C ATOM 106 C LYS A 6 54.287 6.984 2.768 1.00 0.00 C ATOM 107 O LYS A 6 54.151 7.807 3.673 1.00 0.00 O ATOM 108 CB LYS A 6 54.506 5.155 4.480 1.00 0.00 C ATOM 109 CG LYS A 6 55.386 5.907 5.524 1.00 0.00 C ATOM 110 CD LYS A 6 56.495 4.988 6.065 1.00 0.00 C ATOM 111 CE LYS A 6 57.481 5.811 6.897 1.00 0.00 C ATOM 112 NZ LYS A 6 58.511 4.908 7.483 1.00 0.00 N ATOM 0 H LYS A 6 56.836 5.218 3.643 1.00 0.00 H new ATOM 0 HA LYS A 6 54.418 4.887 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.452 5.353 4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.653 4.080 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.831 6.789 5.064 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.763 6.257 6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.060 4.196 6.675 1.00 0.00 H new ATOM 0 HD3 LYS A 6 57.016 4.504 5.239 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.957 6.567 6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.952 6.339 7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 59.181 5.467 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 58.049 4.203 8.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 59.023 4.423 6.719 1.00 0.00 H new ATOM 126 N TRP A 7 53.963 7.231 1.504 1.00 0.00 N ATOM 127 CA TRP A 7 53.411 8.515 1.087 1.00 0.00 C ATOM 128 C TRP A 7 52.937 8.417 -0.358 1.00 0.00 C ATOM 129 O TRP A 7 52.118 9.213 -0.817 1.00 0.00 O ATOM 130 CB TRP A 7 54.478 9.606 1.205 1.00 0.00 C ATOM 131 CG TRP A 7 53.857 10.940 0.944 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.851 11.576 -0.252 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.155 11.813 1.876 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.190 12.785 -0.118 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.741 12.981 1.173 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.838 11.710 3.254 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.034 14.012 1.815 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.126 12.747 3.905 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.725 13.896 3.185 1.00 0.00 C ATOM 0 H TRP A 7 54.074 6.556 0.747 1.00 0.00 H new ATOM 0 HA TRP A 7 52.570 8.770 1.731 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.923 9.588 2.200 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.282 9.422 0.493 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.291 11.200 -1.164 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.052 13.449 -0.879 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.141 10.836 3.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.729 14.888 1.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.889 12.660 4.955 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.182 14.684 3.685 1.00 0.00 H new ATOM 150 N LEU A 8 53.468 7.423 -1.061 1.00 0.00 N ATOM 151 CA LEU A 8 53.115 7.194 -2.460 1.00 0.00 C ATOM 152 C LEU A 8 51.606 6.957 -2.612 1.00 0.00 C ATOM 153 O LEU A 8 51.159 5.823 -2.783 1.00 0.00 O ATOM 154 CB LEU A 8 53.917 5.988 -3.038 1.00 0.00 C ATOM 155 CG LEU A 8 54.416 5.047 -1.923 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.240 4.450 -1.128 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.210 3.905 -2.565 1.00 0.00 C ATOM 0 H LEU A 8 54.146 6.760 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 8 53.378 8.088 -3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.286 5.430 -3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.768 6.358 -3.610 1.00 0.00 H new ATOM 0 HG LEU A 8 55.040 5.620 -1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.624 3.791 -0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.664 5.255 -0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.598 3.881 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.570 3.230 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.567 3.356 -3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 8 56.059 4.315 -3.112 1.00 0.00 H new ATOM 169 N ARG A 9 50.833 8.039 -2.564 1.00 0.00 N ATOM 170 CA ARG A 9 49.384 7.949 -2.716 1.00 0.00 C ATOM 171 C ARG A 9 48.804 6.816 -1.874 1.00 0.00 C ATOM 172 O ARG A 9 47.739 6.284 -2.192 1.00 0.00 O ATOM 173 CB ARG A 9 49.025 7.723 -4.188 1.00 0.00 C ATOM 174 CG ARG A 9 49.837 8.672 -5.077 1.00 0.00 C ATOM 175 CD ARG A 9 49.566 10.129 -4.678 1.00 0.00 C ATOM 176 NE ARG A 9 49.983 11.028 -5.791 1.00 0.00 N ATOM 177 CZ ARG A 9 50.058 12.316 -5.595 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.215 12.876 -5.376 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.974 13.043 -5.618 1.00 0.00 N ATOM 0 H ARG A 9 51.185 8.986 -2.421 1.00 0.00 H new ATOM 0 HA ARG A 9 48.955 8.889 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.228 6.689 -4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.959 7.891 -4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.900 8.452 -4.981 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.573 8.518 -6.123 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.507 10.268 -4.460 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.114 10.378 -3.769 1.00 0.00 H new ATOM 0 HE ARG A 9 50.210 10.637 -6.705 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.062 12.307 -5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.273 13.883 -5.223 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.069 12.604 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.032 14.050 -5.465 1.00 0.00 H new ATOM 193 N ARG A 10 49.495 6.453 -0.797 1.00 0.00 N ATOM 194 CA ARG A 10 49.012 5.382 0.079 1.00 0.00 C ATOM 195 C ARG A 10 47.519 5.585 0.365 1.00 0.00 C ATOM 196 O ARG A 10 46.668 5.071 -0.361 1.00 0.00 O ATOM 197 CB ARG A 10 49.825 5.353 1.396 1.00 0.00 C ATOM 198 CG ARG A 10 50.342 6.759 1.728 1.00 0.00 C ATOM 199 CD ARG A 10 50.866 6.795 3.167 1.00 0.00 C ATOM 200 NE ARG A 10 49.781 6.395 4.107 1.00 0.00 N ATOM 201 CZ ARG A 10 49.988 6.431 5.396 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.648 5.468 5.978 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.533 7.431 6.101 1.00 0.00 N ATOM 0 H ARG A 10 50.378 6.875 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 10 49.147 4.423 -0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.200 4.985 2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.663 4.662 1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.136 7.037 1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.542 7.489 1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.717 6.122 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.220 7.797 3.410 1.00 0.00 H new ATOM 0 HE ARG A 10 48.877 6.093 3.744 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.003 4.687 5.426 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.810 5.496 6.985 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.016 8.183 5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.694 7.460 7.108 1.00 0.00 H new ATOM 217 N ILE A 11 47.209 6.351 1.408 1.00 0.00 N ATOM 218 CA ILE A 11 45.816 6.629 1.755 1.00 0.00 C ATOM 219 C ILE A 11 45.317 7.839 0.971 1.00 0.00 C ATOM 220 O ILE A 11 44.114 8.092 0.902 1.00 0.00 O ATOM 221 CB ILE A 11 45.662 6.918 3.265 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.677 8.004 3.702 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.905 5.622 4.053 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.227 8.661 5.014 1.00 0.00 C ATOM 0 H ILE A 11 47.896 6.787 2.023 1.00 0.00 H new ATOM 0 HA ILE A 11 45.228 5.746 1.502 1.00 0.00 H new ATOM 0 HB ILE A 11 44.654 7.282 3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.663 7.558 3.831 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.768 8.760 2.922 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.798 5.819 5.120 1.00 0.00 H new ATOM 0 HG22 ILE A 11 45.178 4.869 3.748 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.912 5.257 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 11 46.951 9.421 5.307 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.251 9.125 4.873 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.159 7.904 5.795 1.00 0.00 H new ATOM 236 N GLY A 12 46.251 8.585 0.383 1.00 0.00 N ATOM 237 CA GLY A 12 45.894 9.760 -0.387 1.00 0.00 C ATOM 238 C GLY A 12 44.942 9.419 -1.509 1.00 0.00 C ATOM 239 O GLY A 12 44.015 10.174 -1.803 1.00 0.00 O ATOM 0 H GLY A 12 47.252 8.393 0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.435 10.500 0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.795 10.214 -0.799 1.00 0.00 H new ATOM 243 N LYS A 13 45.158 8.264 -2.126 1.00 0.00 N ATOM 244 CA LYS A 13 44.295 7.813 -3.207 1.00 0.00 C ATOM 245 C LYS A 13 42.842 7.851 -2.746 1.00 0.00 C ATOM 246 O LYS A 13 41.915 7.760 -3.550 1.00 0.00 O ATOM 247 CB LYS A 13 44.680 6.388 -3.610 1.00 0.00 C ATOM 248 CG LYS A 13 43.712 5.860 -4.675 1.00 0.00 C ATOM 249 CD LYS A 13 44.283 4.585 -5.311 1.00 0.00 C ATOM 250 CE LYS A 13 44.609 3.552 -4.222 1.00 0.00 C ATOM 251 NZ LYS A 13 44.733 2.204 -4.844 1.00 0.00 N ATOM 0 H LYS A 13 45.920 7.626 -1.897 1.00 0.00 H new ATOM 0 HA LYS A 13 44.414 8.470 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.699 6.374 -3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.661 5.737 -2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.742 5.650 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.551 6.619 -5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.564 4.167 -6.016 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.183 4.824 -5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.537 3.819 -3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.825 3.545 -3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.954 1.502 -4.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.836 1.951 -5.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.496 2.217 -5.551 1.00 0.00 H new ATOM 265 N GLY A 14 42.661 7.992 -1.432 1.00 0.00 N ATOM 266 CA GLY A 14 41.336 8.049 -0.832 1.00 0.00 C ATOM 267 C GLY A 14 40.896 9.474 -0.550 1.00 0.00 C ATOM 268 O GLY A 14 39.755 9.839 -0.830 1.00 0.00 O ATOM 0 H GLY A 14 43.426 8.069 -0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.616 7.573 -1.498 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.335 7.479 0.097 1.00 0.00 H new ATOM 272 N VAL A 15 41.800 10.288 0.017 1.00 0.00 N ATOM 273 CA VAL A 15 41.477 11.688 0.342 1.00 0.00 C ATOM 274 C VAL A 15 42.160 12.652 -0.625 1.00 0.00 C ATOM 275 O VAL A 15 41.549 13.621 -1.075 1.00 0.00 O ATOM 276 CB VAL A 15 41.909 12.044 1.781 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.033 11.284 2.777 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.376 11.656 2.003 1.00 0.00 C ATOM 0 H VAL A 15 42.750 10.006 0.258 1.00 0.00 H new ATOM 0 HA VAL A 15 40.395 11.789 0.253 1.00 0.00 H new ATOM 0 HB VAL A 15 41.795 13.118 1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.337 11.534 3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.990 11.563 2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.147 10.212 2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.670 11.912 3.021 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.496 10.584 1.849 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.006 12.197 1.297 1.00 0.00 H new ATOM 288 N LYS A 16 43.425 12.393 -0.938 1.00 0.00 N ATOM 289 CA LYS A 16 44.159 13.265 -1.847 1.00 0.00 C ATOM 290 C LYS A 16 43.396 13.433 -3.155 1.00 0.00 C ATOM 291 O LYS A 16 43.306 14.537 -3.692 1.00 0.00 O ATOM 292 CB LYS A 16 45.556 12.693 -2.125 1.00 0.00 C ATOM 293 CG LYS A 16 46.452 13.759 -2.801 1.00 0.00 C ATOM 294 CD LYS A 16 47.143 14.633 -1.742 1.00 0.00 C ATOM 295 CE LYS A 16 48.068 15.637 -2.432 1.00 0.00 C ATOM 296 NZ LYS A 16 49.207 14.911 -3.060 1.00 0.00 N ATOM 0 H LYS A 16 43.957 11.599 -0.582 1.00 0.00 H new ATOM 0 HA LYS A 16 44.266 14.242 -1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.013 12.364 -1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.475 11.816 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.202 13.270 -3.423 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.849 14.384 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.397 15.160 -1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.715 14.008 -1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.517 16.195 -3.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.440 16.362 -1.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.082 15.121 -2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.024 13.888 -3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.311 15.217 -4.048 1.00 0.00 H new ATOM 310 N ILE A 17 42.837 12.336 -3.662 1.00 0.00 N ATOM 311 CA ILE A 17 42.074 12.390 -4.906 1.00 0.00 C ATOM 312 C ILE A 17 41.040 13.516 -4.829 1.00 0.00 C ATOM 313 O ILE A 17 41.034 14.421 -5.664 1.00 0.00 O ATOM 314 CB ILE A 17 41.379 11.029 -5.198 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.399 11.158 -6.380 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.617 10.532 -3.961 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.105 11.783 -7.591 1.00 0.00 C ATOM 0 H ILE A 17 42.897 11.411 -3.237 1.00 0.00 H new ATOM 0 HA ILE A 17 42.763 12.592 -5.726 1.00 0.00 H new ATOM 0 HB ILE A 17 42.156 10.309 -5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.007 10.176 -6.646 1.00 0.00 H new ATOM 0 HG13 ILE A 17 39.547 11.773 -6.090 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.138 9.579 -4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.314 10.401 -3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.857 11.263 -3.684 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.401 11.868 -8.419 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.474 12.774 -7.326 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.942 11.152 -7.890 1.00 0.00 H new ATOM 329 N ILE A 18 40.188 13.469 -3.806 1.00 0.00 N ATOM 330 CA ILE A 18 39.173 14.501 -3.608 1.00 0.00 C ATOM 331 C ILE A 18 38.437 14.279 -2.287 1.00 0.00 C ATOM 332 O ILE A 18 37.640 13.351 -2.149 1.00 0.00 O ATOM 333 CB ILE A 18 38.147 14.534 -4.772 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.272 15.787 -4.629 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.259 13.268 -4.767 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.285 15.857 -5.795 1.00 0.00 C ATOM 0 H ILE A 18 40.181 12.729 -3.104 1.00 0.00 H new ATOM 0 HA ILE A 18 39.690 15.460 -3.583 1.00 0.00 H new ATOM 0 HB ILE A 18 38.687 14.560 -5.718 1.00 0.00 H new ATOM 0 HG12 ILE A 18 36.732 15.760 -3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.897 16.680 -4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.550 13.318 -5.593 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.886 12.383 -4.880 1.00 0.00 H new ATOM 0 HG23 ILE A 18 36.715 13.209 -3.824 1.00 0.00 H new ATOM 0 HD11 ILE A 18 35.664 16.747 -5.693 1.00 0.00 H new ATOM 0 HD12 ILE A 18 36.835 15.904 -6.735 1.00 0.00 H new ATOM 0 HD13 ILE A 18 35.652 14.970 -5.789 1.00 0.00 H new ATOM 348 N GLY A 19 38.719 15.136 -1.308 1.00 0.00 N ATOM 349 CA GLY A 19 38.088 15.031 -0.002 1.00 0.00 C ATOM 350 C GLY A 19 36.717 15.680 0.013 1.00 0.00 C ATOM 351 O GLY A 19 36.551 16.790 0.518 1.00 0.00 O ATOM 0 H GLY A 19 39.379 15.908 -1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.996 13.981 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.723 15.504 0.748 1.00 0.00 H new ATOM 355 N GLY A 20 35.732 14.986 -0.548 1.00 0.00 N ATOM 356 CA GLY A 20 34.376 15.505 -0.601 1.00 0.00 C ATOM 357 C GLY A 20 33.937 16.108 0.720 1.00 0.00 C ATOM 358 O GLY A 20 33.262 17.137 0.749 1.00 0.00 O ATOM 0 H GLY A 20 35.850 14.065 -0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.309 16.262 -1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.693 14.702 -0.876 1.00 0.00 H new ATOM 362 N ALA A 21 34.320 15.464 1.817 1.00 0.00 N ATOM 363 CA ALA A 21 33.956 15.951 3.144 1.00 0.00 C ATOM 364 C ALA A 21 34.310 17.427 3.292 1.00 0.00 C ATOM 365 O ALA A 21 33.483 18.234 3.715 1.00 0.00 O ATOM 366 CB ALA A 21 34.677 15.136 4.206 1.00 0.00 C ATOM 0 H ALA A 21 34.878 14.610 1.815 1.00 0.00 H new ATOM 0 HA ALA A 21 32.879 15.840 3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.402 15.503 5.195 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.392 14.088 4.116 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.754 15.232 4.070 1.00 0.00 H new ATOM 372 N ALA A 22 35.547 17.772 2.942 1.00 0.00 N ATOM 373 CA ALA A 22 36.006 19.155 3.042 1.00 0.00 C ATOM 374 C ALA A 22 35.462 19.991 1.886 1.00 0.00 C ATOM 375 O ALA A 22 34.946 21.089 2.091 1.00 0.00 O ATOM 376 CB ALA A 22 37.526 19.193 3.035 1.00 0.00 C ATOM 0 H ALA A 22 36.245 17.118 2.589 1.00 0.00 H new ATOM 0 HA ALA A 22 35.636 19.576 3.977 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.864 20.226 3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 22 37.908 18.624 3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.897 18.756 2.108 1.00 0.00 H new ATOM 382 N LEU A 23 35.587 19.463 0.670 1.00 0.00 N ATOM 383 CA LEU A 23 35.110 20.168 -0.519 1.00 0.00 C ATOM 384 C LEU A 23 33.586 20.039 -0.630 1.00 0.00 C ATOM 385 O LEU A 23 33.063 19.501 -1.606 1.00 0.00 O ATOM 386 CB LEU A 23 35.809 19.584 -1.772 1.00 0.00 C ATOM 387 CG LEU A 23 35.984 20.655 -2.864 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.800 20.070 -4.017 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.617 21.099 -3.389 1.00 0.00 C ATOM 0 H LEU A 23 36.012 18.555 0.482 1.00 0.00 H new ATOM 0 HA LEU A 23 35.353 21.228 -0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.783 19.183 -1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.222 18.753 -2.165 1.00 0.00 H new ATOM 0 HG LEU A 23 36.501 21.516 -2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 23 36.927 20.825 -4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.778 19.760 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.278 19.208 -4.432 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.752 21.857 -4.161 1.00 0.00 H new ATOM 0 HD22 LEU A 23 34.093 20.241 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.031 21.516 -2.570 1.00 0.00 H new ATOM 401 N ASP A 24 32.882 20.539 0.379 1.00 0.00 N ATOM 402 CA ASP A 24 31.425 20.479 0.389 1.00 0.00 C ATOM 403 C ASP A 24 30.866 21.294 1.550 1.00 0.00 C ATOM 404 O ASP A 24 29.671 21.243 1.839 1.00 0.00 O ATOM 405 CB ASP A 24 30.960 19.026 0.514 1.00 0.00 C ATOM 406 CG ASP A 24 29.432 18.975 0.473 1.00 0.00 C ATOM 407 OD1 ASP A 24 28.879 17.984 0.921 1.00 0.00 O ATOM 408 OD2 ASP A 24 28.840 19.928 -0.006 1.00 0.00 O ATOM 0 H ASP A 24 33.294 20.988 1.197 1.00 0.00 H new ATOM 0 HA ASP A 24 31.057 20.897 -0.548 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.376 18.429 -0.297 1.00 0.00 H new ATOM 0 HB3 ASP A 24 31.324 18.595 1.447 1.00 0.00 H new ATOM 413 N HIS A 25 31.741 22.047 2.212 1.00 0.00 N ATOM 414 CA HIS A 25 31.326 22.872 3.344 1.00 0.00 C ATOM 415 C HIS A 25 30.083 23.686 2.993 1.00 0.00 C ATOM 416 O HIS A 25 29.857 24.021 1.830 1.00 0.00 O ATOM 417 CB HIS A 25 32.461 23.817 3.744 1.00 0.00 C ATOM 418 CG HIS A 25 32.822 24.693 2.576 1.00 0.00 C ATOM 419 ND1 HIS A 25 32.800 26.077 2.655 1.00 0.00 N ATOM 420 CD2 HIS A 25 33.218 24.397 1.295 1.00 0.00 C ATOM 421 CE1 HIS A 25 33.172 26.558 1.455 1.00 0.00 C ATOM 422 NE2 HIS A 25 33.438 25.577 0.589 1.00 0.00 N ATOM 0 H HIS A 25 32.734 22.103 1.987 1.00 0.00 H new ATOM 0 HA HIS A 25 31.088 22.213 4.179 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.155 24.431 4.591 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.331 23.243 4.064 1.00 0.00 H new ATOM 0 HD2 HIS A 25 33.340 23.401 0.896 1.00 0.00 H new ATOM 0 HE1 HIS A 25 33.246 27.610 1.221 1.00 0.00 H new ATOM 0 HE2 HIS A 25 33.738 25.672 -0.381 1.00 0.00 H new ATOM 430 N LEU A 26 29.280 23.998 4.007 1.00 0.00 N ATOM 431 CA LEU A 26 28.059 24.771 3.797 1.00 0.00 C ATOM 432 C LEU A 26 27.575 25.369 5.119 1.00 0.00 C ATOM 433 O LEU A 26 27.018 26.468 5.148 1.00 0.00 O ATOM 434 CB LEU A 26 26.968 23.871 3.183 1.00 0.00 C ATOM 435 CG LEU A 26 27.067 22.450 3.757 1.00 0.00 C ATOM 436 CD1 LEU A 26 26.994 22.491 5.291 1.00 0.00 C ATOM 437 CD2 LEU A 26 25.906 21.610 3.212 1.00 0.00 C ATOM 0 H LEU A 26 29.451 23.730 4.976 1.00 0.00 H new ATOM 0 HA LEU A 26 28.272 25.588 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 26 25.983 24.288 3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.078 23.842 2.099 1.00 0.00 H new ATOM 0 HG LEU A 26 28.019 22.008 3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.065 21.478 5.686 1.00 0.00 H new ATOM 0 HD12 LEU A 26 27.818 23.090 5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.047 22.934 5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 26 25.968 20.599 3.614 1.00 0.00 H new ATOM 0 HD22 LEU A 26 24.959 22.061 3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.964 21.572 2.124 1.00 0.00 H new TER 449 LEU A 26