USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=6 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+ -125:sc= 0.0541 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= -0.682 (180deg=-1.22) USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= -5.63! (180deg=-5.87!) USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= -1.29 (180deg=-1.94) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0219 (180deg=-0.391) USER MOD Single : A 25 HIS : no HE2:sc= -0.449 K(o=-0.45,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.760 -0.151 -4.172 1.00 0.00 N ATOM 2 CA GLY A 1 56.490 -0.204 -2.919 1.00 0.00 C ATOM 3 C GLY A 1 56.760 1.179 -2.362 1.00 0.00 C ATOM 4 O GLY A 1 56.060 2.138 -2.687 1.00 0.00 O ATOM 0 H1 GLY A 1 54.897 -0.727 -4.096 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.501 0.834 -4.382 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.358 -0.522 -4.938 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.921 -0.783 -2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.435 -0.725 -3.072 1.00 0.00 H new ATOM 10 N ARG A 2 57.782 1.282 -1.517 1.00 0.00 N ATOM 11 CA ARG A 2 58.141 2.562 -0.915 1.00 0.00 C ATOM 12 C ARG A 2 58.845 3.455 -1.932 1.00 0.00 C ATOM 13 O ARG A 2 60.072 3.541 -1.951 1.00 0.00 O ATOM 14 CB ARG A 2 59.057 2.334 0.288 1.00 0.00 C ATOM 15 CG ARG A 2 58.450 1.262 1.197 1.00 0.00 C ATOM 16 CD ARG A 2 59.272 1.157 2.482 1.00 0.00 C ATOM 17 NE ARG A 2 58.655 0.143 3.384 1.00 0.00 N ATOM 18 CZ ARG A 2 57.441 0.319 3.829 1.00 0.00 C ATOM 19 NH1 ARG A 2 56.539 -0.607 3.647 1.00 0.00 N ATOM 20 NH2 ARG A 2 57.128 1.421 4.454 1.00 0.00 N ATOM 0 H ARG A 2 58.373 0.500 -1.235 1.00 0.00 H new ATOM 0 HA ARG A 2 57.227 3.057 -0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.046 2.023 -0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.186 3.264 0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.416 1.514 1.434 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.434 0.301 0.683 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.298 0.875 2.248 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.313 2.126 2.980 1.00 0.00 H new ATOM 0 HE ARG A 2 59.182 -0.688 3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 2 56.783 -1.468 3.157 1.00 0.00 H new ATOM 0 HH12 ARG A 2 55.590 -0.470 3.995 1.00 0.00 H new ATOM 0 HH21 ARG A 2 57.832 2.145 4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 2 56.179 1.558 4.802 1.00 0.00 H new ATOM 34 N ARG A 3 58.060 4.115 -2.777 1.00 0.00 N ATOM 35 CA ARG A 3 58.620 4.997 -3.794 1.00 0.00 C ATOM 36 C ARG A 3 59.364 6.160 -3.146 1.00 0.00 C ATOM 37 O ARG A 3 60.395 6.608 -3.651 1.00 0.00 O ATOM 38 CB ARG A 3 57.502 5.539 -4.689 1.00 0.00 C ATOM 39 CG ARG A 3 56.820 4.377 -5.415 1.00 0.00 C ATOM 40 CD ARG A 3 55.653 4.911 -6.248 1.00 0.00 C ATOM 41 NE ARG A 3 54.626 5.499 -5.344 1.00 0.00 N ATOM 42 CZ ARG A 3 53.587 6.108 -5.845 1.00 0.00 C ATOM 43 NH1 ARG A 3 53.374 7.366 -5.574 1.00 0.00 N ATOM 44 NH2 ARG A 3 52.760 5.459 -6.619 1.00 0.00 N ATOM 0 H ARG A 3 57.042 4.057 -2.778 1.00 0.00 H new ATOM 0 HA ARG A 3 59.323 4.423 -4.398 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.774 6.084 -4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.911 6.244 -5.413 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.536 3.866 -6.058 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.460 3.644 -4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.009 5.665 -6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.215 4.106 -6.838 1.00 0.00 H new ATOM 0 HE ARG A 3 54.735 5.425 -4.333 1.00 0.00 H new ATOM 0 HH11 ARG A 3 54.020 7.874 -4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 3 52.561 7.842 -5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 3 52.926 4.475 -6.832 1.00 0.00 H new ATOM 0 HH22 ARG A 3 51.948 5.935 -7.011 1.00 0.00 H new ATOM 58 N LYS A 4 58.838 6.646 -2.026 1.00 0.00 N ATOM 59 CA LYS A 4 59.464 7.758 -1.319 1.00 0.00 C ATOM 60 C LYS A 4 58.794 7.978 0.036 1.00 0.00 C ATOM 61 O LYS A 4 58.145 9.001 0.260 1.00 0.00 O ATOM 62 CB LYS A 4 59.365 9.035 -2.164 1.00 0.00 C ATOM 63 CG LYS A 4 57.937 9.185 -2.713 1.00 0.00 C ATOM 64 CD LYS A 4 57.713 10.624 -3.197 1.00 0.00 C ATOM 65 CE LYS A 4 58.772 10.993 -4.239 1.00 0.00 C ATOM 66 NZ LYS A 4 58.941 9.868 -5.202 1.00 0.00 N ATOM 0 H LYS A 4 57.987 6.291 -1.591 1.00 0.00 H new ATOM 0 HA LYS A 4 60.514 7.517 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.625 9.904 -1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 4 60.079 8.994 -2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.779 8.487 -3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.212 8.935 -1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.717 10.721 -3.628 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.764 11.313 -2.354 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.475 11.897 -4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 4 59.720 11.209 -3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.270 10.240 -6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.641 9.195 -4.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.030 9.384 -5.333 1.00 0.00 H new ATOM 80 N ARG A 5 58.956 7.014 0.937 1.00 0.00 N ATOM 81 CA ARG A 5 58.360 7.120 2.264 1.00 0.00 C ATOM 82 C ARG A 5 56.862 7.384 2.154 1.00 0.00 C ATOM 83 O ARG A 5 56.334 7.559 1.057 1.00 0.00 O ATOM 84 CB ARG A 5 59.030 8.254 3.050 1.00 0.00 C ATOM 85 CG ARG A 5 60.551 8.178 2.878 1.00 0.00 C ATOM 86 CD ARG A 5 61.063 6.803 3.318 1.00 0.00 C ATOM 87 NE ARG A 5 60.379 6.393 4.577 1.00 0.00 N ATOM 88 CZ ARG A 5 60.728 6.929 5.716 1.00 0.00 C ATOM 89 NH1 ARG A 5 59.870 7.643 6.392 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.935 6.750 6.178 1.00 0.00 N ATOM 0 H ARG A 5 59.489 6.159 0.775 1.00 0.00 H new ATOM 0 HA ARG A 5 58.513 6.178 2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.663 9.218 2.699 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.770 8.180 4.106 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.816 8.357 1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.031 8.959 3.468 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.877 6.067 2.535 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.141 6.838 3.473 1.00 0.00 H new ATOM 0 HE ARG A 5 59.638 5.693 4.549 1.00 0.00 H new ATOM 0 HH11 ARG A 5 58.926 7.783 6.031 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.143 8.061 7.281 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.606 6.192 5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.208 7.168 7.067 1.00 0.00 H new ATOM 104 N LYS A 6 56.182 7.411 3.295 1.00 0.00 N ATOM 105 CA LYS A 6 54.743 7.655 3.307 1.00 0.00 C ATOM 106 C LYS A 6 54.423 9.005 2.670 1.00 0.00 C ATOM 107 O LYS A 6 54.405 10.033 3.346 1.00 0.00 O ATOM 108 CB LYS A 6 54.211 7.625 4.746 1.00 0.00 C ATOM 109 CG LYS A 6 54.799 6.426 5.505 1.00 0.00 C ATOM 110 CD LYS A 6 54.553 5.128 4.722 1.00 0.00 C ATOM 111 CE LYS A 6 54.779 3.920 5.636 1.00 0.00 C ATOM 112 NZ LYS A 6 54.494 2.667 4.882 1.00 0.00 N ATOM 0 H LYS A 6 56.598 7.269 4.215 1.00 0.00 H new ATOM 0 HA LYS A 6 54.258 6.868 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.472 8.552 5.257 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.123 7.561 4.738 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.869 6.571 5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.345 6.354 6.493 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.535 5.115 4.332 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.224 5.077 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.807 3.913 6.000 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.132 3.986 6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 54.133 1.943 5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.781 2.857 4.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.368 2.325 4.434 1.00 0.00 H new ATOM 126 N TRP A 7 54.170 8.993 1.363 1.00 0.00 N ATOM 127 CA TRP A 7 53.849 10.223 0.647 1.00 0.00 C ATOM 128 C TRP A 7 53.390 9.915 -0.775 1.00 0.00 C ATOM 129 O TRP A 7 53.152 10.825 -1.570 1.00 0.00 O ATOM 130 CB TRP A 7 55.074 11.139 0.600 1.00 0.00 C ATOM 131 CG TRP A 7 54.705 12.425 -0.066 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.016 12.758 -1.342 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.962 13.551 0.483 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.512 14.018 -1.614 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.853 14.552 -0.524 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.373 13.805 1.748 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.184 15.765 -0.286 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.698 15.024 1.993 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.604 16.002 0.977 1.00 0.00 C ATOM 0 H TRP A 7 54.181 8.153 0.784 1.00 0.00 H new ATOM 0 HA TRP A 7 53.040 10.725 1.178 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.438 11.330 1.609 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.884 10.654 0.056 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.568 12.140 -2.035 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.615 14.494 -2.510 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.440 13.063 2.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.115 16.510 -1.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 52.253 15.208 2.960 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.088 16.931 1.168 1.00 0.00 H new ATOM 150 N LEU A 8 53.263 8.630 -1.088 1.00 0.00 N ATOM 151 CA LEU A 8 52.827 8.217 -2.419 1.00 0.00 C ATOM 152 C LEU A 8 51.336 8.514 -2.593 1.00 0.00 C ATOM 153 O LEU A 8 50.955 9.626 -2.963 1.00 0.00 O ATOM 154 CB LEU A 8 53.111 6.705 -2.637 1.00 0.00 C ATOM 155 CG LEU A 8 53.075 5.942 -1.283 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.633 4.488 -1.508 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.474 5.947 -0.630 1.00 0.00 C ATOM 0 H LEU A 8 53.454 7.861 -0.445 1.00 0.00 H new ATOM 0 HA LEU A 8 53.387 8.780 -3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.371 6.285 -3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.086 6.576 -3.108 1.00 0.00 H new ATOM 0 HG LEU A 8 52.365 6.443 -0.625 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.611 3.962 -0.553 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.638 4.475 -1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.336 3.994 -2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.435 5.410 0.317 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.187 5.460 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.788 6.975 -0.451 1.00 0.00 H new ATOM 169 N ARG A 9 50.501 7.517 -2.327 1.00 0.00 N ATOM 170 CA ARG A 9 49.058 7.688 -2.461 1.00 0.00 C ATOM 171 C ARG A 9 48.319 6.505 -1.844 1.00 0.00 C ATOM 172 O ARG A 9 47.188 6.201 -2.227 1.00 0.00 O ATOM 173 CB ARG A 9 48.679 7.846 -3.946 1.00 0.00 C ATOM 174 CG ARG A 9 49.512 6.894 -4.816 1.00 0.00 C ATOM 175 CD ARG A 9 49.288 5.438 -4.386 1.00 0.00 C ATOM 176 NE ARG A 9 49.706 4.528 -5.490 1.00 0.00 N ATOM 177 CZ ARG A 9 49.013 4.479 -6.594 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.765 4.099 -6.565 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.568 4.812 -7.728 1.00 0.00 N ATOM 0 H ARG A 9 50.794 6.589 -2.020 1.00 0.00 H new ATOM 0 HA ARG A 9 48.763 8.591 -1.927 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.618 7.637 -4.081 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.844 8.876 -4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.238 7.016 -5.864 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.569 7.146 -4.731 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.860 5.221 -3.484 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.238 5.276 -4.144 1.00 0.00 H new ATOM 0 HE ARG A 9 50.535 3.943 -5.382 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.331 3.840 -5.679 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.223 4.061 -7.428 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.543 5.110 -7.750 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.026 4.774 -8.591 1.00 0.00 H new ATOM 193 N ARG A 10 48.957 5.842 -0.877 1.00 0.00 N ATOM 194 CA ARG A 10 48.337 4.697 -0.208 1.00 0.00 C ATOM 195 C ARG A 10 46.879 5.023 0.128 1.00 0.00 C ATOM 196 O ARG A 10 45.985 4.809 -0.691 1.00 0.00 O ATOM 197 CB ARG A 10 49.127 4.336 1.073 1.00 0.00 C ATOM 198 CG ARG A 10 49.776 5.598 1.662 1.00 0.00 C ATOM 199 CD ARG A 10 50.234 5.323 3.098 1.00 0.00 C ATOM 200 NE ARG A 10 51.083 4.099 3.122 1.00 0.00 N ATOM 201 CZ ARG A 10 51.346 3.507 4.256 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.337 4.192 5.367 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.618 2.232 4.280 1.00 0.00 N ATOM 0 H ARG A 10 49.892 6.075 -0.543 1.00 0.00 H new ATOM 0 HA ARG A 10 48.358 3.835 -0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.460 3.884 1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.894 3.597 0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.626 5.900 1.051 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.065 6.424 1.649 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.795 6.175 3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.369 5.192 3.748 1.00 0.00 H new ATOM 0 HE ARG A 10 51.459 3.723 2.252 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.125 5.189 5.349 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.542 3.730 6.253 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.626 1.696 3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.823 1.771 5.166 1.00 0.00 H new ATOM 217 N ILE A 11 46.648 5.565 1.320 1.00 0.00 N ATOM 218 CA ILE A 11 45.297 5.939 1.722 1.00 0.00 C ATOM 219 C ILE A 11 44.942 7.293 1.116 1.00 0.00 C ATOM 220 O ILE A 11 43.774 7.677 1.073 1.00 0.00 O ATOM 221 CB ILE A 11 45.173 6.034 3.259 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.324 6.904 3.830 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.234 4.620 3.854 1.00 0.00 C ATOM 224 CD1 ILE A 11 45.924 7.489 5.191 1.00 0.00 C ATOM 0 H ILE A 11 47.369 5.753 2.016 1.00 0.00 H new ATOM 0 HA ILE A 11 44.615 5.168 1.364 1.00 0.00 H new ATOM 0 HB ILE A 11 44.223 6.499 3.523 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.226 6.302 3.936 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.559 7.710 3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.147 4.678 4.939 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.414 4.022 3.456 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.184 4.155 3.590 1.00 0.00 H new ATOM 0 HD11 ILE A 11 46.741 8.097 5.580 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.035 8.108 5.074 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.712 6.678 5.888 1.00 0.00 H new ATOM 236 N GLY A 12 45.960 8.008 0.637 1.00 0.00 N ATOM 237 CA GLY A 12 45.735 9.304 0.029 1.00 0.00 C ATOM 238 C GLY A 12 44.788 9.179 -1.137 1.00 0.00 C ATOM 239 O GLY A 12 43.913 10.017 -1.339 1.00 0.00 O ATOM 0 H GLY A 12 46.935 7.710 0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.324 9.993 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.683 9.725 -0.307 1.00 0.00 H new ATOM 243 N LYS A 13 44.947 8.101 -1.892 1.00 0.00 N ATOM 244 CA LYS A 13 44.079 7.840 -3.032 1.00 0.00 C ATOM 245 C LYS A 13 42.620 8.071 -2.641 1.00 0.00 C ATOM 246 O LYS A 13 41.756 8.275 -3.495 1.00 0.00 O ATOM 247 CB LYS A 13 44.261 6.391 -3.476 1.00 0.00 C ATOM 248 CG LYS A 13 43.342 6.090 -4.661 1.00 0.00 C ATOM 249 CD LYS A 13 43.720 4.736 -5.275 1.00 0.00 C ATOM 250 CE LYS A 13 43.658 3.636 -4.205 1.00 0.00 C ATOM 251 NZ LYS A 13 42.461 3.845 -3.342 1.00 0.00 N ATOM 0 H LYS A 13 45.667 7.395 -1.737 1.00 0.00 H new ATOM 0 HA LYS A 13 44.340 8.515 -3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.300 6.215 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.035 5.717 -2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.303 6.074 -4.333 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.428 6.877 -5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.041 4.497 -6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.723 4.787 -5.698 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.610 2.656 -4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.564 3.653 -3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.142 2.930 -2.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.707 4.479 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.697 4.272 -3.905 1.00 0.00 H new ATOM 265 N GLY A 14 42.361 8.030 -1.331 1.00 0.00 N ATOM 266 CA GLY A 14 41.021 8.228 -0.799 1.00 0.00 C ATOM 267 C GLY A 14 40.777 9.660 -0.359 1.00 0.00 C ATOM 268 O GLY A 14 39.736 10.238 -0.670 1.00 0.00 O ATOM 0 H GLY A 14 43.072 7.860 -0.619 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.288 7.954 -1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.867 7.560 0.048 1.00 0.00 H new ATOM 272 N VAL A 15 41.735 10.241 0.377 1.00 0.00 N ATOM 273 CA VAL A 15 41.592 11.626 0.863 1.00 0.00 C ATOM 274 C VAL A 15 42.404 12.595 0.005 1.00 0.00 C ATOM 275 O VAL A 15 41.927 13.678 -0.339 1.00 0.00 O ATOM 276 CB VAL A 15 42.046 11.753 2.336 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.037 11.042 3.241 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.423 11.115 2.523 1.00 0.00 C ATOM 0 H VAL A 15 42.606 9.784 0.647 1.00 0.00 H new ATOM 0 HA VAL A 15 40.535 11.882 0.793 1.00 0.00 H new ATOM 0 HB VAL A 15 42.103 12.810 2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.355 11.130 4.280 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.055 11.500 3.122 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.981 9.989 2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.730 11.212 3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.374 10.059 2.255 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.147 11.619 1.883 1.00 0.00 H new ATOM 288 N LYS A 16 43.626 12.207 -0.340 1.00 0.00 N ATOM 289 CA LYS A 16 44.483 13.059 -1.159 1.00 0.00 C ATOM 290 C LYS A 16 43.808 13.379 -2.490 1.00 0.00 C ATOM 291 O LYS A 16 43.952 14.481 -3.019 1.00 0.00 O ATOM 292 CB LYS A 16 45.823 12.369 -1.418 1.00 0.00 C ATOM 293 CG LYS A 16 46.770 13.345 -2.118 1.00 0.00 C ATOM 294 CD LYS A 16 48.153 12.705 -2.259 1.00 0.00 C ATOM 295 CE LYS A 16 49.042 13.598 -3.128 1.00 0.00 C ATOM 296 NZ LYS A 16 49.172 14.940 -2.492 1.00 0.00 N ATOM 0 H LYS A 16 44.044 11.317 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 16 44.656 13.989 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.259 12.033 -0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.675 11.483 -2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.377 13.607 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.843 14.270 -1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.605 12.570 -1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.064 11.716 -2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.026 13.144 -3.248 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.613 13.696 -4.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.982 15.444 -2.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.303 15.488 -2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.322 14.826 -1.469 1.00 0.00 H new ATOM 310 N ILE A 17 43.070 12.410 -3.026 1.00 0.00 N ATOM 311 CA ILE A 17 42.378 12.604 -4.297 1.00 0.00 C ATOM 312 C ILE A 17 41.326 13.713 -4.169 1.00 0.00 C ATOM 313 O ILE A 17 40.621 14.031 -5.125 1.00 0.00 O ATOM 314 CB ILE A 17 41.709 11.278 -4.754 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.349 11.351 -6.252 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.444 11.006 -3.926 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.872 9.980 -6.744 1.00 0.00 C ATOM 0 H ILE A 17 42.936 11.491 -2.605 1.00 0.00 H new ATOM 0 HA ILE A 17 43.109 12.904 -5.048 1.00 0.00 H new ATOM 0 HB ILE A 17 42.415 10.462 -4.598 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.569 12.095 -6.411 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.217 11.671 -6.828 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.986 10.074 -4.257 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.709 10.925 -2.872 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.738 11.825 -4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.620 10.041 -7.803 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.665 9.246 -6.601 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.991 9.677 -6.178 1.00 0.00 H new ATOM 329 N ILE A 18 41.233 14.301 -2.977 1.00 0.00 N ATOM 330 CA ILE A 18 40.272 15.373 -2.726 1.00 0.00 C ATOM 331 C ILE A 18 38.844 14.860 -2.894 1.00 0.00 C ATOM 332 O ILE A 18 38.190 15.129 -3.901 1.00 0.00 O ATOM 333 CB ILE A 18 40.491 16.565 -3.687 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.990 16.899 -3.749 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.712 17.789 -3.181 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.218 18.140 -4.621 1.00 0.00 C ATOM 0 H ILE A 18 41.810 14.054 -2.173 1.00 0.00 H new ATOM 0 HA ILE A 18 40.427 15.712 -1.702 1.00 0.00 H new ATOM 0 HB ILE A 18 40.134 16.299 -4.682 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.373 17.076 -2.744 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.543 16.052 -4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.869 18.627 -3.861 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.649 17.551 -3.137 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.065 18.059 -2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.283 18.368 -4.658 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.853 17.948 -5.630 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.680 18.987 -4.196 1.00 0.00 H new ATOM 348 N GLY A 19 38.369 14.117 -1.896 1.00 0.00 N ATOM 349 CA GLY A 19 37.022 13.566 -1.928 1.00 0.00 C ATOM 350 C GLY A 19 35.994 14.552 -1.408 1.00 0.00 C ATOM 351 O GLY A 19 35.016 14.164 -0.770 1.00 0.00 O ATOM 0 H GLY A 19 38.900 13.885 -1.056 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.770 13.284 -2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.988 12.656 -1.329 1.00 0.00 H new ATOM 355 N GLY A 20 36.218 15.833 -1.680 1.00 0.00 N ATOM 356 CA GLY A 20 35.304 16.869 -1.233 1.00 0.00 C ATOM 357 C GLY A 20 35.445 17.145 0.252 1.00 0.00 C ATOM 358 O GLY A 20 35.304 18.285 0.696 1.00 0.00 O ATOM 0 H GLY A 20 37.022 16.175 -2.206 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.492 17.785 -1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.279 16.568 -1.451 1.00 0.00 H new ATOM 362 N ALA A 21 35.723 16.098 1.022 1.00 0.00 N ATOM 363 CA ALA A 21 35.881 16.245 2.464 1.00 0.00 C ATOM 364 C ALA A 21 36.993 17.239 2.779 1.00 0.00 C ATOM 365 O ALA A 21 36.791 18.193 3.531 1.00 0.00 O ATOM 366 CB ALA A 21 36.199 14.896 3.090 1.00 0.00 C ATOM 0 H ALA A 21 35.843 15.146 0.675 1.00 0.00 H new ATOM 0 HA ALA A 21 34.947 16.623 2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 21 36.316 15.013 4.167 1.00 0.00 H new ATOM 0 HB2 ALA A 21 35.385 14.200 2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.124 14.507 2.665 1.00 0.00 H new ATOM 372 N ALA A 22 38.165 17.013 2.196 1.00 0.00 N ATOM 373 CA ALA A 22 39.300 17.900 2.420 1.00 0.00 C ATOM 374 C ALA A 22 38.979 19.306 1.927 1.00 0.00 C ATOM 375 O ALA A 22 39.465 20.295 2.477 1.00 0.00 O ATOM 376 CB ALA A 22 40.524 17.363 1.695 1.00 0.00 C ATOM 0 H ALA A 22 38.353 16.230 1.570 1.00 0.00 H new ATOM 0 HA ALA A 22 39.507 17.944 3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 22 41.369 18.030 1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 22 40.764 16.369 2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 22 40.318 17.305 0.626 1.00 0.00 H new ATOM 382 N LEU A 23 38.154 19.388 0.886 1.00 0.00 N ATOM 383 CA LEU A 23 37.767 20.677 0.324 1.00 0.00 C ATOM 384 C LEU A 23 36.797 21.383 1.276 1.00 0.00 C ATOM 385 O LEU A 23 35.599 21.482 1.009 1.00 0.00 O ATOM 386 CB LEU A 23 37.127 20.459 -1.067 1.00 0.00 C ATOM 387 CG LEU A 23 37.324 21.684 -1.993 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.836 22.965 -1.301 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.811 21.838 -2.408 1.00 0.00 C ATOM 0 H LEU A 23 37.743 18.581 0.417 1.00 0.00 H new ATOM 0 HA LEU A 23 38.646 21.311 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.566 19.577 -1.534 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.062 20.261 -0.949 1.00 0.00 H new ATOM 0 HG LEU A 23 36.732 21.520 -2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 23 36.982 23.816 -1.966 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.777 22.869 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.402 23.121 -0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 23 38.919 22.706 -3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 23 39.425 21.972 -1.518 1.00 0.00 H new ATOM 0 HD23 LEU A 23 39.135 20.944 -2.940 1.00 0.00 H new ATOM 401 N ASP A 24 37.330 21.864 2.392 1.00 0.00 N ATOM 402 CA ASP A 24 36.519 22.553 3.387 1.00 0.00 C ATOM 403 C ASP A 24 37.414 23.161 4.461 1.00 0.00 C ATOM 404 O ASP A 24 36.956 23.933 5.304 1.00 0.00 O ATOM 405 CB ASP A 24 35.535 21.576 4.033 1.00 0.00 C ATOM 406 CG ASP A 24 34.644 22.328 5.023 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.526 21.870 6.148 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.094 23.347 4.640 1.00 0.00 O ATOM 0 H ASP A 24 38.319 21.790 2.630 1.00 0.00 H new ATOM 0 HA ASP A 24 35.961 23.348 2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.924 21.099 3.267 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.078 20.783 4.546 1.00 0.00 H new ATOM 413 N HIS A 25 38.693 22.802 4.422 1.00 0.00 N ATOM 414 CA HIS A 25 39.654 23.312 5.396 1.00 0.00 C ATOM 415 C HIS A 25 39.546 24.829 5.518 1.00 0.00 C ATOM 416 O HIS A 25 39.474 25.540 4.515 1.00 0.00 O ATOM 417 CB HIS A 25 41.074 22.934 4.974 1.00 0.00 C ATOM 418 CG HIS A 25 41.379 23.545 3.635 1.00 0.00 C ATOM 419 ND1 HIS A 25 41.134 22.877 2.445 1.00 0.00 N ATOM 420 CD2 HIS A 25 41.910 24.760 3.281 1.00 0.00 C ATOM 421 CE1 HIS A 25 41.512 23.688 1.440 1.00 0.00 C ATOM 422 NE2 HIS A 25 41.993 24.849 1.894 1.00 0.00 N ATOM 0 H HIS A 25 39.087 22.164 3.731 1.00 0.00 H new ATOM 0 HA HIS A 25 39.430 22.866 6.365 1.00 0.00 H new ATOM 0 HB2 HIS A 25 41.791 23.284 5.717 1.00 0.00 H new ATOM 0 HB3 HIS A 25 41.173 21.850 4.922 1.00 0.00 H new ATOM 0 HD1 HIS A 25 40.739 21.941 2.349 1.00 0.00 H new ATOM 0 HD2 HIS A 25 42.217 25.530 3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 25 41.436 23.432 0.394 1.00 0.00 H new ATOM 430 N LEU A 26 39.535 25.318 6.754 1.00 0.00 N ATOM 431 CA LEU A 26 39.437 26.754 6.998 1.00 0.00 C ATOM 432 C LEU A 26 40.753 27.446 6.650 1.00 0.00 C ATOM 433 O LEU A 26 41.262 28.257 7.424 1.00 0.00 O ATOM 434 CB LEU A 26 39.085 27.011 8.469 1.00 0.00 C ATOM 435 CG LEU A 26 38.003 26.028 8.928 1.00 0.00 C ATOM 436 CD1 LEU A 26 37.595 26.362 10.365 1.00 0.00 C ATOM 437 CD2 LEU A 26 36.777 26.132 8.008 1.00 0.00 C ATOM 0 H LEU A 26 39.592 24.747 7.597 1.00 0.00 H new ATOM 0 HA LEU A 26 38.650 27.162 6.364 1.00 0.00 H new ATOM 0 HB2 LEU A 26 39.975 26.901 9.089 1.00 0.00 H new ATOM 0 HB3 LEU A 26 38.734 28.035 8.594 1.00 0.00 H new ATOM 0 HG LEU A 26 38.396 25.012 8.884 1.00 0.00 H new ATOM 0 HD11 LEU A 26 36.825 25.665 10.696 1.00 0.00 H new ATOM 0 HD12 LEU A 26 38.464 26.280 11.018 1.00 0.00 H new ATOM 0 HD13 LEU A 26 37.205 27.379 10.405 1.00 0.00 H new ATOM 0 HD21 LEU A 26 36.012 25.430 8.340 1.00 0.00 H new ATOM 0 HD22 LEU A 26 36.380 27.146 8.045 1.00 0.00 H new ATOM 0 HD23 LEU A 26 37.068 25.893 6.985 1.00 0.00 H new TER 449 LEU A 26