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+ -161:sc= -4.63! (180deg=-5.58!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0.00608 (180deg=0.00468) USER MOD Single : A 25 HIS : no HD1:sc= -0.0645 X(o=-0.065,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.663 -1.495 0.581 1.00 0.00 N ATOM 2 CA GLY A 1 55.255 -0.302 -0.137 1.00 0.00 C ATOM 3 C GLY A 1 55.851 0.954 0.468 1.00 0.00 C ATOM 4 O GLY A 1 55.305 1.517 1.417 1.00 0.00 O ATOM 0 H1 GLY A 1 55.234 -2.332 0.136 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.699 -1.580 0.552 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.348 -1.430 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.562 -0.383 -1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.168 -0.228 -0.129 1.00 0.00 H new ATOM 10 N ARG A 2 56.979 1.393 -0.084 1.00 0.00 N ATOM 11 CA ARG A 2 57.646 2.594 0.413 1.00 0.00 C ATOM 12 C ARG A 2 58.624 3.134 -0.626 1.00 0.00 C ATOM 13 O ARG A 2 59.803 3.338 -0.336 1.00 0.00 O ATOM 14 CB ARG A 2 58.395 2.277 1.710 1.00 0.00 C ATOM 15 CG ARG A 2 59.259 1.029 1.514 1.00 0.00 C ATOM 16 CD ARG A 2 60.105 0.794 2.768 1.00 0.00 C ATOM 17 NE ARG A 2 61.072 -0.312 2.515 1.00 0.00 N ATOM 18 CZ ARG A 2 61.783 -0.792 3.498 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.989 -2.078 3.588 1.00 0.00 N ATOM 20 NH2 ARG A 2 62.288 0.013 4.393 1.00 0.00 N ATOM 0 H ARG A 2 57.447 0.940 -0.869 1.00 0.00 H new ATOM 0 HA ARG A 2 56.889 3.353 0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.020 3.123 1.996 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.685 2.116 2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.627 0.162 1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.904 1.153 0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.640 1.705 3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.462 0.543 3.612 1.00 0.00 H new ATOM 0 HE ARG A 2 61.178 -0.693 1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.594 -2.708 2.890 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.545 -2.453 4.357 1.00 0.00 H new ATOM 0 HH21 ARG A 2 62.127 1.018 4.324 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.844 -0.363 5.161 1.00 0.00 H new ATOM 34 N ARG A 3 58.126 3.365 -1.837 1.00 0.00 N ATOM 35 CA ARG A 3 58.968 3.887 -2.909 1.00 0.00 C ATOM 36 C ARG A 3 59.520 5.258 -2.531 1.00 0.00 C ATOM 37 O ARG A 3 60.584 5.660 -3.002 1.00 0.00 O ATOM 38 CB ARG A 3 58.160 4.001 -4.205 1.00 0.00 C ATOM 39 CG ARG A 3 57.517 2.648 -4.544 1.00 0.00 C ATOM 40 CD ARG A 3 58.600 1.589 -4.812 1.00 0.00 C ATOM 41 NE ARG A 3 58.026 0.505 -5.665 1.00 0.00 N ATOM 42 CZ ARG A 3 57.917 0.672 -6.956 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.451 -0.292 -7.702 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.276 1.803 -7.501 1.00 0.00 N ATOM 0 H ARG A 3 57.154 3.201 -2.099 1.00 0.00 H new ATOM 0 HA ARG A 3 59.799 3.198 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.388 4.763 -4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.809 4.319 -5.021 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.880 2.325 -3.721 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.877 2.752 -5.420 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.456 2.045 -5.309 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.961 1.175 -3.871 1.00 0.00 H new ATOM 0 HE ARG A 3 57.718 -0.369 -5.238 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.172 -1.176 -7.277 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.366 -0.161 -8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.642 2.556 -6.919 1.00 0.00 H new ATOM 0 HH22 ARG A 3 58.191 1.933 -8.509 1.00 0.00 H new ATOM 58 N LYS A 4 58.789 5.972 -1.679 1.00 0.00 N ATOM 59 CA LYS A 4 59.217 7.298 -1.245 1.00 0.00 C ATOM 60 C LYS A 4 58.439 7.736 -0.005 1.00 0.00 C ATOM 61 O LYS A 4 57.694 8.716 -0.038 1.00 0.00 O ATOM 62 CB LYS A 4 59.024 8.322 -2.376 1.00 0.00 C ATOM 63 CG LYS A 4 57.610 8.213 -2.968 1.00 0.00 C ATOM 64 CD LYS A 4 57.533 9.011 -4.277 1.00 0.00 C ATOM 65 CE LYS A 4 57.947 10.469 -4.035 1.00 0.00 C ATOM 66 NZ LYS A 4 57.439 11.316 -5.150 1.00 0.00 N ATOM 0 H LYS A 4 57.905 5.658 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 4 60.276 7.248 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.187 9.330 -1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.765 8.153 -3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.363 7.168 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.877 8.593 -2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.185 8.560 -5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.519 8.975 -4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.546 10.820 -3.084 1.00 0.00 H new ATOM 0 HE3 LYS A 4 59.032 10.545 -3.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.718 12.305 -4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.842 10.984 -6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.402 11.251 -5.191 1.00 0.00 H new ATOM 80 N ARG A 5 58.622 7.004 1.090 1.00 0.00 N ATOM 81 CA ARG A 5 57.935 7.326 2.336 1.00 0.00 C ATOM 82 C ARG A 5 56.418 7.268 2.131 1.00 0.00 C ATOM 83 O ARG A 5 55.894 6.255 1.668 1.00 0.00 O ATOM 84 CB ARG A 5 58.371 8.721 2.816 1.00 0.00 C ATOM 85 CG ARG A 5 58.049 8.895 4.306 1.00 0.00 C ATOM 86 CD ARG A 5 58.280 10.354 4.710 1.00 0.00 C ATOM 87 NE ARG A 5 57.982 10.521 6.160 1.00 0.00 N ATOM 88 CZ ARG A 5 58.673 9.859 7.049 1.00 0.00 C ATOM 89 NH1 ARG A 5 58.145 9.578 8.208 1.00 0.00 N ATOM 90 NH2 ARG A 5 59.892 9.480 6.777 1.00 0.00 N ATOM 0 H ARG A 5 59.235 6.190 1.140 1.00 0.00 H new ATOM 0 HA ARG A 5 58.201 6.594 3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.440 8.853 2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.861 9.489 2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 5 57.015 8.612 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.678 8.236 4.905 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.311 10.640 4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 5 57.643 11.012 4.119 1.00 0.00 H new ATOM 0 HE ARG A 5 57.238 11.152 6.459 1.00 0.00 H new ATOM 0 HH11 ARG A 5 57.193 9.875 8.420 1.00 0.00 H new ATOM 0 HH12 ARG A 5 58.684 9.061 8.902 1.00 0.00 H new ATOM 0 HH21 ARG A 5 60.304 9.701 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.432 8.963 7.471 1.00 0.00 H new ATOM 104 N LYS A 6 55.717 8.353 2.472 1.00 0.00 N ATOM 105 CA LYS A 6 54.257 8.421 2.319 1.00 0.00 C ATOM 106 C LYS A 6 53.880 9.597 1.427 1.00 0.00 C ATOM 107 O LYS A 6 53.599 10.691 1.915 1.00 0.00 O ATOM 108 CB LYS A 6 53.598 8.591 3.689 1.00 0.00 C ATOM 109 CG LYS A 6 53.970 7.410 4.587 1.00 0.00 C ATOM 110 CD LYS A 6 53.495 7.685 6.014 1.00 0.00 C ATOM 111 CE LYS A 6 53.883 6.513 6.917 1.00 0.00 C ATOM 112 NZ LYS A 6 53.086 5.312 6.539 1.00 0.00 N ATOM 0 H LYS A 6 56.136 9.199 2.857 1.00 0.00 H new ATOM 0 HA LYS A 6 53.908 7.495 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.923 9.525 4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.515 8.650 3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.513 6.495 4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.049 7.256 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.942 8.607 6.386 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.414 7.826 6.028 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.948 6.302 6.820 1.00 0.00 H new ATOM 0 HE3 LYS A 6 53.703 6.769 7.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 53.097 4.627 7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 52.105 5.595 6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.499 4.874 5.691 1.00 0.00 H new ATOM 126 N TRP A 7 53.876 9.366 0.115 1.00 0.00 N ATOM 127 CA TRP A 7 53.536 10.417 -0.842 1.00 0.00 C ATOM 128 C TRP A 7 53.097 9.810 -2.171 1.00 0.00 C ATOM 129 O TRP A 7 52.695 10.527 -3.087 1.00 0.00 O ATOM 130 CB TRP A 7 54.744 11.327 -1.073 1.00 0.00 C ATOM 131 CG TRP A 7 55.062 12.067 0.187 1.00 0.00 C ATOM 132 CD1 TRP A 7 56.166 11.868 0.948 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.293 13.113 0.846 1.00 0.00 C ATOM 134 NE1 TRP A 7 56.125 12.727 2.034 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.992 13.516 2.019 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.062 13.752 0.545 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.489 14.519 2.868 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.552 14.762 1.396 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.265 15.144 2.555 1.00 0.00 C ATOM 0 H TRP A 7 54.103 8.466 -0.308 1.00 0.00 H new ATOM 0 HA TRP A 7 52.713 11.002 -0.431 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.604 10.735 -1.386 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.533 12.032 -1.877 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.951 11.155 0.741 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.844 12.771 2.756 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.511 13.466 -0.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 55.037 14.808 3.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.614 15.242 1.159 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.872 15.915 3.201 1.00 0.00 H new ATOM 150 N LEU A 8 53.170 8.486 -2.270 1.00 0.00 N ATOM 151 CA LEU A 8 52.770 7.805 -3.497 1.00 0.00 C ATOM 152 C LEU A 8 51.258 7.946 -3.692 1.00 0.00 C ATOM 153 O LEU A 8 50.796 8.891 -4.332 1.00 0.00 O ATOM 154 CB LEU A 8 53.182 6.307 -3.454 1.00 0.00 C ATOM 155 CG LEU A 8 53.252 5.800 -1.988 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.939 4.297 -1.933 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.660 6.040 -1.406 1.00 0.00 C ATOM 0 H LEU A 8 53.498 7.870 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 8 53.281 8.267 -4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.464 5.711 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.151 6.177 -3.936 1.00 0.00 H new ATOM 0 HG LEU A 8 52.517 6.349 -1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.991 3.952 -0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.938 4.119 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.666 3.752 -2.535 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.695 5.680 -0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.397 5.504 -2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.885 7.106 -1.425 1.00 0.00 H new ATOM 169 N ARG A 9 50.494 7.006 -3.142 1.00 0.00 N ATOM 170 CA ARG A 9 49.042 7.056 -3.275 1.00 0.00 C ATOM 171 C ARG A 9 48.370 5.966 -2.442 1.00 0.00 C ATOM 172 O ARG A 9 47.212 5.626 -2.681 1.00 0.00 O ATOM 173 CB ARG A 9 48.640 6.914 -4.755 1.00 0.00 C ATOM 174 CG ARG A 9 49.466 5.810 -5.439 1.00 0.00 C ATOM 175 CD ARG A 9 49.205 4.447 -4.778 1.00 0.00 C ATOM 176 NE ARG A 9 49.558 3.362 -5.736 1.00 0.00 N ATOM 177 CZ ARG A 9 49.163 2.139 -5.513 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.889 1.856 -5.506 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.041 1.199 -5.294 1.00 0.00 N ATOM 0 H ARG A 9 50.849 6.213 -2.608 1.00 0.00 H new ATOM 0 HA ARG A 9 48.703 8.022 -2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.578 6.679 -4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.792 7.862 -5.271 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.211 5.761 -6.498 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.527 6.052 -5.378 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.797 4.352 -3.868 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.158 4.365 -4.487 1.00 0.00 H new ATOM 0 HE ARG A 9 50.109 3.576 -6.567 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.202 2.591 -5.675 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.580 0.900 -5.332 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.037 1.420 -5.297 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.732 0.243 -5.120 1.00 0.00 H new ATOM 193 N ARG A 10 49.090 5.420 -1.462 1.00 0.00 N ATOM 194 CA ARG A 10 48.519 4.373 -0.613 1.00 0.00 C ATOM 195 C ARG A 10 47.120 4.792 -0.150 1.00 0.00 C ATOM 196 O ARG A 10 46.124 4.492 -0.808 1.00 0.00 O ATOM 197 CB ARG A 10 49.440 4.098 0.601 1.00 0.00 C ATOM 198 CG ARG A 10 50.215 5.371 0.974 1.00 0.00 C ATOM 199 CD ARG A 10 50.818 5.217 2.374 1.00 0.00 C ATOM 200 NE ARG A 10 51.526 3.909 2.467 1.00 0.00 N ATOM 201 CZ ARG A 10 51.845 3.418 3.634 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.229 2.175 3.737 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.781 4.171 4.699 1.00 0.00 N ATOM 0 H ARG A 10 50.051 5.678 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 10 48.438 3.451 -1.189 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.845 3.763 1.451 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.137 3.295 0.364 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.005 5.554 0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.550 6.234 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.512 6.033 2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.033 5.273 3.128 1.00 0.00 H new ATOM 0 HE ARG A 10 51.762 3.396 1.617 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.280 1.586 2.906 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.478 1.792 4.649 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.482 5.143 4.619 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.030 3.787 5.611 1.00 0.00 H new ATOM 217 N ILE A 11 47.055 5.504 0.971 1.00 0.00 N ATOM 218 CA ILE A 11 45.779 5.982 1.496 1.00 0.00 C ATOM 219 C ILE A 11 45.423 7.310 0.833 1.00 0.00 C ATOM 220 O ILE A 11 44.294 7.787 0.930 1.00 0.00 O ATOM 221 CB ILE A 11 45.857 6.182 3.026 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.467 6.553 3.573 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.864 7.293 3.350 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.467 6.498 5.105 1.00 0.00 C ATOM 0 H ILE A 11 47.867 5.762 1.532 1.00 0.00 H new ATOM 0 HA ILE A 11 45.013 5.237 1.278 1.00 0.00 H new ATOM 0 HB ILE A 11 46.186 5.255 3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.192 7.553 3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.718 5.867 3.178 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.917 7.432 4.430 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.847 7.015 2.971 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.544 8.223 2.880 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.478 6.763 5.479 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.721 5.490 5.433 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.202 7.202 5.494 1.00 0.00 H new ATOM 236 N GLY A 12 46.401 7.897 0.146 1.00 0.00 N ATOM 237 CA GLY A 12 46.185 9.160 -0.533 1.00 0.00 C ATOM 238 C GLY A 12 45.008 9.091 -1.477 1.00 0.00 C ATOM 239 O GLY A 12 44.200 10.014 -1.547 1.00 0.00 O ATOM 0 H GLY A 12 47.342 7.517 0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.015 9.945 0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.082 9.433 -1.089 1.00 0.00 H new ATOM 243 N LYS A 13 44.897 7.983 -2.198 1.00 0.00 N ATOM 244 CA LYS A 13 43.788 7.801 -3.128 1.00 0.00 C ATOM 245 C LYS A 13 42.466 8.157 -2.447 1.00 0.00 C ATOM 246 O LYS A 13 41.450 8.374 -3.108 1.00 0.00 O ATOM 247 CB LYS A 13 43.744 6.347 -3.600 1.00 0.00 C ATOM 248 CG LYS A 13 42.618 6.172 -4.620 1.00 0.00 C ATOM 249 CD LYS A 13 42.750 4.806 -5.306 1.00 0.00 C ATOM 250 CE LYS A 13 42.759 3.685 -4.256 1.00 0.00 C ATOM 251 NZ LYS A 13 42.408 2.394 -4.912 1.00 0.00 N ATOM 0 H LYS A 13 45.554 7.203 -2.159 1.00 0.00 H new ATOM 0 HA LYS A 13 43.935 8.458 -3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.699 6.070 -4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.585 5.683 -2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.650 6.249 -4.125 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.660 6.969 -5.363 1.00 0.00 H new ATOM 0 HD2 LYS A 13 41.923 4.658 -6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.668 4.772 -5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.742 3.614 -3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.046 3.909 -3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.413 1.632 -4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.461 2.466 -5.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.105 2.181 -5.654 1.00 0.00 H new ATOM 265 N GLY A 14 42.498 8.216 -1.114 1.00 0.00 N ATOM 266 CA GLY A 14 41.319 8.544 -0.322 1.00 0.00 C ATOM 267 C GLY A 14 41.311 9.994 0.131 1.00 0.00 C ATOM 268 O GLY A 14 40.279 10.661 0.059 1.00 0.00 O ATOM 0 H GLY A 14 43.336 8.039 -0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.423 8.345 -0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.279 7.893 0.551 1.00 0.00 H new ATOM 272 N VAL A 15 42.462 10.488 0.610 1.00 0.00 N ATOM 273 CA VAL A 15 42.561 11.879 1.083 1.00 0.00 C ATOM 274 C VAL A 15 43.276 12.754 0.056 1.00 0.00 C ATOM 275 O VAL A 15 42.868 13.889 -0.194 1.00 0.00 O ATOM 276 CB VAL A 15 43.319 11.961 2.426 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.463 11.341 3.532 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.644 11.200 2.331 1.00 0.00 C ATOM 0 H VAL A 15 43.328 9.954 0.680 1.00 0.00 H new ATOM 0 HA VAL A 15 41.543 12.242 1.225 1.00 0.00 H new ATOM 0 HB VAL A 15 43.521 13.007 2.655 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.997 11.398 4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.522 11.885 3.612 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.259 10.297 3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.170 11.265 3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.447 10.154 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.260 11.639 1.546 1.00 0.00 H new ATOM 288 N LYS A 16 44.340 12.226 -0.538 1.00 0.00 N ATOM 289 CA LYS A 16 45.094 12.977 -1.536 1.00 0.00 C ATOM 290 C LYS A 16 44.195 13.362 -2.708 1.00 0.00 C ATOM 291 O LYS A 16 44.342 14.439 -3.285 1.00 0.00 O ATOM 292 CB LYS A 16 46.273 12.144 -2.041 1.00 0.00 C ATOM 293 CG LYS A 16 47.173 13.010 -2.926 1.00 0.00 C ATOM 294 CD LYS A 16 48.429 12.222 -3.303 1.00 0.00 C ATOM 295 CE LYS A 16 49.284 13.051 -4.262 1.00 0.00 C ATOM 296 NZ LYS A 16 50.399 12.210 -4.786 1.00 0.00 N ATOM 0 H LYS A 16 44.698 11.290 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 16 45.471 13.887 -1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.843 11.753 -1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.909 11.285 -2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.636 13.310 -3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.448 13.924 -2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.001 11.979 -2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.152 11.277 -3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.673 13.419 -5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.684 13.925 -3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.039 12.798 -5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.926 11.797 -3.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.011 11.447 -5.377 1.00 0.00 H new ATOM 310 N ILE A 17 43.261 12.478 -3.052 1.00 0.00 N ATOM 311 CA ILE A 17 42.344 12.745 -4.155 1.00 0.00 C ATOM 312 C ILE A 17 41.388 13.884 -3.779 1.00 0.00 C ATOM 313 O ILE A 17 40.476 14.221 -4.531 1.00 0.00 O ATOM 314 CB ILE A 17 41.539 11.463 -4.519 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.954 11.586 -5.938 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.404 11.239 -3.509 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.282 10.269 -6.346 1.00 0.00 C ATOM 0 H ILE A 17 43.121 11.580 -2.588 1.00 0.00 H new ATOM 0 HA ILE A 17 42.926 13.045 -5.027 1.00 0.00 H new ATOM 0 HB ILE A 17 42.217 10.610 -4.485 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.229 12.399 -5.972 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.745 11.834 -6.646 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.851 10.339 -3.777 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.824 11.123 -2.510 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.731 12.096 -3.522 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.871 10.366 -7.351 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.018 9.465 -6.331 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.478 10.039 -5.646 1.00 0.00 H new ATOM 329 N ILE A 18 41.614 14.470 -2.605 1.00 0.00 N ATOM 330 CA ILE A 18 40.775 15.567 -2.127 1.00 0.00 C ATOM 331 C ILE A 18 39.334 15.097 -1.953 1.00 0.00 C ATOM 332 O ILE A 18 38.422 15.600 -2.609 1.00 0.00 O ATOM 333 CB ILE A 18 40.799 16.760 -3.109 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.251 17.054 -3.518 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.196 17.999 -2.432 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.291 18.225 -4.509 1.00 0.00 C ATOM 0 H ILE A 18 42.367 14.205 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 18 41.177 15.891 -1.167 1.00 0.00 H new ATOM 0 HB ILE A 18 40.213 16.513 -3.994 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.845 17.293 -2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.696 16.168 -3.971 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.214 18.839 -3.127 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.166 17.790 -2.142 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.779 18.249 -1.545 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.324 18.426 -4.793 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.713 17.970 -5.397 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.864 19.112 -4.041 1.00 0.00 H new ATOM 348 N GLY A 19 39.138 14.127 -1.063 1.00 0.00 N ATOM 349 CA GLY A 19 37.810 13.593 -0.805 1.00 0.00 C ATOM 350 C GLY A 19 36.996 14.505 0.093 1.00 0.00 C ATOM 351 O GLY A 19 36.793 14.210 1.271 1.00 0.00 O ATOM 0 H GLY A 19 39.881 13.698 -0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.286 13.453 -1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.898 12.611 -0.340 1.00 0.00 H new ATOM 355 N GLY A 20 36.527 15.614 -0.468 1.00 0.00 N ATOM 356 CA GLY A 20 35.731 16.560 0.294 1.00 0.00 C ATOM 357 C GLY A 20 36.568 17.338 1.289 1.00 0.00 C ATOM 358 O GLY A 20 36.727 16.922 2.436 1.00 0.00 O ATOM 0 H GLY A 20 36.684 15.876 -1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.242 17.255 -0.389 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.942 16.026 0.824 1.00 0.00 H new ATOM 362 N ALA A 21 37.103 18.474 0.852 1.00 0.00 N ATOM 363 CA ALA A 21 37.922 19.301 1.731 1.00 0.00 C ATOM 364 C ALA A 21 39.017 18.466 2.381 1.00 0.00 C ATOM 365 O ALA A 21 39.657 18.909 3.331 1.00 0.00 O ATOM 366 CB ALA A 21 37.045 19.923 2.807 1.00 0.00 C ATOM 0 H ALA A 21 36.986 18.839 -0.093 1.00 0.00 H new ATOM 0 HA ALA A 21 38.389 20.088 1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 21 37.658 20.541 3.464 1.00 0.00 H new ATOM 0 HB2 ALA A 21 36.278 20.540 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 21 36.570 19.134 3.390 1.00 0.00 H new ATOM 372 N ALA A 22 39.220 17.248 1.881 1.00 0.00 N ATOM 373 CA ALA A 22 40.229 16.369 2.460 1.00 0.00 C ATOM 374 C ALA A 22 39.908 16.173 3.931 1.00 0.00 C ATOM 375 O ALA A 22 40.786 16.243 4.791 1.00 0.00 O ATOM 376 CB ALA A 22 41.616 16.977 2.294 1.00 0.00 C ATOM 0 H ALA A 22 38.709 16.855 1.091 1.00 0.00 H new ATOM 0 HA ALA A 22 40.221 15.406 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 22 42.360 16.311 2.731 1.00 0.00 H new ATOM 0 HB2 ALA A 22 41.829 17.114 1.234 1.00 0.00 H new ATOM 0 HB3 ALA A 22 41.653 17.942 2.799 1.00 0.00 H new ATOM 382 N LEU A 23 38.625 15.959 4.210 1.00 0.00 N ATOM 383 CA LEU A 23 38.174 15.791 5.580 1.00 0.00 C ATOM 384 C LEU A 23 38.536 17.059 6.350 1.00 0.00 C ATOM 385 O LEU A 23 38.629 17.061 7.577 1.00 0.00 O ATOM 386 CB LEU A 23 38.844 14.540 6.202 1.00 0.00 C ATOM 387 CG LEU A 23 37.865 13.784 7.118 1.00 0.00 C ATOM 388 CD1 LEU A 23 38.520 12.493 7.608 1.00 0.00 C ATOM 389 CD2 LEU A 23 37.503 14.657 8.322 1.00 0.00 C ATOM 0 H LEU A 23 37.887 15.899 3.508 1.00 0.00 H new ATOM 0 HA LEU A 23 37.096 15.638 5.622 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.190 13.877 5.409 1.00 0.00 H new ATOM 0 HB3 LEU A 23 39.723 14.840 6.773 1.00 0.00 H new ATOM 0 HG LEU A 23 36.960 13.547 6.558 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.827 11.957 8.257 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.775 11.867 6.753 1.00 0.00 H new ATOM 0 HD13 LEU A 23 39.426 12.733 8.164 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.810 14.117 8.967 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.407 14.898 8.882 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.034 15.578 7.976 1.00 0.00 H new ATOM 401 N ASP A 24 38.753 18.138 5.595 1.00 0.00 N ATOM 402 CA ASP A 24 39.124 19.423 6.176 1.00 0.00 C ATOM 403 C ASP A 24 40.220 19.225 7.218 1.00 0.00 C ATOM 404 O ASP A 24 40.213 19.837 8.286 1.00 0.00 O ATOM 405 CB ASP A 24 37.896 20.090 6.790 1.00 0.00 C ATOM 406 CG ASP A 24 38.292 21.429 7.415 1.00 0.00 C ATOM 407 OD1 ASP A 24 37.549 21.914 8.254 1.00 0.00 O ATOM 408 OD2 ASP A 24 39.332 21.949 7.044 1.00 0.00 O ATOM 0 H ASP A 24 38.677 18.144 4.578 1.00 0.00 H new ATOM 0 HA ASP A 24 39.511 20.076 5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 24 37.135 20.246 6.025 1.00 0.00 H new ATOM 0 HB3 ASP A 24 37.458 19.440 7.548 1.00 0.00 H new ATOM 413 N HIS A 25 41.161 18.351 6.879 1.00 0.00 N ATOM 414 CA HIS A 25 42.279 18.043 7.758 1.00 0.00 C ATOM 415 C HIS A 25 43.209 19.245 7.886 1.00 0.00 C ATOM 416 O HIS A 25 43.332 19.836 8.959 1.00 0.00 O ATOM 417 CB HIS A 25 43.052 16.848 7.194 1.00 0.00 C ATOM 418 CG HIS A 25 44.157 16.473 8.142 1.00 0.00 C ATOM 419 ND1 HIS A 25 44.076 16.713 9.505 1.00 0.00 N ATOM 420 CD2 HIS A 25 45.377 15.874 7.937 1.00 0.00 C ATOM 421 CE1 HIS A 25 45.216 16.266 10.062 1.00 0.00 C ATOM 422 NE2 HIS A 25 46.042 15.745 9.152 1.00 0.00 N ATOM 0 H HIS A 25 41.170 17.841 5.996 1.00 0.00 H new ATOM 0 HA HIS A 25 41.893 17.799 8.748 1.00 0.00 H new ATOM 0 HB2 HIS A 25 42.380 16.002 7.049 1.00 0.00 H new ATOM 0 HB3 HIS A 25 43.466 17.097 6.217 1.00 0.00 H new ATOM 0 HD2 HIS A 25 45.760 15.553 6.980 1.00 0.00 H new ATOM 0 HE1 HIS A 25 45.436 16.322 11.118 1.00 0.00 H new ATOM 0 HE2 HIS A 25 46.964 15.339 9.313 1.00 0.00 H new ATOM 430 N LEU A 26 43.866 19.597 6.784 1.00 0.00 N ATOM 431 CA LEU A 26 44.791 20.730 6.778 1.00 0.00 C ATOM 432 C LEU A 26 44.173 21.940 7.484 1.00 0.00 C ATOM 433 O LEU A 26 44.887 22.797 8.006 1.00 0.00 O ATOM 434 CB LEU A 26 45.174 21.092 5.327 1.00 0.00 C ATOM 435 CG LEU A 26 43.966 20.927 4.392 1.00 0.00 C ATOM 436 CD1 LEU A 26 42.775 21.745 4.909 1.00 0.00 C ATOM 437 CD2 LEU A 26 44.350 21.413 2.991 1.00 0.00 C ATOM 0 H LEU A 26 43.777 19.118 5.888 1.00 0.00 H new ATOM 0 HA LEU A 26 45.692 20.444 7.321 1.00 0.00 H new ATOM 0 HB2 LEU A 26 45.535 22.120 5.286 1.00 0.00 H new ATOM 0 HB3 LEU A 26 45.991 20.454 4.991 1.00 0.00 H new ATOM 0 HG LEU A 26 43.680 19.876 4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 26 41.927 21.618 4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 26 42.502 21.400 5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 26 43.049 22.799 4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 26 43.498 21.300 2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 26 44.639 22.463 3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 26 45.187 20.823 2.618 1.00 0.00 H new TER 449 LEU A 26