USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 251 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 3 LYS NZ :NH3+ 154:sc= -1.46 (180deg=-2.82!) USER MOD Single : A 4 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0114) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00614) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00879 USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0296) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -171:sc= -0.0099 (180deg=-0.123) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= -0.0149 (180deg=-0.206) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.150 -3.457 2.658 1.00 0.00 N ATOM 22 CA PRO A 2 9.878 -2.752 2.781 1.00 0.00 C ATOM 23 C PRO A 2 8.690 -3.672 2.523 1.00 0.00 C ATOM 24 O PRO A 2 8.687 -4.453 1.570 1.00 0.00 O ATOM 25 CB PRO A 2 9.970 -1.661 1.715 1.00 0.00 C ATOM 26 CG PRO A 2 10.918 -2.181 0.689 1.00 0.00 C ATOM 27 CD PRO A 2 11.832 -3.163 1.384 1.00 0.00 C ATOM 0 HA PRO A 2 9.717 -2.359 3.785 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.993 -1.457 1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.330 -0.725 2.142 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.378 -2.667 -0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.492 -1.367 0.248 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.971 -4.066 0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.821 -2.736 1.551 1.00 0.00 H new ATOM 35 N LYS A 3 7.685 -3.576 3.379 1.00 0.00 N ATOM 36 CA LYS A 3 6.506 -4.426 3.279 1.00 0.00 C ATOM 37 C LYS A 3 5.555 -3.907 2.211 1.00 0.00 C ATOM 38 O LYS A 3 5.166 -2.740 2.230 1.00 0.00 O ATOM 39 CB LYS A 3 5.787 -4.494 4.629 1.00 0.00 C ATOM 40 CG LYS A 3 4.509 -5.321 4.604 1.00 0.00 C ATOM 41 CD LYS A 3 3.855 -5.412 5.978 1.00 0.00 C ATOM 42 CE LYS A 3 4.480 -6.495 6.854 1.00 0.00 C ATOM 43 NZ LYS A 3 5.895 -6.208 7.219 1.00 0.00 N ATOM 0 H LYS A 3 7.661 -2.915 4.155 1.00 0.00 H new ATOM 0 HA LYS A 3 6.831 -5.427 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.466 -4.914 5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.547 -3.482 4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.806 -4.879 3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.735 -6.325 4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.940 -4.449 6.481 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.791 -5.616 5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.891 -6.602 7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.433 -7.450 6.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.126 -6.685 8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.525 -6.556 6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.023 -5.182 7.331 1.00 0.00 H new ATOM 57 N LYS A 4 5.188 -4.777 1.282 1.00 0.00 N ATOM 58 CA LYS A 4 4.241 -4.423 0.236 1.00 0.00 C ATOM 59 C LYS A 4 2.816 -4.659 0.729 1.00 0.00 C ATOM 60 O LYS A 4 2.457 -5.784 1.080 1.00 0.00 O ATOM 61 CB LYS A 4 4.514 -5.255 -1.027 1.00 0.00 C ATOM 62 CG LYS A 4 3.578 -4.952 -2.191 1.00 0.00 C ATOM 63 CD LYS A 4 3.928 -5.788 -3.414 1.00 0.00 C ATOM 64 CE LYS A 4 2.912 -5.605 -4.538 1.00 0.00 C ATOM 65 NZ LYS A 4 2.906 -4.218 -5.075 1.00 0.00 N ATOM 0 H LYS A 4 5.533 -5.736 1.231 1.00 0.00 H new ATOM 0 HA LYS A 4 4.359 -3.368 -0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.541 -5.082 -1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.433 -6.313 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.548 -5.151 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.638 -3.893 -2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.919 -5.510 -3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.974 -6.840 -3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.136 -6.303 -5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.917 -5.853 -4.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.225 -4.152 -5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.633 -3.555 -4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.856 -3.976 -5.421 1.00 0.00 H new ATOM 79 N PRO A 5 1.994 -3.600 0.783 1.00 0.00 N ATOM 80 CA PRO A 5 0.609 -3.710 1.234 1.00 0.00 C ATOM 81 C PRO A 5 -0.282 -4.360 0.185 1.00 0.00 C ATOM 82 O PRO A 5 -0.023 -4.261 -1.017 1.00 0.00 O ATOM 83 CB PRO A 5 0.198 -2.260 1.475 1.00 0.00 C ATOM 84 CG PRO A 5 1.056 -1.458 0.562 1.00 0.00 C ATOM 85 CD PRO A 5 2.352 -2.213 0.421 1.00 0.00 C ATOM 0 HA PRO A 5 0.511 -4.340 2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.859 -2.108 1.257 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.353 -1.974 2.515 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.575 -1.328 -0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.230 -0.462 0.968 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.741 -2.153 -0.595 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.122 -1.813 1.081 1.00 0.00 H new ATOM 93 N LYS A 6 -1.322 -5.028 0.645 1.00 0.00 N ATOM 94 CA LYS A 6 -2.232 -5.731 -0.242 1.00 0.00 C ATOM 95 C LYS A 6 -3.289 -4.781 -0.792 1.00 0.00 C ATOM 96 O LYS A 6 -3.935 -4.053 -0.033 1.00 0.00 O ATOM 97 CB LYS A 6 -2.894 -6.884 0.510 1.00 0.00 C ATOM 98 CG LYS A 6 -1.899 -7.895 1.055 1.00 0.00 C ATOM 99 CD LYS A 6 -2.585 -8.964 1.886 1.00 0.00 C ATOM 100 CE LYS A 6 -1.583 -9.960 2.444 1.00 0.00 C ATOM 101 NZ LYS A 6 -2.237 -11.017 3.261 1.00 0.00 N ATOM 0 H LYS A 6 -1.560 -5.099 1.634 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.665 -6.131 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.481 -6.481 1.335 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.590 -7.392 -0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.366 -8.363 0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.155 -7.382 1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.130 -8.496 2.706 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.319 -9.488 1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.038 -10.424 1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.850 -9.432 3.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.515 -11.674 3.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.736 -10.578 4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.918 -11.539 2.673 1.00 0.00 H new ATOM 115 N LYS A 7 -3.443 -4.784 -2.111 1.00 0.00 N ATOM 116 CA LYS A 7 -4.442 -3.957 -2.778 1.00 0.00 C ATOM 117 C LYS A 7 -5.839 -4.484 -2.457 1.00 0.00 C ATOM 118 O LYS A 7 -6.175 -5.613 -2.821 1.00 0.00 O ATOM 119 CB LYS A 7 -4.200 -3.957 -4.300 1.00 0.00 C ATOM 120 CG LYS A 7 -5.109 -3.016 -5.085 1.00 0.00 C ATOM 121 CD LYS A 7 -4.806 -3.085 -6.576 1.00 0.00 C ATOM 122 CE LYS A 7 -5.755 -2.216 -7.397 1.00 0.00 C ATOM 123 NZ LYS A 7 -5.568 -0.763 -7.141 1.00 0.00 N ATOM 0 H LYS A 7 -2.884 -5.355 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.360 -2.931 -2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.163 -3.682 -4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.335 -4.971 -4.677 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.152 -3.281 -4.909 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.975 -1.994 -4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.779 -2.765 -6.752 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.880 -4.119 -6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.600 -2.417 -8.457 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.784 -2.492 -7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.213 -0.218 -7.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.775 -0.557 -6.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.585 -0.497 -7.353 1.00 0.00 H new ATOM 137 N PRO A 8 -6.657 -3.680 -1.754 1.00 0.00 N ATOM 138 CA PRO A 8 -7.997 -4.084 -1.315 1.00 0.00 C ATOM 139 C PRO A 8 -8.835 -4.697 -2.432 1.00 0.00 C ATOM 140 O PRO A 8 -9.068 -4.073 -3.472 1.00 0.00 O ATOM 141 CB PRO A 8 -8.622 -2.773 -0.840 1.00 0.00 C ATOM 142 CG PRO A 8 -7.475 -1.935 -0.415 1.00 0.00 C ATOM 143 CD PRO A 8 -6.333 -2.306 -1.319 1.00 0.00 C ATOM 0 HA PRO A 8 -7.949 -4.860 -0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.187 -2.293 -1.639 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.315 -2.942 -0.016 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.713 -0.875 -0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.222 -2.120 0.629 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.257 -1.626 -2.167 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.379 -2.268 -0.794 1.00 0.00 H new ATOM 184 N ALA A 12 -13.668 -3.465 -0.411 1.00 0.00 N ATOM 185 CA ALA A 12 -12.783 -2.411 -0.870 1.00 0.00 C ATOM 186 C ALA A 12 -13.527 -1.098 -1.065 1.00 0.00 C ATOM 187 O ALA A 12 -13.992 -0.786 -2.162 1.00 0.00 O ATOM 188 CB ALA A 12 -12.083 -2.830 -2.152 1.00 0.00 C ATOM 0 HA ALA A 12 -12.031 -2.247 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.422 -2.029 -2.484 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.497 -3.731 -1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.826 -3.031 -2.924 1.00 0.00 H new ATOM 194 N THR A 13 -13.657 -0.348 0.016 1.00 0.00 N ATOM 195 CA THR A 13 -14.255 0.971 -0.034 1.00 0.00 C ATOM 196 C THR A 13 -13.211 2.009 -0.431 1.00 0.00 C ATOM 197 O THR A 13 -12.017 1.797 -0.215 1.00 0.00 O ATOM 198 CB THR A 13 -14.864 1.342 1.328 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.921 1.075 2.375 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.142 0.560 1.575 1.00 0.00 C ATOM 0 H THR A 13 -13.353 -0.635 0.946 1.00 0.00 H new ATOM 0 HA THR A 13 -15.049 0.958 -0.781 1.00 0.00 H new ATOM 0 HB THR A 13 -15.103 2.405 1.320 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.315 1.315 3.239 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.557 0.837 2.544 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.865 0.788 0.792 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.923 -0.508 1.566 1.00 0.00 H new ATOM 208 N PRO A 14 -13.632 3.137 -1.028 1.00 0.00 N ATOM 209 CA PRO A 14 -12.713 4.211 -1.430 1.00 0.00 C ATOM 210 C PRO A 14 -11.824 4.683 -0.277 1.00 0.00 C ATOM 211 O PRO A 14 -10.674 5.074 -0.488 1.00 0.00 O ATOM 212 CB PRO A 14 -13.652 5.328 -1.884 1.00 0.00 C ATOM 213 CG PRO A 14 -14.882 4.624 -2.325 1.00 0.00 C ATOM 214 CD PRO A 14 -15.030 3.451 -1.391 1.00 0.00 C ATOM 0 HA PRO A 14 -12.016 3.885 -2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.863 6.024 -1.072 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.214 5.909 -2.696 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.751 5.280 -2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.795 4.293 -3.360 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.627 3.705 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.520 2.607 -1.877 1.00 0.00 H new ATOM 222 N GLU A 15 -12.358 4.634 0.941 1.00 0.00 N ATOM 223 CA GLU A 15 -11.583 4.966 2.132 1.00 0.00 C ATOM 224 C GLU A 15 -10.439 3.973 2.321 1.00 0.00 C ATOM 225 O GLU A 15 -9.317 4.352 2.665 1.00 0.00 O ATOM 226 CB GLU A 15 -12.473 4.966 3.379 1.00 0.00 C ATOM 227 CG GLU A 15 -11.702 5.213 4.665 1.00 0.00 C ATOM 228 CD GLU A 15 -12.549 5.038 5.904 1.00 0.00 C ATOM 229 OE1 GLU A 15 -12.928 6.056 6.518 1.00 0.00 O ATOM 230 OE2 GLU A 15 -12.836 3.881 6.277 1.00 0.00 O ATOM 0 H GLU A 15 -13.325 4.367 1.128 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.170 5.965 1.994 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.240 5.733 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.988 4.008 3.450 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.855 4.529 4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.295 6.224 4.650 1.00 0.00 H new ATOM 237 N LYS A 16 -10.724 2.701 2.072 1.00 0.00 N ATOM 238 CA LYS A 16 -9.745 1.649 2.260 1.00 0.00 C ATOM 239 C LYS A 16 -8.700 1.720 1.154 1.00 0.00 C ATOM 240 O LYS A 16 -7.519 1.461 1.379 1.00 0.00 O ATOM 241 CB LYS A 16 -10.434 0.282 2.268 1.00 0.00 C ATOM 242 CG LYS A 16 -9.572 -0.844 2.820 1.00 0.00 C ATOM 243 CD LYS A 16 -9.284 -0.642 4.302 1.00 0.00 C ATOM 244 CE LYS A 16 -8.603 -1.853 4.924 1.00 0.00 C ATOM 245 NZ LYS A 16 -7.296 -2.154 4.288 1.00 0.00 N ATOM 0 H LYS A 16 -11.631 2.376 1.738 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.249 1.785 3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.347 0.350 2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.732 0.031 1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.077 -1.798 2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.633 -0.891 2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.651 0.236 4.431 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.217 -0.442 4.828 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.454 -1.676 5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.257 -2.721 4.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.832 -2.932 4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.448 -2.432 3.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.691 -1.309 4.321 1.00 0.00 H new ATOM 259 N LEU A 17 -9.145 2.086 -0.041 1.00 0.00 N ATOM 260 CA LEU A 17 -8.235 2.302 -1.155 1.00 0.00 C ATOM 261 C LEU A 17 -7.335 3.497 -0.885 1.00 0.00 C ATOM 262 O LEU A 17 -6.156 3.474 -1.217 1.00 0.00 O ATOM 263 CB LEU A 17 -8.989 2.511 -2.472 1.00 0.00 C ATOM 264 CG LEU A 17 -9.339 1.242 -3.257 1.00 0.00 C ATOM 265 CD1 LEU A 17 -8.099 0.396 -3.501 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.407 0.432 -2.545 1.00 0.00 C ATOM 0 H LEU A 17 -10.129 2.239 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.625 1.404 -1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.913 3.047 -2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.388 3.156 -3.113 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.739 1.550 -4.223 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.373 -0.499 -4.060 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.372 0.972 -4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.662 0.107 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.634 -0.462 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.046 0.141 -1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.309 1.034 -2.438 1.00 0.00 H new ATOM 278 N ALA A 18 -7.897 4.537 -0.277 1.00 0.00 N ATOM 279 CA ALA A 18 -7.128 5.717 0.077 1.00 0.00 C ATOM 280 C ALA A 18 -6.020 5.348 1.049 1.00 0.00 C ATOM 281 O ALA A 18 -4.890 5.830 0.937 1.00 0.00 O ATOM 282 CB ALA A 18 -8.031 6.772 0.681 1.00 0.00 C ATOM 0 H ALA A 18 -8.883 4.583 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.677 6.125 -0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.441 7.651 0.941 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.798 7.051 -0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.505 6.375 1.578 1.00 0.00 H new ATOM 288 N ALA A 19 -6.359 4.484 1.997 1.00 0.00 N ATOM 289 CA ALA A 19 -5.390 3.955 2.940 1.00 0.00 C ATOM 290 C ALA A 19 -4.294 3.200 2.207 1.00 0.00 C ATOM 291 O ALA A 19 -3.106 3.428 2.436 1.00 0.00 O ATOM 292 CB ALA A 19 -6.076 3.042 3.938 1.00 0.00 C ATOM 0 H ALA A 19 -7.308 4.134 2.131 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.938 4.788 3.478 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.339 2.651 4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.835 3.604 4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.548 2.214 3.409 1.00 0.00 H new ATOM 298 N TYR A 20 -4.705 2.319 1.302 1.00 0.00 N ATOM 299 CA TYR A 20 -3.765 1.536 0.523 1.00 0.00 C ATOM 300 C TYR A 20 -2.884 2.430 -0.329 1.00 0.00 C ATOM 301 O TYR A 20 -1.675 2.259 -0.350 1.00 0.00 O ATOM 302 CB TYR A 20 -4.492 0.541 -0.376 1.00 0.00 C ATOM 303 CG TYR A 20 -3.584 -0.126 -1.384 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.669 0.191 -2.731 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.640 -1.062 -0.989 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.842 -0.408 -3.658 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.807 -1.666 -1.911 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.914 -1.336 -3.244 1.00 0.00 C ATOM 309 OH TYR A 20 -1.089 -1.937 -4.165 1.00 0.00 O ATOM 0 H TYR A 20 -5.686 2.132 1.093 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.140 0.988 1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.960 -0.224 0.244 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.293 1.057 -0.904 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.395 0.919 -3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.555 -1.323 0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.922 -0.150 -4.704 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.076 -2.393 -1.588 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.492 -2.566 -3.708 1.00 0.00 H new ATOM 319 N GLU A 21 -3.491 3.381 -1.026 1.00 0.00 N ATOM 320 CA GLU A 21 -2.742 4.286 -1.887 1.00 0.00 C ATOM 321 C GLU A 21 -1.740 5.100 -1.078 1.00 0.00 C ATOM 322 O GLU A 21 -0.657 5.424 -1.561 1.00 0.00 O ATOM 323 CB GLU A 21 -3.680 5.223 -2.652 1.00 0.00 C ATOM 324 CG GLU A 21 -4.515 4.535 -3.724 1.00 0.00 C ATOM 325 CD GLU A 21 -5.215 5.520 -4.634 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.546 6.093 -5.517 1.00 0.00 O ATOM 327 OE2 GLU A 21 -6.442 5.718 -4.485 1.00 0.00 O ATOM 0 H GLU A 21 -4.498 3.546 -1.012 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.198 3.677 -2.609 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.350 5.707 -1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.087 6.010 -3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.872 3.887 -4.321 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.257 3.895 -3.247 1.00 0.00 H new ATOM 334 N LYS A 22 -2.097 5.416 0.159 1.00 0.00 N ATOM 335 CA LYS A 22 -1.203 6.152 1.034 1.00 0.00 C ATOM 336 C LYS A 22 -0.030 5.269 1.451 1.00 0.00 C ATOM 337 O LYS A 22 1.122 5.707 1.462 1.00 0.00 O ATOM 338 CB LYS A 22 -1.957 6.665 2.264 1.00 0.00 C ATOM 339 CG LYS A 22 -1.090 7.460 3.227 1.00 0.00 C ATOM 340 CD LYS A 22 -0.468 8.674 2.551 1.00 0.00 C ATOM 341 CE LYS A 22 0.462 9.429 3.486 1.00 0.00 C ATOM 342 NZ LYS A 22 -0.241 9.926 4.697 1.00 0.00 N ATOM 0 H LYS A 22 -2.996 5.174 0.576 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.813 7.013 0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.787 7.291 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.389 5.816 2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.692 7.784 4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.302 6.819 3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.086 8.354 1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.258 9.342 2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.281 8.776 3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.904 10.271 2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.389 10.560 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.096 10.445 4.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.508 9.121 5.298 1.00 0.00 H new ATOM 356 N GLU A 23 -0.328 4.021 1.781 1.00 0.00 N ATOM 357 CA GLU A 23 0.701 3.059 2.145 1.00 0.00 C ATOM 358 C GLU A 23 1.523 2.679 0.918 1.00 0.00 C ATOM 359 O GLU A 23 2.722 2.421 1.012 1.00 0.00 O ATOM 360 CB GLU A 23 0.069 1.812 2.771 1.00 0.00 C ATOM 361 CG GLU A 23 -0.662 2.084 4.079 1.00 0.00 C ATOM 362 CD GLU A 23 0.263 2.545 5.189 1.00 0.00 C ATOM 363 OE1 GLU A 23 0.642 1.708 6.037 1.00 0.00 O ATOM 364 OE2 GLU A 23 0.611 3.743 5.229 1.00 0.00 O ATOM 0 H GLU A 23 -1.278 3.650 1.804 1.00 0.00 H new ATOM 0 HA GLU A 23 1.362 3.517 2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.631 1.374 2.059 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.849 1.071 2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.426 2.843 3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.178 1.178 4.396 1.00 0.00 H new ATOM 371 N LEU A 24 0.860 2.662 -0.229 1.00 0.00 N ATOM 372 CA LEU A 24 1.498 2.370 -1.506 1.00 0.00 C ATOM 373 C LEU A 24 2.504 3.452 -1.851 1.00 0.00 C ATOM 374 O LEU A 24 3.629 3.161 -2.245 1.00 0.00 O ATOM 375 CB LEU A 24 0.448 2.270 -2.619 1.00 0.00 C ATOM 376 CG LEU A 24 0.990 1.854 -3.988 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.585 0.457 -3.926 1.00 0.00 C ATOM 378 CD2 LEU A 24 -0.108 1.926 -5.036 1.00 0.00 C ATOM 0 H LEU A 24 -0.140 2.851 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 24 2.016 1.415 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.314 1.553 -2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.045 3.237 -2.719 1.00 0.00 H new ATOM 0 HG LEU A 24 1.782 2.547 -4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.965 0.179 -4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.401 0.441 -3.204 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.816 -0.253 -3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.293 1.627 -6.004 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.921 1.256 -4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.485 2.947 -5.099 1.00 0.00 H new ATOM 390 N ALA A 25 2.094 4.703 -1.685 1.00 0.00 N ATOM 391 CA ALA A 25 2.962 5.833 -1.960 1.00 0.00 C ATOM 392 C ALA A 25 4.205 5.773 -1.088 1.00 0.00 C ATOM 393 O ALA A 25 5.312 6.068 -1.543 1.00 0.00 O ATOM 394 CB ALA A 25 2.214 7.131 -1.726 1.00 0.00 C ATOM 0 H ALA A 25 1.161 4.958 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 25 3.273 5.790 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.873 7.974 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.348 7.176 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.883 7.178 -0.689 1.00 0.00 H new ATOM 400 N ALA A 26 4.015 5.368 0.160 1.00 0.00 N ATOM 401 CA ALA A 26 5.120 5.214 1.089 1.00 0.00 C ATOM 402 C ALA A 26 5.986 4.027 0.697 1.00 0.00 C ATOM 403 O ALA A 26 7.212 4.103 0.716 1.00 0.00 O ATOM 404 CB ALA A 26 4.598 5.044 2.503 1.00 0.00 C ATOM 0 H ALA A 26 3.101 5.140 0.551 1.00 0.00 H new ATOM 0 HA ALA A 26 5.733 6.114 1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.437 4.930 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.016 5.922 2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.965 4.158 2.553 1.00 0.00 H new ATOM 410 N TYR A 27 5.335 2.934 0.320 1.00 0.00 N ATOM 411 CA TYR A 27 6.033 1.724 -0.076 1.00 0.00 C ATOM 412 C TYR A 27 6.883 1.966 -1.311 1.00 0.00 C ATOM 413 O TYR A 27 8.059 1.622 -1.335 1.00 0.00 O ATOM 414 CB TYR A 27 5.040 0.589 -0.339 1.00 0.00 C ATOM 415 CG TYR A 27 5.676 -0.616 -0.985 1.00 0.00 C ATOM 416 CD1 TYR A 27 5.509 -0.864 -2.338 1.00 0.00 C ATOM 417 CD2 TYR A 27 6.456 -1.489 -0.247 1.00 0.00 C ATOM 418 CE1 TYR A 27 6.101 -1.955 -2.938 1.00 0.00 C ATOM 419 CE2 TYR A 27 7.052 -2.585 -0.838 1.00 0.00 C ATOM 420 CZ TYR A 27 6.873 -2.813 -2.184 1.00 0.00 C ATOM 421 OH TYR A 27 7.467 -3.903 -2.778 1.00 0.00 O ATOM 0 H TYR A 27 4.318 2.864 0.281 1.00 0.00 H new ATOM 0 HA TYR A 27 6.689 1.434 0.745 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.582 0.289 0.604 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.239 0.957 -0.980 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.906 -0.193 -2.931 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.601 -1.310 0.808 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.961 -2.137 -3.993 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.655 -3.259 -0.248 1.00 0.00 H new ATOM 0 HH TYR A 27 7.976 -4.404 -2.107 1.00 0.00 H new ATOM 431 N GLU A 28 6.286 2.572 -2.326 1.00 0.00 N ATOM 432 CA GLU A 28 6.988 2.850 -3.570 1.00 0.00 C ATOM 433 C GLU A 28 8.166 3.784 -3.319 1.00 0.00 C ATOM 434 O GLU A 28 9.214 3.674 -3.961 1.00 0.00 O ATOM 435 CB GLU A 28 6.029 3.469 -4.592 1.00 0.00 C ATOM 436 CG GLU A 28 4.936 2.519 -5.065 1.00 0.00 C ATOM 437 CD GLU A 28 5.469 1.416 -5.954 1.00 0.00 C ATOM 438 OE1 GLU A 28 5.726 0.305 -5.453 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.627 1.663 -7.169 1.00 0.00 O ATOM 0 H GLU A 28 5.314 2.882 -2.312 1.00 0.00 H new ATOM 0 HA GLU A 28 7.369 1.911 -3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.565 4.352 -4.152 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.602 3.807 -5.455 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.444 2.077 -4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.178 3.084 -5.608 1.00 0.00 H new ATOM 446 N LYS A 29 7.989 4.692 -2.366 1.00 0.00 N ATOM 447 CA LYS A 29 9.039 5.620 -1.979 1.00 0.00 C ATOM 448 C LYS A 29 10.206 4.859 -1.359 1.00 0.00 C ATOM 449 O LYS A 29 11.351 4.991 -1.792 1.00 0.00 O ATOM 450 CB LYS A 29 8.492 6.645 -0.978 1.00 0.00 C ATOM 451 CG LYS A 29 9.480 7.747 -0.616 1.00 0.00 C ATOM 452 CD LYS A 29 9.833 8.616 -1.817 1.00 0.00 C ATOM 453 CE LYS A 29 10.801 9.724 -1.435 1.00 0.00 C ATOM 454 NZ LYS A 29 12.088 9.187 -0.919 1.00 0.00 N ATOM 0 H LYS A 29 7.119 4.804 -1.845 1.00 0.00 H new ATOM 0 HA LYS A 29 9.390 6.145 -2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.593 7.100 -1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.194 6.125 -0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.055 8.371 0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.389 7.301 -0.212 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.275 7.998 -2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.924 9.052 -2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.993 10.353 -2.304 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.343 10.359 -0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.787 9.955 -0.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.941 8.783 0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.438 8.447 -1.561 1.00 0.00 H new ATOM 468 N GLU A 30 9.901 4.053 -0.350 1.00 0.00 N ATOM 469 CA GLU A 30 10.915 3.278 0.353 1.00 0.00 C ATOM 470 C GLU A 30 11.536 2.227 -0.563 1.00 0.00 C ATOM 471 O GLU A 30 12.713 1.891 -0.433 1.00 0.00 O ATOM 472 CB GLU A 30 10.313 2.607 1.589 1.00 0.00 C ATOM 473 CG GLU A 30 9.739 3.587 2.600 1.00 0.00 C ATOM 474 CD GLU A 30 9.179 2.896 3.822 1.00 0.00 C ATOM 475 OE1 GLU A 30 9.975 2.523 4.709 1.00 0.00 O ATOM 476 OE2 GLU A 30 7.946 2.726 3.911 1.00 0.00 O ATOM 0 H GLU A 30 8.953 3.919 0.002 1.00 0.00 H new ATOM 0 HA GLU A 30 11.701 3.964 0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.526 1.923 1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.081 2.006 2.075 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.518 4.286 2.906 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.952 4.174 2.126 1.00 0.00 H new ATOM 483 N LEU A 31 10.737 1.717 -1.488 1.00 0.00 N ATOM 484 CA LEU A 31 11.197 0.715 -2.440 1.00 0.00 C ATOM 485 C LEU A 31 12.296 1.283 -3.327 1.00 0.00 C ATOM 486 O LEU A 31 13.268 0.600 -3.639 1.00 0.00 O ATOM 487 CB LEU A 31 10.035 0.225 -3.311 1.00 0.00 C ATOM 488 CG LEU A 31 10.339 -1.000 -4.165 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.594 -2.208 -3.282 1.00 0.00 C ATOM 490 CD2 LEU A 31 9.196 -1.265 -5.125 1.00 0.00 C ATOM 0 H LEU A 31 9.759 1.983 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 31 11.597 -0.127 -1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.188 -0.003 -2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.725 1.038 -3.967 1.00 0.00 H new ATOM 0 HG LEU A 31 11.240 -0.809 -4.748 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.810 -3.076 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.445 -2.009 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.711 -2.408 -2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.425 -2.143 -5.730 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.280 -1.442 -4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.060 -0.401 -5.776 1.00 0.00 H new ATOM 502 N ALA A 32 12.137 2.543 -3.715 1.00 0.00 N ATOM 503 CA ALA A 32 13.105 3.217 -4.569 1.00 0.00 C ATOM 504 C ALA A 32 14.462 3.346 -3.882 1.00 0.00 C ATOM 505 O ALA A 32 15.503 3.393 -4.542 1.00 0.00 O ATOM 506 CB ALA A 32 12.576 4.584 -4.966 1.00 0.00 C ATOM 0 H ALA A 32 11.340 3.121 -3.449 1.00 0.00 H new ATOM 0 HA ALA A 32 13.248 2.614 -5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.304 5.084 -5.605 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.637 4.468 -5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.407 5.183 -4.071 1.00 0.00 H new ATOM 512 N ALA A 33 14.444 3.404 -2.557 1.00 0.00 N ATOM 513 CA ALA A 33 15.667 3.497 -1.775 1.00 0.00 C ATOM 514 C ALA A 33 16.258 2.113 -1.515 1.00 0.00 C ATOM 515 O ALA A 33 17.446 1.975 -1.217 1.00 0.00 O ATOM 516 CB ALA A 33 15.388 4.211 -0.465 1.00 0.00 C ATOM 0 H ALA A 33 13.590 3.388 -2.000 1.00 0.00 H new ATOM 0 HA ALA A 33 16.399 4.071 -2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.308 4.278 0.116 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.015 5.214 -0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.641 3.654 0.101 1.00 0.00 H new ATOM 522 N TYR A 34 15.420 1.094 -1.641 1.00 0.00 N ATOM 523 CA TYR A 34 15.827 -0.282 -1.396 1.00 0.00 C ATOM 524 C TYR A 34 16.675 -0.804 -2.553 1.00 0.00 C ATOM 525 O TYR A 34 16.213 -0.877 -3.692 1.00 0.00 O ATOM 526 CB TYR A 34 14.585 -1.158 -1.207 1.00 0.00 C ATOM 527 CG TYR A 34 14.882 -2.605 -0.890 1.00 0.00 C ATOM 528 CD1 TYR A 34 15.313 -2.980 0.374 1.00 0.00 C ATOM 529 CD2 TYR A 34 14.716 -3.595 -1.850 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.572 -4.305 0.674 1.00 0.00 C ATOM 531 CE2 TYR A 34 14.976 -4.919 -1.558 1.00 0.00 C ATOM 532 CZ TYR A 34 15.401 -5.269 -0.297 1.00 0.00 C ATOM 533 OH TYR A 34 15.655 -6.587 -0.005 1.00 0.00 O ATOM 0 H TYR A 34 14.443 1.197 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 34 16.431 -0.317 -0.489 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.980 -0.740 -0.403 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.983 -1.114 -2.115 1.00 0.00 H new ATOM 0 HD1 TYR A 34 15.448 -2.226 1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 34 14.378 -3.325 -2.840 1.00 0.00 H new ATOM 0 HE1 TYR A 34 15.906 -4.583 1.663 1.00 0.00 H new ATOM 0 HE2 TYR A 34 14.846 -5.677 -2.316 1.00 0.00 H new ATOM 0 HH TYR A 34 15.484 -7.137 -0.798 1.00 0.00 H new