USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 LYS N :NH3+ 145:sc= 0.0028 (180deg=-0.237) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 41:sc= 0.829 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.012 X(o=-0.012,f=-0.17) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.168) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.581 12.067 9.382 1.00 0.00 N ATOM 2 CA LYS A 1 -9.825 11.449 8.307 1.00 0.00 C ATOM 3 C LYS A 1 -8.650 10.668 8.899 1.00 0.00 C ATOM 4 O LYS A 1 -8.015 11.121 9.850 1.00 0.00 O ATOM 5 CB LYS A 1 -9.407 12.497 7.273 1.00 0.00 C ATOM 6 CG LYS A 1 -8.318 13.415 7.832 1.00 0.00 C ATOM 7 CD LYS A 1 -6.925 12.891 7.479 1.00 0.00 C ATOM 8 CE LYS A 1 -5.923 13.204 8.593 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.574 14.642 8.587 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.946 12.988 9.065 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.377 11.452 9.645 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.963 12.205 10.207 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.446 10.733 7.768 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.043 12.001 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.273 13.091 6.981 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.444 14.421 7.431 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.419 13.488 8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.968 11.814 7.316 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.589 13.342 6.545 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.347 12.931 9.559 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.022 12.605 8.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.893 14.837 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.150 14.892 7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.433 15.208 8.737 1.00 0.00 H new ATOM 19 N SER A 2 -8.395 9.507 8.312 1.00 0.00 N ATOM 20 CA SER A 2 -7.309 8.659 8.770 1.00 0.00 C ATOM 21 C SER A 2 -6.976 7.614 7.704 1.00 0.00 C ATOM 22 O SER A 2 -7.535 6.519 7.708 1.00 0.00 O ATOM 23 CB SER A 2 -7.663 7.975 10.092 1.00 0.00 C ATOM 24 OG SER A 2 -8.810 7.139 9.970 1.00 0.00 O ATOM 0 H SER A 2 -8.923 9.134 7.523 1.00 0.00 H new ATOM 0 HA SER A 2 -6.434 9.286 8.940 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.815 7.380 10.431 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.846 8.732 10.854 1.00 0.00 H new ATOM 0 HG SER A 2 -8.767 6.646 9.124 1.00 0.00 H new ATOM 29 N SER A 3 -6.066 7.989 6.816 1.00 0.00 N ATOM 30 CA SER A 3 -5.652 7.098 5.747 1.00 0.00 C ATOM 31 C SER A 3 -6.803 6.895 4.759 1.00 0.00 C ATOM 32 O SER A 3 -6.736 7.350 3.619 1.00 0.00 O ATOM 33 CB SER A 3 -5.185 5.750 6.302 1.00 0.00 C ATOM 34 OG SER A 3 -4.157 5.902 7.277 1.00 0.00 O ATOM 0 H SER A 3 -5.604 8.898 6.816 1.00 0.00 H new ATOM 0 HA SER A 3 -4.811 7.557 5.227 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.032 5.228 6.747 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.820 5.128 5.485 1.00 0.00 H new ATOM 0 HG SER A 3 -3.887 5.020 7.608 1.00 0.00 H new ATOM 39 N ALA A 4 -7.834 6.210 5.234 1.00 0.00 N ATOM 40 CA ALA A 4 -8.998 5.941 4.408 1.00 0.00 C ATOM 41 C ALA A 4 -8.540 5.532 3.006 1.00 0.00 C ATOM 42 O ALA A 4 -7.517 4.867 2.853 1.00 0.00 O ATOM 43 CB ALA A 4 -9.906 7.173 4.388 1.00 0.00 C ATOM 0 H ALA A 4 -7.887 5.834 6.181 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.578 5.115 4.820 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.780 6.971 3.768 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.227 7.405 5.403 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.359 8.022 3.978 1.00 0.00 H new ATOM 49 N TYR A 5 -9.320 5.948 2.019 1.00 0.00 N ATOM 50 CA TYR A 5 -9.006 5.634 0.635 1.00 0.00 C ATOM 51 C TYR A 5 -8.861 4.124 0.436 1.00 0.00 C ATOM 52 O TYR A 5 -8.043 3.676 -0.366 1.00 0.00 O ATOM 53 CB TYR A 5 -7.664 6.307 0.343 1.00 0.00 C ATOM 54 CG TYR A 5 -7.787 7.675 -0.331 1.00 0.00 C ATOM 55 CD1 TYR A 5 -8.505 7.804 -1.504 1.00 0.00 C ATOM 56 CD2 TYR A 5 -7.181 8.779 0.231 1.00 0.00 C ATOM 57 CE1 TYR A 5 -8.621 9.091 -2.139 1.00 0.00 C ATOM 58 CE2 TYR A 5 -7.298 10.067 -0.403 1.00 0.00 C ATOM 59 CZ TYR A 5 -8.012 10.159 -1.557 1.00 0.00 C ATOM 60 OH TYR A 5 -8.121 11.374 -2.157 1.00 0.00 O ATOM 0 H TYR A 5 -10.168 6.499 2.150 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.799 5.981 -0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.116 6.422 1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.072 5.651 -0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.979 6.940 -1.945 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.618 8.678 1.147 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.179 9.206 -3.057 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.830 10.940 0.028 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.637 12.044 -1.630 1.00 0.00 H new ATOM 69 N SER A 6 -9.668 3.381 1.179 1.00 0.00 N ATOM 70 CA SER A 6 -9.638 1.930 1.092 1.00 0.00 C ATOM 71 C SER A 6 -8.285 1.405 1.573 1.00 0.00 C ATOM 72 O SER A 6 -7.277 2.105 1.488 1.00 0.00 O ATOM 73 CB SER A 6 -9.915 1.457 -0.336 1.00 0.00 C ATOM 74 OG SER A 6 -11.064 2.088 -0.894 1.00 0.00 O ATOM 0 H SER A 6 -10.346 3.755 1.843 1.00 0.00 H new ATOM 0 HA SER A 6 -10.424 1.533 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.047 1.666 -0.962 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.058 0.376 -0.339 1.00 0.00 H new ATOM 0 HG SER A 6 -11.206 1.761 -1.807 1.00 0.00 H new ATOM 79 N LEU A 7 -8.304 0.175 2.067 1.00 0.00 N ATOM 80 CA LEU A 7 -7.090 -0.452 2.562 1.00 0.00 C ATOM 81 C LEU A 7 -6.904 -1.804 1.872 1.00 0.00 C ATOM 82 O LEU A 7 -5.867 -2.057 1.261 1.00 0.00 O ATOM 83 CB LEU A 7 -7.115 -0.538 4.089 1.00 0.00 C ATOM 84 CG LEU A 7 -8.386 -1.124 4.707 1.00 0.00 C ATOM 85 CD1 LEU A 7 -8.157 -2.566 5.166 1.00 0.00 C ATOM 86 CD2 LEU A 7 -8.904 -0.237 5.841 1.00 0.00 C ATOM 0 H LEU A 7 -9.141 -0.404 2.135 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.219 0.155 2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.266 -1.140 4.413 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.967 0.464 4.492 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.159 -1.149 3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.075 -2.959 5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.869 -3.178 4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.363 -2.589 5.912 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.808 -0.676 6.263 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.143 -0.157 6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.131 0.756 5.452 1.00 0.00 H new ATOM 97 N GLN A 8 -7.924 -2.641 1.994 1.00 0.00 N ATOM 98 CA GLN A 8 -7.887 -3.962 1.390 1.00 0.00 C ATOM 99 C GLN A 8 -9.145 -4.200 0.555 1.00 0.00 C ATOM 100 O GLN A 8 -10.225 -3.726 0.903 1.00 0.00 O ATOM 101 CB GLN A 8 -7.721 -5.047 2.456 1.00 0.00 C ATOM 102 CG GLN A 8 -7.630 -6.434 1.817 1.00 0.00 C ATOM 103 CD GLN A 8 -6.972 -7.435 2.769 1.00 0.00 C ATOM 104 OE1 GLN A 8 -5.894 -7.212 3.297 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.679 -8.545 2.959 1.00 0.00 N ATOM 0 H GLN A 8 -8.782 -2.429 2.503 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.022 -4.014 0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.822 -4.853 3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.564 -5.015 3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.628 -6.782 1.551 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.056 -6.375 0.892 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.574 -8.667 2.485 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.326 -9.275 3.578 1.00 0.00 H new ATOM 112 N MET A 9 -8.966 -4.936 -0.532 1.00 0.00 N ATOM 113 CA MET A 9 -10.074 -5.243 -1.421 1.00 0.00 C ATOM 114 C MET A 9 -9.611 -6.102 -2.598 1.00 0.00 C ATOM 115 O MET A 9 -10.334 -6.991 -3.046 1.00 0.00 O ATOM 116 CB MET A 9 -10.683 -3.941 -1.946 1.00 0.00 C ATOM 117 CG MET A 9 -9.651 -3.132 -2.735 1.00 0.00 C ATOM 118 SD MET A 9 -10.283 -1.498 -3.071 1.00 0.00 S ATOM 119 CE MET A 9 -10.550 -1.623 -4.831 1.00 0.00 C ATOM 0 H MET A 9 -8.069 -5.329 -0.818 1.00 0.00 H new ATOM 0 HA MET A 9 -10.821 -5.803 -0.859 1.00 0.00 H new ATOM 0 HB2 MET A 9 -11.538 -4.166 -2.583 1.00 0.00 H new ATOM 0 HB3 MET A 9 -11.055 -3.347 -1.111 1.00 0.00 H new ATOM 0 HG2 MET A 9 -8.722 -3.062 -2.169 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.417 -3.640 -3.671 1.00 0.00 H new ATOM 0 HE1 MET A 9 -10.947 -0.680 -5.207 1.00 0.00 H new ATOM 0 HE2 MET A 9 -9.605 -1.843 -5.328 1.00 0.00 H new ATOM 0 HE3 MET A 9 -11.262 -2.423 -5.035 1.00 0.00 H new ATOM 127 N GLY A 10 -8.407 -5.808 -3.067 1.00 0.00 N ATOM 128 CA GLY A 10 -7.838 -6.543 -4.185 1.00 0.00 C ATOM 129 C GLY A 10 -6.645 -7.387 -3.735 1.00 0.00 C ATOM 130 O GLY A 10 -6.812 -8.370 -3.014 1.00 0.00 O ATOM 0 H GLY A 10 -7.809 -5.071 -2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.598 -7.188 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.523 -5.845 -4.961 1.00 0.00 H new ATOM 134 N ALA A 11 -5.467 -6.974 -4.180 1.00 0.00 N ATOM 135 CA ALA A 11 -4.246 -7.679 -3.832 1.00 0.00 C ATOM 136 C ALA A 11 -3.040 -6.882 -4.333 1.00 0.00 C ATOM 137 O ALA A 11 -2.249 -6.379 -3.537 1.00 0.00 O ATOM 138 CB ALA A 11 -4.291 -9.095 -4.413 1.00 0.00 C ATOM 0 H ALA A 11 -5.333 -6.159 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.152 -7.772 -2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.375 -9.625 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.148 -9.629 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.382 -9.040 -5.498 1.00 0.00 H new ATOM 144 N THR A 12 -2.937 -6.792 -5.652 1.00 0.00 N ATOM 145 CA THR A 12 -1.841 -6.064 -6.268 1.00 0.00 C ATOM 146 C THR A 12 -1.554 -4.776 -5.494 1.00 0.00 C ATOM 147 O THR A 12 -0.403 -4.483 -5.174 1.00 0.00 O ATOM 148 CB THR A 12 -2.199 -5.824 -7.736 1.00 0.00 C ATOM 149 OG1 THR A 12 -1.357 -4.744 -8.127 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.617 -5.274 -7.910 1.00 0.00 C ATOM 0 H THR A 12 -3.594 -7.211 -6.310 1.00 0.00 H new ATOM 0 HA THR A 12 -0.916 -6.639 -6.234 1.00 0.00 H new ATOM 0 HB THR A 12 -2.101 -6.757 -8.291 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.523 -4.524 -9.067 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.821 -5.122 -8.970 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.336 -5.984 -7.501 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.706 -4.324 -7.383 1.00 0.00 H new ATOM 158 N ALA A 13 -2.621 -4.040 -5.216 1.00 0.00 N ATOM 159 CA ALA A 13 -2.497 -2.790 -4.486 1.00 0.00 C ATOM 160 C ALA A 13 -1.465 -2.957 -3.369 1.00 0.00 C ATOM 161 O ALA A 13 -0.597 -2.105 -3.188 1.00 0.00 O ATOM 162 CB ALA A 13 -3.870 -2.372 -3.955 1.00 0.00 C ATOM 0 H ALA A 13 -3.574 -4.286 -5.483 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.145 -1.994 -5.143 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.778 -1.434 -3.407 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.558 -2.239 -4.790 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.253 -3.145 -3.289 1.00 0.00 H new ATOM 168 N ILE A 14 -1.595 -4.060 -2.647 1.00 0.00 N ATOM 169 CA ILE A 14 -0.684 -4.349 -1.552 1.00 0.00 C ATOM 170 C ILE A 14 0.753 -4.098 -2.010 1.00 0.00 C ATOM 171 O ILE A 14 1.493 -3.355 -1.366 1.00 0.00 O ATOM 172 CB ILE A 14 -0.921 -5.763 -1.017 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.333 -5.903 -0.445 1.00 0.00 C ATOM 174 CG2 ILE A 14 0.152 -6.151 0.002 1.00 0.00 C ATOM 175 CD1 ILE A 14 -2.665 -7.369 -0.156 1.00 0.00 C ATOM 0 H ILE A 14 -2.317 -4.764 -2.799 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.873 -3.680 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.841 -6.461 -1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.417 -5.320 0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.057 -5.495 -1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.040 -7.160 0.366 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.133 -6.117 -0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.129 -5.453 0.839 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.674 -7.440 0.250 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.604 -7.945 -1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.954 -7.767 0.568 1.00 0.00 H new ATOM 186 N LYS A 15 1.106 -4.730 -3.120 1.00 0.00 N ATOM 187 CA LYS A 15 2.443 -4.585 -3.671 1.00 0.00 C ATOM 188 C LYS A 15 2.853 -3.112 -3.620 1.00 0.00 C ATOM 189 O LYS A 15 3.981 -2.791 -3.247 1.00 0.00 O ATOM 190 CB LYS A 15 2.513 -5.194 -5.074 1.00 0.00 C ATOM 191 CG LYS A 15 3.860 -4.894 -5.734 1.00 0.00 C ATOM 192 CD LYS A 15 3.939 -3.433 -6.179 1.00 0.00 C ATOM 193 CE LYS A 15 4.708 -3.301 -7.495 1.00 0.00 C ATOM 194 NZ LYS A 15 3.900 -2.571 -8.498 1.00 0.00 N ATOM 0 H LYS A 15 0.489 -5.344 -3.653 1.00 0.00 H new ATOM 0 HA LYS A 15 3.165 -5.139 -3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.365 -6.272 -5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.706 -4.795 -5.688 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.668 -5.109 -5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.001 -5.548 -6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.933 -3.031 -6.300 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.429 -2.840 -5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.647 -2.775 -7.323 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.962 -4.290 -7.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.437 -2.491 -9.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.016 -3.089 -8.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.679 -1.620 -8.140 1.00 0.00 H new ATOM 204 N GLN A 16 1.916 -2.255 -3.998 1.00 0.00 N ATOM 205 CA GLN A 16 2.167 -0.824 -3.999 1.00 0.00 C ATOM 206 C GLN A 16 2.612 -0.363 -2.610 1.00 0.00 C ATOM 207 O GLN A 16 3.535 0.442 -2.487 1.00 0.00 O ATOM 208 CB GLN A 16 0.930 -0.051 -4.463 1.00 0.00 C ATOM 209 CG GLN A 16 0.235 0.631 -3.284 1.00 0.00 C ATOM 210 CD GLN A 16 -1.041 1.343 -3.737 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.530 1.155 -4.839 1.00 0.00 O ATOM 212 NE2 GLN A 16 -1.550 2.170 -2.829 1.00 0.00 N ATOM 0 H GLN A 16 0.982 -2.524 -4.306 1.00 0.00 H new ATOM 0 HA GLN A 16 2.971 -0.616 -4.705 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.220 0.697 -5.201 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.235 -0.731 -4.955 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.009 -0.110 -2.523 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.913 1.350 -2.824 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.090 2.281 -1.925 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.400 2.694 -3.036 1.00 0.00 H new ATOM 219 N VAL A 17 1.936 -0.891 -1.601 1.00 0.00 N ATOM 220 CA VAL A 17 2.250 -0.543 -0.226 1.00 0.00 C ATOM 221 C VAL A 17 3.739 -0.787 0.030 1.00 0.00 C ATOM 222 O VAL A 17 4.369 -0.059 0.794 1.00 0.00 O ATOM 223 CB VAL A 17 1.344 -1.318 0.731 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.886 -2.728 0.978 1.00 0.00 C ATOM 225 CG2 VAL A 17 1.163 -0.563 2.049 1.00 0.00 C ATOM 0 H VAL A 17 1.172 -1.558 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 17 2.058 0.515 -0.047 1.00 0.00 H new ATOM 0 HB VAL A 17 0.365 -1.412 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.223 -3.258 1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.939 -3.268 0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.882 -2.663 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.514 -1.137 2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.134 -0.423 2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.712 0.409 1.852 1.00 0.00 H new ATOM 235 N LYS A 18 4.258 -1.816 -0.624 1.00 0.00 N ATOM 236 CA LYS A 18 5.660 -2.167 -0.477 1.00 0.00 C ATOM 237 C LYS A 18 6.525 -1.032 -1.028 1.00 0.00 C ATOM 238 O LYS A 18 7.581 -0.727 -0.476 1.00 0.00 O ATOM 239 CB LYS A 18 5.944 -3.524 -1.123 1.00 0.00 C ATOM 240 CG LYS A 18 7.243 -3.487 -1.932 1.00 0.00 C ATOM 241 CD LYS A 18 6.991 -2.968 -3.348 1.00 0.00 C ATOM 242 CE LYS A 18 6.782 -4.126 -4.327 1.00 0.00 C ATOM 243 NZ LYS A 18 8.082 -4.624 -4.826 1.00 0.00 N ATOM 0 H LYS A 18 3.732 -2.418 -1.257 1.00 0.00 H new ATOM 0 HA LYS A 18 5.915 -2.282 0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.014 -4.290 -0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.114 -3.802 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.970 -2.848 -1.431 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.675 -4.486 -1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.114 -2.321 -3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.836 -2.361 -3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.242 -4.934 -3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.167 -3.796 -5.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.922 -5.409 -5.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.584 -3.855 -5.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.656 -4.958 -4.026 1.00 0.00 H new ATOM 253 N LYS A 19 6.046 -0.436 -2.110 1.00 0.00 N ATOM 254 CA LYS A 19 6.762 0.659 -2.741 1.00 0.00 C ATOM 255 C LYS A 19 6.757 1.871 -1.808 1.00 0.00 C ATOM 256 O LYS A 19 7.559 2.790 -1.973 1.00 0.00 O ATOM 257 CB LYS A 19 6.184 0.949 -4.128 1.00 0.00 C ATOM 258 CG LYS A 19 6.040 2.455 -4.358 1.00 0.00 C ATOM 259 CD LYS A 19 4.821 3.009 -3.616 1.00 0.00 C ATOM 260 CE LYS A 19 3.652 3.236 -4.577 1.00 0.00 C ATOM 261 NZ LYS A 19 2.440 3.641 -3.830 1.00 0.00 N ATOM 0 H LYS A 19 5.170 -0.691 -2.566 1.00 0.00 H new ATOM 0 HA LYS A 19 7.805 0.387 -2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.832 0.521 -4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.211 0.467 -4.229 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.941 2.966 -4.018 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.943 2.656 -5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.522 2.314 -2.831 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.083 3.948 -3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.914 4.006 -5.303 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.453 2.323 -5.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.613 3.594 -4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.299 3.000 -3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.556 4.614 -3.482 1.00 0.00 H new ATOM 271 N LEU A 20 5.846 1.836 -0.847 1.00 0.00 N ATOM 272 CA LEU A 20 5.726 2.919 0.113 1.00 0.00 C ATOM 273 C LEU A 20 6.632 2.634 1.312 1.00 0.00 C ATOM 274 O LEU A 20 6.935 3.535 2.094 1.00 0.00 O ATOM 275 CB LEU A 20 4.260 3.143 0.489 1.00 0.00 C ATOM 276 CG LEU A 20 3.856 2.709 1.899 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.441 3.651 2.952 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.336 2.587 2.020 1.00 0.00 C ATOM 0 H LEU A 20 5.183 1.073 -0.713 1.00 0.00 H new ATOM 0 HA LEU A 20 6.064 3.857 -0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.035 4.204 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.636 2.608 -0.227 1.00 0.00 H new ATOM 0 HG LEU A 20 4.275 1.720 2.085 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.138 3.319 3.945 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.529 3.643 2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.074 4.663 2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.075 2.277 3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.875 3.551 1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.973 1.845 1.309 1.00 0.00 H new ATOM 289 N PHE A 21 7.040 1.378 1.420 1.00 0.00 N ATOM 290 CA PHE A 21 7.905 0.963 2.511 1.00 0.00 C ATOM 291 C PHE A 21 9.314 1.535 2.342 1.00 0.00 C ATOM 292 O PHE A 21 10.090 1.577 3.296 1.00 0.00 O ATOM 293 CB PHE A 21 7.980 -0.564 2.469 1.00 0.00 C ATOM 294 CG PHE A 21 7.596 -1.243 3.784 1.00 0.00 C ATOM 295 CD1 PHE A 21 6.289 -1.324 4.154 1.00 0.00 C ATOM 296 CD2 PHE A 21 8.563 -1.768 4.585 1.00 0.00 C ATOM 297 CE1 PHE A 21 5.934 -1.954 5.374 1.00 0.00 C ATOM 298 CE2 PHE A 21 8.206 -2.399 5.807 1.00 0.00 C ATOM 299 CZ PHE A 21 6.900 -2.478 6.176 1.00 0.00 C ATOM 0 H PHE A 21 6.787 0.634 0.770 1.00 0.00 H new ATOM 0 HA PHE A 21 7.506 1.324 3.459 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.323 -0.928 1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.994 -0.860 2.202 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.521 -0.908 3.518 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.601 -1.705 4.292 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.896 -2.018 5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.973 -2.816 6.443 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.629 -2.957 7.106 1.00 0.00 H new ATOM 308 N LYS A 22 9.602 1.962 1.122 1.00 0.00 N ATOM 309 CA LYS A 22 10.903 2.531 0.815 1.00 0.00 C ATOM 310 C LYS A 22 11.292 3.525 1.911 1.00 0.00 C ATOM 311 O LYS A 22 12.476 3.762 2.147 1.00 0.00 O ATOM 312 CB LYS A 22 10.907 3.133 -0.592 1.00 0.00 C ATOM 313 CG LYS A 22 10.521 4.613 -0.555 1.00 0.00 C ATOM 314 CD LYS A 22 9.001 4.783 -0.545 1.00 0.00 C ATOM 315 CE LYS A 22 8.607 6.181 -0.063 1.00 0.00 C ATOM 316 NZ LYS A 22 8.824 7.178 -1.135 1.00 0.00 N ATOM 0 H LYS A 22 8.956 1.925 0.333 1.00 0.00 H new ATOM 0 HA LYS A 22 11.666 1.753 0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.896 3.022 -1.036 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.209 2.587 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.949 5.082 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.942 5.124 -1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.607 4.616 -1.547 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.552 4.031 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.560 6.186 0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.195 6.449 0.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.552 8.121 -0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.828 7.184 -1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.245 6.930 -1.962 1.00 0.00 H new ATOM 326 N LYS A 23 10.273 4.080 2.552 1.00 0.00 N ATOM 327 CA LYS A 23 10.493 5.043 3.617 1.00 0.00 C ATOM 328 C LYS A 23 10.383 4.335 4.968 1.00 0.00 C ATOM 329 O LYS A 23 11.117 4.655 5.903 1.00 0.00 O ATOM 330 CB LYS A 23 9.546 6.234 3.467 1.00 0.00 C ATOM 331 CG LYS A 23 8.107 5.764 3.240 1.00 0.00 C ATOM 332 CD LYS A 23 7.120 6.609 4.049 1.00 0.00 C ATOM 333 CE LYS A 23 6.798 7.918 3.327 1.00 0.00 C ATOM 334 NZ LYS A 23 5.428 7.879 2.769 1.00 0.00 N ATOM 0 H LYS A 23 9.293 3.881 2.354 1.00 0.00 H new ATOM 0 HA LYS A 23 11.499 5.457 3.555 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.593 6.856 4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.866 6.855 2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.863 5.828 2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.014 4.716 3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.202 6.045 4.213 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.541 6.825 5.031 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.891 8.755 4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.518 8.085 2.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.226 8.776 2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.351 7.093 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.743 7.741 3.539 1.00 0.00 H new ATOM 344 N TRP A 24 9.462 3.385 5.030 1.00 0.00 N ATOM 345 CA TRP A 24 9.246 2.630 6.253 1.00 0.00 C ATOM 346 C TRP A 24 10.452 1.712 6.460 1.00 0.00 C ATOM 347 O TRP A 24 11.302 1.980 7.308 1.00 0.00 O ATOM 348 CB TRP A 24 7.919 1.870 6.201 1.00 0.00 C ATOM 349 CG TRP A 24 6.691 2.771 6.060 1.00 0.00 C ATOM 350 CD1 TRP A 24 6.656 4.106 5.942 1.00 0.00 C ATOM 351 CD2 TRP A 24 5.311 2.347 6.028 1.00 0.00 C ATOM 352 NE1 TRP A 24 5.361 4.571 5.835 1.00 0.00 N ATOM 353 CE2 TRP A 24 4.517 3.468 5.889 1.00 0.00 C ATOM 354 CE3 TRP A 24 4.753 1.060 6.112 1.00 0.00 C ATOM 355 CZ2 TRP A 24 3.120 3.413 5.824 1.00 0.00 C ATOM 356 CZ3 TRP A 24 3.356 1.023 6.046 1.00 0.00 C ATOM 357 CH2 TRP A 24 2.542 2.141 5.907 1.00 0.00 C ATOM 0 H TRP A 24 8.856 3.120 4.253 1.00 0.00 H new ATOM 0 HA TRP A 24 9.165 3.299 7.110 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.944 1.173 5.363 1.00 0.00 H new ATOM 0 HB3 TRP A 24 7.818 1.274 7.108 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.531 4.738 5.932 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.076 5.545 5.735 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.355 0.170 6.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.520 4.304 5.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.876 0.057 6.107 1.00 0.00 H new ATOM 0 HH2 TRP A 24 1.469 2.029 5.863 1.00 0.00 H new ATOM 367 N GLY A 25 10.488 0.648 5.672 1.00 0.00 N ATOM 368 CA GLY A 25 11.577 -0.310 5.758 1.00 0.00 C ATOM 369 C GLY A 25 11.963 -0.571 7.216 1.00 0.00 C ATOM 370 O GLY A 25 12.815 0.123 7.769 1.00 0.00 O ATOM 0 H GLY A 25 9.781 0.428 4.971 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.282 -1.246 5.283 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.441 0.066 5.211 1.00 0.00 H new ATOM 374 N TRP A 26 11.318 -1.573 7.796 1.00 0.00 N ATOM 375 CA TRP A 26 11.584 -1.933 9.178 1.00 0.00 C ATOM 376 C TRP A 26 12.462 -3.186 9.180 1.00 0.00 C ATOM 377 O TRP A 26 12.435 -3.969 8.231 1.00 0.00 O ATOM 378 CB TRP A 26 10.280 -2.116 9.957 1.00 0.00 C ATOM 379 CG TRP A 26 9.988 -0.992 10.954 1.00 0.00 C ATOM 380 CD1 TRP A 26 10.359 0.293 10.880 1.00 0.00 C ATOM 381 CD2 TRP A 26 9.243 -1.107 12.184 1.00 0.00 C ATOM 382 NE1 TRP A 26 9.910 1.013 11.968 1.00 0.00 N ATOM 383 CE2 TRP A 26 9.209 0.134 12.787 1.00 0.00 C ATOM 384 CE3 TRP A 26 8.619 -2.222 12.770 1.00 0.00 C ATOM 385 CZ2 TRP A 26 8.564 0.378 14.006 1.00 0.00 C ATOM 386 CZ3 TRP A 26 7.977 -1.962 13.987 1.00 0.00 C ATOM 387 CH2 TRP A 26 7.935 -0.718 14.606 1.00 0.00 C ATOM 0 H TRP A 26 10.612 -2.146 7.334 1.00 0.00 H new ATOM 0 HA TRP A 26 12.119 -1.132 9.689 1.00 0.00 H new ATOM 0 HB2 TRP A 26 9.453 -2.185 9.250 1.00 0.00 H new ATOM 0 HB3 TRP A 26 10.320 -3.063 10.494 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.937 0.713 10.070 1.00 0.00 H new ATOM 0 HE1 TRP A 26 10.064 2.007 12.140 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.634 -3.202 12.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.553 1.359 14.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.480 -2.785 14.479 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.419 -0.598 15.547 1.00 0.00 H new TER 397 TRP A 26