USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 LEU N :NH3+ -127:sc= -3.65! (180deg=-6.68!) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0.22 (180deg=-0.0268) USER MOD Single : A 9 SER OG : rot -155:sc= -0.172 USER MOD Single : A 10 LYS NZ :NH3+ 152:sc= -0.16 (180deg=-0.764) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0778) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.242 (180deg=-0.976) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -17.476 0.083 2.818 1.00 0.00 N ATOM 2 CA LEU A 1 -16.469 -0.411 1.836 1.00 0.00 C ATOM 3 C LEU A 1 -15.066 -0.191 2.395 1.00 0.00 C ATOM 4 O LEU A 1 -14.360 0.728 1.980 1.00 0.00 O ATOM 5 CB LEU A 1 -16.630 0.352 0.518 1.00 0.00 C ATOM 6 CG LEU A 1 -17.790 -0.243 -0.282 1.00 0.00 C ATOM 7 CD1 LEU A 1 -19.054 -0.249 0.577 1.00 0.00 C ATOM 8 CD2 LEU A 1 -18.029 0.601 -1.535 1.00 0.00 C ATOM 0 H1 LEU A 1 -18.167 -0.669 3.015 1.00 0.00 H new ATOM 0 H2 LEU A 1 -16.997 0.352 3.701 1.00 0.00 H new ATOM 0 H3 LEU A 1 -17.968 0.911 2.425 1.00 0.00 H new ATOM 0 HA LEU A 1 -16.621 -1.475 1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -16.816 1.407 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -15.709 0.295 -0.062 1.00 0.00 H new ATOM 0 HG LEU A 1 -17.545 -1.265 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -19.880 -0.673 0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -18.884 -0.850 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -19.301 0.772 0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -18.855 0.178 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -18.274 1.623 -1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -17.128 0.605 -2.149 1.00 0.00 H new ATOM 22 N LEU A 2 -14.667 -1.041 3.336 1.00 0.00 N ATOM 23 CA LEU A 2 -13.345 -0.926 3.941 1.00 0.00 C ATOM 24 C LEU A 2 -12.266 -0.857 2.875 1.00 0.00 C ATOM 25 O LEU A 2 -11.460 0.068 2.839 1.00 0.00 O ATOM 26 CB LEU A 2 -13.064 -2.127 4.832 1.00 0.00 C ATOM 27 CG LEU A 2 -11.681 -1.949 5.462 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.782 -2.008 6.990 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.737 -3.042 4.975 1.00 0.00 C ATOM 0 H LEU A 2 -15.234 -1.810 3.693 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.333 -0.010 4.532 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.826 -2.210 5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.100 -3.048 4.250 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.290 -0.976 5.165 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.791 -1.880 7.425 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.439 -1.212 7.342 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.188 -2.974 7.291 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.756 -2.905 5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.134 -4.017 5.256 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.645 -2.986 3.890 1.00 0.00 H new ATOM 41 N GLY A 3 -12.250 -1.861 2.023 1.00 0.00 N ATOM 42 CA GLY A 3 -11.257 -1.937 0.956 1.00 0.00 C ATOM 43 C GLY A 3 -10.932 -0.543 0.429 1.00 0.00 C ATOM 44 O GLY A 3 -9.786 -0.251 0.088 1.00 0.00 O ATOM 0 H GLY A 3 -12.910 -2.638 2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.350 -2.412 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.633 -2.560 0.145 1.00 0.00 H new ATOM 48 N ASP A 4 -11.939 0.327 0.396 1.00 0.00 N ATOM 49 CA ASP A 4 -11.725 1.695 -0.055 1.00 0.00 C ATOM 50 C ASP A 4 -10.682 2.354 0.840 1.00 0.00 C ATOM 51 O ASP A 4 -9.774 3.040 0.365 1.00 0.00 O ATOM 52 CB ASP A 4 -13.036 2.483 0.004 1.00 0.00 C ATOM 53 CG ASP A 4 -12.931 3.738 -0.857 1.00 0.00 C ATOM 54 OD1 ASP A 4 -12.358 4.708 -0.388 1.00 0.00 O ATOM 55 OD2 ASP A 4 -13.424 3.711 -1.972 1.00 0.00 O ATOM 0 H ASP A 4 -12.897 0.111 0.672 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.373 1.686 -1.087 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.860 1.861 -0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.259 2.757 1.035 1.00 0.00 H new ATOM 60 N PHE A 5 -10.810 2.112 2.142 1.00 0.00 N ATOM 61 CA PHE A 5 -9.870 2.651 3.114 1.00 0.00 C ATOM 62 C PHE A 5 -8.468 2.184 2.767 1.00 0.00 C ATOM 63 O PHE A 5 -7.529 2.977 2.698 1.00 0.00 O ATOM 64 CB PHE A 5 -10.253 2.171 4.527 1.00 0.00 C ATOM 65 CG PHE A 5 -9.051 1.605 5.254 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.675 0.267 5.067 1.00 0.00 C ATOM 67 CD2 PHE A 5 -8.320 2.419 6.124 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.566 -0.248 5.750 1.00 0.00 C ATOM 69 CE2 PHE A 5 -7.212 1.904 6.806 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.834 0.570 6.619 1.00 0.00 C ATOM 0 H PHE A 5 -11.556 1.546 2.546 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.902 3.740 3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.669 3.002 5.097 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.031 1.411 4.458 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.240 -0.365 4.398 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.611 3.449 6.270 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.275 -1.278 5.606 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.649 2.536 7.477 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.979 0.172 7.144 1.00 0.00 H new ATOM 80 N PHE A 6 -8.340 0.883 2.555 1.00 0.00 N ATOM 81 CA PHE A 6 -7.049 0.301 2.219 1.00 0.00 C ATOM 82 C PHE A 6 -6.449 0.993 0.998 1.00 0.00 C ATOM 83 O PHE A 6 -5.276 1.360 1.001 1.00 0.00 O ATOM 84 CB PHE A 6 -7.207 -1.200 1.938 1.00 0.00 C ATOM 85 CG PHE A 6 -6.795 -2.010 3.150 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.536 -1.819 3.736 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.671 -2.965 3.678 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.156 -2.581 4.847 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.292 -3.726 4.790 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.034 -3.535 5.374 1.00 0.00 C ATOM 0 H PHE A 6 -9.108 0.214 2.609 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.377 0.441 3.066 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.243 -1.421 1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.597 -1.482 1.080 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.858 -1.083 3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.641 -3.115 3.227 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.186 -2.433 5.297 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.970 -4.461 5.198 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.741 -4.124 6.231 1.00 0.00 H new ATOM 100 N ARG A 7 -7.256 1.166 -0.045 1.00 0.00 N ATOM 101 CA ARG A 7 -6.774 1.811 -1.261 1.00 0.00 C ATOM 102 C ARG A 7 -6.093 3.132 -0.922 1.00 0.00 C ATOM 103 O ARG A 7 -5.053 3.468 -1.489 1.00 0.00 O ATOM 104 CB ARG A 7 -7.937 2.058 -2.227 1.00 0.00 C ATOM 105 CG ARG A 7 -8.276 0.759 -2.962 1.00 0.00 C ATOM 106 CD ARG A 7 -9.625 0.904 -3.670 1.00 0.00 C ATOM 107 NE ARG A 7 -9.761 2.240 -4.237 1.00 0.00 N ATOM 108 CZ ARG A 7 -10.682 2.504 -5.158 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.484 1.558 -5.566 1.00 0.00 N ATOM 110 NH2 ARG A 7 -10.785 3.707 -5.654 1.00 0.00 N ATOM 0 H ARG A 7 -8.233 0.873 -0.073 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.050 1.152 -1.740 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.809 2.416 -1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.670 2.835 -2.944 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.497 0.526 -3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.312 -0.071 -2.256 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.711 0.157 -4.459 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.435 0.717 -2.965 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.139 2.984 -3.922 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.403 0.618 -5.178 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.191 1.759 -6.273 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.158 4.446 -5.335 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.492 3.908 -6.361 1.00 0.00 H new ATOM 124 N LYS A 8 -6.676 3.871 0.014 1.00 0.00 N ATOM 125 CA LYS A 8 -6.102 5.145 0.426 1.00 0.00 C ATOM 126 C LYS A 8 -4.807 4.908 1.200 1.00 0.00 C ATOM 127 O LYS A 8 -3.800 5.581 0.972 1.00 0.00 O ATOM 128 CB LYS A 8 -7.095 5.905 1.309 1.00 0.00 C ATOM 129 CG LYS A 8 -8.283 6.370 0.462 1.00 0.00 C ATOM 130 CD LYS A 8 -9.452 6.743 1.379 1.00 0.00 C ATOM 131 CE LYS A 8 -10.436 7.638 0.619 1.00 0.00 C ATOM 132 NZ LYS A 8 -10.632 7.106 -0.759 1.00 0.00 N ATOM 0 H LYS A 8 -7.537 3.614 0.497 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.886 5.737 -0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.442 5.264 2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.605 6.763 1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.996 7.228 -0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.584 5.579 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.958 5.842 1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.082 7.261 2.264 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.390 7.675 1.145 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.056 8.659 0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.409 7.619 -1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.758 7.233 -1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.866 6.094 -0.710 1.00 0.00 H new ATOM 146 N SER A 9 -4.844 3.942 2.112 1.00 0.00 N ATOM 147 CA SER A 9 -3.674 3.615 2.916 1.00 0.00 C ATOM 148 C SER A 9 -2.590 2.970 2.052 1.00 0.00 C ATOM 149 O SER A 9 -1.434 3.387 2.082 1.00 0.00 O ATOM 150 CB SER A 9 -4.073 2.666 4.052 1.00 0.00 C ATOM 151 OG SER A 9 -5.490 2.549 4.085 1.00 0.00 O ATOM 0 H SER A 9 -5.668 3.375 2.312 1.00 0.00 H new ATOM 0 HA SER A 9 -3.274 4.536 3.340 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.618 1.687 3.901 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.705 3.045 5.005 1.00 0.00 H new ATOM 0 HG SER A 9 -5.777 2.306 4.990 1.00 0.00 H new ATOM 157 N LYS A 10 -2.971 1.957 1.280 1.00 0.00 N ATOM 158 CA LYS A 10 -2.012 1.275 0.419 1.00 0.00 C ATOM 159 C LYS A 10 -1.246 2.298 -0.411 1.00 0.00 C ATOM 160 O LYS A 10 -0.043 2.162 -0.624 1.00 0.00 O ATOM 161 CB LYS A 10 -2.738 0.288 -0.511 1.00 0.00 C ATOM 162 CG LYS A 10 -2.532 -1.148 -0.017 1.00 0.00 C ATOM 163 CD LYS A 10 -3.242 -1.344 1.323 1.00 0.00 C ATOM 164 CE LYS A 10 -2.653 -2.558 2.043 1.00 0.00 C ATOM 165 NZ LYS A 10 -1.251 -2.260 2.451 1.00 0.00 N ATOM 0 H LYS A 10 -3.923 1.594 1.233 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.312 0.720 1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.802 0.521 -0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.360 0.389 -1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.921 -1.854 -0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.467 -1.355 0.092 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.129 -0.452 1.940 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.311 -1.487 1.162 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.254 -2.802 2.919 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.675 -3.429 1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.010 -2.815 3.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.603 -2.510 1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.160 -1.246 2.665 1.00 0.00 H new ATOM 179 N GLU A 11 -1.950 3.328 -0.866 1.00 0.00 N ATOM 180 CA GLU A 11 -1.317 4.373 -1.659 1.00 0.00 C ATOM 181 C GLU A 11 -0.212 5.038 -0.847 1.00 0.00 C ATOM 182 O GLU A 11 0.935 5.122 -1.290 1.00 0.00 O ATOM 183 CB GLU A 11 -2.354 5.420 -2.079 1.00 0.00 C ATOM 184 CG GLU A 11 -3.105 4.934 -3.322 1.00 0.00 C ATOM 185 CD GLU A 11 -4.274 5.866 -3.623 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.394 6.871 -2.941 1.00 0.00 O ATOM 187 OE2 GLU A 11 -5.031 5.561 -4.529 1.00 0.00 O ATOM 0 H GLU A 11 -2.948 3.461 -0.702 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.886 3.925 -2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.056 5.597 -1.264 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.862 6.370 -2.288 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.428 4.899 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.470 3.919 -3.163 1.00 0.00 H new ATOM 194 N LYS A 12 -0.560 5.501 0.351 1.00 0.00 N ATOM 195 CA LYS A 12 0.421 6.145 1.217 1.00 0.00 C ATOM 196 C LYS A 12 1.566 5.180 1.513 1.00 0.00 C ATOM 197 O LYS A 12 2.739 5.546 1.419 1.00 0.00 O ATOM 198 CB LYS A 12 -0.240 6.595 2.526 1.00 0.00 C ATOM 199 CG LYS A 12 0.540 7.773 3.116 1.00 0.00 C ATOM 200 CD LYS A 12 -0.126 8.234 4.416 1.00 0.00 C ATOM 201 CE LYS A 12 0.326 9.659 4.747 1.00 0.00 C ATOM 202 NZ LYS A 12 0.056 9.947 6.184 1.00 0.00 N ATOM 0 H LYS A 12 -1.501 5.443 0.740 1.00 0.00 H new ATOM 0 HA LYS A 12 0.818 7.023 0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.274 6.886 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.263 5.769 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.571 7.478 3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.572 8.595 2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.211 8.200 4.313 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.138 7.560 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.389 9.772 4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.202 10.375 4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.363 10.915 6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.963 9.855 6.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.579 9.272 6.778 1.00 0.00 H new ATOM 216 N ILE A 13 1.219 3.940 1.853 1.00 0.00 N ATOM 217 CA ILE A 13 2.213 2.932 2.137 1.00 0.00 C ATOM 218 C ILE A 13 2.976 2.601 0.860 1.00 0.00 C ATOM 219 O ILE A 13 4.168 2.319 0.896 1.00 0.00 O ATOM 220 CB ILE A 13 1.510 1.675 2.669 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.202 1.827 4.166 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.403 0.456 2.463 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.083 2.634 4.356 1.00 0.00 C ATOM 0 H ILE A 13 0.254 3.619 1.936 1.00 0.00 H new ATOM 0 HA ILE A 13 2.915 3.299 2.885 1.00 0.00 H new ATOM 0 HB ILE A 13 0.576 1.544 2.123 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.095 0.844 4.625 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.032 2.325 4.668 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.899 -0.433 2.842 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.608 0.331 1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.341 0.598 2.999 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.294 2.737 5.420 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.039 3.622 3.913 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.912 2.119 3.870 1.00 0.00 H new ATOM 235 N GLY A 14 2.273 2.641 -0.267 1.00 0.00 N ATOM 236 CA GLY A 14 2.893 2.340 -1.551 1.00 0.00 C ATOM 237 C GLY A 14 4.175 3.136 -1.725 1.00 0.00 C ATOM 238 O GLY A 14 5.214 2.588 -2.089 1.00 0.00 O ATOM 0 H GLY A 14 1.282 2.877 -0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.109 1.274 -1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.200 2.574 -2.359 1.00 0.00 H new ATOM 242 N LYS A 15 4.097 4.432 -1.453 1.00 0.00 N ATOM 243 CA LYS A 15 5.264 5.293 -1.575 1.00 0.00 C ATOM 244 C LYS A 15 6.306 4.914 -0.528 1.00 0.00 C ATOM 245 O LYS A 15 7.448 4.602 -0.865 1.00 0.00 O ATOM 246 CB LYS A 15 4.850 6.758 -1.402 1.00 0.00 C ATOM 247 CG LYS A 15 4.388 7.326 -2.748 1.00 0.00 C ATOM 248 CD LYS A 15 3.249 6.467 -3.305 1.00 0.00 C ATOM 249 CE LYS A 15 2.659 7.144 -4.544 1.00 0.00 C ATOM 250 NZ LYS A 15 1.766 8.259 -4.121 1.00 0.00 N ATOM 0 H LYS A 15 3.246 4.906 -1.149 1.00 0.00 H new ATOM 0 HA LYS A 15 5.700 5.163 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.047 6.835 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.688 7.340 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.053 8.356 -2.624 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.221 7.344 -3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.620 5.474 -3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.476 6.333 -2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.459 7.525 -5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.099 6.420 -5.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.198 8.576 -4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.134 7.929 -3.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.342 9.051 -3.771 1.00 0.00 H new ATOM 264 N GLU A 16 5.905 4.926 0.738 1.00 0.00 N ATOM 265 CA GLU A 16 6.822 4.563 1.811 1.00 0.00 C ATOM 266 C GLU A 16 7.315 3.136 1.598 1.00 0.00 C ATOM 267 O GLU A 16 8.497 2.842 1.756 1.00 0.00 O ATOM 268 CB GLU A 16 6.119 4.671 3.166 1.00 0.00 C ATOM 269 CG GLU A 16 5.966 6.145 3.548 1.00 0.00 C ATOM 270 CD GLU A 16 5.367 6.263 4.946 1.00 0.00 C ATOM 271 OE1 GLU A 16 4.622 5.376 5.328 1.00 0.00 O ATOM 272 OE2 GLU A 16 5.663 7.240 5.614 1.00 0.00 O ATOM 0 H GLU A 16 4.965 5.179 1.044 1.00 0.00 H new ATOM 0 HA GLU A 16 7.671 5.247 1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.140 4.194 3.118 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.694 4.145 3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.937 6.640 3.517 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.326 6.652 2.825 1.00 0.00 H new ATOM 279 N PHE A 17 6.395 2.258 1.226 1.00 0.00 N ATOM 280 CA PHE A 17 6.731 0.863 0.977 1.00 0.00 C ATOM 281 C PHE A 17 7.834 0.756 -0.070 1.00 0.00 C ATOM 282 O PHE A 17 8.795 0.010 0.100 1.00 0.00 O ATOM 283 CB PHE A 17 5.487 0.130 0.479 1.00 0.00 C ATOM 284 CG PHE A 17 5.805 -1.306 0.160 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.262 -2.156 1.170 1.00 0.00 C ATOM 286 CD2 PHE A 17 5.620 -1.793 -1.140 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.539 -3.497 0.883 1.00 0.00 C ATOM 288 CE2 PHE A 17 5.893 -3.134 -1.428 1.00 0.00 C ATOM 289 CZ PHE A 17 6.353 -3.987 -0.416 1.00 0.00 C ATOM 0 H PHE A 17 5.410 2.486 1.090 1.00 0.00 H new ATOM 0 HA PHE A 17 7.085 0.414 1.905 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.705 0.174 1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.098 0.627 -0.410 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.401 -1.778 2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.267 -1.134 -1.919 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.896 -4.154 1.662 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.749 -3.512 -2.430 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.564 -5.023 -0.638 1.00 0.00 H new ATOM 299 N LYS A 18 7.681 1.503 -1.156 1.00 0.00 N ATOM 300 CA LYS A 18 8.663 1.478 -2.232 1.00 0.00 C ATOM 301 C LYS A 18 10.072 1.743 -1.700 1.00 0.00 C ATOM 302 O LYS A 18 11.015 1.029 -2.041 1.00 0.00 O ATOM 303 CB LYS A 18 8.294 2.526 -3.288 1.00 0.00 C ATOM 304 CG LYS A 18 8.573 1.978 -4.695 1.00 0.00 C ATOM 305 CD LYS A 18 7.382 1.142 -5.173 1.00 0.00 C ATOM 306 CE LYS A 18 7.612 0.707 -6.621 1.00 0.00 C ATOM 307 NZ LYS A 18 9.044 0.341 -6.810 1.00 0.00 N ATOM 0 H LYS A 18 6.892 2.130 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 18 8.655 0.486 -2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.241 2.792 -3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.869 3.437 -3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.752 2.801 -5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.476 1.368 -4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.259 0.267 -4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.463 1.723 -5.098 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.974 -0.143 -6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.339 1.513 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.145 -0.231 -7.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.615 1.206 -6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.373 -0.208 -5.990 1.00 0.00 H new ATOM 321 N ARG A 19 10.213 2.773 -0.870 1.00 0.00 N ATOM 322 CA ARG A 19 11.519 3.111 -0.312 1.00 0.00 C ATOM 323 C ARG A 19 11.901 2.139 0.803 1.00 0.00 C ATOM 324 O ARG A 19 13.081 1.958 1.101 1.00 0.00 O ATOM 325 CB ARG A 19 11.511 4.545 0.228 1.00 0.00 C ATOM 326 CG ARG A 19 10.347 4.723 1.197 1.00 0.00 C ATOM 327 CD ARG A 19 10.375 6.138 1.781 1.00 0.00 C ATOM 328 NE ARG A 19 11.717 6.479 2.266 1.00 0.00 N ATOM 329 CZ ARG A 19 12.402 5.692 3.094 1.00 0.00 C ATOM 330 NH1 ARG A 19 11.844 4.635 3.616 1.00 0.00 N ATOM 331 NH2 ARG A 19 13.628 6.003 3.417 1.00 0.00 N ATOM 0 H ARG A 19 9.450 3.381 -0.572 1.00 0.00 H new ATOM 0 HA ARG A 19 12.259 3.034 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 19 12.453 4.759 0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.423 5.253 -0.596 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.402 4.550 0.682 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.412 3.987 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.066 6.855 1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.659 6.212 2.599 1.00 0.00 H new ATOM 0 HE ARG A 19 12.142 7.353 1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.876 4.406 3.391 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.376 4.038 4.249 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.058 6.846 3.036 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.156 5.403 4.051 1.00 0.00 H new ATOM 345 N ILE A 20 10.898 1.519 1.418 1.00 0.00 N ATOM 346 CA ILE A 20 11.147 0.569 2.496 1.00 0.00 C ATOM 347 C ILE A 20 11.535 -0.794 1.929 1.00 0.00 C ATOM 348 O ILE A 20 12.299 -1.540 2.541 1.00 0.00 O ATOM 349 CB ILE A 20 9.890 0.454 3.382 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.295 0.569 4.849 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.172 -0.883 3.158 1.00 0.00 C ATOM 352 CD1 ILE A 20 9.044 0.557 5.730 1.00 0.00 C ATOM 0 H ILE A 20 9.913 1.656 1.190 1.00 0.00 H new ATOM 0 HA ILE A 20 11.977 0.928 3.104 1.00 0.00 H new ATOM 0 HB ILE A 20 9.206 1.259 3.113 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.952 -0.257 5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.857 1.489 5.010 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.290 -0.934 3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.869 -0.963 2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.846 -1.704 3.404 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.336 0.639 6.777 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.404 1.398 5.464 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.500 -0.375 5.577 1.00 0.00 H new ATOM 364 N VAL A 21 10.994 -1.108 0.757 1.00 0.00 N ATOM 365 CA VAL A 21 11.276 -2.385 0.103 1.00 0.00 C ATOM 366 C VAL A 21 11.994 -2.168 -1.228 1.00 0.00 C ATOM 367 O VAL A 21 11.454 -2.466 -2.292 1.00 0.00 O ATOM 368 CB VAL A 21 9.962 -3.140 -0.133 1.00 0.00 C ATOM 369 CG1 VAL A 21 9.080 -2.365 -1.130 1.00 0.00 C ATOM 370 CG2 VAL A 21 10.265 -4.539 -0.686 1.00 0.00 C ATOM 0 H VAL A 21 10.359 -0.499 0.240 1.00 0.00 H new ATOM 0 HA VAL A 21 11.926 -2.972 0.751 1.00 0.00 H new ATOM 0 HB VAL A 21 9.428 -3.233 0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.149 -2.909 -1.291 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.858 -1.377 -0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.608 -2.260 -2.078 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.330 -5.074 -0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.805 -4.449 -1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.875 -5.089 0.030 1.00 0.00 H new ATOM 380 N GLN A 22 13.214 -1.646 -1.160 1.00 0.00 N ATOM 381 CA GLN A 22 13.990 -1.395 -2.369 1.00 0.00 C ATOM 382 C GLN A 22 14.558 -2.697 -2.925 1.00 0.00 C ATOM 383 O GLN A 22 15.728 -3.016 -2.716 1.00 0.00 O ATOM 384 CB GLN A 22 15.133 -0.425 -2.064 1.00 0.00 C ATOM 385 CG GLN A 22 14.553 0.942 -1.694 1.00 0.00 C ATOM 386 CD GLN A 22 15.659 1.994 -1.690 1.00 0.00 C ATOM 387 OE1 GLN A 22 15.711 2.844 -2.579 1.00 0.00 O ATOM 388 NE2 GLN A 22 16.551 1.986 -0.739 1.00 0.00 N ATOM 0 H GLN A 22 13.683 -1.391 -0.291 1.00 0.00 H new ATOM 0 HA GLN A 22 13.329 -0.955 -3.116 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.741 -0.808 -1.245 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.787 -0.332 -2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.776 1.222 -2.406 1.00 0.00 H new ATOM 0 HG3 GLN A 22 14.083 0.893 -0.712 1.00 0.00 H new ATOM 0 HE21 GLN A 22 16.506 1.281 -0.003 1.00 0.00 H new ATOM 0 HE22 GLN A 22 17.294 2.685 -0.731 1.00 0.00 H new ATOM 397 N ARG A 23 13.718 -3.444 -3.635 1.00 0.00 N ATOM 398 CA ARG A 23 14.143 -4.711 -4.220 1.00 0.00 C ATOM 399 C ARG A 23 14.649 -5.659 -3.137 1.00 0.00 C ATOM 400 O ARG A 23 15.687 -5.373 -2.564 1.00 0.00 O ATOM 401 CB ARG A 23 15.251 -4.465 -5.246 1.00 0.00 C ATOM 402 CG ARG A 23 14.812 -3.370 -6.222 1.00 0.00 C ATOM 403 CD ARG A 23 15.759 -3.344 -7.423 1.00 0.00 C ATOM 404 NE ARG A 23 15.481 -4.465 -8.314 1.00 0.00 N ATOM 405 CZ ARG A 23 15.940 -4.482 -9.561 1.00 0.00 C ATOM 406 NH1 ARG A 23 16.652 -3.483 -10.008 1.00 0.00 N ATOM 407 NH2 ARG A 23 15.682 -5.498 -10.338 1.00 0.00 N ATOM 408 OXT ARG A 23 13.988 -6.656 -2.896 1.00 0.00 O ATOM 0 H ARG A 23 12.746 -3.196 -3.818 1.00 0.00 H new ATOM 0 HA ARG A 23 13.286 -5.168 -4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.170 -4.169 -4.740 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.469 -5.385 -5.789 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.791 -3.554 -6.555 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.815 -2.401 -5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.645 -2.404 -7.964 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.793 -3.391 -7.080 1.00 0.00 H new ATOM 0 HE ARG A 23 14.925 -5.249 -7.974 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.856 -2.690 -9.400 1.00 0.00 H new ATOM 0 HH12 ARG A 23 17.004 -3.496 -10.965 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.128 -6.280 -9.988 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.035 -5.511 -11.295 1.00 0.00 H new TER 422 ARG A 23