USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 160 hydrogens (5 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.273 14.098 -2.583 1.00 0.00 C HETATM 2 O ACE A 1 -3.716 12.966 -2.559 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.092 15.282 -2.063 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.556 15.764 -1.245 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.246 16.000 -2.869 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.058 14.927 -1.704 1.00 0.00 H new ATOM 7 N ASP A 2 -2.078 14.344 -3.049 1.00 0.00 N ATOM 8 CA ASP A 2 -1.245 13.224 -3.559 1.00 0.00 C ATOM 9 C ASP A 2 -0.864 12.316 -2.405 1.00 0.00 C ATOM 10 O ASP A 2 -0.681 11.126 -2.569 1.00 0.00 O ATOM 11 CB ASP A 2 -0.008 13.880 -4.177 1.00 0.00 C ATOM 12 CG ASP A 2 -0.435 15.041 -5.077 1.00 0.00 C ATOM 13 OD1 ASP A 2 -1.079 15.948 -4.577 1.00 0.00 O ATOM 14 OD2 ASP A 2 -0.111 15.004 -6.253 1.00 0.00 O ATOM 0 H ASP A 2 -1.647 15.267 -3.097 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.768 12.612 -4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.655 14.241 -3.391 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.554 13.147 -4.755 1.00 0.00 H new ATOM 19 N TRP A 3 -0.779 12.860 -1.232 1.00 0.00 N ATOM 20 CA TRP A 3 -0.454 12.015 -0.065 1.00 0.00 C ATOM 21 C TRP A 3 -1.556 10.952 0.065 1.00 0.00 C ATOM 22 O TRP A 3 -1.357 9.900 0.619 1.00 0.00 O ATOM 23 CB TRP A 3 -0.528 12.954 1.148 1.00 0.00 C ATOM 24 CG TRP A 3 -1.884 12.749 1.703 1.00 0.00 C ATOM 25 CD1 TRP A 3 -2.989 13.353 1.252 1.00 0.00 C ATOM 26 CD2 TRP A 3 -2.308 11.760 2.672 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.078 12.831 1.920 1.00 0.00 N ATOM 28 CE2 TRP A 3 -3.700 11.841 2.811 1.00 0.00 C ATOM 29 CE3 TRP A 3 -1.618 10.826 3.453 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -4.391 11.007 3.686 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -2.304 9.988 4.342 1.00 0.00 C ATOM 32 CH2 TRP A 3 -3.693 10.076 4.455 1.00 0.00 C ATOM 0 H TRP A 3 -0.920 13.850 -1.032 1.00 0.00 H new ATOM 0 HA TRP A 3 0.518 11.530 -0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.241 12.713 1.882 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.374 13.992 0.854 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.023 14.120 0.493 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.040 13.136 1.775 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.544 10.750 3.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.465 11.081 3.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.758 9.274 4.940 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.224 9.426 5.135 1.00 0.00 H new ATOM 43 N LEU A 4 -2.744 11.281 -0.394 1.00 0.00 N ATOM 44 CA LEU A 4 -3.887 10.342 -0.260 1.00 0.00 C ATOM 45 C LEU A 4 -3.689 9.202 -1.218 1.00 0.00 C ATOM 46 O LEU A 4 -3.646 8.053 -0.826 1.00 0.00 O ATOM 47 CB LEU A 4 -5.130 11.142 -0.603 1.00 0.00 C ATOM 48 CG LEU A 4 -6.055 11.133 0.609 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.022 12.316 0.525 1.00 0.00 C ATOM 50 CD2 LEU A 4 -6.848 9.825 0.634 1.00 0.00 C ATOM 0 H LEU A 4 -2.963 12.164 -0.856 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.973 9.921 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.862 12.165 -0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.633 10.710 -1.468 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.461 11.216 1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.683 12.308 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.457 13.248 0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.617 12.236 -0.385 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.510 9.817 1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.441 9.742 -0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.159 8.983 0.696 1.00 0.00 H new ATOM 62 N LYS A 5 -3.478 9.503 -2.467 1.00 0.00 N ATOM 63 CA LYS A 5 -3.178 8.400 -3.404 1.00 0.00 C ATOM 64 C LYS A 5 -2.024 7.646 -2.751 1.00 0.00 C ATOM 65 O LYS A 5 -1.844 6.452 -2.907 1.00 0.00 O ATOM 66 CB LYS A 5 -2.756 9.065 -4.716 1.00 0.00 C ATOM 67 CG LYS A 5 -3.812 10.096 -5.125 1.00 0.00 C ATOM 68 CD LYS A 5 -4.475 9.657 -6.432 1.00 0.00 C ATOM 69 CE LYS A 5 -5.679 8.764 -6.122 1.00 0.00 C ATOM 70 NZ LYS A 5 -6.083 8.191 -7.436 1.00 0.00 N ATOM 0 H LYS A 5 -3.500 10.441 -2.868 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.003 7.717 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.787 9.549 -4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.643 8.314 -5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.562 10.195 -4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.350 11.075 -5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.794 10.530 -7.001 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.759 9.117 -7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.416 7.979 -5.413 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.491 9.338 -5.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.904 7.566 -7.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.335 8.961 -8.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.293 7.645 -7.834 1.00 0.00 H new ATOM 84 N ALA A 6 -1.271 8.377 -1.960 1.00 0.00 N ATOM 85 CA ALA A 6 -0.145 7.788 -1.208 1.00 0.00 C ATOM 86 C ALA A 6 -0.676 6.890 -0.070 1.00 0.00 C ATOM 87 O ALA A 6 -0.162 5.810 0.147 1.00 0.00 O ATOM 88 CB ALA A 6 0.610 8.991 -0.651 1.00 0.00 C ATOM 0 H ALA A 6 -1.403 9.377 -1.810 1.00 0.00 H new ATOM 0 HA ALA A 6 0.493 7.156 -1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.468 8.647 -0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.954 9.618 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.052 9.569 -0.006 1.00 0.00 H new ATOM 94 N PHE A 7 -1.703 7.301 0.661 1.00 0.00 N ATOM 95 CA PHE A 7 -2.210 6.419 1.745 1.00 0.00 C ATOM 96 C PHE A 7 -2.869 5.189 1.126 1.00 0.00 C ATOM 97 O PHE A 7 -2.986 4.154 1.749 1.00 0.00 O ATOM 98 CB PHE A 7 -3.230 7.264 2.510 1.00 0.00 C ATOM 99 CG PHE A 7 -3.667 6.548 3.772 1.00 0.00 C ATOM 100 CD1 PHE A 7 -2.917 5.476 4.282 1.00 0.00 C ATOM 101 CD2 PHE A 7 -4.829 6.963 4.435 1.00 0.00 C ATOM 102 CE1 PHE A 7 -3.331 4.825 5.450 1.00 0.00 C ATOM 103 CE2 PHE A 7 -5.242 6.310 5.604 1.00 0.00 C ATOM 104 CZ PHE A 7 -4.492 5.241 6.111 1.00 0.00 C ATOM 0 H PHE A 7 -2.192 8.189 0.547 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.420 6.064 2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.794 8.230 2.765 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.096 7.462 1.878 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.021 5.154 3.773 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.407 7.787 4.045 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.754 4.001 5.841 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.138 6.631 6.114 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.810 4.738 7.012 1.00 0.00 H new ATOM 114 N TYR A 8 -3.287 5.295 -0.107 1.00 0.00 N ATOM 115 CA TYR A 8 -3.919 4.133 -0.780 1.00 0.00 C ATOM 116 C TYR A 8 -2.866 3.049 -1.000 1.00 0.00 C ATOM 117 O TYR A 8 -3.105 1.878 -0.778 1.00 0.00 O ATOM 118 CB TYR A 8 -4.426 4.672 -2.113 1.00 0.00 C ATOM 119 CG TYR A 8 -5.816 4.144 -2.375 1.00 0.00 C ATOM 120 CD1 TYR A 8 -6.197 2.895 -1.871 1.00 0.00 C ATOM 121 CD2 TYR A 8 -6.724 4.905 -3.122 1.00 0.00 C ATOM 122 CE1 TYR A 8 -7.485 2.406 -2.113 1.00 0.00 C ATOM 123 CE2 TYR A 8 -8.013 4.415 -3.365 1.00 0.00 C ATOM 124 CZ TYR A 8 -8.394 3.165 -2.860 1.00 0.00 C ATOM 125 OH TYR A 8 -9.664 2.684 -3.099 1.00 0.00 O ATOM 0 H TYR A 8 -3.216 6.139 -0.675 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.727 3.692 -0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.437 5.762 -2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.754 4.372 -2.917 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.496 2.309 -1.295 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.430 5.869 -3.510 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.778 1.442 -1.723 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.714 5.001 -3.942 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.166 3.336 -3.632 1.00 0.00 H new ATOM 135 N ASP A 9 -1.698 3.437 -1.435 1.00 0.00 N ATOM 136 CA ASP A 9 -0.620 2.437 -1.669 1.00 0.00 C ATOM 137 C ASP A 9 -0.253 1.735 -0.359 1.00 0.00 C ATOM 138 O ASP A 9 -0.258 0.523 -0.276 1.00 0.00 O ATOM 139 CB ASP A 9 0.563 3.243 -2.204 1.00 0.00 C ATOM 140 CG ASP A 9 0.216 3.804 -3.585 1.00 0.00 C ATOM 141 OD1 ASP A 9 -0.868 3.514 -4.065 1.00 0.00 O ATOM 142 OD2 ASP A 9 1.042 4.510 -4.139 1.00 0.00 O ATOM 0 H ASP A 9 -1.445 4.404 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.925 1.657 -2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.802 4.056 -1.519 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.448 2.610 -2.269 1.00 0.00 H new ATOM 147 N LYS A 10 0.052 2.478 0.671 1.00 0.00 N ATOM 148 CA LYS A 10 0.395 1.827 1.964 1.00 0.00 C ATOM 149 C LYS A 10 -0.794 0.986 2.408 1.00 0.00 C ATOM 150 O LYS A 10 -0.656 -0.034 3.062 1.00 0.00 O ATOM 151 CB LYS A 10 0.644 2.971 2.941 1.00 0.00 C ATOM 152 CG LYS A 10 1.598 2.503 4.043 1.00 0.00 C ATOM 153 CD LYS A 10 0.797 1.864 5.181 1.00 0.00 C ATOM 154 CE LYS A 10 0.036 2.953 5.947 1.00 0.00 C ATOM 155 NZ LYS A 10 -0.917 2.222 6.834 1.00 0.00 N ATOM 0 H LYS A 10 0.078 3.498 0.672 1.00 0.00 H new ATOM 0 HA LYS A 10 1.266 1.175 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.070 3.826 2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.298 3.302 3.377 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.311 1.784 3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.175 3.347 4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.097 1.131 4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.466 1.330 5.856 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.718 3.573 6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.494 3.617 5.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.471 2.907 7.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.559 1.646 6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.386 1.604 7.480 1.00 0.00 H new ATOM 169 N VAL A 11 -1.967 1.403 2.024 1.00 0.00 N ATOM 170 CA VAL A 11 -3.184 0.634 2.390 1.00 0.00 C ATOM 171 C VAL A 11 -3.115 -0.728 1.699 1.00 0.00 C ATOM 172 O VAL A 11 -3.446 -1.751 2.267 1.00 0.00 O ATOM 173 CB VAL A 11 -4.361 1.487 1.898 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.321 0.670 1.020 1.00 0.00 C ATOM 175 CG2 VAL A 11 -5.123 2.032 3.109 1.00 0.00 C ATOM 0 H VAL A 11 -2.134 2.244 1.472 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.286 0.443 3.458 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.964 2.304 1.295 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.142 1.306 0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.784 0.289 0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.718 -0.166 1.596 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.961 2.640 2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.497 1.201 3.708 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.454 2.644 3.715 1.00 0.00 H new ATOM 185 N ALA A 12 -2.663 -0.736 0.477 1.00 0.00 N ATOM 186 CA ALA A 12 -2.536 -2.012 -0.270 1.00 0.00 C ATOM 187 C ALA A 12 -1.361 -2.811 0.284 1.00 0.00 C ATOM 188 O ALA A 12 -1.272 -4.012 0.121 1.00 0.00 O ATOM 189 CB ALA A 12 -2.272 -1.597 -1.710 1.00 0.00 C ATOM 0 H ALA A 12 -2.374 0.095 -0.039 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.423 -2.641 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.165 -2.486 -2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.106 -0.998 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.355 -1.009 -1.757 1.00 0.00 H new ATOM 195 N GLU A 13 -0.462 -2.144 0.953 1.00 0.00 N ATOM 196 CA GLU A 13 0.708 -2.842 1.540 1.00 0.00 C ATOM 197 C GLU A 13 0.230 -3.764 2.656 1.00 0.00 C ATOM 198 O GLU A 13 0.667 -4.891 2.780 1.00 0.00 O ATOM 199 CB GLU A 13 1.592 -1.732 2.100 1.00 0.00 C ATOM 200 CG GLU A 13 2.864 -1.612 1.260 1.00 0.00 C ATOM 201 CD GLU A 13 4.040 -2.228 2.022 1.00 0.00 C ATOM 202 OE1 GLU A 13 4.329 -1.752 3.109 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.630 -3.164 1.508 1.00 0.00 O ATOM 0 H GLU A 13 -0.491 -1.138 1.118 1.00 0.00 H new ATOM 0 HA GLU A 13 1.246 -3.453 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.051 -0.786 2.095 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.849 -1.947 3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.731 -2.119 0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.069 -0.565 1.039 1.00 0.00 H new ATOM 210 N LYS A 14 -0.675 -3.291 3.467 1.00 0.00 N ATOM 211 CA LYS A 14 -1.196 -4.141 4.574 1.00 0.00 C ATOM 212 C LYS A 14 -2.106 -5.232 4.009 1.00 0.00 C ATOM 213 O LYS A 14 -2.114 -6.348 4.484 1.00 0.00 O ATOM 214 CB LYS A 14 -1.977 -3.193 5.486 1.00 0.00 C ATOM 215 CG LYS A 14 -2.628 -3.997 6.613 1.00 0.00 C ATOM 216 CD LYS A 14 -2.246 -3.389 7.964 1.00 0.00 C ATOM 217 CE LYS A 14 -2.263 -4.482 9.036 1.00 0.00 C ATOM 218 NZ LYS A 14 -1.018 -4.269 9.827 1.00 0.00 N ATOM 0 H LYS A 14 -1.076 -2.355 3.411 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.398 -4.644 5.119 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.310 -2.438 5.901 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.739 -2.665 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.712 -3.995 6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.304 -5.037 6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.256 -2.937 7.905 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.944 -2.594 8.228 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.149 -4.403 9.666 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.280 -5.475 8.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.960 -4.982 10.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.191 -4.358 9.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.033 -3.319 10.249 1.00 0.00 H new ATOM 232 N LEU A 15 -2.857 -4.928 2.988 1.00 0.00 N ATOM 233 CA LEU A 15 -3.738 -5.964 2.389 1.00 0.00 C ATOM 234 C LEU A 15 -2.866 -7.041 1.743 1.00 0.00 C ATOM 235 O LEU A 15 -3.223 -8.209 1.683 1.00 0.00 O ATOM 236 CB LEU A 15 -4.558 -5.232 1.331 1.00 0.00 C ATOM 237 CG LEU A 15 -5.980 -5.005 1.844 1.00 0.00 C ATOM 238 CD1 LEU A 15 -6.109 -3.581 2.388 1.00 0.00 C ATOM 239 CD2 LEU A 15 -6.971 -5.200 0.693 1.00 0.00 C ATOM 0 H LEU A 15 -2.898 -4.010 2.545 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.382 -6.450 3.122 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.091 -4.277 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.582 -5.814 0.410 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.196 -5.718 2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.124 -3.422 2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.402 -3.438 3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.893 -2.867 1.593 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.986 -5.039 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.752 -4.486 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.882 -6.214 0.304 1.00 0.00 H new ATOM 251 N LYS A 16 -1.708 -6.646 1.276 1.00 0.00 N ATOM 252 CA LYS A 16 -0.780 -7.617 0.640 1.00 0.00 C ATOM 253 C LYS A 16 -0.300 -8.607 1.691 1.00 0.00 C ATOM 254 O LYS A 16 -0.232 -9.797 1.460 1.00 0.00 O ATOM 255 CB LYS A 16 0.381 -6.774 0.124 1.00 0.00 C ATOM 256 CG LYS A 16 0.344 -6.723 -1.406 1.00 0.00 C ATOM 257 CD LYS A 16 1.656 -6.131 -1.929 1.00 0.00 C ATOM 258 CE LYS A 16 1.980 -6.735 -3.297 1.00 0.00 C ATOM 259 NZ LYS A 16 3.460 -6.618 -3.432 1.00 0.00 N ATOM 0 H LYS A 16 -1.368 -5.685 1.311 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.246 -8.189 -0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.320 -5.765 0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.328 -7.197 0.460 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.198 -7.725 -1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.499 -6.118 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.572 -5.047 -2.009 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.465 -6.337 -1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.660 -7.775 -3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.468 -6.199 -4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.757 -7.012 -4.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.735 -5.616 -3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.921 -7.144 -2.662 1.00 0.00 H new ATOM 273 N GLU A 17 0.013 -8.120 2.858 1.00 0.00 N ATOM 274 CA GLU A 17 0.462 -9.034 3.938 1.00 0.00 C ATOM 275 C GLU A 17 -0.706 -9.942 4.309 1.00 0.00 C ATOM 276 O GLU A 17 -0.611 -11.153 4.255 1.00 0.00 O ATOM 277 CB GLU A 17 0.838 -8.127 5.108 1.00 0.00 C ATOM 278 CG GLU A 17 1.431 -8.972 6.236 1.00 0.00 C ATOM 279 CD GLU A 17 2.508 -9.897 5.669 1.00 0.00 C ATOM 280 OE1 GLU A 17 3.229 -9.463 4.785 1.00 0.00 O ATOM 281 OE2 GLU A 17 2.593 -11.025 6.127 1.00 0.00 O ATOM 0 H GLU A 17 -0.023 -7.132 3.108 1.00 0.00 H new ATOM 0 HA GLU A 17 1.304 -9.663 3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.559 -7.377 4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.042 -7.591 5.464 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.859 -8.326 7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.648 -9.559 6.715 1.00 0.00 H new ATOM 288 N ALA A 18 -1.812 -9.352 4.670 1.00 0.00 N ATOM 289 CA ALA A 18 -3.017 -10.154 5.034 1.00 0.00 C ATOM 290 C ALA A 18 -3.144 -11.380 4.119 1.00 0.00 C ATOM 291 O ALA A 18 -2.958 -12.501 4.550 1.00 0.00 O ATOM 292 CB ALA A 18 -4.198 -9.207 4.822 1.00 0.00 C ATOM 0 H ALA A 18 -1.935 -8.341 4.729 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.967 -10.528 6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.126 -9.722 5.069 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.085 -8.335 5.466 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.226 -8.888 3.780 1.00 0.00 H new ATOM 298 N PHE A 19 -3.460 -11.188 2.860 1.00 0.00 N ATOM 299 CA PHE A 19 -3.590 -12.359 1.956 1.00 0.00 C ATOM 300 C PHE A 19 -2.395 -12.433 1.000 1.00 0.00 C ATOM 301 O PHE A 19 -1.384 -11.797 1.217 1.00 0.00 O ATOM 302 CB PHE A 19 -4.892 -12.137 1.185 1.00 0.00 C ATOM 303 CG PHE A 19 -4.927 -10.736 0.628 1.00 0.00 C ATOM 304 CD1 PHE A 19 -3.990 -10.339 -0.332 1.00 0.00 C ATOM 305 CD2 PHE A 19 -5.903 -9.835 1.069 1.00 0.00 C ATOM 306 CE1 PHE A 19 -4.028 -9.041 -0.851 1.00 0.00 C ATOM 307 CE2 PHE A 19 -5.941 -8.536 0.550 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.003 -8.139 -0.411 1.00 0.00 C ATOM 0 H PHE A 19 -3.631 -10.279 2.429 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.607 -13.299 2.507 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.973 -12.862 0.375 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.746 -12.297 1.843 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.237 -11.035 -0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.627 -10.142 1.810 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.304 -8.735 -1.592 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.693 -7.840 0.890 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.032 -7.137 -0.812 1.00 0.00 H new HETATM 318 N NH2 A 20 -2.465 -13.198 -0.056 1.00 0.00 N TER 321 NH2 A 20