USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 245 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -61:sc= 0.403! USER MOD Single : A 5 LYS NZ :NH3+ 138:sc= -0.102 (180deg=-0.818) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= -0.0964 (180deg=-0.705) USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= -0.079 (180deg=-0.55) USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= -0.0675 (180deg=-0.397) USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.0349 (180deg=-0.286) USER MOD Single : A 27 ASN : amide:sc=-0.00831 K(o=-0.0083,f=-1.1) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.500 6.887 3.464 1.00 0.00 N ATOM 2 CA GLY A 1 -23.326 6.643 2.578 1.00 0.00 C ATOM 3 C GLY A 1 -23.403 5.232 2.005 1.00 0.00 C ATOM 4 O GLY A 1 -23.619 4.266 2.736 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.446 7.850 3.854 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.377 6.785 2.914 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.497 6.197 4.242 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.309 7.374 1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.401 6.768 3.140 1.00 0.00 H new ATOM 10 N LEU A 2 -23.225 5.122 0.692 1.00 0.00 N ATOM 11 CA LEU A 2 -23.277 3.823 0.031 1.00 0.00 C ATOM 12 C LEU A 2 -21.967 3.068 0.233 1.00 0.00 C ATOM 13 O LEU A 2 -20.885 3.647 0.134 1.00 0.00 O ATOM 14 CB LEU A 2 -23.540 4.009 -1.468 1.00 0.00 C ATOM 15 CG LEU A 2 -24.122 2.716 -2.060 1.00 0.00 C ATOM 16 CD1 LEU A 2 -25.640 2.682 -1.850 1.00 0.00 C ATOM 17 CD2 LEU A 2 -23.821 2.659 -3.560 1.00 0.00 C ATOM 0 H LEU A 2 -23.045 5.910 0.069 1.00 0.00 H new ATOM 0 HA LEU A 2 -24.088 3.243 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.233 4.836 -1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.613 4.269 -1.979 1.00 0.00 H new ATOM 0 HG LEU A 2 -23.668 1.861 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -26.045 1.762 -2.272 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.861 2.719 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -26.095 3.540 -2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -24.234 1.742 -3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -24.272 3.519 -4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -22.742 2.675 -3.716 1.00 0.00 H new ATOM 29 N TRP A 3 -22.072 1.774 0.513 1.00 0.00 N ATOM 30 CA TRP A 3 -20.887 0.950 0.725 1.00 0.00 C ATOM 31 C TRP A 3 -20.219 0.624 -0.608 1.00 0.00 C ATOM 32 O TRP A 3 -18.996 0.693 -0.733 1.00 0.00 O ATOM 33 CB TRP A 3 -21.273 -0.349 1.437 1.00 0.00 C ATOM 34 CG TRP A 3 -21.612 -0.055 2.862 1.00 0.00 C ATOM 35 CD1 TRP A 3 -20.775 -0.226 3.911 1.00 0.00 C ATOM 36 CD2 TRP A 3 -22.859 0.457 3.415 1.00 0.00 C ATOM 37 NE1 TRP A 3 -21.428 0.149 5.071 1.00 0.00 N ATOM 38 CE2 TRP A 3 -22.716 0.577 4.818 1.00 0.00 C ATOM 39 CE3 TRP A 3 -24.090 0.826 2.841 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -23.756 1.045 5.622 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -25.138 1.298 3.648 1.00 0.00 C ATOM 42 CH2 TRP A 3 -24.970 1.407 5.036 1.00 0.00 C ATOM 0 H TRP A 3 -22.958 1.276 0.598 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.185 1.507 1.345 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -22.125 -0.811 0.937 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -20.450 -1.062 1.388 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -19.762 -0.595 3.852 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -21.009 0.114 6.000 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -24.230 0.746 1.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -23.623 1.127 6.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -26.078 1.579 3.197 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -25.780 1.771 5.651 1.00 0.00 H new ATOM 53 N SER A 4 -21.030 0.271 -1.600 1.00 0.00 N ATOM 54 CA SER A 4 -20.506 -0.062 -2.919 1.00 0.00 C ATOM 55 C SER A 4 -19.567 -1.261 -2.836 1.00 0.00 C ATOM 56 O SER A 4 -19.831 -2.219 -2.110 1.00 0.00 O ATOM 57 CB SER A 4 -19.758 1.139 -3.500 1.00 0.00 C ATOM 58 OG SER A 4 -18.418 1.132 -3.025 1.00 0.00 O ATOM 0 H SER A 4 -22.045 0.208 -1.517 1.00 0.00 H new ATOM 0 HA SER A 4 -21.343 -0.317 -3.569 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.770 1.098 -4.589 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.254 2.066 -3.211 1.00 0.00 H new ATOM 0 HG SER A 4 -18.417 1.203 -2.048 1.00 0.00 H new ATOM 64 N LYS A 5 -18.470 -1.199 -3.584 1.00 0.00 N ATOM 65 CA LYS A 5 -17.493 -2.285 -3.590 1.00 0.00 C ATOM 66 C LYS A 5 -16.270 -1.907 -2.761 1.00 0.00 C ATOM 67 O LYS A 5 -15.151 -1.861 -3.272 1.00 0.00 O ATOM 68 CB LYS A 5 -17.065 -2.588 -5.027 1.00 0.00 C ATOM 69 CG LYS A 5 -18.308 -2.752 -5.904 1.00 0.00 C ATOM 70 CD LYS A 5 -17.902 -3.294 -7.275 1.00 0.00 C ATOM 71 CE LYS A 5 -19.119 -3.308 -8.200 1.00 0.00 C ATOM 72 NZ LYS A 5 -19.621 -1.916 -8.381 1.00 0.00 N ATOM 0 H LYS A 5 -18.235 -0.414 -4.191 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.954 -3.171 -3.153 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -16.440 -1.781 -5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -16.464 -3.497 -5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -19.014 -3.432 -5.428 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -18.815 -1.794 -6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.114 -2.675 -7.703 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.497 -4.301 -7.174 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.851 -3.738 -9.165 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.903 -3.937 -7.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.873 -1.765 -9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -20.461 -1.770 -7.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.880 -1.241 -8.105 1.00 0.00 H new ATOM 86 N ILE A 6 -16.492 -1.639 -1.478 1.00 0.00 N ATOM 87 CA ILE A 6 -15.401 -1.266 -0.584 1.00 0.00 C ATOM 88 C ILE A 6 -14.397 -2.408 -0.459 1.00 0.00 C ATOM 89 O ILE A 6 -13.285 -2.218 0.032 1.00 0.00 O ATOM 90 CB ILE A 6 -15.956 -0.916 0.798 1.00 0.00 C ATOM 91 CG1 ILE A 6 -14.800 -0.576 1.742 1.00 0.00 C ATOM 92 CG2 ILE A 6 -16.732 -2.110 1.355 1.00 0.00 C ATOM 93 CD1 ILE A 6 -15.348 0.110 2.994 1.00 0.00 C ATOM 0 H ILE A 6 -17.411 -1.673 -1.036 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.894 -0.396 -1.002 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.622 -0.057 0.713 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.263 -1.483 2.017 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.086 0.077 1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -17.127 -1.860 2.340 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -17.556 -2.353 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -16.067 -2.969 1.439 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.525 0.352 3.666 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.866 1.026 2.710 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.045 -0.559 3.500 1.00 0.00 H new ATOM 105 N LYS A 7 -14.798 -3.593 -0.908 1.00 0.00 N ATOM 106 CA LYS A 7 -13.925 -4.760 -0.842 1.00 0.00 C ATOM 107 C LYS A 7 -12.669 -4.539 -1.680 1.00 0.00 C ATOM 108 O LYS A 7 -11.626 -4.143 -1.160 1.00 0.00 O ATOM 109 CB LYS A 7 -14.667 -5.997 -1.348 1.00 0.00 C ATOM 110 CG LYS A 7 -15.733 -6.406 -0.329 1.00 0.00 C ATOM 111 CD LYS A 7 -16.702 -7.401 -0.972 1.00 0.00 C ATOM 112 CE LYS A 7 -15.923 -8.606 -1.507 1.00 0.00 C ATOM 113 NZ LYS A 7 -16.860 -9.743 -1.730 1.00 0.00 N ATOM 0 H LYS A 7 -15.715 -3.770 -1.319 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.632 -4.912 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -15.132 -5.787 -2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.965 -6.816 -1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -15.262 -6.855 0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.276 -5.527 0.018 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.441 -7.729 -0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -17.248 -6.919 -1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.423 -8.345 -2.440 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.146 -8.894 -0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.332 -10.562 -2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.318 -9.997 -0.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -17.585 -9.465 -2.421 1.00 0.00 H new ATOM 127 N ALA A 8 -12.778 -4.800 -2.978 1.00 0.00 N ATOM 128 CA ALA A 8 -11.644 -4.629 -3.880 1.00 0.00 C ATOM 129 C ALA A 8 -10.987 -3.275 -3.665 1.00 0.00 C ATOM 130 O ALA A 8 -9.781 -3.115 -3.852 1.00 0.00 O ATOM 131 CB ALA A 8 -12.110 -4.747 -5.331 1.00 0.00 C ATOM 0 H ALA A 8 -13.633 -5.128 -3.427 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.915 -5.410 -3.667 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.258 -4.618 -5.998 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.552 -5.730 -5.492 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.853 -3.977 -5.538 1.00 0.00 H new ATOM 137 N ALA A 9 -11.795 -2.305 -3.272 1.00 0.00 N ATOM 138 CA ALA A 9 -11.301 -0.955 -3.029 1.00 0.00 C ATOM 139 C ALA A 9 -10.053 -0.988 -2.152 1.00 0.00 C ATOM 140 O ALA A 9 -9.075 -0.289 -2.420 1.00 0.00 O ATOM 141 CB ALA A 9 -12.384 -0.117 -2.345 1.00 0.00 C ATOM 0 H ALA A 9 -12.796 -2.424 -3.114 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.045 -0.506 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.007 0.890 -2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.264 -0.067 -2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.653 -0.577 -1.394 1.00 0.00 H new ATOM 147 N GLY A 10 -10.093 -1.803 -1.102 1.00 0.00 N ATOM 148 CA GLY A 10 -8.957 -1.915 -0.193 1.00 0.00 C ATOM 149 C GLY A 10 -7.681 -2.247 -0.955 1.00 0.00 C ATOM 150 O GLY A 10 -6.731 -1.465 -0.960 1.00 0.00 O ATOM 0 H GLY A 10 -10.891 -2.390 -0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.828 -0.979 0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.154 -2.689 0.548 1.00 0.00 H new ATOM 154 N LYS A 11 -7.663 -3.409 -1.602 1.00 0.00 N ATOM 155 CA LYS A 11 -6.493 -3.819 -2.366 1.00 0.00 C ATOM 156 C LYS A 11 -5.987 -2.654 -3.205 1.00 0.00 C ATOM 157 O LYS A 11 -4.782 -2.462 -3.364 1.00 0.00 O ATOM 158 CB LYS A 11 -6.846 -4.997 -3.276 1.00 0.00 C ATOM 159 CG LYS A 11 -5.561 -5.628 -3.820 1.00 0.00 C ATOM 160 CD LYS A 11 -5.894 -6.554 -4.998 1.00 0.00 C ATOM 161 CE LYS A 11 -5.882 -5.756 -6.304 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.487 -5.328 -6.612 1.00 0.00 N ATOM 0 H LYS A 11 -8.436 -4.075 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.710 -4.128 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.421 -5.739 -2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.474 -4.658 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.871 -4.849 -4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.060 -6.192 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.169 -7.366 -5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.873 -7.010 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.275 -6.365 -7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.530 -4.884 -6.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.369 -5.243 -7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.299 -4.408 -6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.818 -6.034 -6.245 1.00 0.00 H new ATOM 176 N GLU A 12 -6.923 -1.871 -3.731 1.00 0.00 N ATOM 177 CA GLU A 12 -6.574 -0.717 -4.543 1.00 0.00 C ATOM 178 C GLU A 12 -6.154 0.444 -3.648 1.00 0.00 C ATOM 179 O GLU A 12 -5.400 1.322 -4.066 1.00 0.00 O ATOM 180 CB GLU A 12 -7.770 -0.301 -5.402 1.00 0.00 C ATOM 181 CG GLU A 12 -8.182 -1.466 -6.302 1.00 0.00 C ATOM 182 CD GLU A 12 -7.099 -1.728 -7.345 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.306 -0.833 -7.583 1.00 0.00 O ATOM 184 OE2 GLU A 12 -7.080 -2.819 -7.889 1.00 0.00 O ATOM 0 H GLU A 12 -7.925 -2.016 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.742 -0.984 -5.194 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.604 -0.007 -4.765 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.511 0.567 -6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.344 -2.361 -5.701 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.127 -1.238 -6.796 1.00 0.00 H new ATOM 191 N ALA A 13 -6.644 0.437 -2.412 1.00 0.00 N ATOM 192 CA ALA A 13 -6.308 1.491 -1.464 1.00 0.00 C ATOM 193 C ALA A 13 -4.988 1.175 -0.770 1.00 0.00 C ATOM 194 O ALA A 13 -4.316 2.069 -0.255 1.00 0.00 O ATOM 195 CB ALA A 13 -7.418 1.631 -0.420 1.00 0.00 C ATOM 0 H ALA A 13 -7.270 -0.281 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.207 2.430 -2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.158 2.421 0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.355 1.882 -0.917 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.533 0.690 0.117 1.00 0.00 H new ATOM 201 N ALA A 14 -4.623 -0.105 -0.760 1.00 0.00 N ATOM 202 CA ALA A 14 -3.381 -0.533 -0.125 1.00 0.00 C ATOM 203 C ALA A 14 -2.238 -0.555 -1.136 1.00 0.00 C ATOM 204 O ALA A 14 -1.070 -0.655 -0.762 1.00 0.00 O ATOM 205 CB ALA A 14 -3.557 -1.928 0.477 1.00 0.00 C ATOM 0 H ALA A 14 -5.166 -0.859 -1.182 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.137 0.177 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.626 -2.241 0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.352 -1.905 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.819 -2.634 -0.311 1.00 0.00 H new ATOM 211 N LYS A 15 -2.581 -0.464 -2.418 1.00 0.00 N ATOM 212 CA LYS A 15 -1.567 -0.478 -3.467 1.00 0.00 C ATOM 213 C LYS A 15 -0.512 0.590 -3.202 1.00 0.00 C ATOM 214 O LYS A 15 0.685 0.320 -3.277 1.00 0.00 O ATOM 215 CB LYS A 15 -2.219 -0.256 -4.839 1.00 0.00 C ATOM 216 CG LYS A 15 -2.524 1.232 -5.048 1.00 0.00 C ATOM 217 CD LYS A 15 -3.371 1.405 -6.311 1.00 0.00 C ATOM 218 CE LYS A 15 -3.427 2.886 -6.688 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.088 3.328 -7.167 1.00 0.00 N ATOM 0 H LYS A 15 -3.541 -0.381 -2.752 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.079 -1.453 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.555 -0.612 -5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.139 -0.836 -4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.055 1.631 -4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.595 1.795 -5.140 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.944 0.826 -7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.378 1.023 -6.142 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.174 3.046 -7.465 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.731 3.480 -5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.195 4.168 -7.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.487 3.562 -6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.645 2.563 -7.715 1.00 0.00 H new ATOM 233 N ALA A 16 -0.957 1.800 -2.873 1.00 0.00 N ATOM 234 CA ALA A 16 -0.027 2.882 -2.584 1.00 0.00 C ATOM 235 C ALA A 16 1.033 2.380 -1.628 1.00 0.00 C ATOM 236 O ALA A 16 2.227 2.387 -1.929 1.00 0.00 O ATOM 237 CB ALA A 16 -0.773 4.050 -1.940 1.00 0.00 C ATOM 0 H ALA A 16 -1.943 2.052 -2.801 1.00 0.00 H new ATOM 0 HA ALA A 16 0.436 3.219 -3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.071 4.856 -1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.543 4.410 -2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.237 3.718 -1.012 1.00 0.00 H new ATOM 243 N ALA A 17 0.570 1.922 -0.479 1.00 0.00 N ATOM 244 CA ALA A 17 1.462 1.379 0.535 1.00 0.00 C ATOM 245 C ALA A 17 2.419 0.390 -0.106 1.00 0.00 C ATOM 246 O ALA A 17 3.638 0.527 -0.016 1.00 0.00 O ATOM 247 CB ALA A 17 0.649 0.664 1.612 1.00 0.00 C ATOM 0 H ALA A 17 -0.417 1.914 -0.223 1.00 0.00 H new ATOM 0 HA ALA A 17 2.025 2.195 0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.322 0.260 2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.038 1.370 2.078 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.081 -0.149 1.160 1.00 0.00 H new ATOM 253 N ALA A 18 1.834 -0.603 -0.755 1.00 0.00 N ATOM 254 CA ALA A 18 2.600 -1.644 -1.436 1.00 0.00 C ATOM 255 C ALA A 18 3.915 -1.088 -1.980 1.00 0.00 C ATOM 256 O ALA A 18 4.994 -1.486 -1.541 1.00 0.00 O ATOM 257 CB ALA A 18 1.768 -2.230 -2.582 1.00 0.00 C ATOM 0 H ALA A 18 0.823 -0.714 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 18 2.833 -2.428 -0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.342 -3.006 -3.088 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.850 -2.660 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.520 -1.441 -3.292 1.00 0.00 H new ATOM 263 N LYS A 19 3.822 -0.164 -2.934 1.00 0.00 N ATOM 264 CA LYS A 19 5.018 0.433 -3.515 1.00 0.00 C ATOM 265 C LYS A 19 5.664 1.390 -2.521 1.00 0.00 C ATOM 266 O LYS A 19 6.805 1.194 -2.103 1.00 0.00 O ATOM 267 CB LYS A 19 4.676 1.198 -4.806 1.00 0.00 C ATOM 268 CG LYS A 19 3.472 0.554 -5.513 1.00 0.00 C ATOM 269 CD LYS A 19 2.210 1.388 -5.255 1.00 0.00 C ATOM 270 CE LYS A 19 2.163 2.567 -6.230 1.00 0.00 C ATOM 271 NZ LYS A 19 1.831 2.071 -7.595 1.00 0.00 N ATOM 0 H LYS A 19 2.942 0.183 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 19 5.714 -0.372 -3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.453 2.238 -4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.538 1.200 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.661 0.486 -6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.327 -0.463 -5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.322 0.768 -5.376 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.207 1.753 -4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.418 3.293 -5.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.124 3.081 -6.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.407 2.841 -8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.698 1.742 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.156 1.283 -7.523 1.00 0.00 H new ATOM 285 N ALA A 20 4.923 2.429 -2.150 1.00 0.00 N ATOM 286 CA ALA A 20 5.424 3.420 -1.204 1.00 0.00 C ATOM 287 C ALA A 20 6.161 2.747 -0.050 1.00 0.00 C ATOM 288 O ALA A 20 6.973 3.374 0.630 1.00 0.00 O ATOM 289 CB ALA A 20 4.262 4.251 -0.654 1.00 0.00 C ATOM 0 H ALA A 20 3.977 2.606 -2.488 1.00 0.00 H new ATOM 0 HA ALA A 20 6.122 4.071 -1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.644 4.989 0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.759 4.761 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.554 3.596 -0.146 1.00 0.00 H new ATOM 295 N ALA A 21 5.871 1.469 0.168 1.00 0.00 N ATOM 296 CA ALA A 21 6.512 0.723 1.245 1.00 0.00 C ATOM 297 C ALA A 21 7.919 0.297 0.840 1.00 0.00 C ATOM 298 O ALA A 21 8.907 0.758 1.412 1.00 0.00 O ATOM 299 CB ALA A 21 5.684 -0.516 1.588 1.00 0.00 C ATOM 0 H ALA A 21 5.201 0.931 -0.382 1.00 0.00 H new ATOM 0 HA ALA A 21 6.577 1.371 2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.170 -1.067 2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.688 -0.211 1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.603 -1.155 0.708 1.00 0.00 H new ATOM 305 N GLY A 22 8.003 -0.586 -0.149 1.00 0.00 N ATOM 306 CA GLY A 22 9.294 -1.069 -0.623 1.00 0.00 C ATOM 307 C GLY A 22 10.286 0.080 -0.759 1.00 0.00 C ATOM 308 O GLY A 22 11.439 -0.029 -0.342 1.00 0.00 O ATOM 0 H GLY A 22 7.197 -0.980 -0.635 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.686 -1.813 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.171 -1.565 -1.586 1.00 0.00 H new ATOM 312 N LYS A 23 9.829 1.183 -1.340 1.00 0.00 N ATOM 313 CA LYS A 23 10.684 2.350 -1.521 1.00 0.00 C ATOM 314 C LYS A 23 11.417 2.674 -0.222 1.00 0.00 C ATOM 315 O LYS A 23 12.633 2.507 -0.126 1.00 0.00 O ATOM 316 CB LYS A 23 9.839 3.552 -1.957 1.00 0.00 C ATOM 317 CG LYS A 23 10.710 4.546 -2.733 1.00 0.00 C ATOM 318 CD LYS A 23 11.882 4.997 -1.858 1.00 0.00 C ATOM 319 CE LYS A 23 12.481 6.285 -2.426 1.00 0.00 C ATOM 320 NZ LYS A 23 11.569 7.427 -2.137 1.00 0.00 N ATOM 0 H LYS A 23 8.878 1.294 -1.692 1.00 0.00 H new ATOM 0 HA LYS A 23 11.420 2.130 -2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.009 3.218 -2.580 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.405 4.039 -1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.083 4.082 -3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.115 5.408 -3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.543 5.162 -0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.642 4.217 -1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.461 6.468 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.628 6.187 -3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.105 8.317 -2.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.809 7.452 -2.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.155 7.310 -1.190 1.00 0.00 H new ATOM 334 N ALA A 24 10.668 3.138 0.771 1.00 0.00 N ATOM 335 CA ALA A 24 11.256 3.485 2.061 1.00 0.00 C ATOM 336 C ALA A 24 11.959 2.275 2.670 1.00 0.00 C ATOM 337 O ALA A 24 12.847 2.421 3.511 1.00 0.00 O ATOM 338 CB ALA A 24 10.167 3.979 3.015 1.00 0.00 C ATOM 0 H ALA A 24 9.660 3.282 0.710 1.00 0.00 H new ATOM 0 HA ALA A 24 11.988 4.277 1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.614 4.236 3.975 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.685 4.860 2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.425 3.193 3.159 1.00 0.00 H new ATOM 344 N ALA A 25 11.557 1.083 2.241 1.00 0.00 N ATOM 345 CA ALA A 25 12.157 -0.143 2.753 1.00 0.00 C ATOM 346 C ALA A 25 13.592 -0.281 2.254 1.00 0.00 C ATOM 347 O ALA A 25 14.498 -0.613 3.019 1.00 0.00 O ATOM 348 CB ALA A 25 11.336 -1.356 2.304 1.00 0.00 C ATOM 0 H ALA A 25 10.824 0.940 1.546 1.00 0.00 H new ATOM 0 HA ALA A 25 12.165 -0.097 3.842 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.792 -2.267 2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.319 -1.268 2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.312 -1.396 1.215 1.00 0.00 H new ATOM 354 N LEU A 26 13.791 -0.020 0.965 1.00 0.00 N ATOM 355 CA LEU A 26 15.120 -0.116 0.373 1.00 0.00 C ATOM 356 C LEU A 26 16.015 1.006 0.888 1.00 0.00 C ATOM 357 O LEU A 26 17.211 0.811 1.105 1.00 0.00 O ATOM 358 CB LEU A 26 15.020 -0.030 -1.153 1.00 0.00 C ATOM 359 CG LEU A 26 16.344 -0.465 -1.785 1.00 0.00 C ATOM 360 CD1 LEU A 26 16.283 -1.951 -2.149 1.00 0.00 C ATOM 361 CD2 LEU A 26 16.607 0.355 -3.052 1.00 0.00 C ATOM 0 H LEU A 26 13.055 0.257 0.316 1.00 0.00 H new ATOM 0 HA LEU A 26 15.556 -1.075 0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.210 -0.666 -1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.781 0.990 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 26 17.149 -0.299 -1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 26 17.228 -2.255 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.104 -2.539 -1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.473 -2.119 -2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 26 17.551 0.042 -3.499 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.798 0.194 -3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.660 1.413 -2.796 1.00 0.00 H new ATOM 373 N ASN A 27 15.427 2.183 1.081 1.00 0.00 N ATOM 374 CA ASN A 27 16.180 3.330 1.571 1.00 0.00 C ATOM 375 C ASN A 27 16.925 2.974 2.853 1.00 0.00 C ATOM 376 O ASN A 27 17.982 3.533 3.144 1.00 0.00 O ATOM 377 CB ASN A 27 15.233 4.502 1.837 1.00 0.00 C ATOM 378 CG ASN A 27 16.033 5.751 2.188 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.125 5.959 1.658 1.00 0.00 O ATOM 380 ND2 ASN A 27 15.552 6.601 3.054 1.00 0.00 N ATOM 0 H ASN A 27 14.439 2.366 0.907 1.00 0.00 H new ATOM 0 HA ASN A 27 16.906 3.616 0.810 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.618 4.690 0.957 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.554 4.254 2.653 1.00 0.00 H new ATOM 0 HD21 ASN A 27 16.081 7.440 3.293 1.00 0.00 H new ATOM 0 HD22 ASN A 27 14.647 6.426 3.492 1.00 0.00 H new ATOM 387 N ALA A 28 16.368 2.037 3.614 1.00 0.00 N ATOM 388 CA ALA A 28 16.991 1.612 4.862 1.00 0.00 C ATOM 389 C ALA A 28 18.464 1.285 4.637 1.00 0.00 C ATOM 390 O ALA A 28 19.306 1.539 5.498 1.00 0.00 O ATOM 391 CB ALA A 28 16.271 0.381 5.414 1.00 0.00 C ATOM 0 H ALA A 28 15.494 1.561 3.391 1.00 0.00 H new ATOM 0 HA ALA A 28 16.915 2.427 5.582 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.743 0.071 6.346 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.225 0.624 5.601 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.331 -0.431 4.689 1.00 0.00 H new ATOM 397 N VAL A 29 18.766 0.720 3.472 1.00 0.00 N ATOM 398 CA VAL A 29 20.140 0.363 3.142 1.00 0.00 C ATOM 399 C VAL A 29 21.048 1.584 3.243 1.00 0.00 C ATOM 400 O VAL A 29 22.132 1.517 3.822 1.00 0.00 O ATOM 401 CB VAL A 29 20.203 -0.206 1.723 1.00 0.00 C ATOM 402 CG1 VAL A 29 21.653 -0.555 1.378 1.00 0.00 C ATOM 403 CG2 VAL A 29 19.344 -1.469 1.642 1.00 0.00 C ATOM 0 H VAL A 29 18.083 0.501 2.746 1.00 0.00 H new ATOM 0 HA VAL A 29 20.482 -0.390 3.852 1.00 0.00 H new ATOM 0 HB VAL A 29 19.828 0.535 1.017 1.00 0.00 H new ATOM 0 HG11 VAL A 29 21.699 -0.960 0.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.267 0.343 1.437 1.00 0.00 H new ATOM 0 HG13 VAL A 29 22.027 -1.297 2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 29 19.388 -1.875 0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.719 -2.210 2.348 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.311 -1.223 1.889 1.00 0.00 H new ATOM 413 N SER A 30 20.595 2.699 2.679 1.00 0.00 N ATOM 414 CA SER A 30 21.376 3.931 2.713 1.00 0.00 C ATOM 415 C SER A 30 21.703 4.317 4.153 1.00 0.00 C ATOM 416 O SER A 30 22.842 4.661 4.470 1.00 0.00 O ATOM 417 CB SER A 30 20.596 5.064 2.046 1.00 0.00 C ATOM 418 OG SER A 30 20.383 4.743 0.677 1.00 0.00 O ATOM 0 H SER A 30 19.699 2.776 2.197 1.00 0.00 H new ATOM 0 HA SER A 30 22.307 3.763 2.171 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.641 5.210 2.550 1.00 0.00 H new ATOM 0 HB3 SER A 30 21.148 6.000 2.131 1.00 0.00 H new ATOM 0 HG SER A 30 19.882 5.466 0.246 1.00 0.00 H new ATOM 424 N GLU A 31 20.697 4.256 5.019 1.00 0.00 N ATOM 425 CA GLU A 31 20.891 4.601 6.422 1.00 0.00 C ATOM 426 C GLU A 31 21.956 3.707 7.049 1.00 0.00 C ATOM 427 O GLU A 31 22.766 4.162 7.857 1.00 0.00 O ATOM 428 CB GLU A 31 19.575 4.442 7.186 1.00 0.00 C ATOM 429 CG GLU A 31 19.719 5.050 8.583 1.00 0.00 C ATOM 430 CD GLU A 31 18.388 4.977 9.323 1.00 0.00 C ATOM 431 OE1 GLU A 31 17.402 4.625 8.696 1.00 0.00 O ATOM 432 OE2 GLU A 31 18.374 5.273 10.507 1.00 0.00 O ATOM 0 H GLU A 31 19.747 3.974 4.777 1.00 0.00 H new ATOM 0 HA GLU A 31 21.221 5.638 6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.767 4.934 6.645 1.00 0.00 H new ATOM 0 HB3 GLU A 31 19.312 3.387 7.262 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.486 4.516 9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 31 20.045 6.087 8.505 1.00 0.00 H new ATOM 439 N ALA A 32 21.949 2.432 6.671 1.00 0.00 N ATOM 440 CA ALA A 32 22.918 1.482 7.202 1.00 0.00 C ATOM 441 C ALA A 32 24.339 1.904 6.835 1.00 0.00 C ATOM 442 O ALA A 32 24.743 3.038 7.087 1.00 0.00 O ATOM 443 CB ALA A 32 22.636 0.084 6.648 1.00 0.00 C ATOM 0 H ALA A 32 21.287 2.036 6.003 1.00 0.00 H new ATOM 0 HA ALA A 32 22.827 1.466 8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 32 23.365 -0.620 7.050 1.00 0.00 H new ATOM 0 HB2 ALA A 32 21.632 -0.227 6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.710 0.102 5.561 1.00 0.00 H new ATOM 449 N VAL A 33 25.090 0.984 6.237 1.00 0.00 N ATOM 450 CA VAL A 33 26.463 1.275 5.840 1.00 0.00 C ATOM 451 C VAL A 33 27.268 1.785 7.032 1.00 0.00 C ATOM 452 O VAL A 33 27.460 2.992 7.184 1.00 0.00 O ATOM 453 CB VAL A 33 26.475 2.323 4.727 1.00 0.00 C ATOM 454 CG1 VAL A 33 27.904 2.511 4.217 1.00 0.00 C ATOM 455 CG2 VAL A 33 25.580 1.854 3.578 1.00 0.00 C ATOM 0 H VAL A 33 24.775 0.039 6.018 1.00 0.00 H new ATOM 0 HA VAL A 33 26.919 0.355 5.475 1.00 0.00 H new ATOM 0 HB VAL A 33 26.102 3.271 5.116 1.00 0.00 H new ATOM 0 HG11 VAL A 33 27.912 3.258 3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 33 28.542 2.844 5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 33 28.279 1.564 3.828 1.00 0.00 H new ATOM 0 HG21 VAL A 33 25.587 2.600 2.783 1.00 0.00 H new ATOM 0 HG22 VAL A 33 25.953 0.906 3.190 1.00 0.00 H new ATOM 0 HG23 VAL A 33 24.561 1.721 3.941 1.00 0.00 H new HETATM 465 N NH2 A 34 27.753 0.933 7.891 1.00 0.00 N TER 468 NH2 A 34