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 Set 1.1: A 4 SER OG : rot 180:sc= 0.0162 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -157:sc= -0.194 (180deg=-1.05) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 161:sc= -0.204 (180deg=-0.852) USER MOD Single : A 11 LYS NZ :NH3+ -103:sc= -1.36 (180deg=-3.68!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0105 (180deg=-0.225) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.105) USER MOD Single : A 27 ASN : amide:sc= -1.2 K(o=-1.2,f=-3.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.747 4.199 -7.869 1.00 0.00 N ATOM 2 CA GLY A 1 -22.569 3.014 -6.982 1.00 0.00 C ATOM 3 C GLY A 1 -21.866 3.439 -5.699 1.00 0.00 C ATOM 4 O GLY A 1 -20.638 3.408 -5.613 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.227 3.908 -8.745 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.322 4.915 -7.381 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.817 4.602 -8.101 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.538 2.572 -6.749 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.985 2.249 -7.493 1.00 0.00 H new ATOM 10 N LEU A 2 -22.650 3.836 -4.702 1.00 0.00 N ATOM 11 CA LEU A 2 -22.091 4.265 -3.426 1.00 0.00 C ATOM 12 C LEU A 2 -21.731 3.057 -2.567 1.00 0.00 C ATOM 13 O LEU A 2 -22.357 2.002 -2.666 1.00 0.00 O ATOM 14 CB LEU A 2 -23.102 5.143 -2.682 1.00 0.00 C ATOM 15 CG LEU A 2 -23.077 6.561 -3.258 1.00 0.00 C ATOM 16 CD1 LEU A 2 -23.370 6.511 -4.759 1.00 0.00 C ATOM 17 CD2 LEU A 2 -24.141 7.411 -2.559 1.00 0.00 C ATOM 0 H LEU A 2 -23.668 3.869 -4.752 1.00 0.00 H new ATOM 0 HA LEU A 2 -21.186 4.840 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.102 4.720 -2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.863 5.168 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 2 -22.093 7.001 -3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -23.352 7.522 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -22.614 5.905 -5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -24.354 6.071 -4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -24.125 8.422 -2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -25.124 6.969 -2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -23.932 7.448 -1.490 1.00 0.00 H new ATOM 29 N TRP A 3 -20.718 3.220 -1.721 1.00 0.00 N ATOM 30 CA TRP A 3 -20.282 2.138 -0.846 1.00 0.00 C ATOM 31 C TRP A 3 -20.200 0.824 -1.616 1.00 0.00 C ATOM 32 O TRP A 3 -20.776 -0.184 -1.205 1.00 0.00 O ATOM 33 CB TRP A 3 -21.256 1.988 0.324 1.00 0.00 C ATOM 34 CG TRP A 3 -20.655 1.096 1.362 1.00 0.00 C ATOM 35 CD1 TRP A 3 -19.493 1.333 2.011 1.00 0.00 C ATOM 36 CD2 TRP A 3 -21.164 -0.167 1.881 1.00 0.00 C ATOM 37 NE1 TRP A 3 -19.256 0.297 2.897 1.00 0.00 N ATOM 38 CE2 TRP A 3 -20.257 -0.652 2.853 1.00 0.00 C ATOM 39 CE3 TRP A 3 -22.313 -0.931 1.607 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -20.481 -1.852 3.529 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -22.541 -2.140 2.284 1.00 0.00 C ATOM 42 CH2 TRP A 3 -21.628 -2.600 3.243 1.00 0.00 C ATOM 0 H TRP A 3 -20.187 4.085 -1.623 1.00 0.00 H new ATOM 0 HA TRP A 3 -19.291 2.383 -0.464 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.478 2.965 0.753 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -22.200 1.571 -0.026 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -18.854 2.191 1.862 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -18.441 0.241 3.508 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -23.024 -0.586 0.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -19.774 -2.201 4.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -23.426 -2.719 2.064 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -21.810 -3.530 3.760 1.00 0.00 H new ATOM 53 N SER A 4 -19.479 0.840 -2.733 1.00 0.00 N ATOM 54 CA SER A 4 -19.328 -0.358 -3.550 1.00 0.00 C ATOM 55 C SER A 4 -18.295 -1.298 -2.935 1.00 0.00 C ATOM 56 O SER A 4 -17.096 -1.151 -3.171 1.00 0.00 O ATOM 57 CB SER A 4 -18.894 0.026 -4.964 1.00 0.00 C ATOM 58 OG SER A 4 -19.039 -1.098 -5.822 1.00 0.00 O ATOM 0 H SER A 4 -18.994 1.663 -3.091 1.00 0.00 H new ATOM 0 HA SER A 4 -20.289 -0.870 -3.593 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.498 0.857 -5.329 1.00 0.00 H new ATOM 0 HB3 SER A 4 -17.857 0.363 -4.960 1.00 0.00 H new ATOM 0 HG SER A 4 -18.763 -0.854 -6.730 1.00 0.00 H new ATOM 64 N LYS A 5 -18.774 -2.258 -2.146 1.00 0.00 N ATOM 65 CA LYS A 5 -17.892 -3.225 -1.491 1.00 0.00 C ATOM 66 C LYS A 5 -16.535 -2.603 -1.173 1.00 0.00 C ATOM 67 O LYS A 5 -15.504 -3.044 -1.682 1.00 0.00 O ATOM 68 CB LYS A 5 -17.700 -4.455 -2.386 1.00 0.00 C ATOM 69 CG LYS A 5 -17.381 -4.010 -3.814 1.00 0.00 C ATOM 70 CD LYS A 5 -17.014 -5.233 -4.659 1.00 0.00 C ATOM 71 CE LYS A 5 -16.847 -4.813 -6.119 1.00 0.00 C ATOM 72 NZ LYS A 5 -18.112 -4.193 -6.606 1.00 0.00 N ATOM 0 H LYS A 5 -19.765 -2.388 -1.944 1.00 0.00 H new ATOM 0 HA LYS A 5 -18.360 -3.528 -0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -16.892 -5.075 -1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -18.602 -5.066 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.241 -3.499 -4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.556 -3.297 -3.809 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.090 -5.679 -4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.791 -5.993 -4.575 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.023 -4.106 -6.213 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.595 -5.679 -6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -18.156 -4.262 -7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.925 -4.691 -6.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.139 -3.192 -6.325 1.00 0.00 H new ATOM 86 N ILE A 6 -16.544 -1.576 -0.329 1.00 0.00 N ATOM 87 CA ILE A 6 -15.309 -0.898 0.050 1.00 0.00 C ATOM 88 C ILE A 6 -14.260 -1.907 0.506 1.00 0.00 C ATOM 89 O ILE A 6 -13.066 -1.612 0.520 1.00 0.00 O ATOM 90 CB ILE A 6 -15.587 0.097 1.178 1.00 0.00 C ATOM 91 CG1 ILE A 6 -14.319 0.902 1.470 1.00 0.00 C ATOM 92 CG2 ILE A 6 -16.010 -0.662 2.437 1.00 0.00 C ATOM 93 CD1 ILE A 6 -14.635 2.003 2.484 1.00 0.00 C ATOM 0 H ILE A 6 -17.387 -1.197 0.103 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.927 -0.365 -0.821 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.387 0.773 0.877 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.541 0.246 1.860 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.934 1.341 0.549 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -16.208 0.048 3.240 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -16.913 -1.236 2.229 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.211 -1.339 2.739 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.732 2.576 2.692 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.399 2.665 2.076 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.000 1.553 3.407 1.00 0.00 H new ATOM 105 N LYS A 7 -14.715 -3.100 0.877 1.00 0.00 N ATOM 106 CA LYS A 7 -13.805 -4.144 1.332 1.00 0.00 C ATOM 107 C LYS A 7 -12.665 -4.335 0.335 1.00 0.00 C ATOM 108 O LYS A 7 -11.493 -4.228 0.692 1.00 0.00 O ATOM 109 CB LYS A 7 -14.564 -5.463 1.499 1.00 0.00 C ATOM 110 CG LYS A 7 -15.883 -5.203 2.230 1.00 0.00 C ATOM 111 CD LYS A 7 -16.473 -6.534 2.702 1.00 0.00 C ATOM 112 CE LYS A 7 -17.726 -6.268 3.538 1.00 0.00 C ATOM 113 NZ LYS A 7 -18.523 -5.177 2.910 1.00 0.00 N ATOM 0 H LYS A 7 -15.700 -3.366 0.872 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.387 -3.841 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.758 -5.909 0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.959 -6.175 2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -15.716 -4.544 3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.585 -4.696 1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -16.721 -7.159 1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.738 -7.081 3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -18.326 -7.175 3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.445 -5.989 4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -19.499 -5.209 3.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -18.098 -4.257 3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -18.529 -5.302 1.878 1.00 0.00 H new ATOM 127 N ALA A 8 -13.020 -4.618 -0.914 1.00 0.00 N ATOM 128 CA ALA A 8 -12.019 -4.825 -1.953 1.00 0.00 C ATOM 129 C ALA A 8 -11.223 -3.550 -2.191 1.00 0.00 C ATOM 130 O ALA A 8 -10.044 -3.593 -2.543 1.00 0.00 O ATOM 131 CB ALA A 8 -12.698 -5.252 -3.254 1.00 0.00 C ATOM 0 H ALA A 8 -13.986 -4.709 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.338 -5.610 -1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.943 -5.405 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.244 -6.181 -3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.392 -4.475 -3.574 1.00 0.00 H new ATOM 137 N ALA A 9 -11.880 -2.421 -1.997 1.00 0.00 N ATOM 138 CA ALA A 9 -11.240 -1.127 -2.190 1.00 0.00 C ATOM 139 C ALA A 9 -10.051 -0.971 -1.247 1.00 0.00 C ATOM 140 O ALA A 9 -9.021 -0.406 -1.619 1.00 0.00 O ATOM 141 CB ALA A 9 -12.245 -0.001 -1.940 1.00 0.00 C ATOM 0 H ALA A 9 -12.856 -2.371 -1.706 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.883 -1.071 -3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.756 0.962 -2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.078 -0.095 -2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.618 -0.066 -0.918 1.00 0.00 H new ATOM 147 N GLY A 10 -10.199 -1.473 -0.026 1.00 0.00 N ATOM 148 CA GLY A 10 -9.130 -1.381 0.961 1.00 0.00 C ATOM 149 C GLY A 10 -7.817 -1.891 0.384 1.00 0.00 C ATOM 150 O GLY A 10 -6.846 -1.143 0.272 1.00 0.00 O ATOM 0 H GLY A 10 -11.042 -1.944 0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.014 -0.346 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.394 -1.962 1.845 1.00 0.00 H new ATOM 154 N LYS A 11 -7.792 -3.167 0.012 1.00 0.00 N ATOM 155 CA LYS A 11 -6.588 -3.754 -0.559 1.00 0.00 C ATOM 156 C LYS A 11 -6.010 -2.821 -1.615 1.00 0.00 C ATOM 157 O LYS A 11 -4.794 -2.657 -1.717 1.00 0.00 O ATOM 158 CB LYS A 11 -6.914 -5.112 -1.189 1.00 0.00 C ATOM 159 CG LYS A 11 -7.094 -6.156 -0.085 1.00 0.00 C ATOM 160 CD LYS A 11 -7.552 -7.485 -0.700 1.00 0.00 C ATOM 161 CE LYS A 11 -9.026 -7.396 -1.119 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.117 -6.868 -2.510 1.00 0.00 N ATOM 0 H LYS A 11 -8.582 -3.807 0.095 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.854 -3.898 0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.822 -5.039 -1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.112 -5.414 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.156 -6.297 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.828 -5.808 0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.934 -7.725 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.419 -8.292 0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.491 -8.380 -1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.571 -6.745 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.401 -5.868 -2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.190 -6.953 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.823 -7.415 -3.043 1.00 0.00 H new ATOM 176 N GLU A 12 -6.895 -2.204 -2.391 1.00 0.00 N ATOM 177 CA GLU A 12 -6.470 -1.278 -3.426 1.00 0.00 C ATOM 178 C GLU A 12 -6.120 0.070 -2.810 1.00 0.00 C ATOM 179 O GLU A 12 -5.391 0.865 -3.404 1.00 0.00 O ATOM 180 CB GLU A 12 -7.584 -1.098 -4.460 1.00 0.00 C ATOM 181 CG GLU A 12 -7.960 -2.458 -5.049 1.00 0.00 C ATOM 182 CD GLU A 12 -9.068 -2.290 -6.083 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.227 -1.186 -6.577 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.741 -3.268 -6.365 1.00 0.00 O ATOM 0 H GLU A 12 -7.905 -2.330 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.587 -1.686 -3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.456 -0.638 -3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.254 -0.426 -5.252 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.086 -2.917 -5.511 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.290 -3.128 -4.256 1.00 0.00 H new ATOM 191 N ALA A 13 -6.640 0.322 -1.611 1.00 0.00 N ATOM 192 CA ALA A 13 -6.367 1.577 -0.921 1.00 0.00 C ATOM 193 C ALA A 13 -5.068 1.468 -0.128 1.00 0.00 C ATOM 194 O ALA A 13 -4.413 2.471 0.152 1.00 0.00 O ATOM 195 CB ALA A 13 -7.519 1.917 0.025 1.00 0.00 C ATOM 0 H ALA A 13 -7.247 -0.321 -1.102 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.267 2.369 -1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.305 2.856 0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.442 2.016 -0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.632 1.121 0.761 1.00 0.00 H new ATOM 201 N ALA A 14 -4.703 0.238 0.228 1.00 0.00 N ATOM 202 CA ALA A 14 -3.479 0.003 0.988 1.00 0.00 C ATOM 203 C ALA A 14 -2.292 -0.182 0.049 1.00 0.00 C ATOM 204 O ALA A 14 -1.138 -0.120 0.474 1.00 0.00 O ATOM 205 CB ALA A 14 -3.640 -1.243 1.860 1.00 0.00 C ATOM 0 H ALA A 14 -5.233 -0.604 0.004 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.294 0.870 1.622 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.723 -1.413 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.470 -1.099 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.841 -2.107 1.227 1.00 0.00 H new ATOM 211 N LYS A 15 -2.580 -0.410 -1.229 1.00 0.00 N ATOM 212 CA LYS A 15 -1.525 -0.604 -2.217 1.00 0.00 C ATOM 213 C LYS A 15 -0.551 0.569 -2.195 1.00 0.00 C ATOM 214 O LYS A 15 0.658 0.383 -2.333 1.00 0.00 O ATOM 215 CB LYS A 15 -2.133 -0.755 -3.617 1.00 0.00 C ATOM 216 CG LYS A 15 -2.545 0.617 -4.157 1.00 0.00 C ATOM 217 CD LYS A 15 -3.440 0.438 -5.387 1.00 0.00 C ATOM 218 CE LYS A 15 -2.626 -0.173 -6.530 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.356 0.017 -7.816 1.00 0.00 N ATOM 0 H LYS A 15 -3.528 -0.465 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.980 -1.514 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.410 -1.218 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.000 -1.415 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.076 1.178 -3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.660 1.196 -4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.285 -0.206 -5.144 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.851 1.400 -5.693 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.644 0.298 -6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.461 -1.235 -6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.804 -0.398 -8.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.283 -0.451 -7.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.491 1.033 -7.991 1.00 0.00 H new ATOM 233 N ALA A 16 -1.079 1.775 -2.005 1.00 0.00 N ATOM 234 CA ALA A 16 -0.236 2.961 -1.952 1.00 0.00 C ATOM 235 C ALA A 16 0.811 2.783 -0.870 1.00 0.00 C ATOM 236 O ALA A 16 2.012 2.760 -1.138 1.00 0.00 O ATOM 237 CB ALA A 16 -1.084 4.192 -1.641 1.00 0.00 C ATOM 0 H ALA A 16 -2.076 1.954 -1.887 1.00 0.00 H new ATOM 0 HA ALA A 16 0.250 3.099 -2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.445 5.074 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.836 4.322 -2.419 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.577 4.060 -0.678 1.00 0.00 H new ATOM 243 N ALA A 17 0.334 2.636 0.356 1.00 0.00 N ATOM 244 CA ALA A 17 1.220 2.433 1.494 1.00 0.00 C ATOM 245 C ALA A 17 2.229 1.348 1.167 1.00 0.00 C ATOM 246 O ALA A 17 3.438 1.548 1.263 1.00 0.00 O ATOM 247 CB ALA A 17 0.405 2.006 2.712 1.00 0.00 C ATOM 0 H ALA A 17 -0.659 2.653 0.589 1.00 0.00 H new ATOM 0 HA ALA A 17 1.740 3.366 1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.072 1.855 3.561 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.321 2.782 2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.118 1.075 2.492 1.00 0.00 H new ATOM 253 N ALA A 18 1.697 0.201 0.783 1.00 0.00 N ATOM 254 CA ALA A 18 2.514 -0.957 0.427 1.00 0.00 C ATOM 255 C ALA A 18 3.863 -0.527 -0.153 1.00 0.00 C ATOM 256 O ALA A 18 4.914 -0.941 0.332 1.00 0.00 O ATOM 257 CB ALA A 18 1.764 -1.819 -0.594 1.00 0.00 C ATOM 0 H ALA A 18 0.692 0.041 0.708 1.00 0.00 H new ATOM 0 HA ALA A 18 2.702 -1.534 1.332 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.374 -2.683 -0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.823 -2.159 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.561 -1.230 -1.488 1.00 0.00 H new ATOM 263 N LYS A 19 3.826 0.304 -1.193 1.00 0.00 N ATOM 264 CA LYS A 19 5.055 0.775 -1.820 1.00 0.00 C ATOM 265 C LYS A 19 5.681 1.888 -0.989 1.00 0.00 C ATOM 266 O LYS A 19 6.726 1.702 -0.366 1.00 0.00 O ATOM 267 CB LYS A 19 4.777 1.300 -3.237 1.00 0.00 C ATOM 268 CG LYS A 19 3.716 0.435 -3.940 1.00 0.00 C ATOM 269 CD LYS A 19 2.529 1.314 -4.342 1.00 0.00 C ATOM 270 CE LYS A 19 1.472 0.460 -5.045 1.00 0.00 C ATOM 271 NZ LYS A 19 1.972 0.058 -6.390 1.00 0.00 N ATOM 0 H LYS A 19 2.968 0.661 -1.614 1.00 0.00 H new ATOM 0 HA LYS A 19 5.744 -0.067 -1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.435 2.334 -3.186 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.699 1.297 -3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.145 -0.041 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.383 -0.363 -3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.100 1.788 -3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.863 2.114 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.249 -0.425 -4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.543 1.021 -5.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.180 -0.297 -6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.400 0.880 -6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.686 -0.691 -6.285 1.00 0.00 H new ATOM 285 N ALA A 20 5.031 3.048 -0.988 1.00 0.00 N ATOM 286 CA ALA A 20 5.525 4.195 -0.234 1.00 0.00 C ATOM 287 C ALA A 20 6.035 3.763 1.137 1.00 0.00 C ATOM 288 O ALA A 20 6.814 4.473 1.773 1.00 0.00 O ATOM 289 CB ALA A 20 4.409 5.227 -0.063 1.00 0.00 C ATOM 0 H ALA A 20 4.165 3.218 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 20 6.351 4.639 -0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.786 6.080 0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.069 5.561 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.576 4.776 0.475 1.00 0.00 H new ATOM 295 N ALA A 21 5.590 2.594 1.586 1.00 0.00 N ATOM 296 CA ALA A 21 6.007 2.074 2.885 1.00 0.00 C ATOM 297 C ALA A 21 7.328 1.324 2.758 1.00 0.00 C ATOM 298 O ALA A 21 8.355 1.763 3.278 1.00 0.00 O ATOM 299 CB ALA A 21 4.935 1.133 3.439 1.00 0.00 C ATOM 0 H ALA A 21 4.945 1.992 1.074 1.00 0.00 H new ATOM 0 HA ALA A 21 6.141 2.913 3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.253 0.749 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.998 1.677 3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.789 0.301 2.750 1.00 0.00 H new ATOM 305 N GLY A 22 7.296 0.190 2.065 1.00 0.00 N ATOM 306 CA GLY A 22 8.498 -0.612 1.875 1.00 0.00 C ATOM 307 C GLY A 22 9.618 0.225 1.268 1.00 0.00 C ATOM 308 O GLY A 22 10.763 0.166 1.715 1.00 0.00 O ATOM 0 H GLY A 22 6.457 -0.192 1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.822 -1.022 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.277 -1.458 1.224 1.00 0.00 H new ATOM 312 N LYS A 23 9.280 1.007 0.248 1.00 0.00 N ATOM 313 CA LYS A 23 10.268 1.855 -0.411 1.00 0.00 C ATOM 314 C LYS A 23 11.169 2.527 0.623 1.00 0.00 C ATOM 315 O LYS A 23 12.350 2.199 0.736 1.00 0.00 O ATOM 316 CB LYS A 23 9.555 2.920 -1.254 1.00 0.00 C ATOM 317 CG LYS A 23 10.464 3.366 -2.405 1.00 0.00 C ATOM 318 CD LYS A 23 11.776 3.917 -1.840 1.00 0.00 C ATOM 319 CE LYS A 23 12.480 4.757 -2.908 1.00 0.00 C ATOM 320 NZ LYS A 23 12.797 3.901 -4.085 1.00 0.00 N ATOM 0 H LYS A 23 8.338 1.072 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 23 10.887 1.235 -1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.622 2.519 -1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.295 3.776 -0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.667 2.525 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.964 4.129 -3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.577 4.525 -0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.421 3.097 -1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.843 5.588 -3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.395 5.188 -2.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.474 4.395 -4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.214 3.005 -3.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.925 3.704 -4.616 1.00 0.00 H new ATOM 334 N ALA A 24 10.603 3.468 1.371 1.00 0.00 N ATOM 335 CA ALA A 24 11.365 4.180 2.392 1.00 0.00 C ATOM 336 C ALA A 24 11.954 3.205 3.406 1.00 0.00 C ATOM 337 O ALA A 24 12.923 3.523 4.095 1.00 0.00 O ATOM 338 CB ALA A 24 10.461 5.182 3.113 1.00 0.00 C ATOM 0 H ALA A 24 9.627 3.754 1.291 1.00 0.00 H new ATOM 0 HA ALA A 24 12.181 4.710 1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.037 5.710 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.067 5.900 2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.635 4.652 3.586 1.00 0.00 H new ATOM 344 N ALA A 25 11.364 2.017 3.495 1.00 0.00 N ATOM 345 CA ALA A 25 11.845 1.008 4.433 1.00 0.00 C ATOM 346 C ALA A 25 13.172 0.424 3.957 1.00 0.00 C ATOM 347 O ALA A 25 14.174 0.476 4.669 1.00 0.00 O ATOM 348 CB ALA A 25 10.808 -0.111 4.577 1.00 0.00 C ATOM 0 H ALA A 25 10.560 1.731 2.936 1.00 0.00 H new ATOM 0 HA ALA A 25 11.999 1.483 5.402 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.176 -0.860 5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.872 0.306 4.948 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.638 -0.577 3.606 1.00 0.00 H new ATOM 354 N LEU A 26 13.170 -0.128 2.748 1.00 0.00 N ATOM 355 CA LEU A 26 14.382 -0.715 2.187 1.00 0.00 C ATOM 356 C LEU A 26 15.375 0.376 1.801 1.00 0.00 C ATOM 357 O LEU A 26 16.531 0.092 1.484 1.00 0.00 O ATOM 358 CB LEU A 26 14.035 -1.553 0.951 1.00 0.00 C ATOM 359 CG LEU A 26 13.240 -2.799 1.366 1.00 0.00 C ATOM 360 CD1 LEU A 26 11.887 -2.820 0.648 1.00 0.00 C ATOM 361 CD2 LEU A 26 14.024 -4.062 0.998 1.00 0.00 C ATOM 0 H LEU A 26 12.351 -0.181 2.142 1.00 0.00 H new ATOM 0 HA LEU A 26 14.837 -1.355 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.452 -0.957 0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.948 -1.850 0.435 1.00 0.00 H new ATOM 0 HG LEU A 26 13.079 -2.770 2.444 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.330 -3.707 0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.320 -1.928 0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.047 -2.840 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.455 -4.943 1.295 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.193 -4.085 -0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.983 -4.058 1.515 1.00 0.00 H new ATOM 373 N ASN A 27 14.919 1.624 1.830 1.00 0.00 N ATOM 374 CA ASN A 27 15.778 2.748 1.481 1.00 0.00 C ATOM 375 C ASN A 27 16.975 2.822 2.424 1.00 0.00 C ATOM 376 O ASN A 27 18.095 3.103 1.999 1.00 0.00 O ATOM 377 CB ASN A 27 14.988 4.055 1.557 1.00 0.00 C ATOM 378 CG ASN A 27 15.909 5.239 1.279 1.00 0.00 C ATOM 379 OD1 ASN A 27 16.845 5.488 2.039 1.00 0.00 O ATOM 380 ND2 ASN A 27 15.700 5.986 0.231 1.00 0.00 N ATOM 0 H ASN A 27 13.967 1.881 2.090 1.00 0.00 H new ATOM 0 HA ASN A 27 16.139 2.600 0.463 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.173 4.040 0.833 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.536 4.159 2.543 1.00 0.00 H new ATOM 0 HD21 ASN A 27 16.313 6.779 0.039 1.00 0.00 H new ATOM 0 HD22 ASN A 27 14.924 5.778 -0.397 1.00 0.00 H new ATOM 387 N ALA A 28 16.730 2.568 3.705 1.00 0.00 N ATOM 388 CA ALA A 28 17.798 2.610 4.696 1.00 0.00 C ATOM 389 C ALA A 28 18.971 1.740 4.254 1.00 0.00 C ATOM 390 O ALA A 28 20.131 2.127 4.394 1.00 0.00 O ATOM 391 CB ALA A 28 17.277 2.121 6.049 1.00 0.00 C ATOM 0 H ALA A 28 15.810 2.333 4.079 1.00 0.00 H new ATOM 0 HA ALA A 28 18.140 3.641 4.792 1.00 0.00 H new ATOM 0 HB1 ALA A 28 18.082 2.156 6.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.459 2.762 6.377 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.919 1.096 5.952 1.00 0.00 H new ATOM 397 N VAL A 29 18.659 0.564 3.718 1.00 0.00 N ATOM 398 CA VAL A 29 19.695 -0.350 3.256 1.00 0.00 C ATOM 399 C VAL A 29 20.574 0.327 2.210 1.00 0.00 C ATOM 400 O VAL A 29 21.800 0.243 2.265 1.00 0.00 O ATOM 401 CB VAL A 29 19.057 -1.605 2.658 1.00 0.00 C ATOM 402 CG1 VAL A 29 20.138 -2.654 2.396 1.00 0.00 C ATOM 403 CG2 VAL A 29 18.027 -2.168 3.638 1.00 0.00 C ATOM 0 H VAL A 29 17.705 0.225 3.594 1.00 0.00 H new ATOM 0 HA VAL A 29 20.314 -0.631 4.108 1.00 0.00 H new ATOM 0 HB VAL A 29 18.565 -1.350 1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 29 19.682 -3.548 1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.872 -2.253 1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.631 -2.910 3.334 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.571 -3.062 3.213 1.00 0.00 H new ATOM 0 HG22 VAL A 29 18.519 -2.422 4.577 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.255 -1.421 3.824 1.00 0.00 H new ATOM 413 N SER A 30 19.936 1.001 1.257 1.00 0.00 N ATOM 414 CA SER A 30 20.670 1.691 0.204 1.00 0.00 C ATOM 415 C SER A 30 21.620 2.721 0.807 1.00 0.00 C ATOM 416 O SER A 30 22.765 2.850 0.376 1.00 0.00 O ATOM 417 CB SER A 30 19.695 2.386 -0.746 1.00 0.00 C ATOM 418 OG SER A 30 20.353 3.474 -1.381 1.00 0.00 O ATOM 0 H SER A 30 18.921 1.083 1.193 1.00 0.00 H new ATOM 0 HA SER A 30 21.251 0.956 -0.352 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.331 1.680 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 30 18.825 2.744 -0.195 1.00 0.00 H new ATOM 0 HG SER A 30 19.731 3.921 -1.992 1.00 0.00 H new ATOM 424 N GLU A 31 21.137 3.453 1.807 1.00 0.00 N ATOM 425 CA GLU A 31 21.951 4.463 2.461 1.00 0.00 C ATOM 426 C GLU A 31 23.105 3.808 3.213 1.00 0.00 C ATOM 427 O GLU A 31 24.249 4.257 3.129 1.00 0.00 O ATOM 428 CB GLU A 31 21.088 5.268 3.436 1.00 0.00 C ATOM 429 CG GLU A 31 20.295 6.328 2.666 1.00 0.00 C ATOM 430 CD GLU A 31 19.443 7.143 3.632 1.00 0.00 C ATOM 431 OE1 GLU A 31 19.628 6.990 4.828 1.00 0.00 O ATOM 432 OE2 GLU A 31 18.617 7.909 3.162 1.00 0.00 O ATOM 0 H GLU A 31 20.191 3.364 2.178 1.00 0.00 H new ATOM 0 HA GLU A 31 22.361 5.131 1.703 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.406 4.604 3.967 1.00 0.00 H new ATOM 0 HB3 GLU A 31 21.718 5.745 4.187 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.978 6.985 2.127 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.659 5.849 1.922 1.00 0.00 H new ATOM 439 N ALA A 32 22.797 2.743 3.946 1.00 0.00 N ATOM 440 CA ALA A 32 23.814 2.030 4.707 1.00 0.00 C ATOM 441 C ALA A 32 24.860 1.434 3.769 1.00 0.00 C ATOM 442 O ALA A 32 26.012 1.871 3.750 1.00 0.00 O ATOM 443 CB ALA A 32 23.166 0.914 5.528 1.00 0.00 C ATOM 0 H ALA A 32 21.856 2.357 4.028 1.00 0.00 H new ATOM 0 HA ALA A 32 24.302 2.736 5.379 1.00 0.00 H new ATOM 0 HB1 ALA A 32 23.934 0.386 6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 32 22.439 1.344 6.217 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.663 0.215 4.859 1.00 0.00 H new ATOM 449 N VAL A 33 24.450 0.435 2.994 1.00 0.00 N ATOM 450 CA VAL A 33 25.357 -0.218 2.052 1.00 0.00 C ATOM 451 C VAL A 33 25.049 0.218 0.624 1.00 0.00 C ATOM 452 O VAL A 33 23.886 0.400 0.262 1.00 0.00 O ATOM 453 CB VAL A 33 25.215 -1.738 2.162 1.00 0.00 C ATOM 454 CG1 VAL A 33 26.340 -2.414 1.379 1.00 0.00 C ATOM 455 CG2 VAL A 33 25.299 -2.151 3.634 1.00 0.00 C ATOM 0 H VAL A 33 23.501 0.060 2.998 1.00 0.00 H new ATOM 0 HA VAL A 33 26.378 0.073 2.298 1.00 0.00 H new ATOM 0 HB VAL A 33 24.253 -2.044 1.751 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.239 -3.496 1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 33 26.282 -2.119 0.331 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.303 -2.109 1.789 1.00 0.00 H new ATOM 0 HG21 VAL A 33 25.198 -3.233 3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 33 26.262 -1.845 4.043 1.00 0.00 H new ATOM 0 HG23 VAL A 33 24.497 -1.669 4.193 1.00 0.00 H new HETATM 465 N NH2 A 34 26.030 0.398 -0.218 1.00 0.00 N TER 468 NH2 A 34