USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 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 180:sc= -0.748 USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= -0.0283 (180deg=-0.644) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.0166 (180deg=-0.242) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0174) USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.403) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.479 5.802 5.182 1.00 0.00 N ATOM 2 CA GLY A 1 -22.381 5.509 3.724 1.00 0.00 C ATOM 3 C GLY A 1 -21.611 4.211 3.513 1.00 0.00 C ATOM 4 O GLY A 1 -20.497 4.216 2.989 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.005 6.688 5.323 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.977 5.024 5.660 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.524 5.899 5.582 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.378 5.426 3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.878 6.329 3.211 1.00 0.00 H new ATOM 10 N LEU A 2 -22.211 3.099 3.925 1.00 0.00 N ATOM 11 CA LEU A 2 -21.572 1.797 3.777 1.00 0.00 C ATOM 12 C LEU A 2 -21.620 1.343 2.321 1.00 0.00 C ATOM 13 O LEU A 2 -22.673 0.952 1.817 1.00 0.00 O ATOM 14 CB LEU A 2 -22.279 0.764 4.659 1.00 0.00 C ATOM 15 CG LEU A 2 -21.858 0.958 6.119 1.00 0.00 C ATOM 16 CD1 LEU A 2 -22.098 2.411 6.535 1.00 0.00 C ATOM 17 CD2 LEU A 2 -22.687 0.030 7.012 1.00 0.00 C ATOM 0 H LEU A 2 -23.133 3.073 4.361 1.00 0.00 H new ATOM 0 HA LEU A 2 -20.531 1.885 4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -23.360 0.870 4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.027 -0.244 4.329 1.00 0.00 H new ATOM 0 HG LEU A 2 -20.799 0.722 6.226 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -21.798 2.546 7.574 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -21.511 3.073 5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -23.156 2.650 6.429 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -22.390 0.165 8.052 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -23.745 0.269 6.902 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -22.517 -1.006 6.718 1.00 0.00 H new ATOM 29 N TRP A 3 -20.474 1.400 1.649 1.00 0.00 N ATOM 30 CA TRP A 3 -20.399 0.992 0.251 1.00 0.00 C ATOM 31 C TRP A 3 -20.342 -0.530 0.139 1.00 0.00 C ATOM 32 O TRP A 3 -20.266 -1.233 1.145 1.00 0.00 O ATOM 33 CB TRP A 3 -19.160 1.612 -0.409 1.00 0.00 C ATOM 34 CG TRP A 3 -19.548 2.883 -1.096 1.00 0.00 C ATOM 35 CD1 TRP A 3 -19.313 4.126 -0.621 1.00 0.00 C ATOM 36 CD2 TRP A 3 -20.241 3.054 -2.367 1.00 0.00 C ATOM 37 NE1 TRP A 3 -19.816 5.050 -1.518 1.00 0.00 N ATOM 38 CE2 TRP A 3 -20.397 4.438 -2.611 1.00 0.00 C ATOM 39 CE3 TRP A 3 -20.743 2.151 -3.322 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -21.030 4.912 -3.761 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -21.380 2.624 -4.481 1.00 0.00 C ATOM 42 CH2 TRP A 3 -21.523 4.002 -4.700 1.00 0.00 C ATOM 0 H TRP A 3 -19.591 1.722 2.046 1.00 0.00 H new ATOM 0 HA TRP A 3 -21.293 1.345 -0.262 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -18.395 1.810 0.342 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -18.729 0.914 -1.127 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -18.814 4.360 0.308 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -19.764 6.060 -1.388 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -20.638 1.088 -3.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -21.138 5.974 -3.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -21.762 1.922 -5.208 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -22.014 4.359 -5.593 1.00 0.00 H new ATOM 53 N SER A 4 -20.381 -1.028 -1.093 1.00 0.00 N ATOM 54 CA SER A 4 -20.336 -2.466 -1.329 1.00 0.00 C ATOM 55 C SER A 4 -18.946 -3.019 -1.025 1.00 0.00 C ATOM 56 O SER A 4 -18.274 -2.564 -0.100 1.00 0.00 O ATOM 57 CB SER A 4 -20.699 -2.769 -2.782 1.00 0.00 C ATOM 58 OG SER A 4 -19.608 -2.418 -3.623 1.00 0.00 O ATOM 0 H SER A 4 -20.443 -0.461 -1.938 1.00 0.00 H new ATOM 0 HA SER A 4 -21.057 -2.944 -0.666 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.935 -3.827 -2.897 1.00 0.00 H new ATOM 0 HB3 SER A 4 -21.589 -2.210 -3.070 1.00 0.00 H new ATOM 0 HG SER A 4 -19.838 -2.613 -4.555 1.00 0.00 H new ATOM 64 N LYS A 5 -18.524 -4.003 -1.812 1.00 0.00 N ATOM 65 CA LYS A 5 -17.214 -4.615 -1.619 1.00 0.00 C ATOM 66 C LYS A 5 -16.106 -3.675 -2.082 1.00 0.00 C ATOM 67 O LYS A 5 -14.957 -4.087 -2.246 1.00 0.00 O ATOM 68 CB LYS A 5 -17.131 -5.927 -2.402 1.00 0.00 C ATOM 69 CG LYS A 5 -17.572 -5.687 -3.848 1.00 0.00 C ATOM 70 CD LYS A 5 -17.272 -6.931 -4.686 1.00 0.00 C ATOM 71 CE LYS A 5 -17.908 -6.778 -6.069 1.00 0.00 C ATOM 72 NZ LYS A 5 -17.565 -5.440 -6.628 1.00 0.00 N ATOM 0 H LYS A 5 -19.065 -4.392 -2.584 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.082 -4.815 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -16.111 -6.312 -2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -17.766 -6.681 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.638 -5.461 -3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.050 -4.823 -4.260 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.195 -7.067 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.663 -7.820 -4.190 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -17.551 -7.564 -6.734 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.990 -6.888 -5.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -17.707 -5.447 -7.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.178 -4.717 -6.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -16.571 -5.220 -6.417 1.00 0.00 H new ATOM 86 N ILE A 6 -16.456 -2.411 -2.292 1.00 0.00 N ATOM 87 CA ILE A 6 -15.481 -1.422 -2.737 1.00 0.00 C ATOM 88 C ILE A 6 -14.374 -1.259 -1.699 1.00 0.00 C ATOM 89 O ILE A 6 -13.360 -0.610 -1.956 1.00 0.00 O ATOM 90 CB ILE A 6 -16.173 -0.077 -2.975 1.00 0.00 C ATOM 91 CG1 ILE A 6 -17.087 -0.191 -4.199 1.00 0.00 C ATOM 92 CG2 ILE A 6 -15.120 1.008 -3.220 1.00 0.00 C ATOM 93 CD1 ILE A 6 -17.928 1.082 -4.341 1.00 0.00 C ATOM 0 H ILE A 6 -17.401 -2.049 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.036 -1.767 -3.670 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.765 0.189 -2.099 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -16.489 -0.345 -5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.739 -1.059 -4.098 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.615 1.964 -3.389 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.468 1.086 -2.350 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.526 0.747 -4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -18.576 0.995 -5.213 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -18.538 1.217 -3.448 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -17.269 1.942 -4.463 1.00 0.00 H new ATOM 105 N LYS A 7 -14.574 -1.853 -0.527 1.00 0.00 N ATOM 106 CA LYS A 7 -13.584 -1.767 0.541 1.00 0.00 C ATOM 107 C LYS A 7 -12.253 -2.359 0.082 1.00 0.00 C ATOM 108 O LYS A 7 -11.204 -1.730 0.213 1.00 0.00 O ATOM 109 CB LYS A 7 -14.084 -2.514 1.788 1.00 0.00 C ATOM 110 CG LYS A 7 -15.594 -2.741 1.685 1.00 0.00 C ATOM 111 CD LYS A 7 -16.143 -3.172 3.049 1.00 0.00 C ATOM 112 CE LYS A 7 -17.494 -3.867 2.863 1.00 0.00 C ATOM 113 NZ LYS A 7 -18.203 -3.935 4.172 1.00 0.00 N ATOM 0 H LYS A 7 -15.406 -2.395 -0.293 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.435 -0.716 0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.569 -3.470 1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.854 -1.939 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.088 -1.827 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.807 -3.506 0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.440 -3.846 3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.256 -2.303 3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -18.098 -3.322 2.138 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.347 -4.871 2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -19.121 -4.407 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.628 -4.473 4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -18.356 -2.972 4.534 1.00 0.00 H new ATOM 127 N ALA A 8 -12.307 -3.574 -0.453 1.00 0.00 N ATOM 128 CA ALA A 8 -11.102 -4.247 -0.925 1.00 0.00 C ATOM 129 C ALA A 8 -10.462 -3.468 -2.064 1.00 0.00 C ATOM 130 O ALA A 8 -9.244 -3.479 -2.237 1.00 0.00 O ATOM 131 CB ALA A 8 -11.446 -5.658 -1.400 1.00 0.00 C ATOM 0 H ALA A 8 -13.167 -4.110 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.394 -4.303 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.541 -6.154 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.874 -6.226 -0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.168 -5.602 -2.214 1.00 0.00 H new ATOM 137 N ALA A 9 -11.298 -2.796 -2.837 1.00 0.00 N ATOM 138 CA ALA A 9 -10.820 -2.008 -3.967 1.00 0.00 C ATOM 139 C ALA A 9 -9.693 -1.076 -3.533 1.00 0.00 C ATOM 140 O ALA A 9 -8.694 -0.925 -4.236 1.00 0.00 O ATOM 141 CB ALA A 9 -11.968 -1.186 -4.557 1.00 0.00 C ATOM 0 H ALA A 9 -12.309 -2.778 -2.706 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.438 -2.692 -4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.601 -0.601 -5.400 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.758 -1.856 -4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.364 -0.515 -3.795 1.00 0.00 H new ATOM 147 N GLY A 10 -9.861 -0.454 -2.371 1.00 0.00 N ATOM 148 CA GLY A 10 -8.849 0.459 -1.854 1.00 0.00 C ATOM 149 C GLY A 10 -7.493 -0.229 -1.766 1.00 0.00 C ATOM 150 O GLY A 10 -6.519 0.225 -2.365 1.00 0.00 O ATOM 0 H GLY A 10 -10.681 -0.564 -1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.777 1.333 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.145 0.816 -0.868 1.00 0.00 H new ATOM 154 N LYS A 11 -7.437 -1.327 -1.020 1.00 0.00 N ATOM 155 CA LYS A 11 -6.190 -2.068 -0.872 1.00 0.00 C ATOM 156 C LYS A 11 -5.533 -2.252 -2.236 1.00 0.00 C ATOM 157 O LYS A 11 -4.309 -2.210 -2.359 1.00 0.00 O ATOM 158 CB LYS A 11 -6.463 -3.436 -0.238 1.00 0.00 C ATOM 159 CG LYS A 11 -6.610 -3.282 1.278 1.00 0.00 C ATOM 160 CD LYS A 11 -7.731 -2.286 1.585 1.00 0.00 C ATOM 161 CE LYS A 11 -8.105 -2.377 3.066 1.00 0.00 C ATOM 162 NZ LYS A 11 -8.889 -3.620 3.306 1.00 0.00 N ATOM 0 H LYS A 11 -8.231 -1.720 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.519 -1.505 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.371 -3.868 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.648 -4.123 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.833 -4.248 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.672 -2.935 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.409 -1.273 1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.602 -2.500 0.965 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.204 -2.379 3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.689 -1.504 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.423 -3.528 4.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.551 -3.770 2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.242 -4.431 3.374 1.00 0.00 H new ATOM 176 N GLU A 12 -6.361 -2.446 -3.256 1.00 0.00 N ATOM 177 CA GLU A 12 -5.862 -2.625 -4.610 1.00 0.00 C ATOM 178 C GLU A 12 -5.515 -1.274 -5.225 1.00 0.00 C ATOM 179 O GLU A 12 -4.714 -1.191 -6.156 1.00 0.00 O ATOM 180 CB GLU A 12 -6.919 -3.327 -5.468 1.00 0.00 C ATOM 181 CG GLU A 12 -6.972 -4.811 -5.099 1.00 0.00 C ATOM 182 CD GLU A 12 -8.031 -5.521 -5.937 1.00 0.00 C ATOM 183 OE1 GLU A 12 -8.181 -5.162 -7.093 1.00 0.00 O ATOM 184 OE2 GLU A 12 -8.676 -6.413 -5.410 1.00 0.00 O ATOM 0 H GLU A 12 -7.377 -2.483 -3.170 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.963 -3.240 -4.574 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.895 -2.867 -5.311 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.679 -3.212 -6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.997 -5.270 -5.265 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.201 -4.922 -4.039 1.00 0.00 H new ATOM 191 N ALA A 13 -6.120 -0.214 -4.693 1.00 0.00 N ATOM 192 CA ALA A 13 -5.860 1.132 -5.193 1.00 0.00 C ATOM 193 C ALA A 13 -4.674 1.747 -4.458 1.00 0.00 C ATOM 194 O ALA A 13 -4.015 2.652 -4.969 1.00 0.00 O ATOM 195 CB ALA A 13 -7.097 2.011 -4.997 1.00 0.00 C ATOM 0 H ALA A 13 -6.787 -0.261 -3.923 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.627 1.070 -6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.894 3.014 -5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.938 1.582 -5.542 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.341 2.064 -3.936 1.00 0.00 H new ATOM 201 N ALA A 14 -4.408 1.244 -3.256 1.00 0.00 N ATOM 202 CA ALA A 14 -3.298 1.745 -2.453 1.00 0.00 C ATOM 203 C ALA A 14 -2.038 0.925 -2.713 1.00 0.00 C ATOM 204 O ALA A 14 -0.934 1.338 -2.361 1.00 0.00 O ATOM 205 CB ALA A 14 -3.656 1.675 -0.966 1.00 0.00 C ATOM 0 H ALA A 14 -4.943 0.494 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.109 2.781 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.822 2.051 -0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.540 2.283 -0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.861 0.641 -0.689 1.00 0.00 H new ATOM 211 N LYS A 15 -2.213 -0.240 -3.332 1.00 0.00 N ATOM 212 CA LYS A 15 -1.081 -1.110 -3.633 1.00 0.00 C ATOM 213 C LYS A 15 0.053 -0.310 -4.264 1.00 0.00 C ATOM 214 O LYS A 15 1.226 -0.597 -4.032 1.00 0.00 O ATOM 215 CB LYS A 15 -1.517 -2.233 -4.580 1.00 0.00 C ATOM 216 CG LYS A 15 -1.759 -1.666 -5.982 1.00 0.00 C ATOM 217 CD LYS A 15 -2.412 -2.738 -6.859 1.00 0.00 C ATOM 218 CE LYS A 15 -2.702 -2.157 -8.244 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.983 -3.266 -9.199 1.00 0.00 N ATOM 0 H LYS A 15 -3.119 -0.600 -3.632 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.724 -1.548 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.750 -3.007 -4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.426 -2.704 -4.206 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.401 -0.787 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.816 -1.344 -6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.754 -3.602 -6.946 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.336 -3.086 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.555 -1.480 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.850 -1.572 -8.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.180 -2.871 -10.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.157 -3.895 -9.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.809 -3.806 -8.870 1.00 0.00 H new ATOM 233 N ALA A 16 -0.302 0.700 -5.051 1.00 0.00 N ATOM 234 CA ALA A 16 0.701 1.537 -5.694 1.00 0.00 C ATOM 235 C ALA A 16 1.604 2.143 -4.635 1.00 0.00 C ATOM 236 O ALA A 16 2.808 1.892 -4.602 1.00 0.00 O ATOM 237 CB ALA A 16 0.018 2.655 -6.483 1.00 0.00 C ATOM 0 H ALA A 16 -1.268 0.956 -5.257 1.00 0.00 H new ATOM 0 HA ALA A 16 1.293 0.928 -6.377 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.774 3.277 -6.961 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.629 2.220 -7.245 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.579 3.266 -5.806 1.00 0.00 H new ATOM 243 N ALA A 17 0.997 2.929 -3.761 1.00 0.00 N ATOM 244 CA ALA A 17 1.732 3.563 -2.675 1.00 0.00 C ATOM 245 C ALA A 17 2.590 2.531 -1.965 1.00 0.00 C ATOM 246 O ALA A 17 3.799 2.694 -1.812 1.00 0.00 O ATOM 247 CB ALA A 17 0.751 4.166 -1.674 1.00 0.00 C ATOM 0 H ALA A 17 0.000 3.144 -3.781 1.00 0.00 H new ATOM 0 HA ALA A 17 2.367 4.347 -3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.304 4.640 -0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.132 4.911 -2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.115 3.379 -1.269 1.00 0.00 H new ATOM 253 N ALA A 18 1.928 1.469 -1.536 1.00 0.00 N ATOM 254 CA ALA A 18 2.585 0.371 -0.830 1.00 0.00 C ATOM 255 C ALA A 18 4.039 0.211 -1.277 1.00 0.00 C ATOM 256 O ALA A 18 4.952 0.208 -0.451 1.00 0.00 O ATOM 257 CB ALA A 18 1.822 -0.933 -1.083 1.00 0.00 C ATOM 0 H ALA A 18 0.924 1.340 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 18 2.582 0.603 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.314 -1.750 -0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.799 -0.832 -0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.810 -1.146 -2.152 1.00 0.00 H new ATOM 263 N LYS A 19 4.251 0.081 -2.585 1.00 0.00 N ATOM 264 CA LYS A 19 5.602 -0.074 -3.111 1.00 0.00 C ATOM 265 C LYS A 19 6.329 1.263 -3.093 1.00 0.00 C ATOM 266 O LYS A 19 7.261 1.467 -2.316 1.00 0.00 O ATOM 267 CB LYS A 19 5.566 -0.607 -4.550 1.00 0.00 C ATOM 268 CG LYS A 19 4.486 -1.691 -4.700 1.00 0.00 C ATOM 269 CD LYS A 19 3.448 -1.233 -5.727 1.00 0.00 C ATOM 270 CE LYS A 19 2.345 -2.286 -5.848 1.00 0.00 C ATOM 271 NZ LYS A 19 2.838 -3.430 -6.666 1.00 0.00 N ATOM 0 H LYS A 19 3.514 0.080 -3.291 1.00 0.00 H new ATOM 0 HA LYS A 19 6.131 -0.787 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.366 0.211 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.540 -1.018 -4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.939 -2.630 -5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.006 -1.878 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.020 -0.277 -5.425 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.924 -1.078 -6.695 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.049 -2.634 -4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.460 -1.849 -6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.063 -4.106 -6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.179 -3.079 -7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.617 -3.904 -6.166 1.00 0.00 H new ATOM 285 N ALA A 20 5.893 2.168 -3.962 1.00 0.00 N ATOM 286 CA ALA A 20 6.506 3.490 -4.049 1.00 0.00 C ATOM 287 C ALA A 20 6.807 4.038 -2.656 1.00 0.00 C ATOM 288 O ALA A 20 7.655 4.915 -2.493 1.00 0.00 O ATOM 289 CB ALA A 20 5.571 4.452 -4.784 1.00 0.00 C ATOM 0 H ALA A 20 5.123 2.013 -4.613 1.00 0.00 H new ATOM 0 HA ALA A 20 7.442 3.398 -4.600 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.036 5.436 -4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.381 4.078 -5.790 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.629 4.529 -4.242 1.00 0.00 H new ATOM 295 N ALA A 21 6.106 3.513 -1.656 1.00 0.00 N ATOM 296 CA ALA A 21 6.304 3.954 -0.278 1.00 0.00 C ATOM 297 C ALA A 21 7.352 3.092 0.416 1.00 0.00 C ATOM 298 O ALA A 21 8.429 3.571 0.769 1.00 0.00 O ATOM 299 CB ALA A 21 4.983 3.867 0.489 1.00 0.00 C ATOM 0 H ALA A 21 5.400 2.786 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 21 6.652 4.987 -0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.136 4.197 1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.241 4.506 0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.629 2.836 0.488 1.00 0.00 H new ATOM 305 N GLY A 22 7.029 1.818 0.609 1.00 0.00 N ATOM 306 CA GLY A 22 7.949 0.896 1.263 1.00 0.00 C ATOM 307 C GLY A 22 9.328 0.957 0.618 1.00 0.00 C ATOM 308 O GLY A 22 10.348 0.918 1.306 1.00 0.00 O ATOM 0 H GLY A 22 6.142 1.402 0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.027 1.143 2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.558 -0.120 1.201 1.00 0.00 H new ATOM 312 N LYS A 23 9.354 1.056 -0.706 1.00 0.00 N ATOM 313 CA LYS A 23 10.617 1.125 -1.432 1.00 0.00 C ATOM 314 C LYS A 23 11.566 2.102 -0.745 1.00 0.00 C ATOM 315 O LYS A 23 12.583 1.700 -0.178 1.00 0.00 O ATOM 316 CB LYS A 23 10.362 1.575 -2.876 1.00 0.00 C ATOM 317 CG LYS A 23 11.490 1.074 -3.783 1.00 0.00 C ATOM 318 CD LYS A 23 12.833 1.612 -3.280 1.00 0.00 C ATOM 319 CE LYS A 23 13.876 1.509 -4.394 1.00 0.00 C ATOM 320 NZ LYS A 23 13.882 0.125 -4.945 1.00 0.00 N ATOM 0 H LYS A 23 8.522 1.090 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 23 11.075 0.136 -1.439 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.404 1.187 -3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.302 2.662 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.505 -0.016 -3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.317 1.400 -4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.725 2.649 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.160 1.045 -2.408 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.651 2.225 -5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 23 14.863 1.762 -4.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 14.781 -0.048 -5.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.777 -0.558 -4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 13.093 0.014 -5.613 1.00 0.00 H new ATOM 334 N ALA A 24 11.229 3.384 -0.804 1.00 0.00 N ATOM 335 CA ALA A 24 12.057 4.413 -0.185 1.00 0.00 C ATOM 336 C ALA A 24 12.244 4.128 1.301 1.00 0.00 C ATOM 337 O ALA A 24 13.175 4.634 1.928 1.00 0.00 O ATOM 338 CB ALA A 24 11.406 5.785 -0.365 1.00 0.00 C ATOM 0 H ALA A 24 10.393 3.736 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 24 13.033 4.408 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.030 6.548 0.100 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.300 6.001 -1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.422 5.785 0.105 1.00 0.00 H new ATOM 344 N ALA A 25 11.352 3.315 1.861 1.00 0.00 N ATOM 345 CA ALA A 25 11.430 2.971 3.276 1.00 0.00 C ATOM 346 C ALA A 25 12.501 1.910 3.512 1.00 0.00 C ATOM 347 O ALA A 25 13.236 1.965 4.497 1.00 0.00 O ATOM 348 CB ALA A 25 10.072 2.455 3.763 1.00 0.00 C ATOM 0 H ALA A 25 10.573 2.886 1.361 1.00 0.00 H new ATOM 0 HA ALA A 25 11.698 3.867 3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.138 2.200 4.821 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.317 3.229 3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.794 1.569 3.193 1.00 0.00 H new ATOM 354 N LEU A 26 12.581 0.944 2.602 1.00 0.00 N ATOM 355 CA LEU A 26 13.568 -0.124 2.724 1.00 0.00 C ATOM 356 C LEU A 26 14.975 0.419 2.495 1.00 0.00 C ATOM 357 O LEU A 26 15.921 0.024 3.177 1.00 0.00 O ATOM 358 CB LEU A 26 13.271 -1.230 1.705 1.00 0.00 C ATOM 359 CG LEU A 26 13.975 -2.523 2.123 1.00 0.00 C ATOM 360 CD1 LEU A 26 13.050 -3.349 3.020 1.00 0.00 C ATOM 361 CD2 LEU A 26 14.337 -3.340 0.879 1.00 0.00 C ATOM 0 H LEU A 26 11.981 0.878 1.780 1.00 0.00 H new ATOM 0 HA LEU A 26 13.509 -0.535 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.196 -1.396 1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.609 -0.925 0.715 1.00 0.00 H new ATOM 0 HG LEU A 26 14.884 -2.273 2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.555 -4.269 3.315 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.796 -2.773 3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.139 -3.595 2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.838 -4.260 1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.429 -3.585 0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.002 -2.757 0.242 1.00 0.00 H new ATOM 373 N ASN A 27 15.105 1.326 1.533 1.00 0.00 N ATOM 374 CA ASN A 27 16.404 1.916 1.225 1.00 0.00 C ATOM 375 C ASN A 27 17.069 2.432 2.497 1.00 0.00 C ATOM 376 O ASN A 27 18.291 2.381 2.634 1.00 0.00 O ATOM 377 CB ASN A 27 16.233 3.067 0.233 1.00 0.00 C ATOM 378 CG ASN A 27 17.595 3.641 -0.138 1.00 0.00 C ATOM 379 OD1 ASN A 27 18.038 4.625 0.455 1.00 0.00 O ATOM 380 ND2 ASN A 27 18.291 3.082 -1.090 1.00 0.00 N ATOM 0 H ASN A 27 14.335 1.667 0.957 1.00 0.00 H new ATOM 0 HA ASN A 27 17.037 1.147 0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.722 2.713 -0.662 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.608 3.845 0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 27 19.204 3.460 -1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.922 2.267 -1.580 1.00 0.00 H new ATOM 387 N ALA A 28 16.256 2.929 3.424 1.00 0.00 N ATOM 388 CA ALA A 28 16.777 3.453 4.682 1.00 0.00 C ATOM 389 C ALA A 28 17.524 2.364 5.445 1.00 0.00 C ATOM 390 O ALA A 28 18.693 2.527 5.791 1.00 0.00 O ATOM 391 CB ALA A 28 15.631 3.988 5.542 1.00 0.00 C ATOM 0 H ALA A 28 15.242 2.980 3.329 1.00 0.00 H new ATOM 0 HA ALA A 28 17.469 4.265 4.457 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.030 4.377 6.479 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.117 4.787 5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.928 3.182 5.754 1.00 0.00 H new ATOM 397 N VAL A 29 16.841 1.253 5.702 1.00 0.00 N ATOM 398 CA VAL A 29 17.452 0.143 6.424 1.00 0.00 C ATOM 399 C VAL A 29 18.844 -0.147 5.874 1.00 0.00 C ATOM 400 O VAL A 29 19.814 -0.229 6.627 1.00 0.00 O ATOM 401 CB VAL A 29 16.579 -1.107 6.297 1.00 0.00 C ATOM 402 CG1 VAL A 29 17.227 -2.263 7.060 1.00 0.00 C ATOM 403 CG2 VAL A 29 15.194 -0.822 6.884 1.00 0.00 C ATOM 0 H VAL A 29 15.872 1.098 5.424 1.00 0.00 H new ATOM 0 HA VAL A 29 17.538 0.419 7.475 1.00 0.00 H new ATOM 0 HB VAL A 29 16.481 -1.376 5.245 1.00 0.00 H new ATOM 0 HG11 VAL A 29 16.605 -3.153 6.969 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.214 -2.466 6.644 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.325 -1.995 8.112 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.571 -1.712 6.794 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.293 -0.553 7.936 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.731 0.002 6.341 1.00 0.00 H new ATOM 413 N SER A 30 18.935 -0.299 4.557 1.00 0.00 N ATOM 414 CA SER A 30 20.216 -0.576 3.919 1.00 0.00 C ATOM 415 C SER A 30 21.252 0.463 4.335 1.00 0.00 C ATOM 416 O SER A 30 22.393 0.124 4.648 1.00 0.00 O ATOM 417 CB SER A 30 20.056 -0.562 2.398 1.00 0.00 C ATOM 418 OG SER A 30 19.145 -1.582 2.011 1.00 0.00 O ATOM 0 H SER A 30 18.144 -0.236 3.916 1.00 0.00 H new ATOM 0 HA SER A 30 20.556 -1.561 4.237 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.692 0.411 2.068 1.00 0.00 H new ATOM 0 HB3 SER A 30 21.022 -0.720 1.918 1.00 0.00 H new ATOM 0 HG SER A 30 19.039 -1.574 1.037 1.00 0.00 H new ATOM 424 N GLU A 31 20.843 1.728 4.340 1.00 0.00 N ATOM 425 CA GLU A 31 21.743 2.807 4.725 1.00 0.00 C ATOM 426 C GLU A 31 22.239 2.600 6.151 1.00 0.00 C ATOM 427 O GLU A 31 23.414 2.815 6.450 1.00 0.00 O ATOM 428 CB GLU A 31 21.021 4.152 4.623 1.00 0.00 C ATOM 429 CG GLU A 31 22.042 5.288 4.698 1.00 0.00 C ATOM 430 CD GLU A 31 21.325 6.625 4.855 1.00 0.00 C ATOM 431 OE1 GLU A 31 20.267 6.640 5.462 1.00 0.00 O ATOM 432 OE2 GLU A 31 21.846 7.615 4.366 1.00 0.00 O ATOM 0 H GLU A 31 19.902 2.028 4.084 1.00 0.00 H new ATOM 0 HA GLU A 31 22.598 2.804 4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.467 4.209 3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.294 4.248 5.430 1.00 0.00 H new ATOM 0 HG2 GLU A 31 22.716 5.127 5.539 1.00 0.00 H new ATOM 0 HG3 GLU A 31 22.654 5.298 3.796 1.00 0.00 H new ATOM 439 N ALA A 32 21.335 2.175 7.028 1.00 0.00 N ATOM 440 CA ALA A 32 21.687 1.936 8.422 1.00 0.00 C ATOM 441 C ALA A 32 22.740 0.838 8.526 1.00 0.00 C ATOM 442 O ALA A 32 23.390 0.682 9.560 1.00 0.00 O ATOM 443 CB ALA A 32 20.441 1.529 9.212 1.00 0.00 C ATOM 0 H ALA A 32 20.358 1.990 6.799 1.00 0.00 H new ATOM 0 HA ALA A 32 22.096 2.857 8.839 1.00 0.00 H new ATOM 0 HB1 ALA A 32 20.712 1.352 10.253 1.00 0.00 H new ATOM 0 HB2 ALA A 32 19.701 2.327 9.160 1.00 0.00 H new ATOM 0 HB3 ALA A 32 20.022 0.617 8.786 1.00 0.00 H new ATOM 449 N VAL A 33 22.903 0.077 7.447 1.00 0.00 N ATOM 450 CA VAL A 33 23.880 -1.006 7.423 1.00 0.00 C ATOM 451 C VAL A 33 24.414 -1.210 6.009 1.00 0.00 C ATOM 452 O VAL A 33 25.066 -0.325 5.453 1.00 0.00 O ATOM 453 CB VAL A 33 23.235 -2.304 7.918 1.00 0.00 C ATOM 454 CG1 VAL A 33 23.088 -2.257 9.441 1.00 0.00 C ATOM 455 CG2 VAL A 33 21.853 -2.462 7.281 1.00 0.00 C ATOM 0 H VAL A 33 22.374 0.190 6.582 1.00 0.00 H new ATOM 0 HA VAL A 33 24.708 -0.739 8.080 1.00 0.00 H new ATOM 0 HB VAL A 33 23.865 -3.149 7.640 1.00 0.00 H new ATOM 0 HG11 VAL A 33 22.629 -3.182 9.791 1.00 0.00 H new ATOM 0 HG12 VAL A 33 24.071 -2.144 9.898 1.00 0.00 H new ATOM 0 HG13 VAL A 33 22.459 -1.411 9.720 1.00 0.00 H new ATOM 0 HG21 VAL A 33 21.394 -3.386 7.633 1.00 0.00 H new ATOM 0 HG22 VAL A 33 21.225 -1.615 7.559 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.954 -2.498 6.196 1.00 0.00 H new HETATM 465 N NH2 A 34 24.177 -2.333 5.389 1.00 0.00 N TER 468 NH2 A 34