USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 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 -67:sc= 0.906 USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= -0.0755 (180deg=-0.729) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= 0.0495 (180deg=-0.367) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0.472 (180deg=-0.133) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.46! C(o=-1.5!,f=-4.4!) USER MOD Single : A 30 SER OG : rot 102:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.264 2.438 0.909 1.00 0.00 N ATOM 2 CA GLY A 1 -26.163 1.439 0.791 1.00 0.00 C ATOM 3 C GLY A 1 -24.901 2.129 0.287 1.00 0.00 C ATOM 4 O GLY A 1 -24.362 1.771 -0.760 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.125 1.967 1.253 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.986 3.183 1.579 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.450 2.862 -0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.974 0.974 1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.453 0.642 0.106 1.00 0.00 H new ATOM 10 N LEU A 2 -24.435 3.121 1.038 1.00 0.00 N ATOM 11 CA LEU A 2 -23.234 3.857 0.658 1.00 0.00 C ATOM 12 C LEU A 2 -22.003 2.959 0.753 1.00 0.00 C ATOM 13 O LEU A 2 -22.116 1.755 0.986 1.00 0.00 O ATOM 14 CB LEU A 2 -23.054 5.072 1.572 1.00 0.00 C ATOM 15 CG LEU A 2 -24.019 6.182 1.150 1.00 0.00 C ATOM 16 CD1 LEU A 2 -25.460 5.670 1.228 1.00 0.00 C ATOM 17 CD2 LEU A 2 -23.853 7.382 2.087 1.00 0.00 C ATOM 0 H LEU A 2 -24.867 3.433 1.908 1.00 0.00 H new ATOM 0 HA LEU A 2 -23.347 4.192 -0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -23.240 4.790 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.026 5.431 1.518 1.00 0.00 H new ATOM 0 HG LEU A 2 -23.799 6.483 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -26.145 6.463 0.927 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.579 4.815 0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -25.684 5.367 2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -24.539 8.174 1.789 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -24.073 7.078 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -22.828 7.749 2.030 1.00 0.00 H new ATOM 29 N TRP A 3 -20.830 3.555 0.574 1.00 0.00 N ATOM 30 CA TRP A 3 -19.581 2.804 0.643 1.00 0.00 C ATOM 31 C TRP A 3 -19.612 1.622 -0.323 1.00 0.00 C ATOM 32 O TRP A 3 -19.487 1.796 -1.534 1.00 0.00 O ATOM 33 CB TRP A 3 -19.355 2.297 2.071 1.00 0.00 C ATOM 34 CG TRP A 3 -18.863 3.418 2.933 1.00 0.00 C ATOM 35 CD1 TRP A 3 -19.034 4.735 2.674 1.00 0.00 C ATOM 36 CD2 TRP A 3 -18.124 3.340 4.188 1.00 0.00 C ATOM 37 NE1 TRP A 3 -18.447 5.470 3.688 1.00 0.00 N ATOM 38 CE2 TRP A 3 -17.874 4.656 4.644 1.00 0.00 C ATOM 39 CE3 TRP A 3 -17.652 2.268 4.964 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -17.179 4.899 5.830 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -16.952 2.508 6.158 1.00 0.00 C ATOM 42 CH2 TRP A 3 -16.716 3.821 6.590 1.00 0.00 C ATOM 0 H TRP A 3 -20.717 4.550 0.381 1.00 0.00 H new ATOM 0 HA TRP A 3 -18.763 3.467 0.360 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -20.284 1.895 2.476 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -18.630 1.483 2.068 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -19.545 5.145 1.816 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -18.439 6.489 3.725 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -17.829 1.253 4.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -17.000 5.912 6.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -16.594 1.676 6.747 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -16.177 3.999 7.509 1.00 0.00 H new ATOM 53 N SER A 4 -19.777 0.421 0.224 1.00 0.00 N ATOM 54 CA SER A 4 -19.821 -0.781 -0.600 1.00 0.00 C ATOM 55 C SER A 4 -18.516 -0.946 -1.374 1.00 0.00 C ATOM 56 O SER A 4 -17.926 0.033 -1.830 1.00 0.00 O ATOM 57 CB SER A 4 -20.991 -0.701 -1.580 1.00 0.00 C ATOM 58 OG SER A 4 -20.593 0.035 -2.729 1.00 0.00 O ATOM 0 H SER A 4 -19.882 0.255 1.225 1.00 0.00 H new ATOM 0 HA SER A 4 -19.955 -1.643 0.054 1.00 0.00 H new ATOM 0 HB2 SER A 4 -21.308 -1.703 -1.868 1.00 0.00 H new ATOM 0 HB3 SER A 4 -21.846 -0.221 -1.105 1.00 0.00 H new ATOM 0 HG SER A 4 -20.443 0.971 -2.482 1.00 0.00 H new ATOM 64 N LYS A 5 -18.072 -2.191 -1.518 1.00 0.00 N ATOM 65 CA LYS A 5 -16.835 -2.470 -2.239 1.00 0.00 C ATOM 66 C LYS A 5 -15.693 -1.619 -1.694 1.00 0.00 C ATOM 67 O LYS A 5 -14.899 -1.068 -2.457 1.00 0.00 O ATOM 68 CB LYS A 5 -17.023 -2.181 -3.731 1.00 0.00 C ATOM 69 CG LYS A 5 -18.207 -2.989 -4.264 1.00 0.00 C ATOM 70 CD LYS A 5 -18.593 -2.472 -5.652 1.00 0.00 C ATOM 71 CE LYS A 5 -19.595 -3.434 -6.295 1.00 0.00 C ATOM 72 NZ LYS A 5 -20.576 -3.889 -5.270 1.00 0.00 N ATOM 0 H LYS A 5 -18.545 -3.016 -1.149 1.00 0.00 H new ATOM 0 HA LYS A 5 -16.586 -3.522 -2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -17.197 -1.116 -3.887 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -16.117 -2.440 -4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -17.945 -4.046 -4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -19.055 -2.904 -3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -19.029 -1.476 -5.572 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.705 -2.383 -6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -20.114 -2.940 -7.116 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.072 -4.291 -6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -21.429 -4.251 -5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -20.152 -4.644 -4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -20.833 -3.090 -4.656 1.00 0.00 H new ATOM 86 N ILE A 6 -15.618 -1.513 -0.371 1.00 0.00 N ATOM 87 CA ILE A 6 -14.569 -0.725 0.266 1.00 0.00 C ATOM 88 C ILE A 6 -13.327 -1.577 0.507 1.00 0.00 C ATOM 89 O ILE A 6 -12.200 -1.090 0.411 1.00 0.00 O ATOM 90 CB ILE A 6 -15.071 -0.168 1.600 1.00 0.00 C ATOM 91 CG1 ILE A 6 -13.998 0.735 2.211 1.00 0.00 C ATOM 92 CG2 ILE A 6 -15.368 -1.325 2.556 1.00 0.00 C ATOM 93 CD1 ILE A 6 -14.551 1.404 3.471 1.00 0.00 C ATOM 0 H ILE A 6 -16.267 -1.960 0.277 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.308 0.099 -0.399 1.00 0.00 H new ATOM 0 HB ILE A 6 -15.981 0.409 1.434 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.112 0.150 2.456 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.691 1.492 1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.726 -0.929 3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -16.132 -1.969 2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.458 -1.902 2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.787 2.047 3.907 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.424 2.002 3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.836 0.639 4.194 1.00 0.00 H new ATOM 105 N LYS A 7 -13.540 -2.850 0.820 1.00 0.00 N ATOM 106 CA LYS A 7 -12.428 -3.760 1.073 1.00 0.00 C ATOM 107 C LYS A 7 -11.653 -4.029 -0.214 1.00 0.00 C ATOM 108 O LYS A 7 -10.423 -3.996 -0.227 1.00 0.00 O ATOM 109 CB LYS A 7 -12.950 -5.079 1.646 1.00 0.00 C ATOM 110 CG LYS A 7 -13.859 -5.763 0.619 1.00 0.00 C ATOM 111 CD LYS A 7 -14.704 -6.841 1.310 1.00 0.00 C ATOM 112 CE LYS A 7 -15.995 -6.219 1.851 1.00 0.00 C ATOM 113 NZ LYS A 7 -16.818 -7.274 2.507 1.00 0.00 N ATOM 0 H LYS A 7 -14.464 -3.273 0.904 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.758 -3.294 1.795 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.115 -5.732 1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.501 -4.894 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.509 -5.026 0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.257 -6.211 -0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.941 -7.638 0.605 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.138 -7.293 2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.760 -5.430 2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.557 -5.757 1.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.695 -6.852 2.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.053 -8.012 1.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.281 -7.695 3.292 1.00 0.00 H new ATOM 127 N ALA A 8 -12.381 -4.297 -1.293 1.00 0.00 N ATOM 128 CA ALA A 8 -11.750 -4.570 -2.577 1.00 0.00 C ATOM 129 C ALA A 8 -11.151 -3.299 -3.159 1.00 0.00 C ATOM 130 O ALA A 8 -10.131 -3.334 -3.849 1.00 0.00 O ATOM 131 CB ALA A 8 -12.775 -5.151 -3.552 1.00 0.00 C ATOM 0 H ALA A 8 -13.400 -4.331 -1.304 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.951 -5.295 -2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.294 -5.352 -4.509 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.177 -6.079 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.586 -4.437 -3.696 1.00 0.00 H new ATOM 137 N ALA A 9 -11.798 -2.182 -2.876 1.00 0.00 N ATOM 138 CA ALA A 9 -11.342 -0.893 -3.367 1.00 0.00 C ATOM 139 C ALA A 9 -10.098 -0.437 -2.613 1.00 0.00 C ATOM 140 O ALA A 9 -9.040 -0.230 -3.208 1.00 0.00 O ATOM 141 CB ALA A 9 -12.449 0.150 -3.207 1.00 0.00 C ATOM 0 H ALA A 9 -12.643 -2.142 -2.307 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.092 -0.999 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.098 1.113 -3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.326 -0.160 -3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.713 0.241 -2.153 1.00 0.00 H new ATOM 147 N GLY A 10 -10.232 -0.279 -1.300 1.00 0.00 N ATOM 148 CA GLY A 10 -9.113 0.155 -0.473 1.00 0.00 C ATOM 149 C GLY A 10 -7.856 -0.642 -0.797 1.00 0.00 C ATOM 150 O GLY A 10 -6.842 -0.079 -1.207 1.00 0.00 O ATOM 0 H GLY A 10 -11.099 -0.444 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.927 1.217 -0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.365 0.032 0.580 1.00 0.00 H new ATOM 154 N LYS A 11 -7.928 -1.956 -0.611 1.00 0.00 N ATOM 155 CA LYS A 11 -6.785 -2.815 -0.892 1.00 0.00 C ATOM 156 C LYS A 11 -6.176 -2.442 -2.239 1.00 0.00 C ATOM 157 O LYS A 11 -4.956 -2.439 -2.402 1.00 0.00 O ATOM 158 CB LYS A 11 -7.228 -4.286 -0.901 1.00 0.00 C ATOM 159 CG LYS A 11 -6.075 -5.184 -0.445 1.00 0.00 C ATOM 160 CD LYS A 11 -6.568 -6.631 -0.330 1.00 0.00 C ATOM 161 CE LYS A 11 -5.581 -7.446 0.509 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.130 -8.814 0.729 1.00 0.00 N ATOM 0 H LYS A 11 -8.756 -2.444 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.033 -2.677 -0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.086 -4.420 -0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.548 -4.572 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.251 -5.125 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.692 -4.842 0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.556 -6.653 0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.668 -7.072 -1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.618 -7.506 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.407 -6.954 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.460 -9.369 1.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.039 -8.747 1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.274 -9.282 -0.189 1.00 0.00 H new ATOM 176 N GLU A 12 -7.037 -2.113 -3.196 1.00 0.00 N ATOM 177 CA GLU A 12 -6.580 -1.723 -4.519 1.00 0.00 C ATOM 178 C GLU A 12 -6.132 -0.267 -4.505 1.00 0.00 C ATOM 179 O GLU A 12 -5.355 0.164 -5.355 1.00 0.00 O ATOM 180 CB GLU A 12 -7.704 -1.908 -5.541 1.00 0.00 C ATOM 181 CG GLU A 12 -7.884 -3.397 -5.842 1.00 0.00 C ATOM 182 CD GLU A 12 -6.744 -3.892 -6.725 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.905 -3.082 -7.085 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.726 -5.073 -7.028 1.00 0.00 O ATOM 0 H GLU A 12 -8.050 -2.109 -3.078 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.738 -2.355 -4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.633 -1.490 -5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.468 -1.367 -6.458 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.907 -3.964 -4.912 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.839 -3.563 -6.340 1.00 0.00 H new ATOM 191 N ALA A 13 -6.623 0.487 -3.526 1.00 0.00 N ATOM 192 CA ALA A 13 -6.259 1.893 -3.405 1.00 0.00 C ATOM 193 C ALA A 13 -4.952 2.032 -2.632 1.00 0.00 C ATOM 194 O ALA A 13 -4.245 3.031 -2.760 1.00 0.00 O ATOM 195 CB ALA A 13 -7.369 2.663 -2.686 1.00 0.00 C ATOM 0 H ALA A 13 -7.268 0.151 -2.811 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.127 2.307 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.087 3.713 -2.601 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.296 2.581 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.516 2.245 -1.690 1.00 0.00 H new ATOM 201 N ALA A 14 -4.638 1.019 -1.825 1.00 0.00 N ATOM 202 CA ALA A 14 -3.413 1.036 -1.032 1.00 0.00 C ATOM 203 C ALA A 14 -2.265 0.382 -1.798 1.00 0.00 C ATOM 204 O ALA A 14 -1.104 0.493 -1.403 1.00 0.00 O ATOM 205 CB ALA A 14 -3.636 0.293 0.285 1.00 0.00 C ATOM 0 H ALA A 14 -5.211 0.184 -1.705 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.151 2.074 -0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.718 0.309 0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.434 0.779 0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.915 -0.740 0.077 1.00 0.00 H new ATOM 211 N LYS A 15 -2.595 -0.298 -2.892 1.00 0.00 N ATOM 212 CA LYS A 15 -1.578 -0.963 -3.699 1.00 0.00 C ATOM 213 C LYS A 15 -0.455 0.008 -4.050 1.00 0.00 C ATOM 214 O LYS A 15 0.690 -0.400 -4.241 1.00 0.00 O ATOM 215 CB LYS A 15 -2.206 -1.527 -4.981 1.00 0.00 C ATOM 216 CG LYS A 15 -2.462 -0.397 -5.984 1.00 0.00 C ATOM 217 CD LYS A 15 -3.227 -0.948 -7.190 1.00 0.00 C ATOM 218 CE LYS A 15 -3.177 0.066 -8.335 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.673 1.387 -7.855 1.00 0.00 N ATOM 0 H LYS A 15 -3.549 -0.403 -3.237 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.158 -1.785 -3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.544 -2.272 -5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.142 -2.033 -4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.034 0.401 -5.511 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.516 0.038 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.790 -1.894 -7.509 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.262 -1.151 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.156 0.162 -8.705 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.787 -0.282 -9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.189 1.864 -8.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.310 1.245 -7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.867 1.975 -7.562 1.00 0.00 H new ATOM 233 N ALA A 16 -0.787 1.294 -4.120 1.00 0.00 N ATOM 234 CA ALA A 16 0.209 2.310 -4.436 1.00 0.00 C ATOM 235 C ALA A 16 1.314 2.275 -3.396 1.00 0.00 C ATOM 236 O ALA A 16 2.471 1.986 -3.701 1.00 0.00 O ATOM 237 CB ALA A 16 -0.442 3.693 -4.444 1.00 0.00 C ATOM 0 H ALA A 16 -1.729 1.654 -3.964 1.00 0.00 H new ATOM 0 HA ALA A 16 0.628 2.107 -5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.309 4.447 -4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.232 3.719 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.867 3.901 -3.462 1.00 0.00 H new ATOM 243 N ALA A 17 0.935 2.555 -2.157 1.00 0.00 N ATOM 244 CA ALA A 17 1.886 2.538 -1.054 1.00 0.00 C ATOM 245 C ALA A 17 2.708 1.264 -1.107 1.00 0.00 C ATOM 246 O ALA A 17 3.938 1.292 -1.106 1.00 0.00 O ATOM 247 CB ALA A 17 1.134 2.587 0.272 1.00 0.00 C ATOM 0 H ALA A 17 -0.020 2.796 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 17 2.543 3.404 -1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.848 2.574 1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.541 3.500 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.475 1.722 0.349 1.00 0.00 H new ATOM 253 N ALA A 18 1.995 0.152 -1.152 1.00 0.00 N ATOM 254 CA ALA A 18 2.613 -1.170 -1.208 1.00 0.00 C ATOM 255 C ALA A 18 3.967 -1.122 -1.916 1.00 0.00 C ATOM 256 O ALA A 18 4.969 -1.601 -1.385 1.00 0.00 O ATOM 257 CB ALA A 18 1.681 -2.140 -1.941 1.00 0.00 C ATOM 0 H ALA A 18 0.975 0.135 -1.151 1.00 0.00 H new ATOM 0 HA ALA A 18 2.778 -1.513 -0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.143 -3.127 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.732 -2.205 -1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.504 -1.779 -2.954 1.00 0.00 H new ATOM 263 N LYS A 19 3.995 -0.541 -3.114 1.00 0.00 N ATOM 264 CA LYS A 19 5.238 -0.440 -3.870 1.00 0.00 C ATOM 265 C LYS A 19 6.101 0.688 -3.318 1.00 0.00 C ATOM 266 O LYS A 19 7.143 0.449 -2.707 1.00 0.00 O ATOM 267 CB LYS A 19 4.952 -0.171 -5.354 1.00 0.00 C ATOM 268 CG LYS A 19 3.748 -0.998 -5.835 1.00 0.00 C ATOM 269 CD LYS A 19 2.666 -0.053 -6.359 1.00 0.00 C ATOM 270 CE LYS A 19 1.518 -0.867 -6.958 1.00 0.00 C ATOM 271 NZ LYS A 19 1.171 -1.988 -6.040 1.00 0.00 N ATOM 0 H LYS A 19 3.180 -0.138 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 19 5.767 -1.388 -3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.754 0.890 -5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.831 -0.419 -5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.056 -1.688 -6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.356 -1.601 -5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.295 0.576 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.085 0.613 -7.113 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.648 -0.229 -7.114 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.806 -1.258 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.317 -2.469 -6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.960 -2.665 -6.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.994 -1.613 -5.086 1.00 0.00 H new ATOM 285 N ALA A 20 5.656 1.918 -3.546 1.00 0.00 N ATOM 286 CA ALA A 20 6.389 3.090 -3.077 1.00 0.00 C ATOM 287 C ALA A 20 6.797 2.927 -1.615 1.00 0.00 C ATOM 288 O ALA A 20 7.600 3.703 -1.096 1.00 0.00 O ATOM 289 CB ALA A 20 5.525 4.342 -3.230 1.00 0.00 C ATOM 0 H ALA A 20 4.795 2.130 -4.050 1.00 0.00 H new ATOM 0 HA ALA A 20 7.290 3.192 -3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.079 5.212 -2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.265 4.478 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.614 4.230 -2.642 1.00 0.00 H new ATOM 295 N ALA A 21 6.238 1.917 -0.956 1.00 0.00 N ATOM 296 CA ALA A 21 6.552 1.666 0.446 1.00 0.00 C ATOM 297 C ALA A 21 7.895 0.955 0.575 1.00 0.00 C ATOM 298 O ALA A 21 8.868 1.531 1.061 1.00 0.00 O ATOM 299 CB ALA A 21 5.455 0.809 1.080 1.00 0.00 C ATOM 0 H ALA A 21 5.571 1.264 -1.366 1.00 0.00 H new ATOM 0 HA ALA A 21 6.610 2.623 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.696 0.625 2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.501 1.332 1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.385 -0.142 0.552 1.00 0.00 H new ATOM 305 N GLY A 22 7.941 -0.297 0.136 1.00 0.00 N ATOM 306 CA GLY A 22 9.170 -1.078 0.207 1.00 0.00 C ATOM 307 C GLY A 22 10.350 -0.286 -0.346 1.00 0.00 C ATOM 308 O GLY A 22 11.384 -0.155 0.308 1.00 0.00 O ATOM 0 H GLY A 22 7.147 -0.791 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.368 -1.359 1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.051 -2.003 -0.357 1.00 0.00 H new ATOM 312 N LYS A 23 10.188 0.241 -1.555 1.00 0.00 N ATOM 313 CA LYS A 23 11.248 1.019 -2.188 1.00 0.00 C ATOM 314 C LYS A 23 11.921 1.941 -1.173 1.00 0.00 C ATOM 315 O LYS A 23 13.075 1.732 -0.799 1.00 0.00 O ATOM 316 CB LYS A 23 10.664 1.848 -3.338 1.00 0.00 C ATOM 317 CG LYS A 23 11.751 2.130 -4.379 1.00 0.00 C ATOM 318 CD LYS A 23 12.910 2.885 -3.722 1.00 0.00 C ATOM 319 CE LYS A 23 13.754 3.568 -4.800 1.00 0.00 C ATOM 320 NZ LYS A 23 14.866 4.322 -4.156 1.00 0.00 N ATOM 0 H LYS A 23 9.340 0.145 -2.113 1.00 0.00 H new ATOM 0 HA LYS A 23 11.998 0.332 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.835 1.312 -3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.263 2.786 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.110 1.194 -4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.339 2.718 -5.199 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.524 3.627 -3.023 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.527 2.195 -3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 23 14.155 2.824 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.134 4.245 -5.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.440 4.787 -4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.473 5.041 -3.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.462 3.665 -3.613 1.00 0.00 H new ATOM 334 N ALA A 24 11.193 2.964 -0.738 1.00 0.00 N ATOM 335 CA ALA A 24 11.729 3.918 0.227 1.00 0.00 C ATOM 336 C ALA A 24 12.126 3.221 1.526 1.00 0.00 C ATOM 337 O ALA A 24 12.825 3.797 2.358 1.00 0.00 O ATOM 338 CB ALA A 24 10.688 4.998 0.524 1.00 0.00 C ATOM 0 H ALA A 24 10.236 3.154 -1.036 1.00 0.00 H new ATOM 0 HA ALA A 24 12.619 4.374 -0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.095 5.707 1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.435 5.523 -0.397 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.791 4.535 0.936 1.00 0.00 H new ATOM 344 N ALA A 25 11.674 1.982 1.699 1.00 0.00 N ATOM 345 CA ALA A 25 11.993 1.230 2.908 1.00 0.00 C ATOM 346 C ALA A 25 13.435 0.728 2.865 1.00 0.00 C ATOM 347 O ALA A 25 14.171 0.843 3.845 1.00 0.00 O ATOM 348 CB ALA A 25 11.035 0.044 3.059 1.00 0.00 C ATOM 0 H ALA A 25 11.093 1.483 1.026 1.00 0.00 H new ATOM 0 HA ALA A 25 11.880 1.894 3.765 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.282 -0.510 3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.010 0.410 3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.130 -0.613 2.194 1.00 0.00 H new ATOM 354 N LEU A 26 13.832 0.171 1.724 1.00 0.00 N ATOM 355 CA LEU A 26 15.189 -0.343 1.572 1.00 0.00 C ATOM 356 C LEU A 26 16.202 0.794 1.659 1.00 0.00 C ATOM 357 O LEU A 26 17.358 0.581 2.026 1.00 0.00 O ATOM 358 CB LEU A 26 15.334 -1.059 0.225 1.00 0.00 C ATOM 359 CG LEU A 26 14.463 -2.322 0.209 1.00 0.00 C ATOM 360 CD1 LEU A 26 13.494 -2.278 -0.976 1.00 0.00 C ATOM 361 CD2 LEU A 26 15.353 -3.564 0.084 1.00 0.00 C ATOM 0 H LEU A 26 13.241 0.065 0.900 1.00 0.00 H new ATOM 0 HA LEU A 26 15.381 -1.051 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 26 15.038 -0.392 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 26 16.377 -1.324 0.055 1.00 0.00 H new ATOM 0 HG LEU A 26 13.896 -2.368 1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.881 -3.179 -0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.852 -1.402 -0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.059 -2.222 -1.906 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.730 -4.458 0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.926 -3.509 -0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.037 -3.608 0.932 1.00 0.00 H new ATOM 373 N ASN A 27 15.762 2.000 1.317 1.00 0.00 N ATOM 374 CA ASN A 27 16.640 3.164 1.359 1.00 0.00 C ATOM 375 C ASN A 27 17.203 3.359 2.763 1.00 0.00 C ATOM 376 O ASN A 27 18.409 3.531 2.941 1.00 0.00 O ATOM 377 CB ASN A 27 15.868 4.416 0.938 1.00 0.00 C ATOM 378 CG ASN A 27 16.814 5.609 0.855 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.725 5.738 1.672 1.00 0.00 O ATOM 380 ND2 ASN A 27 16.652 6.493 -0.091 1.00 0.00 N ATOM 0 H ASN A 27 14.810 2.197 1.010 1.00 0.00 H new ATOM 0 HA ASN A 27 17.466 2.998 0.668 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.391 4.251 -0.028 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.073 4.621 1.655 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.281 7.293 -0.154 1.00 0.00 H new ATOM 0 HD22 ASN A 27 15.896 6.384 -0.767 1.00 0.00 H new ATOM 387 N ALA A 28 16.321 3.331 3.758 1.00 0.00 N ATOM 388 CA ALA A 28 16.742 3.507 5.143 1.00 0.00 C ATOM 389 C ALA A 28 17.757 2.439 5.537 1.00 0.00 C ATOM 390 O ALA A 28 18.940 2.728 5.708 1.00 0.00 O ATOM 391 CB ALA A 28 15.528 3.429 6.072 1.00 0.00 C ATOM 0 H ALA A 28 15.319 3.189 3.632 1.00 0.00 H new ATOM 0 HA ALA A 28 17.210 4.487 5.238 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.851 3.561 7.105 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.818 4.214 5.810 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.049 2.456 5.964 1.00 0.00 H new ATOM 397 N VAL A 29 17.286 1.203 5.677 1.00 0.00 N ATOM 398 CA VAL A 29 18.164 0.099 6.050 1.00 0.00 C ATOM 399 C VAL A 29 19.480 0.180 5.286 1.00 0.00 C ATOM 400 O VAL A 29 20.548 -0.088 5.837 1.00 0.00 O ATOM 401 CB VAL A 29 17.480 -1.237 5.754 1.00 0.00 C ATOM 402 CG1 VAL A 29 18.281 -2.374 6.391 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.065 -1.224 6.336 1.00 0.00 C ATOM 0 H VAL A 29 16.310 0.942 5.539 1.00 0.00 H new ATOM 0 HA VAL A 29 18.372 0.170 7.118 1.00 0.00 H new ATOM 0 HB VAL A 29 17.430 -1.388 4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.793 -3.326 6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.290 -2.384 5.978 1.00 0.00 H new ATOM 0 HG13 VAL A 29 18.332 -2.224 7.469 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.576 -2.175 6.126 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.116 -1.073 7.414 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.493 -0.414 5.883 1.00 0.00 H new ATOM 413 N SER A 30 19.397 0.551 4.012 1.00 0.00 N ATOM 414 CA SER A 30 20.588 0.666 3.181 1.00 0.00 C ATOM 415 C SER A 30 21.498 1.775 3.701 1.00 0.00 C ATOM 416 O SER A 30 22.705 1.584 3.848 1.00 0.00 O ATOM 417 CB SER A 30 20.190 0.966 1.736 1.00 0.00 C ATOM 418 OG SER A 30 19.484 -0.146 1.203 1.00 0.00 O ATOM 0 H SER A 30 18.523 0.776 3.536 1.00 0.00 H new ATOM 0 HA SER A 30 21.128 -0.280 3.219 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.567 1.860 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 30 21.078 1.169 1.137 1.00 0.00 H new ATOM 0 HG SER A 30 18.524 0.049 1.197 1.00 0.00 H new ATOM 424 N GLU A 31 20.910 2.933 3.980 1.00 0.00 N ATOM 425 CA GLU A 31 21.676 4.066 4.484 1.00 0.00 C ATOM 426 C GLU A 31 22.319 3.724 5.824 1.00 0.00 C ATOM 427 O GLU A 31 23.481 4.046 6.066 1.00 0.00 O ATOM 428 CB GLU A 31 20.764 5.283 4.648 1.00 0.00 C ATOM 429 CG GLU A 31 21.616 6.535 4.870 1.00 0.00 C ATOM 430 CD GLU A 31 22.320 6.922 3.573 1.00 0.00 C ATOM 431 OE1 GLU A 31 22.057 6.286 2.566 1.00 0.00 O ATOM 432 OE2 GLU A 31 23.112 7.849 3.607 1.00 0.00 O ATOM 0 H GLU A 31 19.912 3.111 3.867 1.00 0.00 H new ATOM 0 HA GLU A 31 22.462 4.297 3.765 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.142 5.406 3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.090 5.135 5.492 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.987 7.357 5.212 1.00 0.00 H new ATOM 0 HG3 GLU A 31 22.352 6.350 5.652 1.00 0.00 H new ATOM 439 N ALA A 32 21.553 3.069 6.692 1.00 0.00 N ATOM 440 CA ALA A 32 22.056 2.686 8.005 1.00 0.00 C ATOM 441 C ALA A 32 23.452 2.081 7.888 1.00 0.00 C ATOM 442 O ALA A 32 24.444 2.703 8.270 1.00 0.00 O ATOM 443 CB ALA A 32 21.112 1.672 8.651 1.00 0.00 C ATOM 0 H ALA A 32 20.588 2.794 6.510 1.00 0.00 H new ATOM 0 HA ALA A 32 22.110 3.579 8.627 1.00 0.00 H new ATOM 0 HB1 ALA A 32 21.496 1.391 9.632 1.00 0.00 H new ATOM 0 HB2 ALA A 32 20.122 2.115 8.762 1.00 0.00 H new ATOM 0 HB3 ALA A 32 21.044 0.785 8.021 1.00 0.00 H new ATOM 449 N VAL A 33 23.521 0.865 7.355 1.00 0.00 N ATOM 450 CA VAL A 33 24.800 0.184 7.191 1.00 0.00 C ATOM 451 C VAL A 33 25.519 0.688 5.943 1.00 0.00 C ATOM 452 O VAL A 33 26.467 1.467 6.041 1.00 0.00 O ATOM 453 CB VAL A 33 24.575 -1.325 7.077 1.00 0.00 C ATOM 454 CG1 VAL A 33 25.916 -2.052 7.198 1.00 0.00 C ATOM 455 CG2 VAL A 33 23.644 -1.787 8.200 1.00 0.00 C ATOM 0 H VAL A 33 22.712 0.334 7.031 1.00 0.00 H new ATOM 0 HA VAL A 33 25.418 0.395 8.063 1.00 0.00 H new ATOM 0 HB VAL A 33 24.123 -1.553 6.111 1.00 0.00 H new ATOM 0 HG11 VAL A 33 25.756 -3.127 7.117 1.00 0.00 H new ATOM 0 HG12 VAL A 33 26.582 -1.723 6.400 1.00 0.00 H new ATOM 0 HG13 VAL A 33 26.367 -1.824 8.164 1.00 0.00 H new ATOM 0 HG21 VAL A 33 23.483 -2.862 8.120 1.00 0.00 H new ATOM 0 HG22 VAL A 33 24.097 -1.559 9.165 1.00 0.00 H new ATOM 0 HG23 VAL A 33 22.688 -1.270 8.116 1.00 0.00 H new HETATM 465 N NH2 A 34 25.119 0.287 4.768 1.00 0.00 N TER 468 NH2 A 34