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= 0.00319 USER MOD Single : A 5 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.038) USER MOD Single : A 7 LYS NZ :NH3+ -153:sc= -0.192 (180deg=-0.908) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0865 (180deg=-0.658) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.0594) USER MOD Single : A 27 ASN : amide:sc= -1.59! C(o=-1.6!,f=-3.9!) USER MOD Single : A 30 SER OG : rot -65:sc= 0.3 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.060 4.908 3.312 1.00 0.00 N ATOM 2 CA GLY A 1 -20.233 5.134 2.420 1.00 0.00 C ATOM 3 C GLY A 1 -21.111 3.888 2.405 1.00 0.00 C ATOM 4 O GLY A 1 -20.985 3.040 1.522 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.462 5.759 3.321 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.391 4.707 4.277 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.507 4.100 2.961 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.808 5.992 2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.895 5.366 1.410 1.00 0.00 H new ATOM 10 N LEU A 2 -22.002 3.786 3.386 1.00 0.00 N ATOM 11 CA LEU A 2 -22.897 2.637 3.471 1.00 0.00 C ATOM 12 C LEU A 2 -22.110 1.335 3.359 1.00 0.00 C ATOM 13 O LEU A 2 -22.680 0.277 3.091 1.00 0.00 O ATOM 14 CB LEU A 2 -23.939 2.703 2.349 1.00 0.00 C ATOM 15 CG LEU A 2 -24.731 4.015 2.452 1.00 0.00 C ATOM 16 CD1 LEU A 2 -25.289 4.387 1.075 1.00 0.00 C ATOM 17 CD2 LEU A 2 -25.894 3.841 3.436 1.00 0.00 C ATOM 0 H LEU A 2 -22.123 4.477 4.126 1.00 0.00 H new ATOM 0 HA LEU A 2 -23.400 2.663 4.438 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -23.447 2.640 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -24.616 1.852 2.419 1.00 0.00 H new ATOM 0 HG LEU A 2 -24.069 4.805 2.806 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -25.851 5.318 1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -24.466 4.515 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -25.948 3.593 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -26.454 4.774 3.507 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -26.553 3.048 3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -25.503 3.577 4.419 1.00 0.00 H new ATOM 29 N TRP A 3 -20.799 1.421 3.562 1.00 0.00 N ATOM 30 CA TRP A 3 -19.944 0.242 3.477 1.00 0.00 C ATOM 31 C TRP A 3 -20.304 -0.595 2.254 1.00 0.00 C ATOM 32 O TRP A 3 -20.778 -1.724 2.380 1.00 0.00 O ATOM 33 CB TRP A 3 -20.095 -0.608 4.739 1.00 0.00 C ATOM 34 CG TRP A 3 -19.528 0.131 5.910 1.00 0.00 C ATOM 35 CD1 TRP A 3 -18.244 0.543 6.021 1.00 0.00 C ATOM 36 CD2 TRP A 3 -20.199 0.548 7.134 1.00 0.00 C ATOM 37 NE1 TRP A 3 -18.085 1.187 7.235 1.00 0.00 N ATOM 38 CE2 TRP A 3 -19.262 1.216 7.956 1.00 0.00 C ATOM 39 CE3 TRP A 3 -21.517 0.413 7.605 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -19.619 1.733 9.202 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -21.880 0.932 8.859 1.00 0.00 C ATOM 42 CH2 TRP A 3 -20.934 1.590 9.656 1.00 0.00 C ATOM 0 H TRP A 3 -20.309 2.287 3.785 1.00 0.00 H new ATOM 0 HA TRP A 3 -18.910 0.575 3.385 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.147 -0.835 4.913 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -19.580 -1.560 4.613 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -17.470 0.394 5.283 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -17.206 1.591 7.558 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -22.254 -0.093 6.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -18.885 2.240 9.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -22.895 0.823 9.211 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -21.220 1.986 10.619 1.00 0.00 H new ATOM 53 N SER A 4 -20.077 -0.032 1.070 1.00 0.00 N ATOM 54 CA SER A 4 -20.383 -0.733 -0.173 1.00 0.00 C ATOM 55 C SER A 4 -19.177 -1.543 -0.642 1.00 0.00 C ATOM 56 O SER A 4 -18.733 -1.409 -1.782 1.00 0.00 O ATOM 57 CB SER A 4 -20.774 0.273 -1.255 1.00 0.00 C ATOM 58 OG SER A 4 -19.748 1.247 -1.383 1.00 0.00 O ATOM 0 H SER A 4 -19.685 0.901 0.946 1.00 0.00 H new ATOM 0 HA SER A 4 -21.215 -1.413 0.010 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.926 -0.239 -2.205 1.00 0.00 H new ATOM 0 HB3 SER A 4 -21.718 0.754 -0.997 1.00 0.00 H new ATOM 0 HG SER A 4 -19.995 1.893 -2.077 1.00 0.00 H new ATOM 64 N LYS A 5 -18.652 -2.383 0.245 1.00 0.00 N ATOM 65 CA LYS A 5 -17.498 -3.208 -0.091 1.00 0.00 C ATOM 66 C LYS A 5 -16.440 -2.381 -0.815 1.00 0.00 C ATOM 67 O LYS A 5 -15.929 -2.786 -1.859 1.00 0.00 O ATOM 68 CB LYS A 5 -17.931 -4.375 -0.981 1.00 0.00 C ATOM 69 CG LYS A 5 -18.811 -5.333 -0.176 1.00 0.00 C ATOM 70 CD LYS A 5 -19.239 -6.502 -1.066 1.00 0.00 C ATOM 71 CE LYS A 5 -20.216 -7.396 -0.300 1.00 0.00 C ATOM 72 NZ LYS A 5 -19.469 -8.197 0.710 1.00 0.00 N ATOM 0 H LYS A 5 -19.004 -2.509 1.194 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.071 -3.595 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -18.479 -4.002 -1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -17.055 -4.901 -1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.265 -5.703 0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -19.689 -4.808 0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -19.709 -6.127 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -18.366 -7.078 -1.372 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -20.974 -6.787 0.192 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -20.738 -8.058 -0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.114 -8.877 1.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.696 -8.711 0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.075 -7.563 1.434 1.00 0.00 H new ATOM 86 N ILE A 6 -16.118 -1.221 -0.253 1.00 0.00 N ATOM 87 CA ILE A 6 -15.119 -0.344 -0.854 1.00 0.00 C ATOM 88 C ILE A 6 -13.718 -0.910 -0.652 1.00 0.00 C ATOM 89 O ILE A 6 -12.749 -0.416 -1.228 1.00 0.00 O ATOM 90 CB ILE A 6 -15.205 1.049 -0.226 1.00 0.00 C ATOM 91 CG1 ILE A 6 -16.623 1.600 -0.404 1.00 0.00 C ATOM 92 CG2 ILE A 6 -14.207 1.984 -0.913 1.00 0.00 C ATOM 93 CD1 ILE A 6 -16.811 2.825 0.493 1.00 0.00 C ATOM 0 H ILE A 6 -16.530 -0.868 0.611 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.318 -0.274 -1.923 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.968 0.983 0.836 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -16.791 1.870 -1.446 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.356 0.835 -0.151 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.269 2.976 -0.465 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.197 1.593 -0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.443 2.051 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -17.820 3.217 0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -16.660 2.540 1.534 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.087 3.592 0.218 1.00 0.00 H new ATOM 105 N LYS A 7 -13.618 -1.947 0.172 1.00 0.00 N ATOM 106 CA LYS A 7 -12.330 -2.574 0.445 1.00 0.00 C ATOM 107 C LYS A 7 -11.669 -3.038 -0.850 1.00 0.00 C ATOM 108 O LYS A 7 -10.445 -3.010 -0.976 1.00 0.00 O ATOM 109 CB LYS A 7 -12.521 -3.770 1.381 1.00 0.00 C ATOM 110 CG LYS A 7 -12.957 -3.274 2.760 1.00 0.00 C ATOM 111 CD LYS A 7 -13.330 -4.470 3.638 1.00 0.00 C ATOM 112 CE LYS A 7 -13.540 -4.000 5.079 1.00 0.00 C ATOM 113 NZ LYS A 7 -12.267 -3.434 5.608 1.00 0.00 N ATOM 0 H LYS A 7 -14.408 -2.369 0.660 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.684 -1.837 0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.270 -4.448 0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.592 -4.334 1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.152 -2.705 3.225 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.809 -2.601 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.238 -4.941 3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.542 -5.222 3.601 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.328 -3.248 5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.866 -4.834 5.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.244 -3.538 6.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.461 -3.943 5.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.206 -2.426 5.360 1.00 0.00 H new ATOM 127 N ALA A 8 -12.485 -3.466 -1.807 1.00 0.00 N ATOM 128 CA ALA A 8 -11.964 -3.936 -3.086 1.00 0.00 C ATOM 129 C ALA A 8 -11.189 -2.832 -3.788 1.00 0.00 C ATOM 130 O ALA A 8 -10.219 -3.090 -4.502 1.00 0.00 O ATOM 131 CB ALA A 8 -13.113 -4.404 -3.980 1.00 0.00 C ATOM 0 H ALA A 8 -13.501 -3.497 -1.723 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.290 -4.771 -2.895 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.714 -4.753 -4.932 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.647 -5.218 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.798 -3.575 -4.156 1.00 0.00 H new ATOM 137 N ALA A 9 -11.630 -1.603 -3.579 1.00 0.00 N ATOM 138 CA ALA A 9 -10.986 -0.451 -4.187 1.00 0.00 C ATOM 139 C ALA A 9 -9.667 -0.141 -3.490 1.00 0.00 C ATOM 140 O ALA A 9 -8.677 0.202 -4.138 1.00 0.00 O ATOM 141 CB ALA A 9 -11.909 0.766 -4.105 1.00 0.00 C ATOM 0 H ALA A 9 -12.433 -1.377 -2.992 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.782 -0.683 -5.232 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.419 1.626 -4.563 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.838 0.554 -4.633 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.128 0.987 -3.060 1.00 0.00 H new ATOM 147 N GLY A 10 -9.660 -0.264 -2.167 1.00 0.00 N ATOM 148 CA GLY A 10 -8.456 0.007 -1.392 1.00 0.00 C ATOM 149 C GLY A 10 -7.262 -0.748 -1.959 1.00 0.00 C ATOM 150 O GLY A 10 -6.260 -0.146 -2.340 1.00 0.00 O ATOM 0 H GLY A 10 -10.468 -0.547 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.250 1.077 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.615 -0.283 -0.353 1.00 0.00 H new ATOM 154 N LYS A 11 -7.376 -2.072 -2.014 1.00 0.00 N ATOM 155 CA LYS A 11 -6.295 -2.894 -2.543 1.00 0.00 C ATOM 156 C LYS A 11 -5.765 -2.283 -3.837 1.00 0.00 C ATOM 157 O LYS A 11 -4.562 -2.286 -4.094 1.00 0.00 O ATOM 158 CB LYS A 11 -6.805 -4.323 -2.801 1.00 0.00 C ATOM 159 CG LYS A 11 -5.859 -5.348 -2.163 1.00 0.00 C ATOM 160 CD LYS A 11 -4.529 -5.363 -2.922 1.00 0.00 C ATOM 161 CE LYS A 11 -3.482 -6.113 -2.099 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.114 -7.298 -1.452 1.00 0.00 N ATOM 0 H LYS A 11 -8.196 -2.593 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.485 -2.934 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.808 -4.438 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.877 -4.503 -3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.689 -5.098 -1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.313 -6.339 -2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.657 -5.843 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.195 -4.343 -3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.659 -6.431 -2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.059 -5.454 -1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.375 -7.966 -1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.659 -6.991 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.750 -7.765 -2.129 1.00 0.00 H new ATOM 176 N GLU A 12 -6.678 -1.752 -4.644 1.00 0.00 N ATOM 177 CA GLU A 12 -6.304 -1.129 -5.903 1.00 0.00 C ATOM 178 C GLU A 12 -5.768 0.278 -5.656 1.00 0.00 C ATOM 179 O GLU A 12 -5.029 0.824 -6.475 1.00 0.00 O ATOM 180 CB GLU A 12 -7.517 -1.065 -6.834 1.00 0.00 C ATOM 181 CG GLU A 12 -7.763 -2.444 -7.451 1.00 0.00 C ATOM 182 CD GLU A 12 -6.709 -2.734 -8.514 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.938 -1.840 -8.817 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.690 -3.849 -9.011 1.00 0.00 O ATOM 0 H GLU A 12 -7.679 -1.742 -4.447 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.523 -1.728 -6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.398 -0.741 -6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.347 -0.329 -7.620 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.730 -3.210 -6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.758 -2.481 -7.894 1.00 0.00 H new ATOM 191 N ALA A 13 -6.143 0.858 -4.517 1.00 0.00 N ATOM 192 CA ALA A 13 -5.689 2.200 -4.170 1.00 0.00 C ATOM 193 C ALA A 13 -4.371 2.133 -3.407 1.00 0.00 C ATOM 194 O ALA A 13 -3.606 3.097 -3.383 1.00 0.00 O ATOM 195 CB ALA A 13 -6.744 2.902 -3.313 1.00 0.00 C ATOM 0 H ALA A 13 -6.754 0.423 -3.826 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.537 2.765 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.398 3.904 -3.058 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.678 2.972 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.909 2.331 -2.399 1.00 0.00 H new ATOM 201 N ALA A 14 -4.112 0.987 -2.785 1.00 0.00 N ATOM 202 CA ALA A 14 -2.883 0.799 -2.023 1.00 0.00 C ATOM 203 C ALA A 14 -1.797 0.192 -2.902 1.00 0.00 C ATOM 204 O ALA A 14 -0.611 0.270 -2.586 1.00 0.00 O ATOM 205 CB ALA A 14 -3.145 -0.119 -0.827 1.00 0.00 C ATOM 0 H ALA A 14 -4.734 0.178 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.546 1.772 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.222 -0.254 -0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.901 0.330 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.499 -1.087 -1.182 1.00 0.00 H new ATOM 211 N LYS A 15 -2.211 -0.416 -4.010 1.00 0.00 N ATOM 212 CA LYS A 15 -1.261 -1.035 -4.928 1.00 0.00 C ATOM 213 C LYS A 15 -0.079 -0.105 -5.180 1.00 0.00 C ATOM 214 O LYS A 15 1.071 -0.541 -5.181 1.00 0.00 O ATOM 215 CB LYS A 15 -1.956 -1.376 -6.252 1.00 0.00 C ATOM 216 CG LYS A 15 -2.198 -0.097 -7.062 1.00 0.00 C ATOM 217 CD LYS A 15 -3.093 -0.417 -8.261 1.00 0.00 C ATOM 218 CE LYS A 15 -3.279 0.841 -9.110 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.834 0.465 -10.442 1.00 0.00 N ATOM 0 H LYS A 15 -3.188 -0.493 -4.292 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.888 -1.954 -4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.342 -2.069 -6.827 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.904 -1.877 -6.056 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.668 0.660 -6.435 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.249 0.316 -7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.646 -1.210 -8.860 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.061 -0.783 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.952 1.536 -8.607 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.325 1.354 -9.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.961 1.321 -11.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.177 -0.182 -10.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.753 -0.006 -10.315 1.00 0.00 H new ATOM 233 N ALA A 16 -0.367 1.179 -5.376 1.00 0.00 N ATOM 234 CA ALA A 16 0.688 2.156 -5.610 1.00 0.00 C ATOM 235 C ALA A 16 1.676 2.114 -4.459 1.00 0.00 C ATOM 236 O ALA A 16 2.852 1.795 -4.636 1.00 0.00 O ATOM 237 CB ALA A 16 0.088 3.557 -5.714 1.00 0.00 C ATOM 0 H ALA A 16 -1.312 1.563 -5.377 1.00 0.00 H new ATOM 0 HA ALA A 16 1.199 1.916 -6.543 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.883 4.281 -5.889 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.620 3.589 -6.542 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.428 3.802 -4.785 1.00 0.00 H new ATOM 243 N ALA A 17 1.174 2.421 -3.274 1.00 0.00 N ATOM 244 CA ALA A 17 1.999 2.402 -2.074 1.00 0.00 C ATOM 245 C ALA A 17 2.763 1.094 -2.000 1.00 0.00 C ATOM 246 O ALA A 17 3.987 1.071 -1.878 1.00 0.00 O ATOM 247 CB ALA A 17 1.115 2.533 -0.837 1.00 0.00 C ATOM 0 H ALA A 17 0.202 2.686 -3.116 1.00 0.00 H new ATOM 0 HA ALA A 17 2.700 3.236 -2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.737 2.518 0.058 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.565 3.473 -0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.411 1.702 -0.803 1.00 0.00 H new ATOM 253 N ALA A 18 2.008 0.011 -2.076 1.00 0.00 N ATOM 254 CA ALA A 18 2.571 -1.337 -2.023 1.00 0.00 C ATOM 255 C ALA A 18 3.987 -1.368 -2.598 1.00 0.00 C ATOM 256 O ALA A 18 4.917 -1.845 -1.948 1.00 0.00 O ATOM 257 CB ALA A 18 1.675 -2.300 -2.809 1.00 0.00 C ATOM 0 H ALA A 18 0.993 0.035 -2.176 1.00 0.00 H new ATOM 0 HA ALA A 18 2.620 -1.646 -0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.097 -3.304 -2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.677 -2.307 -2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.613 -1.974 -3.847 1.00 0.00 H new ATOM 263 N LYS A 19 4.145 -0.855 -3.816 1.00 0.00 N ATOM 264 CA LYS A 19 5.454 -0.833 -4.457 1.00 0.00 C ATOM 265 C LYS A 19 6.294 0.310 -3.898 1.00 0.00 C ATOM 266 O LYS A 19 7.261 0.091 -3.171 1.00 0.00 O ATOM 267 CB LYS A 19 5.314 -0.655 -5.975 1.00 0.00 C ATOM 268 CG LYS A 19 4.121 -1.464 -6.512 1.00 0.00 C ATOM 269 CD LYS A 19 3.170 -0.525 -7.258 1.00 0.00 C ATOM 270 CE LYS A 19 2.062 -1.341 -7.929 1.00 0.00 C ATOM 271 NZ LYS A 19 1.307 -0.472 -8.874 1.00 0.00 N ATOM 0 H LYS A 19 3.391 -0.453 -4.373 1.00 0.00 H new ATOM 0 HA LYS A 19 5.944 -1.785 -4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.179 0.401 -6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.230 -0.978 -6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.471 -2.251 -7.179 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.598 -1.952 -5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.736 0.195 -6.564 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.720 0.045 -8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.492 -2.188 -8.463 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.388 -1.748 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.554 -1.026 -9.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.884 0.323 -8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.954 -0.104 -9.600 1.00 0.00 H new ATOM 285 N ALA A 20 5.913 1.532 -4.255 1.00 0.00 N ATOM 286 CA ALA A 20 6.631 2.717 -3.796 1.00 0.00 C ATOM 287 C ALA A 20 6.968 2.608 -2.311 1.00 0.00 C ATOM 288 O ALA A 20 7.814 3.343 -1.802 1.00 0.00 O ATOM 289 CB ALA A 20 5.782 3.966 -4.037 1.00 0.00 C ATOM 0 H ALA A 20 5.114 1.728 -4.858 1.00 0.00 H new ATOM 0 HA ALA A 20 7.561 2.792 -4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.324 4.847 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.572 4.063 -5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.844 3.880 -3.489 1.00 0.00 H new ATOM 295 N ALA A 21 6.302 1.687 -1.623 1.00 0.00 N ATOM 296 CA ALA A 21 6.539 1.492 -0.198 1.00 0.00 C ATOM 297 C ALA A 21 7.848 0.742 0.029 1.00 0.00 C ATOM 298 O ALA A 21 8.804 1.293 0.575 1.00 0.00 O ATOM 299 CB ALA A 21 5.384 0.704 0.421 1.00 0.00 C ATOM 0 H ALA A 21 5.599 1.068 -2.026 1.00 0.00 H new ATOM 0 HA ALA A 21 6.606 2.471 0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.569 0.563 1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.453 1.255 0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.305 -0.268 -0.065 1.00 0.00 H new ATOM 305 N GLY A 22 7.883 -0.518 -0.394 1.00 0.00 N ATOM 306 CA GLY A 22 9.079 -1.336 -0.230 1.00 0.00 C ATOM 307 C GLY A 22 10.333 -0.550 -0.598 1.00 0.00 C ATOM 308 O GLY A 22 11.271 -0.457 0.192 1.00 0.00 O ATOM 0 H GLY A 22 7.103 -0.992 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.150 -1.679 0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.005 -2.224 -0.857 1.00 0.00 H new ATOM 312 N LYS A 23 10.340 0.016 -1.800 1.00 0.00 N ATOM 313 CA LYS A 23 11.485 0.793 -2.262 1.00 0.00 C ATOM 314 C LYS A 23 12.034 1.665 -1.134 1.00 0.00 C ATOM 315 O LYS A 23 13.128 1.423 -0.625 1.00 0.00 O ATOM 316 CB LYS A 23 11.070 1.676 -3.446 1.00 0.00 C ATOM 317 CG LYS A 23 12.291 1.981 -4.320 1.00 0.00 C ATOM 318 CD LYS A 23 13.365 2.678 -3.479 1.00 0.00 C ATOM 319 CE LYS A 23 14.362 3.386 -4.400 1.00 0.00 C ATOM 320 NZ LYS A 23 13.776 4.673 -4.871 1.00 0.00 N ATOM 0 H LYS A 23 9.572 -0.048 -2.468 1.00 0.00 H new ATOM 0 HA LYS A 23 12.267 0.104 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.305 1.172 -4.037 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.631 2.605 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.688 1.058 -4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 23 12.002 2.616 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.902 3.399 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.884 1.949 -2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 23 15.295 3.572 -3.869 1.00 0.00 H new ATOM 0 HE3 LYS A 23 14.601 2.750 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 14.069 4.849 -5.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.738 4.620 -4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 14.111 5.449 -4.265 1.00 0.00 H new ATOM 334 N ALA A 24 11.268 2.680 -0.754 1.00 0.00 N ATOM 335 CA ALA A 24 11.686 3.587 0.311 1.00 0.00 C ATOM 336 C ALA A 24 11.888 2.832 1.622 1.00 0.00 C ATOM 337 O ALA A 24 12.562 3.320 2.529 1.00 0.00 O ATOM 338 CB ALA A 24 10.633 4.679 0.507 1.00 0.00 C ATOM 0 H ALA A 24 10.359 2.896 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 24 12.634 4.040 0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.951 5.352 1.303 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.516 5.242 -0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.681 4.222 0.777 1.00 0.00 H new ATOM 344 N ALA A 25 11.302 1.642 1.717 1.00 0.00 N ATOM 345 CA ALA A 25 11.430 0.839 2.928 1.00 0.00 C ATOM 346 C ALA A 25 12.848 0.294 3.064 1.00 0.00 C ATOM 347 O ALA A 25 13.558 0.614 4.018 1.00 0.00 O ATOM 348 CB ALA A 25 10.430 -0.322 2.897 1.00 0.00 C ATOM 0 H ALA A 25 10.740 1.217 0.979 1.00 0.00 H new ATOM 0 HA ALA A 25 11.216 1.476 3.787 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.533 -0.916 3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.416 0.073 2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.629 -0.950 2.029 1.00 0.00 H new ATOM 354 N LEU A 26 13.257 -0.530 2.104 1.00 0.00 N ATOM 355 CA LEU A 26 14.595 -1.111 2.130 1.00 0.00 C ATOM 356 C LEU A 26 15.655 -0.014 2.107 1.00 0.00 C ATOM 357 O LEU A 26 16.695 -0.130 2.756 1.00 0.00 O ATOM 358 CB LEU A 26 14.790 -2.038 0.925 1.00 0.00 C ATOM 359 CG LEU A 26 13.894 -3.276 1.064 1.00 0.00 C ATOM 360 CD1 LEU A 26 12.955 -3.382 -0.141 1.00 0.00 C ATOM 361 CD2 LEU A 26 14.760 -4.537 1.138 1.00 0.00 C ATOM 0 H LEU A 26 12.687 -0.809 1.305 1.00 0.00 H new ATOM 0 HA LEU A 26 14.702 -1.686 3.050 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.549 -1.506 0.004 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.835 -2.341 0.854 1.00 0.00 H new ATOM 0 HG LEU A 26 13.304 -3.182 1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.323 -4.264 -0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.329 -2.491 -0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.544 -3.467 -1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.119 -5.413 1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.355 -4.623 0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.423 -4.473 2.001 1.00 0.00 H new ATOM 373 N ASN A 27 15.383 1.048 1.357 1.00 0.00 N ATOM 374 CA ASN A 27 16.321 2.161 1.257 1.00 0.00 C ATOM 375 C ASN A 27 16.610 2.745 2.636 1.00 0.00 C ATOM 376 O ASN A 27 17.754 3.062 2.959 1.00 0.00 O ATOM 377 CB ASN A 27 15.746 3.249 0.350 1.00 0.00 C ATOM 378 CG ASN A 27 16.772 4.361 0.154 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.705 4.493 0.946 1.00 0.00 O ATOM 380 ND2 ASN A 27 16.656 5.173 -0.862 1.00 0.00 N ATOM 0 H ASN A 27 14.528 1.162 0.813 1.00 0.00 H new ATOM 0 HA ASN A 27 17.253 1.788 0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.471 2.822 -0.615 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.835 3.656 0.789 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.339 5.918 -1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 27 15.882 5.062 -1.517 1.00 0.00 H new ATOM 387 N ALA A 28 15.565 2.885 3.445 1.00 0.00 N ATOM 388 CA ALA A 28 15.719 3.433 4.788 1.00 0.00 C ATOM 389 C ALA A 28 16.675 2.576 5.609 1.00 0.00 C ATOM 390 O ALA A 28 17.757 3.025 5.988 1.00 0.00 O ATOM 391 CB ALA A 28 14.359 3.497 5.485 1.00 0.00 C ATOM 0 H ALA A 28 14.609 2.629 3.197 1.00 0.00 H new ATOM 0 HA ALA A 28 16.131 4.439 4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.483 3.907 6.487 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.686 4.135 4.912 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.937 2.494 5.553 1.00 0.00 H new ATOM 397 N VAL A 29 16.270 1.339 5.879 1.00 0.00 N ATOM 398 CA VAL A 29 17.103 0.426 6.656 1.00 0.00 C ATOM 399 C VAL A 29 18.557 0.513 6.204 1.00 0.00 C ATOM 400 O VAL A 29 19.471 0.571 7.026 1.00 0.00 O ATOM 401 CB VAL A 29 16.598 -1.008 6.490 1.00 0.00 C ATOM 402 CG1 VAL A 29 17.291 -1.917 7.507 1.00 0.00 C ATOM 403 CG2 VAL A 29 15.085 -1.045 6.723 1.00 0.00 C ATOM 0 H VAL A 29 15.379 0.948 5.575 1.00 0.00 H new ATOM 0 HA VAL A 29 17.044 0.712 7.706 1.00 0.00 H new ATOM 0 HB VAL A 29 16.821 -1.356 5.481 1.00 0.00 H new ATOM 0 HG11 VAL A 29 16.930 -2.938 7.387 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.368 -1.891 7.343 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.069 -1.570 8.516 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.724 -2.067 6.605 1.00 0.00 H new ATOM 0 HG22 VAL A 29 14.864 -0.696 7.732 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.589 -0.399 5.998 1.00 0.00 H new ATOM 413 N SER A 30 18.763 0.520 4.891 1.00 0.00 N ATOM 414 CA SER A 30 20.109 0.602 4.340 1.00 0.00 C ATOM 415 C SER A 30 20.775 1.913 4.745 1.00 0.00 C ATOM 416 O SER A 30 21.919 1.925 5.199 1.00 0.00 O ATOM 417 CB SER A 30 20.055 0.503 2.815 1.00 0.00 C ATOM 418 OG SER A 30 19.688 1.766 2.276 1.00 0.00 O ATOM 0 H SER A 30 18.020 0.470 4.194 1.00 0.00 H new ATOM 0 HA SER A 30 20.695 -0.227 4.737 1.00 0.00 H new ATOM 0 HB2 SER A 30 21.025 0.196 2.424 1.00 0.00 H new ATOM 0 HB3 SER A 30 19.335 -0.257 2.514 1.00 0.00 H new ATOM 0 HG SER A 30 18.775 1.988 2.555 1.00 0.00 H new ATOM 424 N GLU A 31 20.051 3.015 4.577 1.00 0.00 N ATOM 425 CA GLU A 31 20.583 4.326 4.929 1.00 0.00 C ATOM 426 C GLU A 31 20.910 4.390 6.417 1.00 0.00 C ATOM 427 O GLU A 31 21.991 4.830 6.807 1.00 0.00 O ATOM 428 CB GLU A 31 19.563 5.414 4.583 1.00 0.00 C ATOM 429 CG GLU A 31 20.228 6.788 4.690 1.00 0.00 C ATOM 430 CD GLU A 31 19.219 7.882 4.361 1.00 0.00 C ATOM 431 OE1 GLU A 31 18.034 7.593 4.377 1.00 0.00 O ATOM 432 OE2 GLU A 31 19.646 8.994 4.098 1.00 0.00 O ATOM 0 H GLU A 31 19.102 3.027 4.203 1.00 0.00 H new ATOM 0 HA GLU A 31 21.498 4.490 4.360 1.00 0.00 H new ATOM 0 HB2 GLU A 31 19.180 5.261 3.574 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.710 5.357 5.260 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.620 6.934 5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 31 21.075 6.845 4.006 1.00 0.00 H new ATOM 439 N ALA A 32 19.968 3.946 7.244 1.00 0.00 N ATOM 440 CA ALA A 32 20.166 3.957 8.689 1.00 0.00 C ATOM 441 C ALA A 32 21.519 3.352 9.048 1.00 0.00 C ATOM 442 O ALA A 32 22.483 4.074 9.306 1.00 0.00 O ATOM 443 CB ALA A 32 19.053 3.162 9.374 1.00 0.00 C ATOM 0 H ALA A 32 19.067 3.577 6.941 1.00 0.00 H new ATOM 0 HA ALA A 32 20.139 4.991 9.033 1.00 0.00 H new ATOM 0 HB1 ALA A 32 19.208 3.175 10.453 1.00 0.00 H new ATOM 0 HB2 ALA A 32 18.088 3.612 9.141 1.00 0.00 H new ATOM 0 HB3 ALA A 32 19.069 2.132 9.017 1.00 0.00 H new ATOM 449 N VAL A 33 21.584 2.026 9.063 1.00 0.00 N ATOM 450 CA VAL A 33 22.825 1.332 9.391 1.00 0.00 C ATOM 451 C VAL A 33 23.680 1.142 8.142 1.00 0.00 C ATOM 452 O VAL A 33 24.729 1.772 8.003 1.00 0.00 O ATOM 453 CB VAL A 33 22.511 -0.032 10.007 1.00 0.00 C ATOM 454 CG1 VAL A 33 23.795 -0.649 10.566 1.00 0.00 C ATOM 455 CG2 VAL A 33 21.498 0.143 11.140 1.00 0.00 C ATOM 0 H VAL A 33 20.797 1.412 8.853 1.00 0.00 H new ATOM 0 HA VAL A 33 23.379 1.937 10.108 1.00 0.00 H new ATOM 0 HB VAL A 33 22.095 -0.688 9.242 1.00 0.00 H new ATOM 0 HG11 VAL A 33 23.570 -1.621 11.005 1.00 0.00 H new ATOM 0 HG12 VAL A 33 24.520 -0.773 9.761 1.00 0.00 H new ATOM 0 HG13 VAL A 33 24.211 0.007 11.331 1.00 0.00 H new ATOM 0 HG21 VAL A 33 21.273 -0.828 11.580 1.00 0.00 H new ATOM 0 HG22 VAL A 33 21.916 0.799 11.903 1.00 0.00 H new ATOM 0 HG23 VAL A 33 20.582 0.583 10.745 1.00 0.00 H new HETATM 465 N NH2 A 34 23.292 0.306 7.219 1.00 0.00 N TER 468 NH2 A 34