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+ -164:sc= -0.0611 (180deg=-0.359) USER MOD Single : A 4 SER OG : rot -71:sc= 0.53 USER MOD Single : A 5 LYS NZ :NH3+ -119:sc= -0.871 (180deg=-1.98!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 0.0241 (180deg=-0.832) USER MOD Single : A 23 LYS NZ :NH3+ -158:sc= -0.0767 (180deg=-0.89) USER MOD Single : A 27 ASN : amide:sc= -0.0709 X(o=-0.071,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.656 4.766 5.040 1.00 0.00 N ATOM 2 CA GLY A 1 -21.881 4.853 4.193 1.00 0.00 C ATOM 3 C GLY A 1 -21.617 4.190 2.847 1.00 0.00 C ATOM 4 O GLY A 1 -22.528 3.646 2.223 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.904 4.964 6.030 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.252 3.810 4.969 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.957 5.463 4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.717 4.364 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.162 5.896 4.048 1.00 0.00 H new ATOM 10 N LEU A 2 -20.365 4.239 2.404 1.00 0.00 N ATOM 11 CA LEU A 2 -19.992 3.639 1.128 1.00 0.00 C ATOM 12 C LEU A 2 -19.918 2.121 1.252 1.00 0.00 C ATOM 13 O LEU A 2 -18.906 1.510 0.910 1.00 0.00 O ATOM 14 CB LEU A 2 -18.637 4.185 0.670 1.00 0.00 C ATOM 15 CG LEU A 2 -18.578 5.691 0.927 1.00 0.00 C ATOM 16 CD1 LEU A 2 -17.281 6.258 0.347 1.00 0.00 C ATOM 17 CD2 LEU A 2 -19.775 6.370 0.255 1.00 0.00 C ATOM 0 H LEU A 2 -19.596 4.684 2.905 1.00 0.00 H new ATOM 0 HA LEU A 2 -20.753 3.894 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.831 3.683 1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -18.491 3.981 -0.391 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.608 5.877 2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -17.239 7.332 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.428 5.775 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.251 6.072 -0.727 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -19.734 7.444 0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -19.744 6.183 -0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -20.700 5.967 0.667 1.00 0.00 H new ATOM 29 N TRP A 3 -20.996 1.520 1.743 1.00 0.00 N ATOM 30 CA TRP A 3 -21.044 0.071 1.909 1.00 0.00 C ATOM 31 C TRP A 3 -21.424 -0.607 0.595 1.00 0.00 C ATOM 32 O TRP A 3 -22.592 -0.908 0.357 1.00 0.00 O ATOM 33 CB TRP A 3 -22.064 -0.297 2.989 1.00 0.00 C ATOM 34 CG TRP A 3 -21.858 -1.716 3.408 1.00 0.00 C ATOM 35 CD1 TRP A 3 -20.834 -2.160 4.174 1.00 0.00 C ATOM 36 CD2 TRP A 3 -22.673 -2.884 3.100 1.00 0.00 C ATOM 37 NE1 TRP A 3 -20.969 -3.524 4.356 1.00 0.00 N ATOM 38 CE2 TRP A 3 -22.088 -4.017 3.713 1.00 0.00 C ATOM 39 CE3 TRP A 3 -23.852 -3.067 2.356 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -22.652 -5.288 3.592 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -24.424 -4.345 2.232 1.00 0.00 C ATOM 42 CH2 TRP A 3 -23.824 -5.452 2.850 1.00 0.00 C ATOM 0 H TRP A 3 -21.843 2.009 2.031 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.055 -0.275 2.210 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.955 0.366 3.847 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -23.077 -0.163 2.608 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -20.041 -1.548 4.577 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -20.322 -4.096 4.898 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -24.321 -2.220 1.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -22.186 -6.138 4.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -25.330 -4.475 1.658 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -24.268 -6.431 2.752 1.00 0.00 H new ATOM 53 N SER A 4 -20.427 -0.841 -0.253 1.00 0.00 N ATOM 54 CA SER A 4 -20.668 -1.484 -1.540 1.00 0.00 C ATOM 55 C SER A 4 -19.352 -1.915 -2.179 1.00 0.00 C ATOM 56 O SER A 4 -18.824 -1.232 -3.057 1.00 0.00 O ATOM 57 CB SER A 4 -21.400 -0.520 -2.475 1.00 0.00 C ATOM 58 OG SER A 4 -21.333 -1.015 -3.805 1.00 0.00 O ATOM 0 H SER A 4 -19.453 -0.597 -0.074 1.00 0.00 H new ATOM 0 HA SER A 4 -21.284 -2.368 -1.374 1.00 0.00 H new ATOM 0 HB2 SER A 4 -22.440 -0.415 -2.166 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.949 0.471 -2.420 1.00 0.00 H new ATOM 0 HG SER A 4 -20.417 -0.924 -4.142 1.00 0.00 H new ATOM 64 N LYS A 5 -18.829 -3.052 -1.734 1.00 0.00 N ATOM 65 CA LYS A 5 -17.573 -3.566 -2.270 1.00 0.00 C ATOM 66 C LYS A 5 -16.527 -2.458 -2.343 1.00 0.00 C ATOM 67 O LYS A 5 -16.158 -2.010 -3.428 1.00 0.00 O ATOM 68 CB LYS A 5 -17.800 -4.147 -3.667 1.00 0.00 C ATOM 69 CG LYS A 5 -16.593 -5.003 -4.067 1.00 0.00 C ATOM 70 CD LYS A 5 -16.651 -5.311 -5.570 1.00 0.00 C ATOM 71 CE LYS A 5 -15.950 -4.198 -6.355 1.00 0.00 C ATOM 72 NZ LYS A 5 -14.473 -4.347 -6.217 1.00 0.00 N ATOM 0 H LYS A 5 -19.251 -3.632 -1.009 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.210 -4.349 -1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -18.707 -4.751 -3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -17.944 -3.342 -4.388 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -15.668 -4.478 -3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.588 -5.931 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.172 -6.269 -5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.688 -5.398 -5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.234 -4.245 -7.406 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.264 -3.223 -5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.079 -3.498 -5.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.261 -5.182 -5.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.047 -4.465 -7.158 1.00 0.00 H new ATOM 86 N ILE A 6 -16.052 -2.020 -1.179 1.00 0.00 N ATOM 87 CA ILE A 6 -15.047 -0.962 -1.116 1.00 0.00 C ATOM 88 C ILE A 6 -13.696 -1.532 -0.695 1.00 0.00 C ATOM 89 O ILE A 6 -12.695 -0.817 -0.649 1.00 0.00 O ATOM 90 CB ILE A 6 -15.487 0.113 -0.116 1.00 0.00 C ATOM 91 CG1 ILE A 6 -14.533 1.310 -0.192 1.00 0.00 C ATOM 92 CG2 ILE A 6 -15.464 -0.467 1.299 1.00 0.00 C ATOM 93 CD1 ILE A 6 -15.190 2.531 0.458 1.00 0.00 C ATOM 0 H ILE A 6 -16.345 -2.380 -0.271 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.947 -0.518 -2.107 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.498 0.440 -0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.597 1.075 0.315 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.287 1.527 -1.232 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.777 0.297 2.011 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -16.145 -1.316 1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.453 -0.796 1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.511 3.382 0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -16.114 2.770 -0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.413 2.311 1.502 1.00 0.00 H new ATOM 105 N LYS A 7 -13.675 -2.825 -0.391 1.00 0.00 N ATOM 106 CA LYS A 7 -12.441 -3.483 0.025 1.00 0.00 C ATOM 107 C LYS A 7 -11.440 -3.527 -1.125 1.00 0.00 C ATOM 108 O LYS A 7 -10.360 -2.941 -1.045 1.00 0.00 O ATOM 109 CB LYS A 7 -12.742 -4.907 0.494 1.00 0.00 C ATOM 110 CG LYS A 7 -13.645 -4.858 1.728 1.00 0.00 C ATOM 111 CD LYS A 7 -14.228 -6.248 1.989 1.00 0.00 C ATOM 112 CE LYS A 7 -15.093 -6.210 3.250 1.00 0.00 C ATOM 113 NZ LYS A 7 -15.681 -7.558 3.488 1.00 0.00 N ATOM 0 H LYS A 7 -14.492 -3.435 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.008 -2.912 0.846 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.228 -5.469 -0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.814 -5.427 0.730 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.076 -4.522 2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.449 -4.138 1.575 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.825 -6.570 1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.424 -6.975 2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.492 -5.907 4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.886 -5.470 3.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.269 -7.534 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.267 -7.830 2.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.917 -8.253 3.612 1.00 0.00 H new ATOM 127 N ALA A 8 -11.804 -4.229 -2.194 1.00 0.00 N ATOM 128 CA ALA A 8 -10.927 -4.345 -3.354 1.00 0.00 C ATOM 129 C ALA A 8 -10.447 -2.973 -3.801 1.00 0.00 C ATOM 130 O ALA A 8 -9.337 -2.822 -4.310 1.00 0.00 O ATOM 131 CB ALA A 8 -11.668 -5.028 -4.503 1.00 0.00 C ATOM 0 H ALA A 8 -12.693 -4.722 -2.281 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.062 -4.946 -3.073 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.006 -5.110 -5.365 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.984 -6.024 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.544 -4.438 -4.773 1.00 0.00 H new ATOM 137 N ALA A 9 -11.297 -1.980 -3.604 1.00 0.00 N ATOM 138 CA ALA A 9 -10.968 -0.614 -3.986 1.00 0.00 C ATOM 139 C ALA A 9 -9.761 -0.111 -3.200 1.00 0.00 C ATOM 140 O ALA A 9 -8.799 0.396 -3.777 1.00 0.00 O ATOM 141 CB ALA A 9 -12.165 0.304 -3.731 1.00 0.00 C ATOM 0 H ALA A 9 -12.219 -2.092 -3.183 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.724 -0.605 -5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.910 1.324 -4.020 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.017 -0.037 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.423 0.280 -2.672 1.00 0.00 H new ATOM 147 N GLY A 10 -9.820 -0.254 -1.879 1.00 0.00 N ATOM 148 CA GLY A 10 -8.725 0.190 -1.024 1.00 0.00 C ATOM 149 C GLY A 10 -7.426 -0.509 -1.398 1.00 0.00 C ATOM 150 O GLY A 10 -6.453 0.137 -1.785 1.00 0.00 O ATOM 0 H GLY A 10 -10.607 -0.670 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.601 1.269 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.966 -0.016 0.019 1.00 0.00 H new ATOM 154 N LYS A 11 -7.414 -1.834 -1.285 1.00 0.00 N ATOM 155 CA LYS A 11 -6.222 -2.601 -1.625 1.00 0.00 C ATOM 156 C LYS A 11 -5.651 -2.110 -2.949 1.00 0.00 C ATOM 157 O LYS A 11 -4.435 -2.071 -3.138 1.00 0.00 O ATOM 158 CB LYS A 11 -6.567 -4.088 -1.731 1.00 0.00 C ATOM 159 CG LYS A 11 -5.323 -4.872 -2.160 1.00 0.00 C ATOM 160 CD LYS A 11 -5.528 -6.360 -1.865 1.00 0.00 C ATOM 161 CE LYS A 11 -6.816 -6.843 -2.536 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.835 -8.333 -2.558 1.00 0.00 N ATOM 0 H LYS A 11 -8.205 -2.392 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.478 -2.464 -0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.930 -4.457 -0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.370 -4.235 -2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.136 -4.724 -3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.446 -4.503 -1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.677 -6.934 -2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.583 -6.524 -0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.684 -6.465 -1.996 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.878 -6.453 -3.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.710 -8.662 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.014 -8.683 -3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.795 -8.695 -1.584 1.00 0.00 H new ATOM 176 N GLU A 12 -6.541 -1.728 -3.859 1.00 0.00 N ATOM 177 CA GLU A 12 -6.125 -1.230 -5.159 1.00 0.00 C ATOM 178 C GLU A 12 -5.683 0.225 -5.047 1.00 0.00 C ATOM 179 O GLU A 12 -4.902 0.712 -5.863 1.00 0.00 O ATOM 180 CB GLU A 12 -7.278 -1.342 -6.159 1.00 0.00 C ATOM 181 CG GLU A 12 -7.466 -2.807 -6.563 1.00 0.00 C ATOM 182 CD GLU A 12 -6.379 -3.220 -7.550 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.286 -2.595 -8.594 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.655 -4.154 -7.247 1.00 0.00 O ATOM 0 H GLU A 12 -7.551 -1.755 -3.718 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.287 -1.832 -5.511 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.196 -0.956 -5.716 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.069 -0.735 -7.040 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.428 -3.444 -5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.449 -2.945 -7.013 1.00 0.00 H new ATOM 191 N ALA A 13 -6.190 0.915 -4.026 1.00 0.00 N ATOM 192 CA ALA A 13 -5.840 2.315 -3.811 1.00 0.00 C ATOM 193 C ALA A 13 -4.559 2.425 -2.990 1.00 0.00 C ATOM 194 O ALA A 13 -3.829 3.413 -3.089 1.00 0.00 O ATOM 195 CB ALA A 13 -6.979 3.031 -3.083 1.00 0.00 C ATOM 0 H ALA A 13 -6.839 0.529 -3.340 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.678 2.784 -4.781 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.711 4.076 -2.926 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.887 2.976 -3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.153 2.552 -2.119 1.00 0.00 H new ATOM 201 N ALA A 14 -4.292 1.407 -2.177 1.00 0.00 N ATOM 202 CA ALA A 14 -3.095 1.400 -1.341 1.00 0.00 C ATOM 203 C ALA A 14 -1.921 0.780 -2.091 1.00 0.00 C ATOM 204 O ALA A 14 -0.764 0.969 -1.716 1.00 0.00 O ATOM 205 CB ALA A 14 -3.359 0.607 -0.059 1.00 0.00 C ATOM 0 H ALA A 14 -4.883 0.582 -2.079 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.846 2.430 -1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.462 0.606 0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.179 1.068 0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.625 -0.419 -0.314 1.00 0.00 H new ATOM 211 N LYS A 15 -2.227 0.037 -3.150 1.00 0.00 N ATOM 212 CA LYS A 15 -1.188 -0.608 -3.944 1.00 0.00 C ATOM 213 C LYS A 15 -0.061 0.373 -4.250 1.00 0.00 C ATOM 214 O LYS A 15 1.105 -0.012 -4.320 1.00 0.00 O ATOM 215 CB LYS A 15 -1.784 -1.145 -5.250 1.00 0.00 C ATOM 216 CG LYS A 15 -2.050 0.017 -6.217 1.00 0.00 C ATOM 217 CD LYS A 15 -2.923 -0.460 -7.386 1.00 0.00 C ATOM 218 CE LYS A 15 -2.052 -1.149 -8.439 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.924 -1.816 -9.446 1.00 0.00 N ATOM 0 H LYS A 15 -3.178 -0.132 -3.476 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.778 -1.439 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.099 -1.860 -5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.712 -1.679 -5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.547 0.832 -5.691 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.106 0.410 -6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.685 -1.150 -7.024 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.445 0.387 -7.831 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.407 -0.418 -8.928 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.400 -1.882 -7.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.332 -2.284 -10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.521 -2.524 -8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.528 -1.106 -9.907 1.00 0.00 H new ATOM 233 N ALA A 16 -0.414 1.643 -4.423 1.00 0.00 N ATOM 234 CA ALA A 16 0.582 2.667 -4.709 1.00 0.00 C ATOM 235 C ALA A 16 1.587 2.736 -3.573 1.00 0.00 C ATOM 236 O ALA A 16 2.776 2.474 -3.756 1.00 0.00 O ATOM 237 CB ALA A 16 -0.100 4.026 -4.868 1.00 0.00 C ATOM 0 H ALA A 16 -1.374 1.985 -4.371 1.00 0.00 H new ATOM 0 HA ALA A 16 1.097 2.412 -5.635 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.651 4.787 -5.082 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.815 3.980 -5.690 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.623 4.281 -3.946 1.00 0.00 H new ATOM 243 N ALA A 17 1.088 3.079 -2.396 1.00 0.00 N ATOM 244 CA ALA A 17 1.933 3.171 -1.212 1.00 0.00 C ATOM 245 C ALA A 17 2.696 1.875 -1.017 1.00 0.00 C ATOM 246 O ALA A 17 3.924 1.859 -0.927 1.00 0.00 O ATOM 247 CB ALA A 17 1.069 3.429 0.019 1.00 0.00 C ATOM 0 H ALA A 17 0.105 3.298 -2.233 1.00 0.00 H new ATOM 0 HA ALA A 17 2.638 3.992 -1.347 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.705 3.497 0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.524 4.364 -0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.360 2.610 0.144 1.00 0.00 H new ATOM 253 N ALA A 18 1.940 0.792 -0.950 1.00 0.00 N ATOM 254 CA ALA A 18 2.503 -0.542 -0.761 1.00 0.00 C ATOM 255 C ALA A 18 3.902 -0.645 -1.368 1.00 0.00 C ATOM 256 O ALA A 18 4.791 -1.270 -0.788 1.00 0.00 O ATOM 257 CB ALA A 18 1.587 -1.583 -1.411 1.00 0.00 C ATOM 0 H ALA A 18 0.923 0.808 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 18 2.580 -0.729 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.009 -2.578 -1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.600 -1.538 -0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.499 -1.375 -2.477 1.00 0.00 H new ATOM 263 N LYS A 19 4.094 -0.031 -2.533 1.00 0.00 N ATOM 264 CA LYS A 19 5.390 -0.065 -3.198 1.00 0.00 C ATOM 265 C LYS A 19 6.238 1.126 -2.769 1.00 0.00 C ATOM 266 O LYS A 19 7.157 0.991 -1.960 1.00 0.00 O ATOM 267 CB LYS A 19 5.222 -0.039 -4.726 1.00 0.00 C ATOM 268 CG LYS A 19 3.983 -0.841 -5.155 1.00 0.00 C ATOM 269 CD LYS A 19 3.185 -0.018 -6.167 1.00 0.00 C ATOM 270 CE LYS A 19 2.069 -0.878 -6.769 1.00 0.00 C ATOM 271 NZ LYS A 19 1.622 -1.888 -5.767 1.00 0.00 N ATOM 0 H LYS A 19 3.374 0.492 -3.031 1.00 0.00 H new ATOM 0 HA LYS A 19 5.888 -0.991 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.129 0.992 -5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.111 -0.454 -5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.284 -1.792 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.365 -1.073 -4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.759 0.859 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.844 0.344 -6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.230 -0.248 -7.065 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.426 -1.377 -7.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.768 -2.368 -6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.377 -2.588 -5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.409 -1.413 -4.867 1.00 0.00 H new ATOM 285 N ALA A 20 5.923 2.294 -3.324 1.00 0.00 N ATOM 286 CA ALA A 20 6.661 3.513 -3.004 1.00 0.00 C ATOM 287 C ALA A 20 7.037 3.553 -1.526 1.00 0.00 C ATOM 288 O ALA A 20 8.009 4.202 -1.140 1.00 0.00 O ATOM 289 CB ALA A 20 5.813 4.740 -3.347 1.00 0.00 C ATOM 0 H ALA A 20 5.165 2.422 -3.995 1.00 0.00 H new ATOM 0 HA ALA A 20 7.576 3.521 -3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.369 5.646 -3.106 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.576 4.732 -4.411 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.889 4.717 -2.769 1.00 0.00 H new ATOM 295 N ALA A 21 6.260 2.855 -0.703 1.00 0.00 N ATOM 296 CA ALA A 21 6.520 2.818 0.732 1.00 0.00 C ATOM 297 C ALA A 21 7.441 1.652 1.082 1.00 0.00 C ATOM 298 O ALA A 21 8.619 1.847 1.382 1.00 0.00 O ATOM 299 CB ALA A 21 5.204 2.675 1.497 1.00 0.00 C ATOM 0 H ALA A 21 5.451 2.311 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 21 7.008 3.750 1.017 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.407 2.648 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.558 3.523 1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.708 1.751 1.198 1.00 0.00 H new ATOM 305 N GLY A 22 6.894 0.441 1.043 1.00 0.00 N ATOM 306 CA GLY A 22 7.674 -0.749 1.362 1.00 0.00 C ATOM 307 C GLY A 22 9.003 -0.751 0.615 1.00 0.00 C ATOM 308 O GLY A 22 10.058 -0.963 1.210 1.00 0.00 O ATOM 0 H GLY A 22 5.921 0.259 0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.857 -0.791 2.436 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.105 -1.641 1.101 1.00 0.00 H new ATOM 312 N LYS A 23 8.946 -0.513 -0.692 1.00 0.00 N ATOM 313 CA LYS A 23 10.159 -0.489 -1.504 1.00 0.00 C ATOM 314 C LYS A 23 11.269 0.263 -0.775 1.00 0.00 C ATOM 315 O LYS A 23 12.250 -0.336 -0.331 1.00 0.00 O ATOM 316 CB LYS A 23 9.872 0.184 -2.853 1.00 0.00 C ATOM 317 CG LYS A 23 10.858 -0.326 -3.908 1.00 0.00 C ATOM 318 CD LYS A 23 12.292 -0.046 -3.454 1.00 0.00 C ATOM 319 CE LYS A 23 13.238 -0.145 -4.652 1.00 0.00 C ATOM 320 NZ LYS A 23 12.790 -1.249 -5.547 1.00 0.00 N ATOM 0 H LYS A 23 8.084 -0.336 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 23 10.485 -1.515 -1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.849 -0.028 -3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.957 1.266 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.718 -1.396 -4.063 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.667 0.162 -4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.356 0.947 -3.008 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.587 -0.760 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.251 0.798 -5.198 1.00 0.00 H new ATOM 0 HE3 LYS A 23 14.257 -0.329 -4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.589 -1.568 -6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.444 -2.043 -4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.025 -0.908 -6.163 1.00 0.00 H new ATOM 334 N ALA A 24 11.108 1.576 -0.655 1.00 0.00 N ATOM 335 CA ALA A 24 12.101 2.401 0.023 1.00 0.00 C ATOM 336 C ALA A 24 12.319 1.911 1.450 1.00 0.00 C ATOM 337 O ALA A 24 13.438 1.942 1.962 1.00 0.00 O ATOM 338 CB ALA A 24 11.639 3.860 0.048 1.00 0.00 C ATOM 0 H ALA A 24 10.304 2.090 -1.016 1.00 0.00 H new ATOM 0 HA ALA A 24 13.042 2.327 -0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.386 4.470 0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.511 4.219 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.690 3.932 0.579 1.00 0.00 H new ATOM 344 N ALA A 25 11.244 1.462 2.089 1.00 0.00 N ATOM 345 CA ALA A 25 11.331 0.968 3.459 1.00 0.00 C ATOM 346 C ALA A 25 12.445 -0.068 3.586 1.00 0.00 C ATOM 347 O ALA A 25 13.038 -0.228 4.652 1.00 0.00 O ATOM 348 CB ALA A 25 9.998 0.341 3.875 1.00 0.00 C ATOM 0 H ALA A 25 10.308 1.430 1.684 1.00 0.00 H new ATOM 0 HA ALA A 25 11.556 1.809 4.114 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.072 -0.025 4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.209 1.090 3.814 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.763 -0.489 3.209 1.00 0.00 H new ATOM 354 N LEU A 26 12.720 -0.769 2.490 1.00 0.00 N ATOM 355 CA LEU A 26 13.761 -1.790 2.486 1.00 0.00 C ATOM 356 C LEU A 26 15.130 -1.162 2.244 1.00 0.00 C ATOM 357 O LEU A 26 16.060 -1.357 3.028 1.00 0.00 O ATOM 358 CB LEU A 26 13.469 -2.824 1.392 1.00 0.00 C ATOM 359 CG LEU A 26 14.276 -4.097 1.646 1.00 0.00 C ATOM 360 CD1 LEU A 26 13.483 -5.043 2.552 1.00 0.00 C ATOM 361 CD2 LEU A 26 14.567 -4.797 0.315 1.00 0.00 C ATOM 0 H LEU A 26 12.239 -0.649 1.598 1.00 0.00 H new ATOM 0 HA LEU A 26 13.769 -2.280 3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.404 -3.056 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.721 -2.413 0.415 1.00 0.00 H new ATOM 0 HG LEU A 26 15.215 -3.832 2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.063 -5.948 2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.279 -4.550 3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.541 -5.304 2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.142 -5.704 0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.627 -5.056 -0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.139 -4.129 -0.330 1.00 0.00 H new ATOM 373 N ASN A 27 15.246 -0.409 1.156 1.00 0.00 N ATOM 374 CA ASN A 27 16.506 0.243 0.821 1.00 0.00 C ATOM 375 C ASN A 27 16.922 1.209 1.926 1.00 0.00 C ATOM 376 O ASN A 27 18.074 1.216 2.359 1.00 0.00 O ATOM 377 CB ASN A 27 16.363 1.004 -0.500 1.00 0.00 C ATOM 378 CG ASN A 27 17.738 1.260 -1.109 1.00 0.00 C ATOM 379 OD1 ASN A 27 18.130 2.412 -1.297 1.00 0.00 O ATOM 380 ND2 ASN A 27 18.497 0.249 -1.430 1.00 0.00 N ATOM 0 H ASN A 27 14.489 -0.236 0.495 1.00 0.00 H new ATOM 0 HA ASN A 27 17.275 -0.523 0.718 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.750 0.430 -1.195 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.850 1.951 -0.330 1.00 0.00 H new ATOM 0 HD21 ASN A 27 19.418 0.412 -1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 27 18.170 -0.704 -1.273 1.00 0.00 H new ATOM 387 N ALA A 28 15.973 2.024 2.377 1.00 0.00 N ATOM 388 CA ALA A 28 16.247 2.995 3.432 1.00 0.00 C ATOM 389 C ALA A 28 17.131 2.383 4.515 1.00 0.00 C ATOM 390 O ALA A 28 18.237 2.860 4.769 1.00 0.00 O ATOM 391 CB ALA A 28 14.933 3.472 4.054 1.00 0.00 C ATOM 0 H ALA A 28 15.013 2.032 2.031 1.00 0.00 H new ATOM 0 HA ALA A 28 16.772 3.842 2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.145 4.196 4.841 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.316 3.939 3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.401 2.620 4.478 1.00 0.00 H new ATOM 397 N VAL A 29 16.637 1.324 5.149 1.00 0.00 N ATOM 398 CA VAL A 29 17.393 0.655 6.203 1.00 0.00 C ATOM 399 C VAL A 29 18.862 0.531 5.814 1.00 0.00 C ATOM 400 O VAL A 29 19.754 0.795 6.622 1.00 0.00 O ATOM 401 CB VAL A 29 16.814 -0.739 6.458 1.00 0.00 C ATOM 402 CG1 VAL A 29 17.642 -1.447 7.531 1.00 0.00 C ATOM 403 CG2 VAL A 29 15.365 -0.609 6.936 1.00 0.00 C ATOM 0 H VAL A 29 15.724 0.913 4.954 1.00 0.00 H new ATOM 0 HA VAL A 29 17.318 1.253 7.111 1.00 0.00 H new ATOM 0 HB VAL A 29 16.843 -1.319 5.535 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.230 -2.440 7.713 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.674 -1.539 7.192 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.613 -0.868 8.454 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.951 -1.601 7.118 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.337 -0.029 7.859 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.774 -0.104 6.172 1.00 0.00 H new ATOM 413 N SER A 30 19.107 0.130 4.571 1.00 0.00 N ATOM 414 CA SER A 30 20.471 -0.024 4.083 1.00 0.00 C ATOM 415 C SER A 30 21.194 1.320 4.072 1.00 0.00 C ATOM 416 O SER A 30 22.290 1.451 4.617 1.00 0.00 O ATOM 417 CB SER A 30 20.456 -0.607 2.669 1.00 0.00 C ATOM 418 OG SER A 30 21.754 -1.088 2.345 1.00 0.00 O ATOM 0 H SER A 30 18.383 -0.093 3.888 1.00 0.00 H new ATOM 0 HA SER A 30 21.001 -0.702 4.752 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.729 -1.417 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 30 20.149 0.155 1.952 1.00 0.00 H new ATOM 0 HG SER A 30 21.747 -1.464 1.440 1.00 0.00 H new ATOM 424 N GLU A 31 20.573 2.315 3.448 1.00 0.00 N ATOM 425 CA GLU A 31 21.166 3.645 3.370 1.00 0.00 C ATOM 426 C GLU A 31 21.312 4.250 4.763 1.00 0.00 C ATOM 427 O GLU A 31 22.200 5.067 5.004 1.00 0.00 O ATOM 428 CB GLU A 31 20.293 4.556 2.504 1.00 0.00 C ATOM 429 CG GLU A 31 21.013 5.887 2.273 1.00 0.00 C ATOM 430 CD GLU A 31 20.327 6.663 1.155 1.00 0.00 C ATOM 431 OE1 GLU A 31 19.153 6.961 1.300 1.00 0.00 O ATOM 432 OE2 GLU A 31 20.987 6.949 0.169 1.00 0.00 O ATOM 0 H GLU A 31 19.665 2.227 2.992 1.00 0.00 H new ATOM 0 HA GLU A 31 22.155 3.555 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.082 4.074 1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 31 19.334 4.729 2.992 1.00 0.00 H new ATOM 0 HG2 GLU A 31 21.010 6.476 3.190 1.00 0.00 H new ATOM 0 HG3 GLU A 31 22.056 5.706 2.014 1.00 0.00 H new ATOM 439 N ALA A 32 20.434 3.846 5.675 1.00 0.00 N ATOM 440 CA ALA A 32 20.477 4.357 7.040 1.00 0.00 C ATOM 441 C ALA A 32 21.836 4.076 7.674 1.00 0.00 C ATOM 442 O ALA A 32 22.510 4.989 8.151 1.00 0.00 O ATOM 443 CB ALA A 32 19.376 3.706 7.878 1.00 0.00 C ATOM 0 H ALA A 32 19.690 3.172 5.496 1.00 0.00 H new ATOM 0 HA ALA A 32 20.318 5.435 7.009 1.00 0.00 H new ATOM 0 HB1 ALA A 32 19.416 4.094 8.896 1.00 0.00 H new ATOM 0 HB2 ALA A 32 18.404 3.933 7.441 1.00 0.00 H new ATOM 0 HB3 ALA A 32 19.522 2.626 7.895 1.00 0.00 H new ATOM 449 N VAL A 33 22.231 2.807 7.675 1.00 0.00 N ATOM 450 CA VAL A 33 23.513 2.417 8.253 1.00 0.00 C ATOM 451 C VAL A 33 24.612 3.385 7.821 1.00 0.00 C ATOM 452 O VAL A 33 24.729 3.711 6.640 1.00 0.00 O ATOM 453 CB VAL A 33 23.877 1.000 7.810 1.00 0.00 C ATOM 454 CG1 VAL A 33 25.224 0.605 8.418 1.00 0.00 C ATOM 455 CG2 VAL A 33 22.799 0.024 8.287 1.00 0.00 C ATOM 0 H VAL A 33 21.688 2.037 7.286 1.00 0.00 H new ATOM 0 HA VAL A 33 23.424 2.446 9.339 1.00 0.00 H new ATOM 0 HB VAL A 33 23.944 0.966 6.723 1.00 0.00 H new ATOM 0 HG11 VAL A 33 25.483 -0.405 8.102 1.00 0.00 H new ATOM 0 HG12 VAL A 33 25.993 1.300 8.080 1.00 0.00 H new ATOM 0 HG13 VAL A 33 25.156 0.639 9.505 1.00 0.00 H new ATOM 0 HG21 VAL A 33 23.058 -0.987 7.971 1.00 0.00 H new ATOM 0 HG22 VAL A 33 22.732 0.059 9.374 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.838 0.304 7.855 1.00 0.00 H new HETATM 465 N NH2 A 34 25.431 3.867 8.716 1.00 0.00 N TER 468 NH2 A 34