USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 245 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0695 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -168:sc=-0.00907 (180deg=-0.237) USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= -0.0212 (180deg=-0.564) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -114:sc= 0.626 (180deg=-2.15!) USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= -0.341 (180deg=-0.391) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.198 K(o=-0.2,f=-1) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.633 2.349 2.910 1.00 0.00 N ATOM 2 CA GLY A 1 -25.206 2.801 1.555 1.00 0.00 C ATOM 3 C GLY A 1 -24.192 1.814 0.984 1.00 0.00 C ATOM 4 O GLY A 1 -23.529 1.092 1.728 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.635 2.072 2.884 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.056 1.534 3.202 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.506 3.125 3.591 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.071 2.873 0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.766 3.797 1.614 1.00 0.00 H new ATOM 10 N LEU A 2 -24.079 1.789 -0.340 1.00 0.00 N ATOM 11 CA LEU A 2 -23.142 0.886 -0.999 1.00 0.00 C ATOM 12 C LEU A 2 -21.714 1.401 -0.854 1.00 0.00 C ATOM 13 O LEU A 2 -20.883 1.215 -1.745 1.00 0.00 O ATOM 14 CB LEU A 2 -23.492 0.757 -2.485 1.00 0.00 C ATOM 15 CG LEU A 2 -24.953 0.313 -2.641 1.00 0.00 C ATOM 16 CD1 LEU A 2 -25.448 0.674 -4.044 1.00 0.00 C ATOM 17 CD2 LEU A 2 -25.059 -1.203 -2.443 1.00 0.00 C ATOM 0 H LEU A 2 -24.620 2.378 -0.973 1.00 0.00 H new ATOM 0 HA LEU A 2 -23.216 -0.093 -0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -23.337 1.711 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.830 0.034 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 2 -25.563 0.819 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -26.486 0.359 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.378 1.752 -4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -24.833 0.168 -4.788 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -26.098 -1.513 -2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -24.447 -1.711 -3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -24.708 -1.465 -1.445 1.00 0.00 H new ATOM 29 N TRP A 3 -21.434 2.048 0.274 1.00 0.00 N ATOM 30 CA TRP A 3 -20.102 2.587 0.529 1.00 0.00 C ATOM 31 C TRP A 3 -19.287 1.614 1.373 1.00 0.00 C ATOM 32 O TRP A 3 -18.133 1.881 1.706 1.00 0.00 O ATOM 33 CB TRP A 3 -20.213 3.930 1.256 1.00 0.00 C ATOM 34 CG TRP A 3 -18.903 4.648 1.188 1.00 0.00 C ATOM 35 CD1 TRP A 3 -18.527 5.486 0.195 1.00 0.00 C ATOM 36 CD2 TRP A 3 -17.792 4.606 2.131 1.00 0.00 C ATOM 37 NE1 TRP A 3 -17.258 5.963 0.469 1.00 0.00 N ATOM 38 CE2 TRP A 3 -16.763 5.449 1.650 1.00 0.00 C ATOM 39 CE3 TRP A 3 -17.582 3.926 3.343 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -15.565 5.611 2.350 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -16.379 4.087 4.050 1.00 0.00 C ATOM 42 CH2 TRP A 3 -15.372 4.928 3.553 1.00 0.00 C ATOM 0 H TRP A 3 -22.108 2.211 1.022 1.00 0.00 H new ATOM 0 HA TRP A 3 -19.598 2.733 -0.426 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -20.996 4.537 0.801 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -20.497 3.769 2.296 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -19.121 5.741 -0.670 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -16.750 6.615 -0.129 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -18.351 3.275 3.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -14.793 6.260 1.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -16.228 3.561 4.981 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -14.448 5.047 4.100 1.00 0.00 H new ATOM 53 N SER A 4 -19.896 0.482 1.718 1.00 0.00 N ATOM 54 CA SER A 4 -19.219 -0.528 2.524 1.00 0.00 C ATOM 55 C SER A 4 -18.482 -1.519 1.630 1.00 0.00 C ATOM 56 O SER A 4 -17.411 -2.013 1.984 1.00 0.00 O ATOM 57 CB SER A 4 -20.235 -1.275 3.386 1.00 0.00 C ATOM 58 OG SER A 4 -21.182 -1.919 2.544 1.00 0.00 O ATOM 0 H SER A 4 -20.852 0.243 1.453 1.00 0.00 H new ATOM 0 HA SER A 4 -18.496 -0.028 3.168 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.728 -2.010 4.011 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.741 -0.580 4.057 1.00 0.00 H new ATOM 0 HG SER A 4 -21.834 -2.401 3.094 1.00 0.00 H new ATOM 64 N LYS A 5 -19.060 -1.806 0.468 1.00 0.00 N ATOM 65 CA LYS A 5 -18.448 -2.738 -0.470 1.00 0.00 C ATOM 66 C LYS A 5 -17.252 -2.087 -1.160 1.00 0.00 C ATOM 67 O LYS A 5 -16.812 -2.534 -2.219 1.00 0.00 O ATOM 68 CB LYS A 5 -19.478 -3.176 -1.518 1.00 0.00 C ATOM 69 CG LYS A 5 -19.034 -4.492 -2.163 1.00 0.00 C ATOM 70 CD LYS A 5 -20.125 -4.990 -3.113 1.00 0.00 C ATOM 71 CE LYS A 5 -19.811 -6.423 -3.544 1.00 0.00 C ATOM 72 NZ LYS A 5 -18.517 -6.446 -4.284 1.00 0.00 N ATOM 0 H LYS A 5 -19.946 -1.409 0.155 1.00 0.00 H new ATOM 0 HA LYS A 5 -18.102 -3.613 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -20.455 -3.301 -1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -19.585 -2.405 -2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.102 -4.345 -2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -18.839 -5.239 -1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -21.096 -4.952 -2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -20.185 -4.341 -3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -19.755 -7.073 -2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -20.611 -6.808 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -18.400 -7.368 -4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.514 -5.693 -5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -17.733 -6.293 -3.618 1.00 0.00 H new ATOM 86 N ILE A 6 -16.732 -1.025 -0.552 1.00 0.00 N ATOM 87 CA ILE A 6 -15.587 -0.314 -1.112 1.00 0.00 C ATOM 88 C ILE A 6 -14.295 -0.771 -0.440 1.00 0.00 C ATOM 89 O ILE A 6 -13.225 -0.213 -0.682 1.00 0.00 O ATOM 90 CB ILE A 6 -15.774 1.196 -0.917 1.00 0.00 C ATOM 91 CG1 ILE A 6 -14.754 1.961 -1.769 1.00 0.00 C ATOM 92 CG2 ILE A 6 -15.577 1.552 0.558 1.00 0.00 C ATOM 93 CD1 ILE A 6 -15.215 3.411 -1.938 1.00 0.00 C ATOM 0 H ILE A 6 -17.083 -0.639 0.324 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.520 -0.536 -2.177 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.781 1.474 -1.226 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.773 1.933 -1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.649 1.485 -2.744 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.710 2.625 0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -16.309 1.016 1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.572 1.269 0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.490 3.955 -2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -16.187 3.429 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.297 3.883 -0.959 1.00 0.00 H new ATOM 105 N LYS A 7 -14.402 -1.792 0.404 1.00 0.00 N ATOM 106 CA LYS A 7 -13.237 -2.318 1.107 1.00 0.00 C ATOM 107 C LYS A 7 -12.170 -2.772 0.113 1.00 0.00 C ATOM 108 O LYS A 7 -11.073 -2.215 0.068 1.00 0.00 O ATOM 109 CB LYS A 7 -13.652 -3.500 1.993 1.00 0.00 C ATOM 110 CG LYS A 7 -14.211 -2.983 3.326 1.00 0.00 C ATOM 111 CD LYS A 7 -13.067 -2.801 4.330 1.00 0.00 C ATOM 112 CE LYS A 7 -13.543 -1.934 5.497 1.00 0.00 C ATOM 113 NZ LYS A 7 -14.907 -2.367 5.912 1.00 0.00 N ATOM 0 H LYS A 7 -15.278 -2.269 0.617 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.822 -1.525 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.404 -4.102 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.795 -4.148 2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.727 -2.035 3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.946 -3.685 3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.734 -3.772 4.697 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.212 -2.334 3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.851 -2.021 6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.557 -0.885 5.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.083 -2.067 6.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.615 -1.934 5.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.976 -3.403 5.850 1.00 0.00 H new ATOM 127 N ALA A 8 -12.498 -3.789 -0.676 1.00 0.00 N ATOM 128 CA ALA A 8 -11.558 -4.313 -1.662 1.00 0.00 C ATOM 129 C ALA A 8 -10.970 -3.186 -2.496 1.00 0.00 C ATOM 130 O ALA A 8 -9.823 -3.256 -2.941 1.00 0.00 O ATOM 131 CB ALA A 8 -12.265 -5.312 -2.577 1.00 0.00 C ATOM 0 H ALA A 8 -13.400 -4.264 -0.654 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.749 -4.815 -1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.557 -5.698 -3.310 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.657 -6.136 -1.982 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.086 -4.815 -3.093 1.00 0.00 H new ATOM 137 N ALA A 9 -11.765 -2.150 -2.703 1.00 0.00 N ATOM 138 CA ALA A 9 -11.328 -1.002 -3.486 1.00 0.00 C ATOM 139 C ALA A 9 -10.129 -0.326 -2.828 1.00 0.00 C ATOM 140 O ALA A 9 -9.304 0.290 -3.503 1.00 0.00 O ATOM 141 CB ALA A 9 -12.475 0.003 -3.626 1.00 0.00 C ATOM 0 H ALA A 9 -12.716 -2.078 -2.341 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.032 -1.353 -4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.140 0.858 -4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.317 -0.474 -4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.786 0.341 -2.637 1.00 0.00 H new ATOM 147 N GLY A 10 -10.039 -0.447 -1.507 1.00 0.00 N ATOM 148 CA GLY A 10 -8.934 0.158 -0.772 1.00 0.00 C ATOM 149 C GLY A 10 -7.611 -0.489 -1.157 1.00 0.00 C ATOM 150 O GLY A 10 -6.695 0.185 -1.629 1.00 0.00 O ATOM 0 H GLY A 10 -10.710 -0.953 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.895 1.227 -0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.100 0.047 0.300 1.00 0.00 H new ATOM 154 N LYS A 11 -7.514 -1.800 -0.960 1.00 0.00 N ATOM 155 CA LYS A 11 -6.294 -2.518 -1.302 1.00 0.00 C ATOM 156 C LYS A 11 -5.808 -2.080 -2.677 1.00 0.00 C ATOM 157 O LYS A 11 -4.607 -2.047 -2.945 1.00 0.00 O ATOM 158 CB LYS A 11 -6.552 -4.028 -1.303 1.00 0.00 C ATOM 159 CG LYS A 11 -7.089 -4.464 0.065 1.00 0.00 C ATOM 160 CD LYS A 11 -5.928 -4.638 1.049 1.00 0.00 C ATOM 161 CE LYS A 11 -6.454 -5.227 2.360 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.337 -5.329 3.341 1.00 0.00 N ATOM 0 H LYS A 11 -8.257 -2.380 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.530 -2.290 -0.558 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.269 -4.283 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.630 -4.564 -1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.790 -3.720 0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.639 -5.400 -0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.170 -5.294 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.449 -3.677 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.248 -4.598 2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.887 -6.211 2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.693 -5.729 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.593 -5.946 2.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.944 -4.383 3.519 1.00 0.00 H new ATOM 176 N GLU A 12 -6.757 -1.734 -3.541 1.00 0.00 N ATOM 177 CA GLU A 12 -6.430 -1.286 -4.884 1.00 0.00 C ATOM 178 C GLU A 12 -5.958 0.164 -4.854 1.00 0.00 C ATOM 179 O GLU A 12 -5.144 0.578 -5.679 1.00 0.00 O ATOM 180 CB GLU A 12 -7.658 -1.410 -5.791 1.00 0.00 C ATOM 181 CG GLU A 12 -7.868 -2.878 -6.169 1.00 0.00 C ATOM 182 CD GLU A 12 -6.825 -3.306 -7.196 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.045 -2.462 -7.607 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.821 -4.472 -7.557 1.00 0.00 O ATOM 0 H GLU A 12 -7.755 -1.756 -3.333 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.629 -1.913 -5.277 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.541 -1.025 -5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.522 -0.808 -6.689 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.794 -3.505 -5.280 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.870 -3.018 -6.576 1.00 0.00 H new ATOM 191 N ALA A 13 -6.471 0.930 -3.896 1.00 0.00 N ATOM 192 CA ALA A 13 -6.086 2.331 -3.770 1.00 0.00 C ATOM 193 C ALA A 13 -4.736 2.448 -3.071 1.00 0.00 C ATOM 194 O ALA A 13 -4.012 3.426 -3.258 1.00 0.00 O ATOM 195 CB ALA A 13 -7.145 3.095 -2.973 1.00 0.00 C ATOM 0 H ALA A 13 -7.147 0.609 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.007 2.761 -4.768 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.849 4.140 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.104 3.032 -3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.238 2.658 -1.979 1.00 0.00 H new ATOM 201 N ALA A 14 -4.403 1.442 -2.268 1.00 0.00 N ATOM 202 CA ALA A 14 -3.135 1.439 -1.547 1.00 0.00 C ATOM 203 C ALA A 14 -2.034 0.829 -2.408 1.00 0.00 C ATOM 204 O ALA A 14 -0.849 0.962 -2.102 1.00 0.00 O ATOM 205 CB ALA A 14 -3.273 0.637 -0.251 1.00 0.00 C ATOM 0 H ALA A 14 -4.989 0.624 -2.101 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.870 2.469 -1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.322 0.640 0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.041 1.089 0.376 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.554 -0.389 -0.487 1.00 0.00 H new ATOM 211 N LYS A 15 -2.432 0.161 -3.487 1.00 0.00 N ATOM 212 CA LYS A 15 -1.466 -0.463 -4.383 1.00 0.00 C ATOM 213 C LYS A 15 -0.317 0.496 -4.677 1.00 0.00 C ATOM 214 O LYS A 15 0.838 0.085 -4.758 1.00 0.00 O ATOM 215 CB LYS A 15 -2.151 -0.878 -5.691 1.00 0.00 C ATOM 216 CG LYS A 15 -2.401 0.355 -6.567 1.00 0.00 C ATOM 217 CD LYS A 15 -3.278 -0.034 -7.759 1.00 0.00 C ATOM 218 CE LYS A 15 -3.753 1.231 -8.479 1.00 0.00 C ATOM 219 NZ LYS A 15 -4.799 1.906 -7.661 1.00 0.00 N ATOM 0 H LYS A 15 -3.407 0.039 -3.760 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.064 -1.351 -3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.527 -1.594 -6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.095 -1.377 -5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.888 1.136 -5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.453 0.763 -6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.716 -0.667 -8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.135 -0.615 -7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.913 1.906 -8.643 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.153 0.975 -9.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.708 1.873 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.892 1.420 -6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.528 2.897 -7.500 1.00 0.00 H new ATOM 233 N ALA A 16 -0.642 1.777 -4.820 1.00 0.00 N ATOM 234 CA ALA A 16 0.375 2.784 -5.089 1.00 0.00 C ATOM 235 C ALA A 16 1.459 2.699 -4.031 1.00 0.00 C ATOM 236 O ALA A 16 2.623 2.430 -4.326 1.00 0.00 O ATOM 237 CB ALA A 16 -0.256 4.177 -5.064 1.00 0.00 C ATOM 0 H ALA A 16 -1.593 2.139 -4.755 1.00 0.00 H new ATOM 0 HA ALA A 16 0.809 2.605 -6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.509 4.927 -5.266 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.034 4.238 -5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.694 4.361 -4.083 1.00 0.00 H new ATOM 243 N ALA A 17 1.049 2.915 -2.793 1.00 0.00 N ATOM 244 CA ALA A 17 1.970 2.849 -1.666 1.00 0.00 C ATOM 245 C ALA A 17 2.765 1.557 -1.725 1.00 0.00 C ATOM 246 O ALA A 17 3.996 1.560 -1.710 1.00 0.00 O ATOM 247 CB ALA A 17 1.186 2.891 -0.358 1.00 0.00 C ATOM 0 H ALA A 17 0.086 3.137 -2.540 1.00 0.00 H new ATOM 0 HA ALA A 17 2.650 3.699 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.878 2.841 0.483 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.616 3.819 -0.305 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.503 2.043 -0.316 1.00 0.00 H new ATOM 253 N ALA A 18 2.029 0.460 -1.787 1.00 0.00 N ATOM 254 CA ALA A 18 2.621 -0.875 -1.846 1.00 0.00 C ATOM 255 C ALA A 18 3.984 -0.851 -2.538 1.00 0.00 C ATOM 256 O ALA A 18 4.982 -1.299 -1.973 1.00 0.00 O ATOM 257 CB ALA A 18 1.680 -1.822 -2.596 1.00 0.00 C ATOM 0 H ALA A 18 1.009 0.464 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 18 2.766 -1.227 -0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.123 -2.817 -2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.724 -1.873 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.522 -1.451 -3.609 1.00 0.00 H new ATOM 263 N LYS A 19 4.026 -0.322 -3.759 1.00 0.00 N ATOM 264 CA LYS A 19 5.279 -0.249 -4.499 1.00 0.00 C ATOM 265 C LYS A 19 6.188 0.803 -3.879 1.00 0.00 C ATOM 266 O LYS A 19 7.230 0.486 -3.307 1.00 0.00 O ATOM 267 CB LYS A 19 5.025 0.114 -5.967 1.00 0.00 C ATOM 268 CG LYS A 19 3.795 -0.634 -6.506 1.00 0.00 C ATOM 269 CD LYS A 19 2.758 0.382 -6.987 1.00 0.00 C ATOM 270 CE LYS A 19 1.586 -0.352 -7.643 1.00 0.00 C ATOM 271 NZ LYS A 19 0.702 0.634 -8.326 1.00 0.00 N ATOM 0 H LYS A 19 3.217 0.057 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 19 5.757 -1.228 -4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.873 1.189 -6.060 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.901 -0.137 -6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.085 -1.291 -7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.368 -1.266 -5.727 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.402 0.979 -6.147 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.212 1.072 -7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.957 -1.083 -8.362 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.021 -0.903 -6.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.162 0.157 -8.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.447 1.391 -7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.203 1.043 -9.141 1.00 0.00 H new ATOM 285 N ALA A 20 5.778 2.060 -4.004 1.00 0.00 N ATOM 286 CA ALA A 20 6.554 3.167 -3.456 1.00 0.00 C ATOM 287 C ALA A 20 7.082 2.821 -2.067 1.00 0.00 C ATOM 288 O ALA A 20 8.031 3.438 -1.582 1.00 0.00 O ATOM 289 CB ALA A 20 5.685 4.424 -3.376 1.00 0.00 C ATOM 0 H ALA A 20 4.918 2.337 -4.477 1.00 0.00 H new ATOM 0 HA ALA A 20 7.402 3.352 -4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.271 5.246 -2.966 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.336 4.689 -4.374 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.827 4.233 -2.731 1.00 0.00 H new ATOM 295 N ALA A 21 6.462 1.833 -1.431 1.00 0.00 N ATOM 296 CA ALA A 21 6.880 1.414 -0.098 1.00 0.00 C ATOM 297 C ALA A 21 8.116 0.523 -0.179 1.00 0.00 C ATOM 298 O ALA A 21 9.198 0.902 0.270 1.00 0.00 O ATOM 299 CB ALA A 21 5.747 0.654 0.593 1.00 0.00 C ATOM 0 H ALA A 21 5.674 1.311 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 21 7.124 2.305 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.069 0.346 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.874 1.301 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.489 -0.227 0.006 1.00 0.00 H new ATOM 305 N GLY A 22 7.948 -0.661 -0.760 1.00 0.00 N ATOM 306 CA GLY A 22 9.058 -1.597 -0.899 1.00 0.00 C ATOM 307 C GLY A 22 10.319 -0.875 -1.359 1.00 0.00 C ATOM 308 O GLY A 22 11.431 -1.244 -0.982 1.00 0.00 O ATOM 0 H GLY A 22 7.061 -0.993 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.244 -2.092 0.054 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.796 -2.375 -1.616 1.00 0.00 H new ATOM 312 N LYS A 23 10.135 0.158 -2.171 1.00 0.00 N ATOM 313 CA LYS A 23 11.260 0.934 -2.678 1.00 0.00 C ATOM 314 C LYS A 23 12.016 1.589 -1.525 1.00 0.00 C ATOM 315 O LYS A 23 13.159 1.235 -1.238 1.00 0.00 O ATOM 316 CB LYS A 23 10.752 2.008 -3.647 1.00 0.00 C ATOM 317 CG LYS A 23 11.865 2.392 -4.626 1.00 0.00 C ATOM 318 CD LYS A 23 13.075 2.912 -3.848 1.00 0.00 C ATOM 319 CE LYS A 23 13.985 3.710 -4.786 1.00 0.00 C ATOM 320 NZ LYS A 23 15.138 4.255 -4.016 1.00 0.00 N ATOM 0 H LYS A 23 9.221 0.477 -2.492 1.00 0.00 H new ATOM 0 HA LYS A 23 11.940 0.265 -3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.886 1.636 -4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.425 2.887 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.150 1.528 -5.226 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.508 3.156 -5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.745 3.542 -3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.626 2.078 -3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 23 14.343 3.071 -5.593 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.425 4.524 -5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.756 4.797 -4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.788 4.878 -3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.677 3.471 -3.596 1.00 0.00 H new ATOM 334 N ALA A 24 11.370 2.547 -0.872 1.00 0.00 N ATOM 335 CA ALA A 24 11.989 3.250 0.247 1.00 0.00 C ATOM 336 C ALA A 24 12.181 2.313 1.436 1.00 0.00 C ATOM 337 O ALA A 24 12.801 2.682 2.433 1.00 0.00 O ATOM 338 CB ALA A 24 11.117 4.435 0.666 1.00 0.00 C ATOM 0 H ALA A 24 10.423 2.854 -1.095 1.00 0.00 H new ATOM 0 HA ALA A 24 12.966 3.611 -0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.586 4.954 1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.009 5.122 -0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.134 4.074 0.969 1.00 0.00 H new ATOM 344 N ALA A 25 11.645 1.102 1.326 1.00 0.00 N ATOM 345 CA ALA A 25 11.767 0.125 2.402 1.00 0.00 C ATOM 346 C ALA A 25 13.210 -0.350 2.533 1.00 0.00 C ATOM 347 O ALA A 25 13.742 -0.451 3.639 1.00 0.00 O ATOM 348 CB ALA A 25 10.854 -1.071 2.130 1.00 0.00 C ATOM 0 H ALA A 25 11.126 0.775 0.511 1.00 0.00 H new ATOM 0 HA ALA A 25 11.468 0.602 3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.952 -1.795 2.939 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.820 -0.733 2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.139 -1.539 1.188 1.00 0.00 H new ATOM 354 N LEU A 26 13.838 -0.641 1.399 1.00 0.00 N ATOM 355 CA LEU A 26 15.220 -1.105 1.401 1.00 0.00 C ATOM 356 C LEU A 26 16.166 0.034 1.766 1.00 0.00 C ATOM 357 O LEU A 26 17.249 -0.193 2.305 1.00 0.00 O ATOM 358 CB LEU A 26 15.589 -1.659 0.022 1.00 0.00 C ATOM 359 CG LEU A 26 16.939 -2.388 0.094 1.00 0.00 C ATOM 360 CD1 LEU A 26 16.731 -3.892 -0.108 1.00 0.00 C ATOM 361 CD2 LEU A 26 17.874 -1.858 -0.998 1.00 0.00 C ATOM 0 H LEU A 26 13.416 -0.565 0.474 1.00 0.00 H new ATOM 0 HA LEU A 26 15.317 -1.895 2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.814 -2.344 -0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.643 -0.847 -0.703 1.00 0.00 H new ATOM 0 HG LEU A 26 17.383 -2.211 1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 26 17.693 -4.403 -0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.073 -4.276 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.279 -4.069 -1.084 1.00 0.00 H new ATOM 0 HD21 LEU A 26 18.830 -2.378 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 26 17.424 -2.028 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 26 18.034 -0.790 -0.853 1.00 0.00 H new ATOM 373 N ASN A 27 15.749 1.261 1.468 1.00 0.00 N ATOM 374 CA ASN A 27 16.568 2.429 1.769 1.00 0.00 C ATOM 375 C ASN A 27 16.936 2.458 3.249 1.00 0.00 C ATOM 376 O ASN A 27 17.930 3.070 3.639 1.00 0.00 O ATOM 377 CB ASN A 27 15.809 3.707 1.406 1.00 0.00 C ATOM 378 CG ASN A 27 16.765 4.895 1.391 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.202 5.354 2.446 1.00 0.00 O ATOM 380 ND2 ASN A 27 17.119 5.422 0.251 1.00 0.00 N ATOM 0 H ASN A 27 14.856 1.471 1.022 1.00 0.00 H new ATOM 0 HA ASN A 27 17.483 2.369 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.339 3.596 0.429 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.010 3.882 2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.759 6.216 0.233 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.756 5.040 -0.622 1.00 0.00 H new ATOM 387 N ALA A 28 16.127 1.793 4.068 1.00 0.00 N ATOM 388 CA ALA A 28 16.378 1.749 5.502 1.00 0.00 C ATOM 389 C ALA A 28 17.754 1.156 5.789 1.00 0.00 C ATOM 390 O ALA A 28 18.606 1.806 6.392 1.00 0.00 O ATOM 391 CB ALA A 28 15.302 0.911 6.196 1.00 0.00 C ATOM 0 H ALA A 28 15.298 1.281 3.765 1.00 0.00 H new ATOM 0 HA ALA A 28 16.348 2.768 5.888 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.497 0.883 7.268 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.323 1.355 6.017 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.318 -0.104 5.798 1.00 0.00 H new ATOM 397 N VAL A 29 17.963 -0.081 5.349 1.00 0.00 N ATOM 398 CA VAL A 29 19.242 -0.747 5.563 1.00 0.00 C ATOM 399 C VAL A 29 20.394 0.197 5.236 1.00 0.00 C ATOM 400 O VAL A 29 21.374 0.277 5.976 1.00 0.00 O ATOM 401 CB VAL A 29 19.338 -1.994 4.683 1.00 0.00 C ATOM 402 CG1 VAL A 29 20.691 -2.673 4.905 1.00 0.00 C ATOM 403 CG2 VAL A 29 18.216 -2.967 5.054 1.00 0.00 C ATOM 0 H VAL A 29 17.271 -0.637 4.847 1.00 0.00 H new ATOM 0 HA VAL A 29 19.308 -1.039 6.611 1.00 0.00 H new ATOM 0 HB VAL A 29 19.242 -1.707 3.636 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.759 -3.562 4.278 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.492 -1.982 4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.787 -2.960 5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.284 -3.856 4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 29 18.314 -3.253 6.101 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.251 -2.486 4.898 1.00 0.00 H new ATOM 413 N SER A 30 20.263 0.913 4.123 1.00 0.00 N ATOM 414 CA SER A 30 21.296 1.852 3.705 1.00 0.00 C ATOM 415 C SER A 30 21.483 2.945 4.752 1.00 0.00 C ATOM 416 O SER A 30 22.600 3.208 5.195 1.00 0.00 O ATOM 417 CB SER A 30 20.915 2.485 2.367 1.00 0.00 C ATOM 418 OG SER A 30 22.052 3.138 1.815 1.00 0.00 O ATOM 0 H SER A 30 19.458 0.861 3.499 1.00 0.00 H new ATOM 0 HA SER A 30 22.233 1.306 3.595 1.00 0.00 H new ATOM 0 HB2 SER A 30 20.551 1.720 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 30 20.104 3.199 2.507 1.00 0.00 H new ATOM 0 HG SER A 30 21.811 3.544 0.956 1.00 0.00 H new ATOM 424 N GLU A 31 20.381 3.576 5.147 1.00 0.00 N ATOM 425 CA GLU A 31 20.442 4.637 6.145 1.00 0.00 C ATOM 426 C GLU A 31 21.112 4.132 7.418 1.00 0.00 C ATOM 427 O GLU A 31 21.845 4.867 8.080 1.00 0.00 O ATOM 428 CB GLU A 31 19.033 5.135 6.470 1.00 0.00 C ATOM 429 CG GLU A 31 19.122 6.448 7.251 1.00 0.00 C ATOM 430 CD GLU A 31 19.602 7.569 6.334 1.00 0.00 C ATOM 431 OE1 GLU A 31 19.336 7.490 5.146 1.00 0.00 O ATOM 432 OE2 GLU A 31 20.230 8.488 6.833 1.00 0.00 O ATOM 0 H GLU A 31 19.445 3.374 4.795 1.00 0.00 H new ATOM 0 HA GLU A 31 21.030 5.460 5.738 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.468 5.285 5.550 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.498 4.387 7.055 1.00 0.00 H new ATOM 0 HG2 GLU A 31 18.147 6.700 7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.808 6.335 8.091 1.00 0.00 H new ATOM 439 N ALA A 32 20.858 2.871 7.752 1.00 0.00 N ATOM 440 CA ALA A 32 21.445 2.275 8.946 1.00 0.00 C ATOM 441 C ALA A 32 22.935 2.595 9.023 1.00 0.00 C ATOM 442 O ALA A 32 23.373 3.353 9.887 1.00 0.00 O ATOM 443 CB ALA A 32 21.245 0.759 8.925 1.00 0.00 C ATOM 0 H ALA A 32 20.254 2.246 7.217 1.00 0.00 H new ATOM 0 HA ALA A 32 20.949 2.693 9.822 1.00 0.00 H new ATOM 0 HB1 ALA A 32 21.686 0.321 9.820 1.00 0.00 H new ATOM 0 HB2 ALA A 32 20.179 0.533 8.898 1.00 0.00 H new ATOM 0 HB3 ALA A 32 21.727 0.341 8.041 1.00 0.00 H new ATOM 449 N VAL A 33 23.706 2.011 8.110 1.00 0.00 N ATOM 450 CA VAL A 33 25.147 2.238 8.079 1.00 0.00 C ATOM 451 C VAL A 33 25.486 3.406 7.158 1.00 0.00 C ATOM 452 O VAL A 33 24.706 3.747 6.268 1.00 0.00 O ATOM 453 CB VAL A 33 25.862 0.978 7.591 1.00 0.00 C ATOM 454 CG1 VAL A 33 27.362 1.105 7.858 1.00 0.00 C ATOM 455 CG2 VAL A 33 25.311 -0.239 8.338 1.00 0.00 C ATOM 0 H VAL A 33 23.360 1.381 7.386 1.00 0.00 H new ATOM 0 HA VAL A 33 25.480 2.478 9.089 1.00 0.00 H new ATOM 0 HB VAL A 33 25.695 0.856 6.521 1.00 0.00 H new ATOM 0 HG11 VAL A 33 27.871 0.206 7.510 1.00 0.00 H new ATOM 0 HG12 VAL A 33 27.754 1.973 7.327 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.532 1.227 8.928 1.00 0.00 H new ATOM 0 HG21 VAL A 33 25.819 -1.139 7.992 1.00 0.00 H new ATOM 0 HG22 VAL A 33 25.479 -0.116 9.408 1.00 0.00 H new ATOM 0 HG23 VAL A 33 24.242 -0.330 8.147 1.00 0.00 H new HETATM 465 N NH2 A 34 26.613 4.044 7.318 1.00 0.00 N TER 468 NH2 A 34