USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 hydrogens (0 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.158) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.262 K(o=-0.26,f=-1.1!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -47:sc= -0.273 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.486 15.073 -3.372 1.00 0.00 N ATOM 2 CA PRO A 1 -1.419 14.906 -4.848 1.00 0.00 C ATOM 3 C PRO A 1 -2.760 15.209 -5.517 1.00 0.00 C ATOM 4 O PRO A 1 -2.831 16.014 -6.445 1.00 0.00 O ATOM 5 CB PRO A 1 -0.989 13.469 -5.130 1.00 0.00 C ATOM 6 CG PRO A 1 -0.903 12.833 -3.781 1.00 0.00 C ATOM 7 CD PRO A 1 -0.730 13.956 -2.785 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.454 15.064 -3.050 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.086 15.968 -3.090 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.701 15.613 -5.263 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -1.711 12.956 -5.765 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -0.030 13.436 -5.646 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -1.804 12.259 -3.565 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.064 12.139 -3.732 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -1.119 13.683 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.321 14.212 -2.651 1.00 0.00 H new ATOM 17 N LEU A 2 -3.819 14.564 -5.038 1.00 0.00 N ATOM 18 CA LEU A 2 -5.151 14.770 -5.586 1.00 0.00 C ATOM 19 C LEU A 2 -6.045 15.446 -4.534 1.00 0.00 C ATOM 20 O LEU A 2 -5.752 16.562 -4.102 1.00 0.00 O ATOM 21 CB LEU A 2 -5.732 13.425 -6.065 1.00 0.00 C ATOM 22 CG LEU A 2 -4.700 12.365 -6.444 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.193 11.654 -5.198 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.303 11.369 -7.421 1.00 0.00 C ATOM 0 H LEU A 2 -3.778 13.894 -4.270 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.101 15.432 -6.451 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.369 13.023 -5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.371 13.611 -6.928 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.855 12.855 -6.929 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.458 10.901 -5.482 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.730 12.379 -4.529 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.028 11.172 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.557 10.619 -7.683 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.162 10.881 -6.960 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.624 11.892 -8.322 1.00 0.00 H new ATOM 36 N SER A 3 -7.110 14.776 -4.101 1.00 0.00 N ATOM 37 CA SER A 3 -7.999 15.319 -3.086 1.00 0.00 C ATOM 38 C SER A 3 -8.314 14.241 -2.055 1.00 0.00 C ATOM 39 O SER A 3 -8.855 14.520 -0.986 1.00 0.00 O ATOM 40 CB SER A 3 -9.292 15.832 -3.724 1.00 0.00 C ATOM 41 OG SER A 3 -9.027 16.878 -4.643 1.00 0.00 O ATOM 0 H SER A 3 -7.376 13.852 -4.441 1.00 0.00 H new ATOM 0 HA SER A 3 -7.504 16.156 -2.593 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.798 15.014 -4.236 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.968 16.189 -2.947 1.00 0.00 H new ATOM 0 HG SER A 3 -9.869 17.187 -5.038 1.00 0.00 H new ATOM 47 N ARG A 4 -7.982 13.000 -2.407 1.00 0.00 N ATOM 48 CA ARG A 4 -8.231 11.859 -1.551 1.00 0.00 C ATOM 49 C ARG A 4 -6.935 11.192 -1.133 1.00 0.00 C ATOM 50 O ARG A 4 -6.826 10.619 -0.049 1.00 0.00 O ATOM 51 CB ARG A 4 -9.083 10.857 -2.323 1.00 0.00 C ATOM 52 CG ARG A 4 -8.297 10.008 -3.323 1.00 0.00 C ATOM 53 CD ARG A 4 -9.026 9.905 -4.651 1.00 0.00 C ATOM 54 NE ARG A 4 -10.439 9.571 -4.479 1.00 0.00 N ATOM 55 CZ ARG A 4 -10.877 8.373 -4.097 1.00 0.00 C ATOM 56 NH1 ARG A 4 -10.019 7.394 -3.840 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.179 8.155 -3.970 1.00 0.00 N ATOM 0 H ARG A 4 -7.534 12.766 -3.293 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.744 12.197 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.580 10.196 -1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.865 11.397 -2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.311 10.446 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.141 9.010 -2.913 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.940 10.851 -5.185 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.547 9.145 -5.269 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.130 10.299 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.016 7.557 -3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.362 6.479 -3.548 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.843 8.904 -4.165 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.516 7.238 -3.678 1.00 0.00 H new ATOM 71 N GLY A 5 -5.979 11.235 -2.036 1.00 0.00 N ATOM 72 CA GLY A 5 -4.709 10.594 -1.805 1.00 0.00 C ATOM 73 C GLY A 5 -4.765 9.157 -2.261 1.00 0.00 C ATOM 74 O GLY A 5 -4.234 8.266 -1.600 1.00 0.00 O ATOM 0 H GLY A 5 -6.060 11.708 -2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.922 11.124 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.458 10.638 -0.745 1.00 0.00 H new ATOM 78 N LYS A 6 -5.426 8.932 -3.402 1.00 0.00 N ATOM 79 CA LYS A 6 -5.567 7.587 -3.949 1.00 0.00 C ATOM 80 C LYS A 6 -4.225 6.925 -4.147 1.00 0.00 C ATOM 81 O LYS A 6 -4.145 5.709 -4.304 1.00 0.00 O ATOM 82 CB LYS A 6 -6.343 7.577 -5.243 1.00 0.00 C ATOM 83 CG LYS A 6 -6.052 8.756 -6.159 1.00 0.00 C ATOM 84 CD LYS A 6 -6.398 8.434 -7.605 1.00 0.00 C ATOM 85 CE LYS A 6 -7.876 8.656 -7.887 1.00 0.00 C ATOM 86 NZ LYS A 6 -8.129 8.949 -9.325 1.00 0.00 N ATOM 0 H LYS A 6 -5.868 9.663 -3.959 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.132 7.015 -3.213 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.122 6.654 -5.778 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.409 7.565 -5.014 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.624 9.624 -5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.998 9.024 -6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.802 9.058 -8.271 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.137 7.398 -7.821 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.439 7.770 -7.592 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.242 9.483 -7.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.148 9.094 -9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.612 9.809 -9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.804 8.149 -9.905 1.00 0.00 H new ATOM 100 N LYS A 7 -3.165 7.714 -4.083 1.00 0.00 N ATOM 101 CA LYS A 7 -1.823 7.168 -4.187 1.00 0.00 C ATOM 102 C LYS A 7 -1.698 6.026 -3.190 1.00 0.00 C ATOM 103 O LYS A 7 -0.877 5.122 -3.322 1.00 0.00 O ATOM 104 CB LYS A 7 -0.793 8.252 -3.879 1.00 0.00 C ATOM 105 CG LYS A 7 -0.679 8.619 -2.404 1.00 0.00 C ATOM 106 CD LYS A 7 -1.420 9.907 -2.087 1.00 0.00 C ATOM 107 CE LYS A 7 -1.618 10.083 -0.590 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.181 11.429 -0.126 1.00 0.00 N ATOM 0 H LYS A 7 -3.207 8.726 -3.961 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.641 6.803 -5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.182 7.919 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.048 9.148 -4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.080 7.809 -1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.372 8.728 -2.136 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.862 10.756 -2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.390 9.902 -2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.670 9.938 -0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.057 9.315 -0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.139 11.441 0.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.239 11.641 -0.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.859 12.146 -0.454 1.00 0.00 H new ATOM 122 N TRP A 8 -2.567 6.105 -2.198 1.00 0.00 N ATOM 123 CA TRP A 8 -2.660 5.108 -1.140 1.00 0.00 C ATOM 124 C TRP A 8 -3.341 3.883 -1.676 1.00 0.00 C ATOM 125 O TRP A 8 -2.927 2.767 -1.404 1.00 0.00 O ATOM 126 CB TRP A 8 -3.444 5.623 0.072 1.00 0.00 C ATOM 127 CG TRP A 8 -4.929 5.388 -0.016 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.759 5.897 -0.956 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.752 4.589 0.846 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.047 5.499 -0.738 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.075 4.698 0.372 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.507 3.804 1.973 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.142 4.055 0.992 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.565 3.166 2.585 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.867 3.298 2.097 1.00 0.00 C ATOM 0 H TRP A 8 -3.235 6.869 -2.101 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.646 4.879 -0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.062 5.139 0.971 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.261 6.692 0.183 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.445 6.533 -1.770 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.854 5.756 -1.307 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.504 3.698 2.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.149 4.150 0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.384 2.554 3.456 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.675 2.791 2.604 1.00 0.00 H new ATOM 146 N THR A 9 -4.389 4.131 -2.463 1.00 0.00 N ATOM 147 CA THR A 9 -5.172 3.075 -3.076 1.00 0.00 C ATOM 148 C THR A 9 -4.228 2.148 -3.789 1.00 0.00 C ATOM 149 O THR A 9 -4.457 0.957 -3.893 1.00 0.00 O ATOM 150 CB THR A 9 -6.205 3.658 -4.043 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.508 3.214 -3.712 1.00 0.00 O ATOM 152 CG2 THR A 9 -5.951 3.293 -5.489 1.00 0.00 C ATOM 0 H THR A 9 -4.713 5.071 -2.689 1.00 0.00 H new ATOM 0 HA THR A 9 -5.722 2.525 -2.312 1.00 0.00 H new ATOM 0 HB THR A 9 -6.116 4.739 -3.939 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.154 3.599 -4.340 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.721 3.740 -6.118 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.973 3.667 -5.792 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.976 2.209 -5.600 1.00 0.00 H new ATOM 160 N GLU A 10 -3.131 2.721 -4.222 1.00 0.00 N ATOM 161 CA GLU A 10 -2.079 1.981 -4.867 1.00 0.00 C ATOM 162 C GLU A 10 -1.686 0.808 -3.982 1.00 0.00 C ATOM 163 O GLU A 10 -1.396 -0.289 -4.457 1.00 0.00 O ATOM 164 CB GLU A 10 -0.907 2.943 -5.070 1.00 0.00 C ATOM 165 CG GLU A 10 0.356 2.568 -4.303 1.00 0.00 C ATOM 166 CD GLU A 10 1.086 1.374 -4.893 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.498 0.678 -5.746 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.244 1.132 -4.494 1.00 0.00 O ATOM 0 H GLU A 10 -2.944 3.720 -4.135 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.394 1.581 -5.831 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.671 2.990 -6.133 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.217 3.943 -4.768 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.030 3.425 -4.286 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.093 2.349 -3.268 1.00 0.00 H new ATOM 175 N LYS A 11 -1.701 1.073 -2.687 1.00 0.00 N ATOM 176 CA LYS A 11 -1.374 0.088 -1.683 1.00 0.00 C ATOM 177 C LYS A 11 -2.502 -0.880 -1.484 1.00 0.00 C ATOM 178 O LYS A 11 -2.293 -2.031 -1.130 1.00 0.00 O ATOM 179 CB LYS A 11 -1.121 0.775 -0.378 1.00 0.00 C ATOM 180 CG LYS A 11 -0.103 1.875 -0.494 1.00 0.00 C ATOM 181 CD LYS A 11 -0.162 2.840 0.683 1.00 0.00 C ATOM 182 CE LYS A 11 -1.147 2.379 1.754 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.031 3.181 3.004 1.00 0.00 N ATOM 0 H LYS A 11 -1.943 1.987 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.490 -0.453 -2.021 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.057 1.189 -0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.779 0.043 0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.894 1.440 -0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.268 2.424 -1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.831 2.937 1.122 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.451 3.829 0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.164 2.455 1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.970 1.328 1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.718 2.834 3.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.069 3.089 3.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.225 4.181 2.794 1.00 0.00 H new ATOM 197 N LEU A 12 -3.699 -0.421 -1.723 1.00 0.00 N ATOM 198 CA LEU A 12 -4.843 -1.284 -1.574 1.00 0.00 C ATOM 199 C LEU A 12 -5.117 -1.873 -2.906 1.00 0.00 C ATOM 200 O LEU A 12 -5.523 -3.024 -3.032 1.00 0.00 O ATOM 201 CB LEU A 12 -6.072 -0.627 -1.001 1.00 0.00 C ATOM 202 CG LEU A 12 -5.984 0.831 -0.618 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.751 1.014 0.651 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.549 1.296 -0.453 1.00 0.00 C ATOM 0 H LEU A 12 -3.909 0.532 -2.018 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.597 -2.044 -0.833 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.877 -0.733 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.368 -1.188 -0.114 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.408 1.439 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.707 2.060 0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.790 0.726 0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.316 0.390 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.538 2.351 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.065 0.711 0.329 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.012 1.160 -1.392 1.00 0.00 H new ATOM 216 N ALA A 13 -4.751 -1.115 -3.916 1.00 0.00 N ATOM 217 CA ALA A 13 -4.827 -1.628 -5.246 1.00 0.00 C ATOM 218 C ALA A 13 -3.941 -2.859 -5.249 1.00 0.00 C ATOM 219 O ALA A 13 -4.043 -3.724 -6.119 1.00 0.00 O ATOM 220 CB ALA A 13 -4.365 -0.600 -6.270 1.00 0.00 C ATOM 0 H ALA A 13 -4.405 -0.159 -3.835 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.852 -1.871 -5.526 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.437 -1.026 -7.271 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.997 0.286 -6.206 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.330 -0.323 -6.067 1.00 0.00 H new ATOM 226 N ARG A 14 -3.074 -2.931 -4.216 1.00 0.00 N ATOM 227 CA ARG A 14 -2.179 -4.061 -4.058 1.00 0.00 C ATOM 228 C ARG A 14 -2.513 -4.855 -2.792 1.00 0.00 C ATOM 229 O ARG A 14 -2.048 -5.982 -2.623 1.00 0.00 O ATOM 230 CB ARG A 14 -0.763 -3.548 -3.930 1.00 0.00 C ATOM 231 CG ARG A 14 -0.634 -2.651 -2.724 1.00 0.00 C ATOM 232 CD ARG A 14 0.487 -3.065 -1.811 1.00 0.00 C ATOM 233 NE ARG A 14 1.718 -3.368 -2.543 1.00 0.00 N ATOM 234 CZ ARG A 14 2.354 -2.499 -3.332 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.928 -1.245 -3.445 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.438 -2.883 -3.994 1.00 0.00 N ATOM 0 H ARG A 14 -2.987 -2.218 -3.492 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.289 -4.710 -4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.072 -4.387 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.486 -2.999 -4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.468 -1.626 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.572 -2.659 -2.168 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.681 -2.268 -1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.182 -3.942 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 14 2.115 -4.302 -2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.106 -0.937 -2.925 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.423 -0.591 -4.051 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.782 -3.839 -3.899 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.927 -2.223 -4.598 1.00 0.00 H new ATOM 250 N PHE A 15 -3.284 -4.249 -1.881 1.00 0.00 N ATOM 251 CA PHE A 15 -3.610 -4.920 -0.621 1.00 0.00 C ATOM 252 C PHE A 15 -5.107 -5.119 -0.424 1.00 0.00 C ATOM 253 O PHE A 15 -5.524 -6.151 0.095 1.00 0.00 O ATOM 254 CB PHE A 15 -2.954 -4.190 0.572 1.00 0.00 C ATOM 255 CG PHE A 15 -3.545 -2.884 1.003 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.885 -2.750 1.310 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.727 -1.777 1.137 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.387 -1.557 1.727 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.218 -0.588 1.563 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.557 -0.463 1.861 1.00 0.00 C ATOM 0 H PHE A 15 -3.685 -3.317 -1.989 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.189 -5.924 -0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.972 -4.864 1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.907 -4.018 0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.542 -3.603 1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.677 -1.862 0.898 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.439 -1.466 1.954 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.560 0.261 1.669 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.954 0.484 2.197 1.00 0.00 H new ATOM 270 N GLN A 16 -5.889 -4.128 -0.843 1.00 0.00 N ATOM 271 CA GLN A 16 -7.351 -4.112 -0.741 1.00 0.00 C ATOM 272 C GLN A 16 -7.904 -5.398 -0.153 1.00 0.00 C ATOM 273 O GLN A 16 -8.766 -6.064 -0.726 1.00 0.00 O ATOM 274 CB GLN A 16 -7.932 -3.891 -2.135 1.00 0.00 C ATOM 275 CG GLN A 16 -8.337 -2.456 -2.407 1.00 0.00 C ATOM 276 CD GLN A 16 -9.696 -2.345 -3.069 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.585 -3.162 -2.827 1.00 0.00 O ATOM 278 NE2 GLN A 16 -9.864 -1.331 -3.909 1.00 0.00 N ATOM 0 H GLN A 16 -5.513 -3.285 -1.277 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.637 -3.305 -0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.196 -4.198 -2.878 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.802 -4.535 -2.262 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -8.349 -1.902 -1.468 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.588 -1.986 -3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.099 -0.678 -4.079 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.758 -1.205 -4.384 1.00 0.00 H new ATOM 287 N ARG A 17 -7.378 -5.717 1.011 1.00 0.00 N ATOM 288 CA ARG A 17 -7.776 -6.914 1.745 1.00 0.00 C ATOM 289 C ARG A 17 -8.778 -6.576 2.837 1.00 0.00 C ATOM 290 O ARG A 17 -9.939 -6.985 2.785 1.00 0.00 O ATOM 291 CB ARG A 17 -6.555 -7.616 2.349 1.00 0.00 C ATOM 292 CG ARG A 17 -5.503 -6.675 2.921 1.00 0.00 C ATOM 293 CD ARG A 17 -4.102 -7.233 2.752 1.00 0.00 C ATOM 294 NE ARG A 17 -3.793 -7.541 1.357 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.599 -7.951 0.936 1.00 0.00 C ATOM 296 NH1 ARG A 17 -1.600 -8.102 1.797 1.00 0.00 N ATOM 297 NH2 ARG A 17 -2.402 -8.208 -0.350 1.00 0.00 N ATOM 0 H ARG A 17 -6.664 -5.160 1.480 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.252 -7.593 1.037 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.892 -8.287 3.139 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.091 -8.235 1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.572 -5.707 2.425 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.702 -6.506 3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.378 -6.512 3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.998 -8.136 3.353 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.536 -7.436 0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.745 -7.904 2.787 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.687 -8.417 1.469 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.166 -8.091 -1.016 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.487 -8.522 -0.673 1.00 0.00 H new ATOM 311 N SER A 18 -8.321 -5.822 3.820 1.00 0.00 N ATOM 312 CA SER A 18 -9.166 -5.411 4.934 1.00 0.00 C ATOM 313 C SER A 18 -9.725 -4.015 4.706 1.00 0.00 C ATOM 314 O SER A 18 -10.254 -3.388 5.625 1.00 0.00 O ATOM 315 CB SER A 18 -8.378 -5.419 6.230 1.00 0.00 C ATOM 316 OG SER A 18 -7.944 -6.728 6.562 1.00 0.00 O ATOM 0 H SER A 18 -7.362 -5.478 3.872 1.00 0.00 H new ATOM 0 HA SER A 18 -9.990 -6.121 5.001 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.515 -4.760 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.996 -5.023 7.036 1.00 0.00 H new ATOM 0 HG SER A 18 -7.438 -6.702 7.401 1.00 0.00 H new ATOM 322 N SER A 19 -9.609 -3.535 3.477 1.00 0.00 N ATOM 323 CA SER A 19 -10.104 -2.208 3.116 1.00 0.00 C ATOM 324 C SER A 19 -11.551 -2.005 3.564 1.00 0.00 C ATOM 325 O SER A 19 -12.049 -0.880 3.592 1.00 0.00 O ATOM 326 CB SER A 19 -9.995 -1.998 1.605 1.00 0.00 C ATOM 327 OG SER A 19 -9.550 -0.687 1.302 1.00 0.00 O ATOM 0 H SER A 19 -9.175 -4.044 2.707 1.00 0.00 H new ATOM 0 HA SER A 19 -9.486 -1.473 3.632 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.303 -2.727 1.183 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.965 -2.173 1.140 1.00 0.00 H new ATOM 0 HG SER A 19 -10.063 -0.038 1.827 1.00 0.00 H new ATOM 333 N ALA A 20 -12.222 -3.098 3.916 1.00 0.00 N ATOM 334 CA ALA A 20 -13.608 -3.032 4.364 1.00 0.00 C ATOM 335 C ALA A 20 -13.704 -2.443 5.763 1.00 0.00 C ATOM 336 O ALA A 20 -14.674 -1.762 6.088 1.00 0.00 O ATOM 337 CB ALA A 20 -14.238 -4.415 4.327 1.00 0.00 C ATOM 0 H ALA A 20 -11.828 -4.039 3.899 1.00 0.00 H new ATOM 0 HA ALA A 20 -14.154 -2.377 3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -15.273 -4.353 4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -14.211 -4.800 3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.683 -5.085 4.983 1.00 0.00 H new ATOM 343 N LYS A 21 -12.686 -2.742 6.575 1.00 0.00 N ATOM 344 CA LYS A 21 -12.583 -2.305 7.969 1.00 0.00 C ATOM 345 C LYS A 21 -13.675 -1.341 8.341 1.00 0.00 C ATOM 346 O LYS A 21 -13.467 -0.147 8.561 1.00 0.00 O ATOM 347 CB LYS A 21 -11.231 -1.673 8.241 1.00 0.00 C ATOM 348 CG LYS A 21 -10.748 -0.744 7.138 1.00 0.00 C ATOM 349 CD LYS A 21 -10.837 0.715 7.558 1.00 0.00 C ATOM 350 CE LYS A 21 -9.908 1.591 6.735 1.00 0.00 C ATOM 351 NZ LYS A 21 -9.758 2.951 7.323 1.00 0.00 N ATOM 0 H LYS A 21 -11.893 -3.308 6.274 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.694 -3.197 8.586 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.284 -1.114 9.175 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.494 -2.464 8.384 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.717 -0.987 6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.346 -0.902 6.240 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.863 1.065 7.445 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.584 0.806 8.614 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.929 1.116 6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.295 1.676 5.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.116 3.516 6.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.688 3.415 7.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.365 2.873 8.283 1.00 0.00 H new ATOM 365 N LYS A 22 -14.840 -1.917 8.400 1.00 0.00 N ATOM 366 CA LYS A 22 -16.062 -1.196 8.742 1.00 0.00 C ATOM 367 C LYS A 22 -16.599 -1.626 10.108 1.00 0.00 C ATOM 368 O LYS A 22 -17.667 -1.181 10.529 1.00 0.00 O ATOM 369 CB LYS A 22 -17.129 -1.425 7.669 1.00 0.00 C ATOM 370 CG LYS A 22 -17.539 -2.880 7.518 1.00 0.00 C ATOM 371 CD LYS A 22 -18.802 -3.187 8.305 1.00 0.00 C ATOM 372 CE LYS A 22 -19.284 -4.607 8.054 1.00 0.00 C ATOM 373 NZ LYS A 22 -20.731 -4.766 8.367 1.00 0.00 N ATOM 0 H LYS A 22 -14.985 -2.909 8.213 1.00 0.00 H new ATOM 0 HA LYS A 22 -15.820 -0.134 8.791 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -18.010 -0.832 7.913 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -16.754 -1.061 6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.702 -3.106 6.464 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.730 -3.525 7.861 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -18.611 -3.049 9.369 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -19.585 -2.481 8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -19.107 -4.871 7.011 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.703 -5.300 8.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -21.020 -5.748 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -20.897 -4.538 9.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -21.288 -4.123 7.769 1.00 0.00 H new ATOM 387 N LYS A 23 -15.852 -2.482 10.800 1.00 0.00 N ATOM 388 CA LYS A 23 -16.255 -2.954 12.117 1.00 0.00 C ATOM 389 C LYS A 23 -15.063 -2.961 13.064 1.00 0.00 C ATOM 390 O LYS A 23 -14.710 -3.992 13.638 1.00 0.00 O ATOM 391 CB LYS A 23 -16.859 -4.357 12.020 1.00 0.00 C ATOM 392 CG LYS A 23 -15.976 -5.349 11.278 1.00 0.00 C ATOM 393 CD LYS A 23 -16.741 -6.066 10.175 1.00 0.00 C ATOM 394 CE LYS A 23 -16.405 -7.548 10.136 1.00 0.00 C ATOM 395 NZ LYS A 23 -17.461 -8.374 10.784 1.00 0.00 N ATOM 0 H LYS A 23 -14.965 -2.862 10.469 1.00 0.00 H new ATOM 0 HA LYS A 23 -17.011 -2.275 12.510 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -17.048 -4.733 13.026 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -17.824 -4.294 11.517 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.122 -4.826 10.848 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.580 -6.081 11.982 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -17.812 -5.939 10.332 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.504 -5.613 9.213 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.281 -7.865 9.101 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.452 -7.718 10.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.194 -9.378 10.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.562 -8.089 11.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.365 -8.232 10.290 1.00 0.00 H new ATOM 409 N ARG A 24 -14.447 -1.798 13.220 1.00 0.00 N ATOM 410 CA ARG A 24 -13.289 -1.653 14.095 1.00 0.00 C ATOM 411 C ARG A 24 -12.142 -2.543 13.631 1.00 0.00 C ATOM 412 O ARG A 24 -11.325 -2.075 12.810 1.00 0.00 O ATOM 413 CB ARG A 24 -13.668 -1.999 15.537 1.00 0.00 C ATOM 414 CG ARG A 24 -14.625 -1.003 16.170 1.00 0.00 C ATOM 415 CD ARG A 24 -15.722 -1.704 16.957 1.00 0.00 C ATOM 416 NE ARG A 24 -16.819 -2.141 16.097 1.00 0.00 N ATOM 417 CZ ARG A 24 -17.639 -1.309 15.461 1.00 0.00 C ATOM 418 NH1 ARG A 24 -17.490 0.005 15.584 1.00 0.00 N ATOM 419 NH2 ARG A 24 -18.611 -1.791 14.698 1.00 0.00 N ATOM 420 OXT ARG A 24 -12.067 -3.701 14.093 1.00 0.00 O ATOM 0 H ARG A 24 -14.730 -0.938 12.751 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.959 -0.615 14.052 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.122 -2.990 15.557 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.761 -2.052 16.139 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.072 -0.335 16.831 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.073 -0.383 15.393 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.302 -2.566 17.475 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.107 -1.029 17.721 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.965 -3.143 15.977 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.744 0.381 16.169 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.122 0.638 15.094 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.729 -2.799 14.599 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.240 -1.153 14.210 1.00 0.00 H new TER 434 ARG A 24