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+ 150:sc= -0.546 (180deg=-1.25) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.242 X(o=-0.24,f=-0.027) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 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 -1.478 15.027 -4.580 1.00 0.00 N ATOM 2 CA PRO A 1 -1.826 14.811 -6.012 1.00 0.00 C ATOM 3 C PRO A 1 -3.288 15.152 -6.299 1.00 0.00 C ATOM 4 O PRO A 1 -3.590 15.890 -7.238 1.00 0.00 O ATOM 5 CB PRO A 1 -1.543 13.347 -6.339 1.00 0.00 C ATOM 6 CG PRO A 1 -1.230 12.728 -5.019 1.00 0.00 C ATOM 7 CD PRO A 1 -0.725 13.842 -4.134 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.321 15.151 -4.019 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.919 15.873 -4.469 1.00 0.00 H new ATOM 0 HA PRO A 1 -1.225 15.471 -6.637 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -2.404 12.871 -6.808 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -0.708 13.249 -7.032 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -2.116 12.262 -4.589 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.478 11.946 -5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -0.907 13.628 -3.081 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.349 13.986 -4.249 1.00 0.00 H new ATOM 17 N LEU A 2 -4.190 14.612 -5.485 1.00 0.00 N ATOM 18 CA LEU A 2 -5.613 14.858 -5.649 1.00 0.00 C ATOM 19 C LEU A 2 -6.188 15.517 -4.386 1.00 0.00 C ATOM 20 O LEU A 2 -5.784 16.624 -4.031 1.00 0.00 O ATOM 21 CB LEU A 2 -6.327 13.542 -5.979 1.00 0.00 C ATOM 22 CG LEU A 2 -6.021 12.385 -5.050 1.00 0.00 C ATOM 23 CD1 LEU A 2 -7.236 11.478 -4.970 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.797 11.625 -5.537 1.00 0.00 C ATOM 0 H LEU A 2 -3.956 14.000 -4.704 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.773 15.547 -6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.402 13.719 -5.968 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.062 13.250 -6.995 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.797 12.763 -4.052 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.023 10.643 -4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.086 12.042 -4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.472 11.098 -5.964 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.590 10.797 -4.859 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.984 11.237 -6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.939 12.296 -5.563 1.00 0.00 H new ATOM 36 N SER A 3 -7.110 14.844 -3.696 1.00 0.00 N ATOM 37 CA SER A 3 -7.693 15.391 -2.478 1.00 0.00 C ATOM 38 C SER A 3 -7.728 14.324 -1.399 1.00 0.00 C ATOM 39 O SER A 3 -7.530 14.601 -0.215 1.00 0.00 O ATOM 40 CB SER A 3 -9.103 15.918 -2.744 1.00 0.00 C ATOM 41 OG SER A 3 -9.350 17.105 -2.010 1.00 0.00 O ATOM 0 H SER A 3 -7.465 13.925 -3.961 1.00 0.00 H new ATOM 0 HA SER A 3 -7.075 16.222 -2.139 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.227 16.113 -3.809 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.836 15.159 -2.471 1.00 0.00 H new ATOM 0 HG SER A 3 -10.258 17.423 -2.198 1.00 0.00 H new ATOM 47 N ARG A 4 -7.981 13.103 -1.832 1.00 0.00 N ATOM 48 CA ARG A 4 -8.050 11.958 -0.947 1.00 0.00 C ATOM 49 C ARG A 4 -6.689 11.318 -0.789 1.00 0.00 C ATOM 50 O ARG A 4 -6.334 10.801 0.271 1.00 0.00 O ATOM 51 CB ARG A 4 -9.019 10.942 -1.546 1.00 0.00 C ATOM 52 CG ARG A 4 -8.358 9.858 -2.407 1.00 0.00 C ATOM 53 CD ARG A 4 -9.286 9.401 -3.518 1.00 0.00 C ATOM 54 NE ARG A 4 -9.540 7.962 -3.466 1.00 0.00 N ATOM 55 CZ ARG A 4 -10.216 7.362 -2.488 1.00 0.00 C ATOM 56 NH1 ARG A 4 -10.732 8.072 -1.493 1.00 0.00 N ATOM 57 NH2 ARG A 4 -10.386 6.048 -2.511 1.00 0.00 N ATOM 0 H ARG A 4 -8.145 12.878 -2.813 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.392 12.284 0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.566 10.460 -0.736 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.752 11.473 -2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.434 10.244 -2.837 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.088 9.007 -1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.231 9.938 -3.444 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.849 9.657 -4.483 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.178 7.383 -4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.612 9.085 -1.473 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.248 7.605 -0.748 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.999 5.497 -3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.904 5.588 -1.762 1.00 0.00 H new ATOM 71 N GLY A 5 -5.962 11.319 -1.885 1.00 0.00 N ATOM 72 CA GLY A 5 -4.667 10.700 -1.921 1.00 0.00 C ATOM 73 C GLY A 5 -4.785 9.255 -2.334 1.00 0.00 C ATOM 74 O GLY A 5 -4.302 8.367 -1.635 1.00 0.00 O ATOM 0 H GLY A 5 -6.253 11.746 -2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.022 11.233 -2.620 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.198 10.767 -0.939 1.00 0.00 H new ATOM 78 N LYS A 6 -5.428 9.005 -3.483 1.00 0.00 N ATOM 79 CA LYS A 6 -5.580 7.626 -3.957 1.00 0.00 C ATOM 80 C LYS A 6 -4.231 6.967 -4.129 1.00 0.00 C ATOM 81 O LYS A 6 -4.137 5.750 -4.273 1.00 0.00 O ATOM 82 CB LYS A 6 -6.387 7.491 -5.235 1.00 0.00 C ATOM 83 CG LYS A 6 -6.482 8.744 -6.086 1.00 0.00 C ATOM 84 CD LYS A 6 -6.548 8.409 -7.568 1.00 0.00 C ATOM 85 CE LYS A 6 -7.734 7.508 -7.890 1.00 0.00 C ATOM 86 NZ LYS A 6 -8.943 7.867 -7.096 1.00 0.00 N ATOM 0 H LYS A 6 -5.840 9.718 -4.085 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.150 7.116 -3.181 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.948 6.696 -5.838 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.396 7.173 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.367 9.312 -5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.619 9.381 -5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.623 9.330 -8.146 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.624 7.917 -7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.965 7.579 -8.953 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.465 6.471 -7.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.798 7.636 -7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.945 7.331 -6.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.931 8.886 -6.887 1.00 0.00 H new ATOM 100 N LYS A 7 -3.180 7.769 -4.075 1.00 0.00 N ATOM 101 CA LYS A 7 -1.822 7.233 -4.176 1.00 0.00 C ATOM 102 C LYS A 7 -1.686 6.101 -3.166 1.00 0.00 C ATOM 103 O LYS A 7 -0.870 5.194 -3.305 1.00 0.00 O ATOM 104 CB LYS A 7 -0.758 8.299 -3.883 1.00 0.00 C ATOM 105 CG LYS A 7 -1.301 9.690 -3.591 1.00 0.00 C ATOM 106 CD LYS A 7 -1.618 9.869 -2.116 1.00 0.00 C ATOM 107 CE LYS A 7 -0.386 9.668 -1.251 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.095 10.862 -0.411 1.00 0.00 N ATOM 0 H LYS A 7 -3.233 8.781 -3.963 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.662 6.882 -5.195 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.163 7.972 -3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.083 8.361 -4.737 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.571 10.438 -3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.202 9.861 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.022 10.868 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.391 9.159 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.531 8.799 -0.609 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.473 9.454 -1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.753 10.684 0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.069 11.686 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.904 11.052 0.215 1.00 0.00 H new ATOM 122 N TRP A 8 -2.545 6.179 -2.166 1.00 0.00 N ATOM 123 CA TRP A 8 -2.630 5.179 -1.108 1.00 0.00 C ATOM 124 C TRP A 8 -3.313 3.961 -1.654 1.00 0.00 C ATOM 125 O TRP A 8 -2.908 2.840 -1.384 1.00 0.00 O ATOM 126 CB TRP A 8 -3.418 5.679 0.107 1.00 0.00 C ATOM 127 CG TRP A 8 -4.906 5.447 0.007 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.732 5.981 -0.921 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.733 4.624 0.845 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.023 5.581 -0.713 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.055 4.751 0.374 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.494 3.804 1.950 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.125 4.095 0.973 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.557 3.152 2.542 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.858 3.306 2.057 1.00 0.00 C ATOM 0 H TRP A 8 -3.211 6.944 -2.061 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.615 4.957 -0.778 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.042 5.182 1.001 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.234 6.746 0.233 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.415 6.636 -1.719 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.829 5.856 -1.275 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.493 3.682 2.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.131 4.205 0.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.380 2.512 3.394 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.670 2.791 2.549 1.00 0.00 H new ATOM 146 N THR A 9 -4.350 4.222 -2.451 1.00 0.00 N ATOM 147 CA THR A 9 -5.133 3.181 -3.084 1.00 0.00 C ATOM 148 C THR A 9 -4.184 2.254 -3.791 1.00 0.00 C ATOM 149 O THR A 9 -4.423 1.067 -3.913 1.00 0.00 O ATOM 150 CB THR A 9 -6.149 3.780 -4.059 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.459 3.343 -3.746 1.00 0.00 O ATOM 152 CG2 THR A 9 -5.883 3.426 -5.505 1.00 0.00 C ATOM 0 H THR A 9 -4.665 5.167 -2.671 1.00 0.00 H new ATOM 0 HA THR A 9 -5.701 2.629 -2.335 1.00 0.00 H new ATOM 0 HB THR A 9 -6.050 4.860 -3.946 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.095 3.737 -4.379 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.643 3.885 -6.138 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.899 3.794 -5.795 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.916 2.343 -5.626 1.00 0.00 H new ATOM 160 N GLU A 10 -3.072 2.823 -4.197 1.00 0.00 N ATOM 161 CA GLU A 10 -2.013 2.079 -4.830 1.00 0.00 C ATOM 162 C GLU A 10 -1.659 0.888 -3.951 1.00 0.00 C ATOM 163 O GLU A 10 -1.392 -0.213 -4.429 1.00 0.00 O ATOM 164 CB GLU A 10 -0.825 3.035 -5.000 1.00 0.00 C ATOM 165 CG GLU A 10 0.425 2.659 -4.207 1.00 0.00 C ATOM 166 CD GLU A 10 1.276 1.603 -4.889 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.764 0.493 -5.137 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.462 1.883 -5.164 1.00 0.00 O ATOM 0 H GLU A 10 -2.878 3.819 -4.096 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.306 1.694 -5.807 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.565 3.083 -6.057 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.138 4.036 -4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.028 3.553 -4.047 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.127 2.295 -3.224 1.00 0.00 H new ATOM 175 N LYS A 11 -1.692 1.139 -2.653 1.00 0.00 N ATOM 176 CA LYS A 11 -1.408 0.132 -1.657 1.00 0.00 C ATOM 177 C LYS A 11 -2.548 -0.833 -1.520 1.00 0.00 C ATOM 178 O LYS A 11 -2.361 -1.990 -1.172 1.00 0.00 O ATOM 179 CB LYS A 11 -1.200 0.787 -0.328 1.00 0.00 C ATOM 180 CG LYS A 11 -0.180 1.891 -0.379 1.00 0.00 C ATOM 181 CD LYS A 11 -0.297 2.837 0.811 1.00 0.00 C ATOM 182 CE LYS A 11 -1.319 2.345 1.833 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.250 3.111 3.109 1.00 0.00 N ATOM 0 H LYS A 11 -1.918 2.054 -2.263 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.514 -0.405 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.149 1.190 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.882 0.037 0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.820 1.459 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.303 2.455 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.676 2.938 1.291 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.584 3.828 0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.321 2.431 1.413 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.148 1.288 2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.961 2.744 3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.302 3.009 3.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.439 4.116 2.921 1.00 0.00 H new ATOM 197 N LEU A 12 -3.732 -0.364 -1.801 1.00 0.00 N ATOM 198 CA LEU A 12 -4.892 -1.212 -1.712 1.00 0.00 C ATOM 199 C LEU A 12 -5.115 -1.780 -3.068 1.00 0.00 C ATOM 200 O LEU A 12 -5.538 -2.921 -3.235 1.00 0.00 O ATOM 201 CB LEU A 12 -6.128 -0.534 -1.181 1.00 0.00 C ATOM 202 CG LEU A 12 -6.011 0.908 -0.748 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.822 1.078 0.495 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.567 1.324 -0.514 1.00 0.00 C ATOM 0 H LEU A 12 -3.921 0.595 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.697 -1.991 -0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.898 -0.591 -1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.486 -1.111 -0.329 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.385 1.553 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.757 2.112 0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.863 0.829 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.439 0.417 1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.535 2.369 -0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.131 0.701 0.266 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.999 1.201 -1.436 1.00 0.00 H new ATOM 216 N ALA A 13 -4.685 -1.012 -4.043 1.00 0.00 N ATOM 217 CA ALA A 13 -4.702 -1.499 -5.383 1.00 0.00 C ATOM 218 C ALA A 13 -3.811 -2.725 -5.369 1.00 0.00 C ATOM 219 O ALA A 13 -3.867 -3.573 -6.259 1.00 0.00 O ATOM 220 CB ALA A 13 -4.205 -0.450 -6.368 1.00 0.00 C ATOM 0 H ALA A 13 -4.327 -0.064 -3.927 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.712 -1.741 -5.712 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.232 -0.858 -7.378 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.845 0.431 -6.315 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.182 -0.171 -6.117 1.00 0.00 H new ATOM 226 N ARG A 14 -2.992 -2.819 -4.296 1.00 0.00 N ATOM 227 CA ARG A 14 -2.108 -3.952 -4.121 1.00 0.00 C ATOM 228 C ARG A 14 -2.507 -4.773 -2.895 1.00 0.00 C ATOM 229 O ARG A 14 -2.078 -5.917 -2.745 1.00 0.00 O ATOM 230 CB ARG A 14 -0.693 -3.450 -3.920 1.00 0.00 C ATOM 231 CG ARG A 14 -0.607 -2.579 -2.691 1.00 0.00 C ATOM 232 CD ARG A 14 0.457 -3.037 -1.729 1.00 0.00 C ATOM 233 NE ARG A 14 1.726 -3.334 -2.396 1.00 0.00 N ATOM 234 CZ ARG A 14 2.460 -2.433 -3.052 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.068 -1.165 -3.128 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.594 -2.803 -3.630 1.00 0.00 N ATOM 0 H ARG A 14 -2.938 -2.121 -3.554 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.176 -4.581 -5.009 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.012 -4.296 -3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.374 -2.885 -4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.401 -1.552 -2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.572 -2.576 -2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.618 -2.265 -0.976 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.109 -3.927 -1.204 1.00 0.00 H new ATOM 0 HE ARG A 14 2.072 -4.293 -2.357 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.198 -0.872 -2.682 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.637 -0.485 -3.632 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.903 -3.773 -3.572 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.158 -2.117 -4.132 1.00 0.00 H new ATOM 250 N PHE A 15 -3.301 -4.177 -1.995 1.00 0.00 N ATOM 251 CA PHE A 15 -3.693 -4.884 -0.774 1.00 0.00 C ATOM 252 C PHE A 15 -5.196 -5.076 -0.664 1.00 0.00 C ATOM 253 O PHE A 15 -5.658 -6.108 -0.179 1.00 0.00 O ATOM 254 CB PHE A 15 -3.102 -4.201 0.467 1.00 0.00 C ATOM 255 CG PHE A 15 -3.707 -2.905 0.885 1.00 0.00 C ATOM 256 CD1 PHE A 15 -5.060 -2.768 1.123 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.888 -1.813 1.081 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.574 -1.579 1.536 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.388 -0.628 1.505 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.739 -0.497 1.738 1.00 0.00 C ATOM 0 H PHE A 15 -3.675 -3.232 -2.086 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.272 -5.887 -0.833 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.180 -4.895 1.304 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.040 -4.035 0.288 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.716 -3.614 0.980 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.828 -1.904 0.893 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.636 -1.480 1.706 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.728 0.213 1.660 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.143 0.446 2.076 1.00 0.00 H new ATOM 270 N GLN A 16 -5.956 -4.100 -1.137 1.00 0.00 N ATOM 271 CA GLN A 16 -7.416 -4.175 -1.127 1.00 0.00 C ATOM 272 C GLN A 16 -7.889 -5.565 -1.561 1.00 0.00 C ATOM 273 O GLN A 16 -8.992 -5.998 -1.234 1.00 0.00 O ATOM 274 CB GLN A 16 -7.978 -3.096 -2.056 1.00 0.00 C ATOM 275 CG GLN A 16 -8.218 -3.549 -3.493 1.00 0.00 C ATOM 276 CD GLN A 16 -9.689 -3.747 -3.813 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.140 -3.444 -4.918 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.447 -4.257 -2.848 1.00 0.00 N ATOM 0 H GLN A 16 -5.585 -3.238 -1.537 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.780 -4.004 -0.114 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.919 -2.735 -1.642 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.289 -2.251 -2.067 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.799 -2.810 -4.176 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.684 -4.483 -3.668 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.033 -4.495 -1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.442 -4.411 -3.009 1.00 0.00 H new ATOM 287 N ARG A 17 -7.023 -6.250 -2.294 1.00 0.00 N ATOM 288 CA ARG A 17 -7.278 -7.593 -2.789 1.00 0.00 C ATOM 289 C ARG A 17 -7.911 -8.467 -1.720 1.00 0.00 C ATOM 290 O ARG A 17 -8.943 -9.101 -1.939 1.00 0.00 O ATOM 291 CB ARG A 17 -5.960 -8.229 -3.242 1.00 0.00 C ATOM 292 CG ARG A 17 -4.711 -7.639 -2.577 1.00 0.00 C ATOM 293 CD ARG A 17 -3.467 -8.457 -2.885 1.00 0.00 C ATOM 294 NE ARG A 17 -3.713 -9.895 -2.787 1.00 0.00 N ATOM 295 CZ ARG A 17 -4.136 -10.649 -3.800 1.00 0.00 C ATOM 296 NH1 ARG A 17 -4.371 -10.109 -4.990 1.00 0.00 N ATOM 297 NH2 ARG A 17 -4.326 -11.948 -3.625 1.00 0.00 N ATOM 0 H ARG A 17 -6.111 -5.882 -2.565 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.971 -7.518 -3.627 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.996 -9.298 -3.034 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.869 -8.117 -4.322 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.566 -6.615 -2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.860 -7.596 -1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.116 -8.218 -3.889 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.671 -8.178 -2.194 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.551 -10.348 -1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.228 -9.109 -5.134 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.695 -10.694 -5.760 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.148 -12.371 -2.714 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.650 -12.525 -4.401 1.00 0.00 H new ATOM 311 N SER A 18 -7.269 -8.492 -0.570 1.00 0.00 N ATOM 312 CA SER A 18 -7.740 -9.290 0.558 1.00 0.00 C ATOM 313 C SER A 18 -8.964 -8.666 1.206 1.00 0.00 C ATOM 314 O SER A 18 -9.671 -9.315 1.976 1.00 0.00 O ATOM 315 CB SER A 18 -6.650 -9.435 1.603 1.00 0.00 C ATOM 316 OG SER A 18 -5.428 -9.855 1.023 1.00 0.00 O ATOM 0 H SER A 18 -6.414 -7.968 -0.385 1.00 0.00 H new ATOM 0 HA SER A 18 -8.008 -10.272 0.168 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.504 -8.483 2.112 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.962 -10.156 2.358 1.00 0.00 H new ATOM 0 HG SER A 18 -4.746 -9.937 1.722 1.00 0.00 H new ATOM 322 N SER A 19 -9.216 -7.407 0.882 1.00 0.00 N ATOM 323 CA SER A 19 -10.369 -6.700 1.428 1.00 0.00 C ATOM 324 C SER A 19 -11.663 -7.397 1.024 1.00 0.00 C ATOM 325 O SER A 19 -12.745 -7.052 1.502 1.00 0.00 O ATOM 326 CB SER A 19 -10.387 -5.257 0.934 1.00 0.00 C ATOM 327 OG SER A 19 -10.897 -4.381 1.925 1.00 0.00 O ATOM 0 H SER A 19 -8.641 -6.854 0.246 1.00 0.00 H new ATOM 0 HA SER A 19 -10.290 -6.705 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.377 -4.951 0.660 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.997 -5.186 0.034 1.00 0.00 H new ATOM 0 HG SER A 19 -10.896 -3.463 1.582 1.00 0.00 H new ATOM 333 N ALA A 20 -11.541 -8.379 0.138 1.00 0.00 N ATOM 334 CA ALA A 20 -12.696 -9.129 -0.341 1.00 0.00 C ATOM 335 C ALA A 20 -13.442 -9.786 0.812 1.00 0.00 C ATOM 336 O ALA A 20 -14.670 -9.851 0.820 1.00 0.00 O ATOM 337 CB ALA A 20 -12.262 -10.175 -1.356 1.00 0.00 C ATOM 0 H ALA A 20 -10.651 -8.675 -0.264 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.376 -8.429 -0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.134 -10.727 -1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.781 -9.684 -2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.559 -10.865 -0.890 1.00 0.00 H new ATOM 343 N LYS A 21 -12.684 -10.244 1.793 1.00 0.00 N ATOM 344 CA LYS A 21 -13.250 -10.867 2.972 1.00 0.00 C ATOM 345 C LYS A 21 -12.702 -10.195 4.211 1.00 0.00 C ATOM 346 O LYS A 21 -11.947 -10.777 4.991 1.00 0.00 O ATOM 347 CB LYS A 21 -12.925 -12.347 3.010 1.00 0.00 C ATOM 348 CG LYS A 21 -13.491 -13.132 1.838 1.00 0.00 C ATOM 349 CD LYS A 21 -14.866 -13.694 2.158 1.00 0.00 C ATOM 350 CE LYS A 21 -15.307 -14.719 1.125 1.00 0.00 C ATOM 351 NZ LYS A 21 -16.688 -14.455 0.635 1.00 0.00 N ATOM 0 H LYS A 21 -11.665 -10.194 1.793 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.333 -10.753 2.938 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.842 -12.471 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.310 -12.770 3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.555 -12.486 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.814 -13.947 1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.850 -14.156 3.145 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.591 -12.881 2.198 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.615 -14.707 0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.261 -15.717 1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.951 -15.176 -0.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.353 -14.492 1.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.726 -13.513 0.196 1.00 0.00 H new ATOM 365 N LYS A 22 -13.102 -8.965 4.365 1.00 0.00 N ATOM 366 CA LYS A 22 -12.690 -8.140 5.496 1.00 0.00 C ATOM 367 C LYS A 22 -13.888 -7.733 6.354 1.00 0.00 C ATOM 368 O LYS A 22 -13.722 -7.170 7.437 1.00 0.00 O ATOM 369 CB LYS A 22 -11.954 -6.893 5.000 1.00 0.00 C ATOM 370 CG LYS A 22 -10.612 -6.670 5.679 1.00 0.00 C ATOM 371 CD LYS A 22 -10.716 -5.637 6.791 1.00 0.00 C ATOM 372 CE LYS A 22 -9.457 -5.607 7.642 1.00 0.00 C ATOM 373 NZ LYS A 22 -9.678 -4.906 8.936 1.00 0.00 N ATOM 0 H LYS A 22 -13.727 -8.491 3.713 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.017 -8.733 6.115 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.798 -6.976 3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.585 -6.019 5.164 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.249 -7.613 6.089 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.880 -6.340 4.942 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.888 -4.651 6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.577 -5.864 7.420 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.124 -6.627 7.834 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.659 -5.110 7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.796 -4.907 9.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.971 -3.925 8.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.422 -5.395 9.473 1.00 0.00 H new ATOM 387 N LYS A 23 -15.095 -8.025 5.873 1.00 0.00 N ATOM 388 CA LYS A 23 -16.309 -7.696 6.605 1.00 0.00 C ATOM 389 C LYS A 23 -17.289 -8.860 6.551 1.00 0.00 C ATOM 390 O LYS A 23 -18.427 -8.715 6.103 1.00 0.00 O ATOM 391 CB LYS A 23 -16.956 -6.436 6.025 1.00 0.00 C ATOM 392 CG LYS A 23 -17.091 -6.463 4.510 1.00 0.00 C ATOM 393 CD LYS A 23 -18.494 -6.863 4.083 1.00 0.00 C ATOM 394 CE LYS A 23 -18.861 -6.258 2.737 1.00 0.00 C ATOM 395 NZ LYS A 23 -18.737 -7.248 1.631 1.00 0.00 N ATOM 0 H LYS A 23 -15.255 -8.489 4.979 1.00 0.00 H new ATOM 0 HA LYS A 23 -16.046 -7.506 7.646 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -17.944 -6.309 6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.363 -5.568 6.313 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.853 -5.480 4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.368 -7.164 4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -18.562 -7.949 4.025 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -19.211 -6.538 4.837 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -19.883 -5.882 2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.214 -5.404 2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.996 -6.797 0.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.756 -7.588 1.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -19.373 -8.051 1.811 1.00 0.00 H new ATOM 409 N ARG A 24 -16.833 -10.015 7.016 1.00 0.00 N ATOM 410 CA ARG A 24 -17.660 -11.216 7.030 1.00 0.00 C ATOM 411 C ARG A 24 -18.471 -11.304 8.319 1.00 0.00 C ATOM 412 O ARG A 24 -18.435 -10.336 9.107 1.00 0.00 O ATOM 413 CB ARG A 24 -16.785 -12.463 6.874 1.00 0.00 C ATOM 414 CG ARG A 24 -17.136 -13.302 5.656 1.00 0.00 C ATOM 415 CD ARG A 24 -18.018 -14.482 6.029 1.00 0.00 C ATOM 416 NE ARG A 24 -19.437 -14.180 5.857 1.00 0.00 N ATOM 417 CZ ARG A 24 -20.386 -15.110 5.766 1.00 0.00 C ATOM 418 NH1 ARG A 24 -20.074 -16.397 5.831 1.00 0.00 N ATOM 419 NH2 ARG A 24 -21.653 -14.749 5.610 1.00 0.00 N ATOM 420 OXT ARG A 24 -19.136 -12.340 8.529 1.00 0.00 O ATOM 0 H ARG A 24 -15.893 -10.147 7.389 1.00 0.00 H new ATOM 0 HA ARG A 24 -18.354 -11.161 6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.741 -12.158 6.807 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.880 -13.078 7.769 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.648 -12.682 4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.221 -13.664 5.186 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -17.753 -15.342 5.413 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.830 -14.762 7.065 1.00 0.00 H new ATOM 0 HE ARG A 24 -19.717 -13.201 5.804 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -19.102 -16.681 5.951 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -20.806 -17.103 5.761 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -21.899 -13.760 5.560 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -22.381 -15.460 5.540 1.00 0.00 H new TER 434 ARG A 24