USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -168:sc=-0.000491 (180deg=-0.109) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0759 X(o=-0.076,f=-0.08) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 1.21 (180deg=1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.820 -2.907 5.313 1.00 0.00 N ATOM 2 CA LYS A 1 -18.516 -2.120 4.264 1.00 0.00 C ATOM 3 C LYS A 1 -18.435 -2.813 2.907 1.00 0.00 C ATOM 4 O LYS A 1 -19.451 -3.237 2.355 1.00 0.00 O ATOM 5 CB LYS A 1 -17.872 -0.734 4.187 1.00 0.00 C ATOM 6 CG LYS A 1 -18.806 0.344 3.661 1.00 0.00 C ATOM 7 CD LYS A 1 -18.084 1.671 3.488 1.00 0.00 C ATOM 8 CE LYS A 1 -17.654 2.249 4.827 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.818 2.689 5.643 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.892 -2.411 6.224 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.262 -3.845 5.394 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.818 -3.017 5.057 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.571 -2.032 4.525 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.524 -0.449 5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.993 -0.786 3.544 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.225 0.029 2.705 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -19.642 0.470 4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.209 1.531 2.853 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.738 2.379 2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.086 1.501 5.379 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.988 3.095 4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.483 3.256 6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.456 3.264 5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.330 1.855 5.996 1.00 0.00 H new ATOM 25 N ARG A 2 -17.222 -2.927 2.377 1.00 0.00 N ATOM 26 CA ARG A 2 -17.008 -3.571 1.085 1.00 0.00 C ATOM 27 C ARG A 2 -17.808 -2.872 -0.012 1.00 0.00 C ATOM 28 O ARG A 2 -19.006 -3.113 -0.168 1.00 0.00 O ATOM 29 CB ARG A 2 -17.398 -5.050 1.159 1.00 0.00 C ATOM 30 CG ARG A 2 -16.302 -5.991 0.684 1.00 0.00 C ATOM 31 CD ARG A 2 -15.380 -6.393 1.824 1.00 0.00 C ATOM 32 NE ARG A 2 -14.706 -7.662 1.562 1.00 0.00 N ATOM 33 CZ ARG A 2 -13.636 -8.086 2.231 1.00 0.00 C ATOM 34 NH1 ARG A 2 -13.116 -7.346 3.203 1.00 0.00 N ATOM 35 NH2 ARG A 2 -13.085 -9.254 1.930 1.00 0.00 N ATOM 0 H ARG A 2 -16.371 -2.582 2.822 1.00 0.00 H new ATOM 0 HA ARG A 2 -15.949 -3.495 0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -17.658 -5.298 2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -18.292 -5.212 0.557 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -16.751 -6.883 0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -15.721 -5.508 -0.102 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -14.635 -5.613 1.980 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.957 -6.472 2.746 1.00 0.00 H new ATOM 0 HE ARG A 2 -15.077 -8.259 0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -13.536 -6.448 3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.296 -7.676 3.712 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.481 -9.828 1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.265 -9.578 2.443 1.00 0.00 H new ATOM 49 N PHE A 3 -17.138 -2.010 -0.769 1.00 0.00 N ATOM 50 CA PHE A 3 -17.787 -1.279 -1.851 1.00 0.00 C ATOM 51 C PHE A 3 -16.938 -1.312 -3.117 1.00 0.00 C ATOM 52 O PHE A 3 -17.427 -1.656 -4.194 1.00 0.00 O ATOM 53 CB PHE A 3 -18.047 0.170 -1.434 1.00 0.00 C ATOM 54 CG PHE A 3 -16.834 0.869 -0.886 1.00 0.00 C ATOM 55 CD1 PHE A 3 -16.268 0.464 0.311 1.00 0.00 C ATOM 56 CD2 PHE A 3 -16.261 1.929 -1.570 1.00 0.00 C ATOM 57 CE1 PHE A 3 -15.152 1.104 0.817 1.00 0.00 C ATOM 58 CE2 PHE A 3 -15.145 2.574 -1.069 1.00 0.00 C ATOM 59 CZ PHE A 3 -14.591 2.161 0.125 1.00 0.00 C ATOM 0 H PHE A 3 -16.146 -1.800 -0.653 1.00 0.00 H new ATOM 0 HA PHE A 3 -18.740 -1.765 -2.062 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -18.417 0.726 -2.296 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -18.835 0.186 -0.682 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -16.703 -0.361 0.855 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.691 2.255 -2.505 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -14.719 0.779 1.751 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -14.708 3.399 -1.611 1.00 0.00 H new ATOM 0 HZ PHE A 3 -13.720 2.663 0.519 1.00 0.00 H new ATOM 69 N TRP A 4 -15.664 -0.955 -2.982 1.00 0.00 N ATOM 70 CA TRP A 4 -14.750 -0.945 -4.117 1.00 0.00 C ATOM 71 C TRP A 4 -13.806 -2.145 -4.064 1.00 0.00 C ATOM 72 O TRP A 4 -13.749 -2.854 -3.058 1.00 0.00 O ATOM 73 CB TRP A 4 -13.928 0.344 -4.123 1.00 0.00 C ATOM 74 CG TRP A 4 -14.576 1.487 -4.838 1.00 0.00 C ATOM 75 CD1 TRP A 4 -14.620 2.787 -4.434 1.00 0.00 C ATOM 76 CD2 TRP A 4 -15.254 1.431 -6.086 1.00 0.00 C ATOM 77 NE1 TRP A 4 -15.304 3.543 -5.357 1.00 0.00 N ATOM 78 CE2 TRP A 4 -15.702 2.729 -6.383 1.00 0.00 C ATOM 79 CE3 TRP A 4 -15.524 0.402 -6.974 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -16.414 3.021 -7.546 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -16.230 0.684 -8.129 1.00 0.00 C ATOM 82 CH2 TRP A 4 -16.668 1.985 -8.407 1.00 0.00 C ATOM 0 H TRP A 4 -15.243 -0.669 -2.098 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.345 -1.002 -5.029 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -13.732 0.640 -3.093 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -12.962 0.142 -4.586 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -14.182 3.168 -3.523 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -15.485 4.544 -5.288 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.189 -0.604 -6.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -16.752 4.024 -7.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -16.447 -0.111 -8.827 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -17.217 2.176 -9.318 1.00 0.00 H new ATOM 93 N PRO A 5 -13.040 -2.383 -5.145 1.00 0.00 N ATOM 94 CA PRO A 5 -12.081 -3.488 -5.224 1.00 0.00 C ATOM 95 C PRO A 5 -11.283 -3.665 -3.934 1.00 0.00 C ATOM 96 O PRO A 5 -11.539 -4.584 -3.156 1.00 0.00 O ATOM 97 CB PRO A 5 -11.154 -3.077 -6.387 1.00 0.00 C ATOM 98 CG PRO A 5 -11.583 -1.695 -6.774 1.00 0.00 C ATOM 99 CD PRO A 5 -13.022 -1.598 -6.382 1.00 0.00 C ATOM 0 HA PRO A 5 -12.578 -4.446 -5.377 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.109 -3.091 -6.079 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.248 -3.766 -7.226 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.985 -0.941 -6.262 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.456 -1.530 -7.844 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.334 -0.567 -6.218 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.683 -2.014 -7.142 1.00 0.00 H new ATOM 107 N LEU A 6 -10.314 -2.782 -3.716 1.00 0.00 N ATOM 108 CA LEU A 6 -9.478 -2.842 -2.524 1.00 0.00 C ATOM 109 C LEU A 6 -8.703 -1.541 -2.339 1.00 0.00 C ATOM 110 O LEU A 6 -7.539 -1.550 -1.940 1.00 0.00 O ATOM 111 CB LEU A 6 -8.507 -4.016 -2.626 1.00 0.00 C ATOM 112 CG LEU A 6 -8.051 -4.598 -1.287 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.808 -5.879 -0.973 1.00 0.00 C ATOM 114 CD2 LEU A 6 -6.550 -4.854 -1.298 1.00 0.00 C ATOM 0 H LEU A 6 -10.089 -2.016 -4.350 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.125 -2.984 -1.658 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.979 -4.808 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.627 -3.693 -3.183 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.270 -3.870 -0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.469 -6.277 -0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.876 -5.667 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.623 -6.613 -1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.244 -5.268 -0.337 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.307 -5.561 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.022 -3.917 -1.474 1.00 0.00 H new ATOM 126 N VAL A 7 -9.359 -0.425 -2.635 1.00 0.00 N ATOM 127 CA VAL A 7 -8.740 0.888 -2.509 1.00 0.00 C ATOM 128 C VAL A 7 -8.298 1.176 -1.073 1.00 0.00 C ATOM 129 O VAL A 7 -7.145 1.532 -0.836 1.00 0.00 O ATOM 130 CB VAL A 7 -9.695 2.005 -2.976 1.00 0.00 C ATOM 131 CG1 VAL A 7 -8.966 3.339 -3.037 1.00 0.00 C ATOM 132 CG2 VAL A 7 -10.301 1.658 -4.327 1.00 0.00 C ATOM 0 H VAL A 7 -10.324 -0.404 -2.965 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.859 0.875 -3.150 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.505 2.093 -2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.655 4.116 -3.368 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.584 3.591 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.135 3.268 -3.739 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.972 2.457 -4.641 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.506 1.542 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.860 0.726 -4.246 1.00 0.00 H new ATOM 142 N PRO A 8 -9.208 1.039 -0.088 1.00 0.00 N ATOM 143 CA PRO A 8 -8.887 1.301 1.320 1.00 0.00 C ATOM 144 C PRO A 8 -7.726 0.451 1.829 1.00 0.00 C ATOM 145 O PRO A 8 -6.773 0.971 2.410 1.00 0.00 O ATOM 146 CB PRO A 8 -10.180 0.946 2.069 1.00 0.00 C ATOM 147 CG PRO A 8 -10.986 0.141 1.108 1.00 0.00 C ATOM 148 CD PRO A 8 -10.613 0.632 -0.259 1.00 0.00 C ATOM 0 HA PRO A 8 -8.567 2.332 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.966 0.378 2.975 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.716 1.844 2.375 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.770 -0.922 1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.053 0.269 1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.719 -0.149 -1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.240 1.466 -0.574 1.00 0.00 H new ATOM 156 N VAL A 9 -7.812 -0.858 1.618 1.00 0.00 N ATOM 157 CA VAL A 9 -6.767 -1.774 2.067 1.00 0.00 C ATOM 158 C VAL A 9 -5.514 -1.674 1.198 1.00 0.00 C ATOM 159 O VAL A 9 -4.475 -2.243 1.533 1.00 0.00 O ATOM 160 CB VAL A 9 -7.254 -3.237 2.066 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.374 -4.093 2.962 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.711 -3.324 2.499 1.00 0.00 C ATOM 0 H VAL A 9 -8.592 -1.309 1.140 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.521 -1.476 3.086 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.182 -3.619 1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.733 -5.122 2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.347 -4.062 2.599 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.410 -3.709 3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.032 -4.366 2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.816 -2.920 3.506 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.330 -2.748 1.811 1.00 0.00 H new ATOM 172 N ALA A 10 -5.611 -0.955 0.082 1.00 0.00 N ATOM 173 CA ALA A 10 -4.477 -0.796 -0.821 1.00 0.00 C ATOM 174 C ALA A 10 -3.274 -0.189 -0.104 1.00 0.00 C ATOM 175 O ALA A 10 -2.139 -0.329 -0.558 1.00 0.00 O ATOM 176 CB ALA A 10 -4.861 0.060 -2.016 1.00 0.00 C ATOM 0 H ALA A 10 -6.460 -0.476 -0.217 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.195 -1.788 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.002 0.167 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.679 -0.416 -2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.178 1.044 -1.672 1.00 0.00 H new ATOM 182 N ILE A 11 -3.524 0.489 1.012 1.00 0.00 N ATOM 183 CA ILE A 11 -2.450 1.115 1.776 1.00 0.00 C ATOM 184 C ILE A 11 -1.800 0.134 2.749 1.00 0.00 C ATOM 185 O ILE A 11 -0.997 0.525 3.596 1.00 0.00 O ATOM 186 CB ILE A 11 -2.955 2.349 2.552 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.785 3.090 3.200 1.00 0.00 C ATOM 188 CG2 ILE A 11 -3.979 1.939 3.602 1.00 0.00 C ATOM 189 CD1 ILE A 11 -2.057 4.560 3.438 1.00 0.00 C ATOM 0 H ILE A 11 -4.456 0.619 1.406 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.701 1.434 1.052 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.440 3.024 1.847 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.547 2.614 4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.905 2.990 2.564 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.323 2.823 4.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.827 1.457 3.115 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.521 1.243 4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.184 5.021 3.900 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.266 5.050 2.487 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.917 4.669 4.099 1.00 0.00 H new ATOM 201 N ASN A 12 -2.137 -1.143 2.614 1.00 0.00 N ATOM 202 CA ASN A 12 -1.574 -2.178 3.472 1.00 0.00 C ATOM 203 C ASN A 12 -0.605 -3.050 2.682 1.00 0.00 C ATOM 204 O ASN A 12 0.366 -3.571 3.230 1.00 0.00 O ATOM 205 CB ASN A 12 -2.688 -3.039 4.069 1.00 0.00 C ATOM 206 CG ASN A 12 -3.112 -2.563 5.445 1.00 0.00 C ATOM 207 OD1 ASN A 12 -3.760 -1.526 5.583 1.00 0.00 O ATOM 208 ND2 ASN A 12 -2.746 -3.320 6.472 1.00 0.00 N ATOM 0 H ASN A 12 -2.798 -1.487 1.918 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.031 -1.696 4.285 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.550 -3.027 3.402 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.349 -4.073 4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.002 -3.050 7.422 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.209 -4.172 6.312 1.00 0.00 H new ATOM 215 N THR A 13 -0.874 -3.195 1.388 1.00 0.00 N ATOM 216 CA THR A 13 -0.027 -3.995 0.514 1.00 0.00 C ATOM 217 C THR A 13 0.947 -3.105 -0.254 1.00 0.00 C ATOM 218 O THR A 13 2.037 -3.540 -0.629 1.00 0.00 O ATOM 219 CB THR A 13 -0.881 -4.799 -0.466 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.865 -5.549 0.225 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.078 -5.765 -1.308 1.00 0.00 C ATOM 0 H THR A 13 -1.674 -2.767 0.922 1.00 0.00 H new ATOM 0 HA THR A 13 0.545 -4.685 1.134 1.00 0.00 H new ATOM 0 HB THR A 13 -1.336 -4.060 -1.125 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.403 -6.055 -0.419 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.746 -6.303 -1.981 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.659 -5.213 -1.892 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.433 -6.476 -0.659 1.00 0.00 H new ATOM 229 N VAL A 14 0.550 -1.855 -0.482 1.00 0.00 N ATOM 230 CA VAL A 14 1.391 -0.906 -1.199 1.00 0.00 C ATOM 231 C VAL A 14 2.557 -0.457 -0.327 1.00 0.00 C ATOM 232 O VAL A 14 3.700 -0.385 -0.778 1.00 0.00 O ATOM 233 CB VAL A 14 0.575 0.323 -1.665 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.470 1.380 -0.571 1.00 0.00 C ATOM 235 CG2 VAL A 14 1.177 0.914 -2.930 1.00 0.00 C ATOM 0 H VAL A 14 -0.348 -1.478 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 14 1.783 -1.412 -2.081 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.437 -0.017 -1.886 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.110 2.227 -0.938 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.024 0.953 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.469 1.717 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.590 1.777 -3.243 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.203 1.225 -2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.170 0.164 -3.721 1.00 0.00 H new ATOM 245 N ALA A 15 2.249 -0.158 0.926 1.00 0.00 N ATOM 246 CA ALA A 15 3.251 0.286 1.884 1.00 0.00 C ATOM 247 C ALA A 15 4.245 -0.829 2.197 1.00 0.00 C ATOM 248 O ALA A 15 5.422 -0.572 2.452 1.00 0.00 O ATOM 249 CB ALA A 15 2.578 0.767 3.161 1.00 0.00 C ATOM 0 H ALA A 15 1.304 -0.216 1.306 1.00 0.00 H new ATOM 0 HA ALA A 15 3.803 1.114 1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.337 1.097 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.912 1.598 2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.003 -0.049 3.598 1.00 0.00 H new ATOM 255 N ALA A 16 3.763 -2.066 2.177 1.00 0.00 N ATOM 256 CA ALA A 16 4.607 -3.220 2.462 1.00 0.00 C ATOM 257 C ALA A 16 5.508 -3.556 1.276 1.00 0.00 C ATOM 258 O ALA A 16 6.521 -4.239 1.432 1.00 0.00 O ATOM 259 CB ALA A 16 3.749 -4.421 2.832 1.00 0.00 C ATOM 0 H ALA A 16 2.792 -2.296 1.966 1.00 0.00 H new ATOM 0 HA ALA A 16 5.248 -2.968 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.391 -5.276 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.156 -4.186 3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.084 -4.662 2.003 1.00 0.00 H new ATOM 265 N GLY A 17 5.133 -3.080 0.091 1.00 0.00 N ATOM 266 CA GLY A 17 5.923 -3.351 -1.096 1.00 0.00 C ATOM 267 C GLY A 17 6.675 -2.132 -1.594 1.00 0.00 C ATOM 268 O GLY A 17 7.897 -2.055 -1.470 1.00 0.00 O ATOM 0 H GLY A 17 4.299 -2.514 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.635 -4.147 -0.879 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.268 -3.716 -1.887 1.00 0.00 H new ATOM 272 N ILE A 18 5.943 -1.178 -2.163 1.00 0.00 N ATOM 273 CA ILE A 18 6.550 0.040 -2.687 1.00 0.00 C ATOM 274 C ILE A 18 7.251 0.831 -1.589 1.00 0.00 C ATOM 275 O ILE A 18 8.326 1.392 -1.802 1.00 0.00 O ATOM 276 CB ILE A 18 5.502 0.944 -3.369 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.709 0.149 -4.409 1.00 0.00 C ATOM 278 CG2 ILE A 18 6.178 2.146 -4.016 1.00 0.00 C ATOM 279 CD1 ILE A 18 3.677 0.977 -5.145 1.00 0.00 C ATOM 0 H ILE A 18 4.930 -1.226 -2.272 1.00 0.00 H new ATOM 0 HA ILE A 18 7.287 -0.273 -3.427 1.00 0.00 H new ATOM 0 HB ILE A 18 4.809 1.306 -2.610 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.402 -0.280 -5.133 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.209 -0.684 -3.914 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.425 2.774 -4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.702 2.723 -3.254 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.891 1.803 -4.765 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.153 0.349 -5.866 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.961 1.384 -4.431 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.173 1.795 -5.669 1.00 0.00 H new ATOM 291 N ASN A 19 6.637 0.872 -0.413 1.00 0.00 N ATOM 292 CA ASN A 19 7.203 1.597 0.719 1.00 0.00 C ATOM 293 C ASN A 19 7.964 0.652 1.645 1.00 0.00 C ATOM 294 O ASN A 19 7.890 0.773 2.868 1.00 0.00 O ATOM 295 CB ASN A 19 6.099 2.317 1.497 1.00 0.00 C ATOM 296 CG ASN A 19 6.638 3.440 2.361 1.00 0.00 C ATOM 297 OD1 ASN A 19 7.148 4.440 1.854 1.00 0.00 O ATOM 298 ND2 ASN A 19 6.529 3.280 3.674 1.00 0.00 N ATOM 0 H ASN A 19 5.748 0.412 -0.218 1.00 0.00 H new ATOM 0 HA ASN A 19 7.903 2.337 0.331 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.368 2.720 0.796 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.574 1.598 2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.875 4.002 4.306 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.099 2.435 4.051 1.00 0.00 H new ATOM 305 N LEU A 20 8.698 -0.284 1.055 1.00 0.00 N ATOM 306 CA LEU A 20 9.475 -1.247 1.827 1.00 0.00 C ATOM 307 C LEU A 20 10.723 -1.673 1.063 1.00 0.00 C ATOM 308 O LEU A 20 11.842 -1.520 1.552 1.00 0.00 O ATOM 309 CB LEU A 20 8.620 -2.472 2.164 1.00 0.00 C ATOM 310 CG LEU A 20 8.737 -2.965 3.607 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.632 -2.370 4.466 1.00 0.00 C ATOM 312 CD2 LEU A 20 8.692 -4.486 3.657 1.00 0.00 C ATOM 0 H LEU A 20 8.772 -0.397 0.044 1.00 0.00 H new ATOM 0 HA LEU A 20 9.787 -0.767 2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.576 -2.235 1.961 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.898 -3.286 1.494 1.00 0.00 H new ATOM 0 HG LEU A 20 9.697 -2.636 4.006 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.732 -2.732 5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.709 -1.283 4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.662 -2.668 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.777 -4.819 4.692 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.748 -4.836 3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.519 -4.894 3.076 1.00 0.00 H new ATOM 324 N TYR A 21 10.526 -2.203 -0.140 1.00 0.00 N ATOM 325 CA TYR A 21 11.640 -2.645 -0.973 1.00 0.00 C ATOM 326 C TYR A 21 12.652 -1.521 -1.164 1.00 0.00 C ATOM 327 O TYR A 21 13.835 -1.677 -0.866 1.00 0.00 O ATOM 328 CB TYR A 21 11.132 -3.124 -2.330 1.00 0.00 C ATOM 329 CG TYR A 21 11.929 -4.271 -2.905 1.00 0.00 C ATOM 330 CD1 TYR A 21 11.653 -5.584 -2.548 1.00 0.00 C ATOM 331 CD2 TYR A 21 12.962 -4.041 -3.807 1.00 0.00 C ATOM 332 CE1 TYR A 21 12.379 -6.636 -3.071 1.00 0.00 C ATOM 333 CE2 TYR A 21 13.694 -5.086 -4.335 1.00 0.00 C ATOM 334 CZ TYR A 21 13.399 -6.381 -3.965 1.00 0.00 C ATOM 335 OH TYR A 21 14.125 -7.427 -4.490 1.00 0.00 O ATOM 0 H TYR A 21 9.606 -2.337 -0.560 1.00 0.00 H new ATOM 0 HA TYR A 21 12.134 -3.474 -0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 21 10.091 -3.430 -2.231 1.00 0.00 H new ATOM 0 HB3 TYR A 21 11.154 -2.290 -3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 21 10.856 -5.786 -1.848 1.00 0.00 H new ATOM 0 HD2 TYR A 21 13.196 -3.028 -4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 21 12.150 -7.651 -2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.493 -4.890 -5.034 1.00 0.00 H new ATOM 0 HH TYR A 21 14.805 -7.078 -5.104 1.00 0.00 H new ATOM 345 N LYS A 22 12.173 -0.384 -1.658 1.00 0.00 N ATOM 346 CA LYS A 22 13.033 0.772 -1.885 1.00 0.00 C ATOM 347 C LYS A 22 13.697 1.220 -0.586 1.00 0.00 C ATOM 348 O LYS A 22 14.780 1.804 -0.603 1.00 0.00 O ATOM 349 CB LYS A 22 12.225 1.925 -2.483 1.00 0.00 C ATOM 350 CG LYS A 22 13.083 3.068 -2.999 1.00 0.00 C ATOM 351 CD LYS A 22 12.353 4.398 -2.908 1.00 0.00 C ATOM 352 CE LYS A 22 13.103 5.498 -3.642 1.00 0.00 C ATOM 353 NZ LYS A 22 12.506 5.780 -4.977 1.00 0.00 N ATOM 0 H LYS A 22 11.195 -0.238 -1.909 1.00 0.00 H new ATOM 0 HA LYS A 22 13.813 0.481 -2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.614 1.543 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.541 2.309 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.007 3.119 -2.423 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.363 2.875 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.353 4.295 -3.329 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.231 4.676 -1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.094 6.407 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.146 5.207 -3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.045 6.536 -5.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.537 4.919 -5.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.518 6.082 -4.859 1.00 0.00 H new ATOM 367 N ALA A 23 13.043 0.942 0.539 1.00 0.00 N ATOM 368 CA ALA A 23 13.575 1.319 1.842 1.00 0.00 C ATOM 369 C ALA A 23 14.806 0.489 2.190 1.00 0.00 C ATOM 370 O ALA A 23 15.842 1.028 2.581 1.00 0.00 O ATOM 371 CB ALA A 23 12.508 1.164 2.914 1.00 0.00 C ATOM 0 H ALA A 23 12.146 0.458 0.573 1.00 0.00 H new ATOM 0 HA ALA A 23 13.875 2.366 1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.920 1.449 3.882 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.659 1.806 2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.178 0.126 2.952 1.00 0.00 H new ATOM 377 N ILE A 24 14.682 -0.822 2.044 1.00 0.00 N ATOM 378 CA ILE A 24 15.777 -1.734 2.342 1.00 0.00 C ATOM 379 C ILE A 24 16.702 -1.915 1.146 1.00 0.00 C ATOM 380 O ILE A 24 17.653 -2.695 1.189 1.00 0.00 O ATOM 381 CB ILE A 24 15.256 -3.110 2.777 1.00 0.00 C ATOM 382 CG1 ILE A 24 14.176 -2.958 3.852 1.00 0.00 C ATOM 383 CG2 ILE A 24 16.399 -3.978 3.283 1.00 0.00 C ATOM 384 CD1 ILE A 24 13.357 -4.213 4.065 1.00 0.00 C ATOM 0 H ILE A 24 13.830 -1.280 1.720 1.00 0.00 H new ATOM 0 HA ILE A 24 16.338 -1.283 3.161 1.00 0.00 H new ATOM 0 HB ILE A 24 14.812 -3.601 1.911 1.00 0.00 H new ATOM 0 HG12 ILE A 24 14.648 -2.677 4.793 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.510 -2.141 3.574 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.011 -4.950 3.587 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.133 -4.113 2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.873 -3.494 4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.611 -4.034 4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.856 -4.483 3.135 1.00 0.00 H new ATOM 0 HD13 ILE A 24 14.013 -5.027 4.374 1.00 0.00 H new ATOM 396 N ARG A 25 16.408 -1.189 0.088 1.00 0.00 N ATOM 397 CA ARG A 25 17.194 -1.247 -1.134 1.00 0.00 C ATOM 398 C ARG A 25 18.133 -0.056 -1.253 1.00 0.00 C ATOM 399 O ARG A 25 18.814 0.122 -2.263 1.00 0.00 O ATOM 400 CB ARG A 25 16.270 -1.296 -2.345 1.00 0.00 C ATOM 401 CG ARG A 25 16.992 -1.556 -3.658 1.00 0.00 C ATOM 402 CD ARG A 25 17.019 -0.317 -4.538 1.00 0.00 C ATOM 403 NE ARG A 25 17.863 -0.501 -5.717 1.00 0.00 N ATOM 404 CZ ARG A 25 17.480 -1.162 -6.807 1.00 0.00 C ATOM 405 NH1 ARG A 25 16.270 -1.702 -6.875 1.00 0.00 N ATOM 406 NH2 ARG A 25 18.311 -1.283 -7.834 1.00 0.00 N ATOM 0 H ARG A 25 15.620 -0.542 0.047 1.00 0.00 H new ATOM 0 HA ARG A 25 17.800 -2.152 -1.097 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.525 -2.076 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.732 -0.351 -2.418 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.013 -1.880 -3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.499 -2.370 -4.190 1.00 0.00 H new ATOM 0 HD2 ARG A 25 16.004 -0.074 -4.853 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.385 0.531 -3.959 1.00 0.00 H new ATOM 0 HE ARG A 25 18.800 -0.099 -5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.626 -1.612 -6.089 1.00 0.00 H new ATOM 0 HH12 ARG A 25 15.983 -2.207 -7.714 1.00 0.00 H new ATOM 0 HH21 ARG A 25 19.242 -0.870 -7.788 1.00 0.00 H new ATOM 0 HH22 ARG A 25 18.019 -1.789 -8.670 1.00 0.00 H new ATOM 420 N ARG A 26 18.159 0.749 -0.211 1.00 0.00 N ATOM 421 CA ARG A 26 19.005 1.932 -0.169 1.00 0.00 C ATOM 422 C ARG A 26 19.266 2.362 1.273 1.00 0.00 C ATOM 423 O ARG A 26 19.209 3.549 1.597 1.00 0.00 O ATOM 424 CB ARG A 26 18.359 3.078 -0.952 1.00 0.00 C ATOM 425 CG ARG A 26 19.328 3.812 -1.865 1.00 0.00 C ATOM 426 CD ARG A 26 20.054 4.926 -1.129 1.00 0.00 C ATOM 427 NE ARG A 26 21.259 5.355 -1.835 1.00 0.00 N ATOM 428 CZ ARG A 26 22.388 4.650 -1.868 1.00 0.00 C ATOM 429 NH1 ARG A 26 22.472 3.486 -1.239 1.00 0.00 N ATOM 430 NH2 ARG A 26 23.439 5.115 -2.533 1.00 0.00 N ATOM 0 H ARG A 26 17.598 0.606 0.629 1.00 0.00 H new ATOM 0 HA ARG A 26 19.960 1.683 -0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 26 17.539 2.681 -1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.926 3.789 -0.249 1.00 0.00 H new ATOM 0 HG2 ARG A 26 20.055 3.107 -2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.785 4.229 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 26 19.383 5.777 -1.007 1.00 0.00 H new ATOM 0 HD3 ARG A 26 20.322 4.585 -0.129 1.00 0.00 H new ATOM 0 HE ARG A 26 21.234 6.246 -2.331 1.00 0.00 H new ATOM 0 HH11 ARG A 26 21.668 3.125 -0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 26 23.340 2.952 -1.269 1.00 0.00 H new ATOM 0 HH21 ARG A 26 23.381 6.011 -3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 26 24.305 4.576 -2.559 1.00 0.00 H new ATOM 444 N LYS A 27 19.550 1.389 2.132 1.00 0.00 N ATOM 445 CA LYS A 27 19.820 1.666 3.537 1.00 0.00 C ATOM 446 C LYS A 27 21.234 2.207 3.724 1.00 0.00 C ATOM 447 O LYS A 27 21.618 2.471 4.883 1.00 0.00 O ATOM 448 CB LYS A 27 19.632 0.400 4.373 1.00 0.00 C ATOM 449 CG LYS A 27 19.090 0.666 5.769 1.00 0.00 C ATOM 450 CD LYS A 27 19.576 -0.376 6.765 1.00 0.00 C ATOM 451 CE LYS A 27 20.645 0.189 7.686 1.00 0.00 C ATOM 452 NZ LYS A 27 21.812 0.717 6.927 1.00 0.00 N ATOM 453 OXT LYS A 27 21.947 2.362 2.709 1.00 0.00 O ATOM 0 H LYS A 27 19.599 0.402 1.879 1.00 0.00 H new ATOM 0 HA LYS A 27 19.113 2.424 3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 27 18.952 -0.272 3.850 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.589 -0.116 4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.401 1.658 6.098 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.000 0.666 5.743 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.735 -0.733 7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.975 -1.236 6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.216 0.986 8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.980 -0.589 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.566 0.983 7.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.165 -0.016 6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.521 1.553 6.380 1.00 0.00 H new TER 467 LYS A 27