USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 Set 1.1: A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.153) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 10 MET CE :methyl -126:sc=-0.00351 (180deg=-0.0584) USER MOD Single : A 11 LYS NZ :NH3+ -142:sc= -0.22 (180deg=-1.19!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -140:sc= -2.08! USER MOD Single : A 19 THR OG1 : rot -110:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -10.225 2.595 1.896 1.00 0.00 N ATOM 2 CA PHE A 1 -9.613 1.554 1.021 1.00 0.00 C ATOM 3 C PHE A 1 -9.327 0.286 1.830 1.00 0.00 C ATOM 4 O PHE A 1 -8.379 0.223 2.589 1.00 0.00 O ATOM 5 CB PHE A 1 -8.311 2.175 0.517 1.00 0.00 C ATOM 6 CG PHE A 1 -8.411 2.421 -0.968 1.00 0.00 C ATOM 7 CD1 PHE A 1 -9.025 3.585 -1.445 1.00 0.00 C ATOM 8 CD2 PHE A 1 -7.891 1.484 -1.870 1.00 0.00 C ATOM 9 CE1 PHE A 1 -9.119 3.813 -2.824 1.00 0.00 C ATOM 10 CE2 PHE A 1 -7.985 1.712 -3.248 1.00 0.00 C ATOM 11 CZ PHE A 1 -8.599 2.876 -3.725 1.00 0.00 C ATOM 0 H1 PHE A 1 -10.415 3.451 1.337 1.00 0.00 H new ATOM 0 H2 PHE A 1 -11.117 2.235 2.292 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.571 2.826 2.671 1.00 0.00 H new ATOM 0 HA PHE A 1 -10.270 1.265 0.200 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -8.117 3.112 1.039 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.473 1.512 0.731 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -9.426 4.307 -0.750 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.418 0.586 -1.502 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -9.592 4.711 -3.192 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -7.584 0.990 -3.943 1.00 0.00 H new ATOM 0 HZ PHE A 1 -8.672 3.051 -4.788 1.00 0.00 H new ATOM 23 N LYS A 2 -10.138 -0.724 1.674 1.00 0.00 N ATOM 24 CA LYS A 2 -9.910 -1.987 2.435 1.00 0.00 C ATOM 25 C LYS A 2 -9.182 -3.009 1.559 1.00 0.00 C ATOM 26 O LYS A 2 -9.696 -4.072 1.269 1.00 0.00 O ATOM 27 CB LYS A 2 -11.310 -2.488 2.794 1.00 0.00 C ATOM 28 CG LYS A 2 -11.818 -1.743 4.030 1.00 0.00 C ATOM 29 CD LYS A 2 -12.510 -0.449 3.598 1.00 0.00 C ATOM 30 CE LYS A 2 -12.926 0.347 4.837 1.00 0.00 C ATOM 31 NZ LYS A 2 -11.687 1.047 5.276 1.00 0.00 N ATOM 0 H LYS A 2 -10.948 -0.730 1.054 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.292 -1.832 3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.990 -2.331 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.285 -3.560 2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.514 -2.372 4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.987 -1.518 4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.838 0.146 2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.385 -0.678 2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.719 1.057 4.603 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.307 -0.310 5.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.566 0.927 6.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.866 0.644 4.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.763 2.060 5.052 1.00 0.00 H new ATOM 45 N CYS A 3 -7.988 -2.697 1.133 1.00 0.00 N ATOM 46 CA CYS A 3 -7.228 -3.653 0.277 1.00 0.00 C ATOM 47 C CYS A 3 -7.101 -5.005 0.974 1.00 0.00 C ATOM 48 O CYS A 3 -7.820 -5.312 1.904 1.00 0.00 O ATOM 49 CB CYS A 3 -5.849 -3.024 0.099 1.00 0.00 C ATOM 50 SG CYS A 3 -5.199 -3.449 -1.535 1.00 0.00 S ATOM 0 H CYS A 3 -7.506 -1.822 1.340 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.726 -3.828 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.915 -1.941 0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.172 -3.380 0.875 1.00 0.00 H new ATOM 55 N ARG A 4 -6.191 -5.816 0.520 1.00 0.00 N ATOM 56 CA ARG A 4 -6.008 -7.157 1.140 1.00 0.00 C ATOM 57 C ARG A 4 -4.529 -7.564 1.149 1.00 0.00 C ATOM 58 O ARG A 4 -4.074 -8.250 2.043 1.00 0.00 O ATOM 59 CB ARG A 4 -6.819 -8.102 0.258 1.00 0.00 C ATOM 60 CG ARG A 4 -6.204 -8.153 -1.140 1.00 0.00 C ATOM 61 CD ARG A 4 -5.182 -9.291 -1.211 1.00 0.00 C ATOM 62 NE ARG A 4 -5.976 -10.498 -1.570 1.00 0.00 N ATOM 63 CZ ARG A 4 -6.945 -10.896 -0.792 1.00 0.00 C ATOM 64 NH1 ARG A 4 -6.673 -11.487 0.339 1.00 0.00 N ATOM 65 NH2 ARG A 4 -8.187 -10.706 -1.146 1.00 0.00 N ATOM 0 H ARG A 4 -5.563 -5.609 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.334 -7.174 2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.835 -9.100 0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.853 -7.763 0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.984 -8.304 -1.886 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.722 -7.203 -1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.415 -9.087 -1.958 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.671 -9.423 -0.257 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.763 -11.014 -2.424 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.703 -11.638 0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.431 -11.798 0.947 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.400 -10.246 -2.031 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.944 -11.017 -0.537 1.00 0.00 H new ATOM 79 N ARG A 5 -3.775 -7.155 0.166 1.00 0.00 N ATOM 80 CA ARG A 5 -2.330 -7.532 0.131 1.00 0.00 C ATOM 81 C ARG A 5 -1.495 -6.411 -0.489 1.00 0.00 C ATOM 82 O ARG A 5 -1.382 -6.300 -1.693 1.00 0.00 O ATOM 83 CB ARG A 5 -2.267 -8.788 -0.740 1.00 0.00 C ATOM 84 CG ARG A 5 -0.812 -9.240 -0.879 1.00 0.00 C ATOM 85 CD ARG A 5 -0.767 -10.626 -1.526 1.00 0.00 C ATOM 86 NE ARG A 5 -0.037 -11.482 -0.551 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.058 -12.780 -0.679 1.00 0.00 C ATOM 88 NH1 ARG A 5 -1.151 -13.381 -1.062 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.016 -13.479 -0.424 1.00 0.00 N ATOM 0 H ARG A 5 -4.094 -6.578 -0.613 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.931 -7.705 1.130 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.865 -9.583 -0.294 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.691 -8.583 -1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.255 -8.526 -1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.334 -9.268 0.100 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.771 -11.008 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.254 -10.597 -2.487 1.00 0.00 H new ATOM 0 HE ARG A 5 0.480 -11.054 0.217 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.990 -12.836 -1.262 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.167 -14.396 -1.162 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.871 -13.010 -0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.000 -14.494 -0.524 1.00 0.00 H new ATOM 103 N TRP A 6 -0.908 -5.580 0.325 1.00 0.00 N ATOM 104 CA TRP A 6 -0.082 -4.472 -0.205 1.00 0.00 C ATOM 105 C TRP A 6 1.196 -5.019 -0.848 1.00 0.00 C ATOM 106 O TRP A 6 1.525 -6.180 -0.708 1.00 0.00 O ATOM 107 CB TRP A 6 0.250 -3.634 1.022 1.00 0.00 C ATOM 108 CG TRP A 6 -1.014 -3.068 1.560 1.00 0.00 C ATOM 109 CD1 TRP A 6 -1.921 -3.735 2.301 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.527 -1.729 1.392 1.00 0.00 C ATOM 111 NE1 TRP A 6 -2.970 -2.884 2.588 1.00 0.00 N ATOM 112 CE2 TRP A 6 -2.769 -1.629 2.050 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.028 -0.608 0.731 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.500 -0.441 2.051 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.752 0.596 0.725 1.00 0.00 C ATOM 116 CH2 TRP A 6 -2.989 0.679 1.385 1.00 0.00 C ATOM 0 H TRP A 6 -0.968 -5.625 1.342 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.594 -3.897 -0.976 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.743 -4.246 1.777 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.942 -2.834 0.759 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.841 -4.764 2.618 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.792 -3.150 3.131 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.078 -0.665 0.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.451 -0.386 2.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.356 1.460 0.212 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.545 1.605 1.379 1.00 0.00 H new ATOM 127 N GLN A 7 1.922 -4.190 -1.545 1.00 0.00 N ATOM 128 CA GLN A 7 3.181 -4.660 -2.189 1.00 0.00 C ATOM 129 C GLN A 7 4.214 -3.528 -2.199 1.00 0.00 C ATOM 130 O GLN A 7 4.239 -2.707 -3.095 1.00 0.00 O ATOM 131 CB GLN A 7 2.776 -5.056 -3.615 1.00 0.00 C ATOM 132 CG GLN A 7 3.992 -4.999 -4.543 1.00 0.00 C ATOM 133 CD GLN A 7 3.888 -6.107 -5.591 1.00 0.00 C ATOM 134 OE1 GLN A 7 2.837 -6.324 -6.162 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.942 -6.825 -5.872 1.00 0.00 N ATOM 0 H GLN A 7 1.698 -3.207 -1.697 1.00 0.00 H new ATOM 0 HA GLN A 7 3.638 -5.496 -1.660 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.355 -6.062 -3.616 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.999 -4.385 -3.980 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.044 -4.026 -5.031 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.909 -5.115 -3.965 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.825 -6.644 -5.394 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.883 -7.567 -6.570 1.00 0.00 H new ATOM 144 N TRP A 8 5.060 -3.475 -1.203 1.00 0.00 N ATOM 145 CA TRP A 8 6.089 -2.399 -1.143 1.00 0.00 C ATOM 146 C TRP A 8 6.664 -2.124 -2.535 1.00 0.00 C ATOM 147 O TRP A 8 7.580 -2.787 -2.978 1.00 0.00 O ATOM 148 CB TRP A 8 7.175 -2.944 -0.222 1.00 0.00 C ATOM 149 CG TRP A 8 6.845 -2.577 1.185 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.415 -3.442 2.118 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.902 -1.274 1.833 1.00 0.00 C ATOM 152 NE1 TRP A 8 6.203 -2.762 3.299 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.492 -1.420 3.176 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.267 0.003 1.388 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.445 -0.334 4.050 1.00 0.00 C ATOM 156 CZ3 TRP A 8 7.223 1.102 2.261 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.813 0.933 3.592 1.00 0.00 C ATOM 0 H TRP A 8 5.081 -4.135 -0.426 1.00 0.00 H new ATOM 0 HA TRP A 8 5.674 -1.458 -0.782 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.245 -4.027 -0.322 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.146 -2.534 -0.501 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.260 -4.500 1.968 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.872 -3.199 4.159 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.585 0.143 0.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.127 -0.472 5.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.506 2.082 1.906 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.782 1.780 4.261 1.00 0.00 H new ATOM 168 N ARG A 9 6.140 -1.149 -3.222 1.00 0.00 N ATOM 169 CA ARG A 9 6.665 -0.834 -4.580 1.00 0.00 C ATOM 170 C ARG A 9 7.960 -0.032 -4.454 1.00 0.00 C ATOM 171 O ARG A 9 8.510 0.107 -3.380 1.00 0.00 O ATOM 172 CB ARG A 9 5.574 0.009 -5.240 1.00 0.00 C ATOM 173 CG ARG A 9 4.567 -0.911 -5.935 1.00 0.00 C ATOM 174 CD ARG A 9 3.326 -0.107 -6.326 1.00 0.00 C ATOM 175 NE ARG A 9 3.855 1.118 -6.989 1.00 0.00 N ATOM 176 CZ ARG A 9 3.650 2.290 -6.452 1.00 0.00 C ATOM 177 NH1 ARG A 9 2.447 2.642 -6.090 1.00 0.00 N ATOM 178 NH2 ARG A 9 4.650 3.111 -6.278 1.00 0.00 N ATOM 0 H ARG A 9 5.373 -0.557 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 9 6.891 -1.728 -5.161 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.069 0.619 -4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.017 0.694 -5.964 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.018 -1.358 -6.821 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.289 -1.730 -5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.684 -0.675 -6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.727 0.145 -5.451 1.00 0.00 H new ATOM 0 HE ARG A 9 4.377 1.041 -7.862 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.665 2.001 -6.226 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.288 3.558 -5.670 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.591 2.836 -6.562 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.491 4.027 -5.858 1.00 0.00 H new ATOM 192 N MET A 10 8.457 0.491 -5.538 1.00 0.00 N ATOM 193 CA MET A 10 9.722 1.274 -5.463 1.00 0.00 C ATOM 194 C MET A 10 9.430 2.710 -5.026 1.00 0.00 C ATOM 195 O MET A 10 8.362 3.241 -5.259 1.00 0.00 O ATOM 196 CB MET A 10 10.308 1.265 -6.879 1.00 0.00 C ATOM 197 CG MET A 10 9.988 -0.060 -7.581 1.00 0.00 C ATOM 198 SD MET A 10 11.465 -0.659 -8.439 1.00 0.00 S ATOM 199 CE MET A 10 12.335 -1.290 -6.982 1.00 0.00 C ATOM 0 H MET A 10 8.046 0.412 -6.468 1.00 0.00 H new ATOM 0 HA MET A 10 10.414 0.845 -4.738 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.900 2.096 -7.454 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.388 1.409 -6.834 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.653 -0.798 -6.853 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.173 0.080 -8.291 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.331 -0.850 -6.934 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.778 -1.026 -6.083 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.420 -2.375 -7.050 1.00 0.00 H new ATOM 209 N LYS A 11 10.380 3.341 -4.398 1.00 0.00 N ATOM 210 CA LYS A 11 10.178 4.747 -3.943 1.00 0.00 C ATOM 211 C LYS A 11 11.502 5.503 -3.968 1.00 0.00 C ATOM 212 O LYS A 11 12.379 5.222 -4.761 1.00 0.00 O ATOM 213 CB LYS A 11 9.645 4.639 -2.513 1.00 0.00 C ATOM 214 CG LYS A 11 8.583 5.716 -2.277 1.00 0.00 C ATOM 215 CD LYS A 11 7.494 5.607 -3.347 1.00 0.00 C ATOM 216 CE LYS A 11 7.663 6.738 -4.364 1.00 0.00 C ATOM 217 NZ LYS A 11 7.539 6.080 -5.695 1.00 0.00 N ATOM 0 H LYS A 11 11.293 2.943 -4.178 1.00 0.00 H new ATOM 0 HA LYS A 11 9.489 5.291 -4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.217 3.650 -2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.461 4.757 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.146 5.599 -1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.040 6.705 -2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.557 4.641 -3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.508 5.663 -2.885 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.901 7.506 -4.231 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.631 7.227 -4.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.211 6.513 -6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.748 5.066 -5.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.570 6.202 -6.054 1.00 0.00 H new ATOM 231 N LYS A 12 11.639 6.470 -3.114 1.00 0.00 N ATOM 232 CA LYS A 12 12.901 7.272 -3.076 1.00 0.00 C ATOM 233 C LYS A 12 14.125 6.361 -2.953 1.00 0.00 C ATOM 234 O LYS A 12 14.063 5.170 -3.182 1.00 0.00 O ATOM 235 CB LYS A 12 12.788 8.168 -1.841 1.00 0.00 C ATOM 236 CG LYS A 12 11.399 8.811 -1.789 1.00 0.00 C ATOM 237 CD LYS A 12 10.654 8.315 -0.548 1.00 0.00 C ATOM 238 CE LYS A 12 10.076 9.511 0.212 1.00 0.00 C ATOM 239 NZ LYS A 12 10.380 9.238 1.645 1.00 0.00 N ATOM 0 H LYS A 12 10.931 6.747 -2.434 1.00 0.00 H new ATOM 0 HA LYS A 12 13.026 7.851 -3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.961 7.582 -0.939 1.00 0.00 H new ATOM 0 HB3 LYS A 12 13.555 8.941 -1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.490 9.897 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.837 8.560 -2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.854 7.634 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.331 7.754 0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.531 10.445 -0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.003 9.603 0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.014 10.015 2.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.929 8.346 1.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.409 9.162 1.773 1.00 0.00 H new ATOM 253 N LEU A 13 15.242 6.930 -2.602 1.00 0.00 N ATOM 254 CA LEU A 13 16.493 6.132 -2.470 1.00 0.00 C ATOM 255 C LEU A 13 16.341 5.032 -1.414 1.00 0.00 C ATOM 256 O LEU A 13 15.947 5.280 -0.292 1.00 0.00 O ATOM 257 CB LEU A 13 17.555 7.141 -2.037 1.00 0.00 C ATOM 258 CG LEU A 13 17.168 7.740 -0.684 1.00 0.00 C ATOM 259 CD1 LEU A 13 18.207 7.344 0.366 1.00 0.00 C ATOM 260 CD2 LEU A 13 17.116 9.265 -0.799 1.00 0.00 C ATOM 0 H LEU A 13 15.344 7.924 -2.399 1.00 0.00 H new ATOM 0 HA LEU A 13 16.750 5.628 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.527 6.654 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.648 7.930 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 13 16.189 7.363 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 13 17.931 7.771 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 13 18.246 6.258 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.186 7.721 0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.840 9.693 0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 13 18.095 9.641 -1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.376 9.548 -1.547 1.00 0.00 H new ATOM 272 N GLY A 14 16.668 3.817 -1.766 1.00 0.00 N ATOM 273 CA GLY A 14 16.563 2.698 -0.787 1.00 0.00 C ATOM 274 C GLY A 14 15.242 2.792 -0.027 1.00 0.00 C ATOM 275 O GLY A 14 15.208 2.745 1.187 1.00 0.00 O ATOM 0 H GLY A 14 17.004 3.552 -2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 14 16.626 1.742 -1.307 1.00 0.00 H new ATOM 0 HA3 GLY A 14 17.398 2.736 -0.088 1.00 0.00 H new ATOM 279 N ALA A 15 14.155 2.922 -0.727 1.00 0.00 N ATOM 280 CA ALA A 15 12.837 3.018 -0.040 1.00 0.00 C ATOM 281 C ALA A 15 11.720 2.504 -0.954 1.00 0.00 C ATOM 282 O ALA A 15 11.539 3.000 -2.046 1.00 0.00 O ATOM 283 CB ALA A 15 12.650 4.508 0.248 1.00 0.00 C ATOM 0 H ALA A 15 14.119 2.966 -1.745 1.00 0.00 H new ATOM 0 HA ALA A 15 12.802 2.417 0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.698 4.664 0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.462 4.860 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.656 5.063 -0.690 1.00 0.00 H new ATOM 289 N PRO A 16 11.005 1.523 -0.472 1.00 0.00 N ATOM 290 CA PRO A 16 9.890 0.939 -1.242 1.00 0.00 C ATOM 291 C PRO A 16 8.598 1.719 -0.975 1.00 0.00 C ATOM 292 O PRO A 16 8.600 2.726 -0.294 1.00 0.00 O ATOM 293 CB PRO A 16 9.799 -0.482 -0.690 1.00 0.00 C ATOM 294 CG PRO A 16 10.378 -0.419 0.696 1.00 0.00 C ATOM 295 CD PRO A 16 11.173 0.862 0.822 1.00 0.00 C ATOM 0 HA PRO A 16 10.040 0.965 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.765 -0.827 -0.667 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.355 -1.181 -1.315 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.583 -0.447 1.441 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.018 -1.282 0.880 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.800 1.483 1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.223 0.659 1.031 1.00 0.00 H new ATOM 303 N SER A 17 7.492 1.258 -1.495 1.00 0.00 N ATOM 304 CA SER A 17 6.201 1.969 -1.260 1.00 0.00 C ATOM 305 C SER A 17 5.052 0.959 -1.200 1.00 0.00 C ATOM 306 O SER A 17 4.488 0.588 -2.211 1.00 0.00 O ATOM 307 CB SER A 17 6.032 2.898 -2.460 1.00 0.00 C ATOM 308 OG SER A 17 5.425 4.109 -2.032 1.00 0.00 O ATOM 0 H SER A 17 7.426 0.420 -2.072 1.00 0.00 H new ATOM 0 HA SER A 17 6.197 2.518 -0.319 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.001 3.104 -2.915 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.418 2.419 -3.222 1.00 0.00 H new ATOM 0 HG SER A 17 4.772 4.402 -2.702 1.00 0.00 H new ATOM 314 N ILE A 18 4.704 0.505 -0.028 1.00 0.00 N ATOM 315 CA ILE A 18 3.595 -0.487 0.083 1.00 0.00 C ATOM 316 C ILE A 18 2.278 0.149 -0.388 1.00 0.00 C ATOM 317 O ILE A 18 1.768 1.073 0.215 1.00 0.00 O ATOM 318 CB ILE A 18 3.564 -0.887 1.574 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.511 -2.412 1.684 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.343 -0.299 2.289 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.547 -2.821 3.157 1.00 0.00 C ATOM 0 H ILE A 18 5.137 0.776 0.855 1.00 0.00 H new ATOM 0 HA ILE A 18 3.739 -1.367 -0.544 1.00 0.00 H new ATOM 0 HB ILE A 18 4.464 -0.494 2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.603 -2.789 1.213 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.353 -2.855 1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.354 -0.601 3.336 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.373 0.789 2.225 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.432 -0.666 1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.509 -3.908 3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.467 -2.457 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.690 -2.391 3.675 1.00 0.00 H new ATOM 333 N THR A 19 1.734 -0.338 -1.467 1.00 0.00 N ATOM 334 CA THR A 19 0.458 0.232 -1.985 1.00 0.00 C ATOM 335 C THR A 19 -0.616 -0.854 -2.033 1.00 0.00 C ATOM 336 O THR A 19 -0.351 -2.012 -1.779 1.00 0.00 O ATOM 337 CB THR A 19 0.789 0.726 -3.394 1.00 0.00 C ATOM 338 OG1 THR A 19 1.955 1.536 -3.348 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.381 1.545 -3.938 1.00 0.00 C ATOM 0 H THR A 19 2.118 -1.108 -2.015 1.00 0.00 H new ATOM 0 HA THR A 19 0.073 1.034 -1.355 1.00 0.00 H new ATOM 0 HB THR A 19 0.965 -0.129 -4.047 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.712 2.469 -3.521 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.143 1.896 -4.942 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.275 0.923 -3.973 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.560 2.401 -3.287 1.00 0.00 H new ATOM 347 N CYS A 20 -1.827 -0.496 -2.358 1.00 0.00 N ATOM 348 CA CYS A 20 -2.910 -1.518 -2.418 1.00 0.00 C ATOM 349 C CYS A 20 -2.816 -2.298 -3.730 1.00 0.00 C ATOM 350 O CYS A 20 -2.857 -1.729 -4.804 1.00 0.00 O ATOM 351 CB CYS A 20 -4.212 -0.719 -2.361 1.00 0.00 C ATOM 352 SG CYS A 20 -5.609 -1.827 -2.665 1.00 0.00 S ATOM 0 H CYS A 20 -2.113 0.457 -2.584 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.844 -2.244 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.317 -0.242 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.196 0.077 -3.105 1.00 0.00 H new ATOM 357 N VAL A 21 -2.684 -3.594 -3.658 1.00 0.00 N ATOM 358 CA VAL A 21 -2.579 -4.395 -4.912 1.00 0.00 C ATOM 359 C VAL A 21 -3.837 -5.240 -5.088 1.00 0.00 C ATOM 360 O VAL A 21 -3.845 -6.249 -5.764 1.00 0.00 O ATOM 361 CB VAL A 21 -1.310 -5.272 -4.768 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.306 -4.622 -3.809 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.666 -6.656 -4.219 1.00 0.00 C ATOM 0 H VAL A 21 -2.644 -4.131 -2.792 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.497 -3.764 -5.797 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.868 -5.368 -5.760 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.577 -5.255 -3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.016 -3.644 -4.194 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.765 -4.504 -2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.760 -7.255 -4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.133 -6.550 -3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.359 -7.150 -4.900 1.00 0.00 H new ATOM 373 N ARG A 22 -4.894 -4.813 -4.479 1.00 0.00 N ATOM 374 CA ARG A 22 -6.183 -5.551 -4.580 1.00 0.00 C ATOM 375 C ARG A 22 -7.341 -4.641 -4.166 1.00 0.00 C ATOM 376 O ARG A 22 -7.714 -4.589 -3.011 1.00 0.00 O ATOM 377 CB ARG A 22 -6.046 -6.714 -3.602 1.00 0.00 C ATOM 378 CG ARG A 22 -6.393 -8.024 -4.308 1.00 0.00 C ATOM 379 CD ARG A 22 -5.441 -8.243 -5.487 1.00 0.00 C ATOM 380 NE ARG A 22 -5.740 -9.619 -5.970 1.00 0.00 N ATOM 381 CZ ARG A 22 -4.764 -10.440 -6.246 1.00 0.00 C ATOM 382 NH1 ARG A 22 -3.865 -10.712 -5.340 1.00 0.00 N ATOM 383 NH2 ARG A 22 -4.687 -10.989 -7.427 1.00 0.00 N ATOM 0 H ARG A 22 -4.927 -3.971 -3.904 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.389 -5.891 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.028 -6.757 -3.214 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.707 -6.564 -2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.318 -8.856 -3.608 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.424 -7.996 -4.661 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.607 -7.504 -6.271 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.400 -8.151 -5.177 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.708 -9.920 -6.085 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.925 -10.283 -4.417 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.102 -11.354 -5.555 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.390 -10.777 -8.135 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.924 -11.631 -7.642 1.00 0.00 H new ATOM 397 N ARG A 23 -7.914 -3.923 -5.090 1.00 0.00 N ATOM 398 CA ARG A 23 -9.043 -3.024 -4.726 1.00 0.00 C ATOM 399 C ARG A 23 -10.336 -3.832 -4.601 1.00 0.00 C ATOM 400 O ARG A 23 -11.302 -3.591 -5.299 1.00 0.00 O ATOM 401 CB ARG A 23 -9.137 -2.025 -5.879 1.00 0.00 C ATOM 402 CG ARG A 23 -7.879 -1.155 -5.901 1.00 0.00 C ATOM 403 CD ARG A 23 -7.983 -0.133 -7.035 1.00 0.00 C ATOM 404 NE ARG A 23 -6.619 -0.076 -7.629 1.00 0.00 N ATOM 405 CZ ARG A 23 -6.254 0.964 -8.329 1.00 0.00 C ATOM 406 NH1 ARG A 23 -5.873 2.056 -7.724 1.00 0.00 N ATOM 407 NH2 ARG A 23 -6.272 0.912 -9.632 1.00 0.00 N ATOM 0 H ARG A 23 -7.652 -3.919 -6.076 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.888 -2.525 -3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.243 -2.555 -6.826 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.023 -1.400 -5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.762 -0.643 -4.946 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.996 -1.778 -6.039 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.723 -0.438 -7.775 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.291 0.843 -6.660 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.969 -0.850 -7.489 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.860 2.097 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.588 2.869 -8.270 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.571 0.059 -10.104 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.987 1.724 -10.179 1.00 0.00 H new ATOM 421 N ALA A 24 -10.360 -4.788 -3.715 1.00 0.00 N ATOM 422 CA ALA A 24 -11.587 -5.616 -3.539 1.00 0.00 C ATOM 423 C ALA A 24 -12.721 -4.767 -2.960 1.00 0.00 C ATOM 424 O ALA A 24 -12.859 -4.632 -1.761 1.00 0.00 O ATOM 425 CB ALA A 24 -11.181 -6.714 -2.554 1.00 0.00 C ATOM 0 H ALA A 24 -9.581 -5.033 -3.103 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.949 -6.025 -4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.032 -7.370 -2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.360 -7.294 -2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.862 -6.261 -1.615 1.00 0.00 H new ATOM 431 N PHE A 25 -13.533 -4.191 -3.805 1.00 0.00 N ATOM 432 CA PHE A 25 -14.658 -3.350 -3.307 1.00 0.00 C ATOM 433 C PHE A 25 -15.326 -4.013 -2.100 1.00 0.00 C ATOM 434 O PHE A 25 -15.111 -3.542 -0.996 1.00 0.00 O ATOM 435 CB PHE A 25 -15.635 -3.262 -4.480 1.00 0.00 C ATOM 436 CG PHE A 25 -15.341 -2.021 -5.289 1.00 0.00 C ATOM 437 CD1 PHE A 25 -15.599 -0.756 -4.748 1.00 0.00 C ATOM 438 CD2 PHE A 25 -14.812 -2.136 -6.580 1.00 0.00 C ATOM 439 CE1 PHE A 25 -15.327 0.394 -5.499 1.00 0.00 C ATOM 440 CE2 PHE A 25 -14.540 -0.986 -7.330 1.00 0.00 C ATOM 441 CZ PHE A 25 -14.797 0.279 -6.789 1.00 0.00 C ATOM 442 OXT PHE A 25 -16.042 -4.981 -2.302 1.00 0.00 O ATOM 0 H PHE A 25 -13.465 -4.267 -4.820 1.00 0.00 H new ATOM 0 HA PHE A 25 -14.322 -2.366 -2.980 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -15.546 -4.148 -5.108 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -16.660 -3.234 -4.112 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -16.008 -0.667 -3.752 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -14.614 -3.112 -6.997 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -15.526 1.370 -5.082 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -14.132 -1.075 -8.326 1.00 0.00 H new ATOM 0 HZ PHE A 25 -14.586 1.166 -7.367 1.00 0.00 H new TER 452 PHE A 25