USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 376 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 VAL N :NH3+ 144:sc= -0.226 (180deg=-0.511) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0745) USER MOD Single : A 5 GLN :FLIP amide:sc= -1.12 F(o=-3.6,f=-1.1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -2.12! F(o=-3,f=-2.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.43! C(o=-3.4!,f=-5.2!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -121:sc= -0.0934 (180deg=-0.637) USER MOD Single : A 37 HIS :FLIP no HD1:sc= -4.2! C(o=-5.1!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -25.842 -6.947 3.457 1.00 0.00 N ATOM 2 CA VAL A 1 -26.401 -5.632 3.868 1.00 0.00 C ATOM 3 C VAL A 1 -25.453 -4.494 3.507 1.00 0.00 C ATOM 4 O VAL A 1 -24.255 -4.708 3.319 1.00 0.00 O ATOM 5 CB VAL A 1 -26.675 -5.590 5.384 1.00 0.00 C ATOM 6 CG1 VAL A 1 -27.878 -6.452 5.734 1.00 0.00 C ATOM 7 CG2 VAL A 1 -25.446 -6.033 6.163 1.00 0.00 C ATOM 0 H1 VAL A 1 -26.099 -7.669 4.161 1.00 0.00 H new ATOM 0 H2 VAL A 1 -26.229 -7.214 2.530 1.00 0.00 H new ATOM 0 H3 VAL A 1 -24.806 -6.879 3.393 1.00 0.00 H new ATOM 0 HA VAL A 1 -27.340 -5.505 3.329 1.00 0.00 H new ATOM 0 HB VAL A 1 -26.901 -4.561 5.664 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -28.056 -6.410 6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -28.757 -6.082 5.206 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -27.685 -7.483 5.439 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -25.660 -5.996 7.231 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -25.184 -7.052 5.880 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -24.613 -5.368 5.937 1.00 0.00 H new ATOM 19 N MET A 2 -26.000 -3.288 3.406 1.00 0.00 N ATOM 20 CA MET A 2 -25.222 -2.114 3.071 1.00 0.00 C ATOM 21 C MET A 2 -24.159 -1.828 4.132 1.00 0.00 C ATOM 22 O MET A 2 -22.967 -1.820 3.836 1.00 0.00 O ATOM 23 CB MET A 2 -26.158 -0.919 2.923 1.00 0.00 C ATOM 24 CG MET A 2 -26.491 -0.586 1.481 1.00 0.00 C ATOM 25 SD MET A 2 -27.224 1.051 1.297 1.00 0.00 S ATOM 26 CE MET A 2 -28.162 0.833 -0.213 1.00 0.00 C ATOM 0 H MET A 2 -26.992 -3.103 3.554 1.00 0.00 H new ATOM 0 HA MET A 2 -24.704 -2.295 2.129 1.00 0.00 H new ATOM 0 HB2 MET A 2 -27.082 -1.123 3.463 1.00 0.00 H new ATOM 0 HB3 MET A 2 -25.700 -0.048 3.392 1.00 0.00 H new ATOM 0 HG2 MET A 2 -25.583 -0.643 0.880 1.00 0.00 H new ATOM 0 HG3 MET A 2 -27.180 -1.334 1.089 1.00 0.00 H new ATOM 0 HE1 MET A 2 -28.675 1.763 -0.460 1.00 0.00 H new ATOM 0 HE2 MET A 2 -27.487 0.564 -1.025 1.00 0.00 H new ATOM 0 HE3 MET A 2 -28.896 0.040 -0.074 1.00 0.00 H new ATOM 36 N PRO A 3 -24.578 -1.585 5.387 1.00 0.00 N ATOM 37 CA PRO A 3 -23.667 -1.294 6.501 1.00 0.00 C ATOM 38 C PRO A 3 -22.436 -2.181 6.518 1.00 0.00 C ATOM 39 O PRO A 3 -21.380 -1.796 7.012 1.00 0.00 O ATOM 40 CB PRO A 3 -24.519 -1.575 7.746 1.00 0.00 C ATOM 41 CG PRO A 3 -25.842 -2.065 7.246 1.00 0.00 C ATOM 42 CD PRO A 3 -25.970 -1.570 5.838 1.00 0.00 C ATOM 0 HA PRO A 3 -23.283 -0.276 6.434 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -24.043 -2.321 8.383 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -24.640 -0.673 8.347 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -25.892 -3.153 7.281 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -26.656 -1.688 7.866 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -26.603 -2.219 5.233 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -26.403 -0.571 5.794 1.00 0.00 H new ATOM 50 N LYS A 4 -22.593 -3.373 5.997 1.00 0.00 N ATOM 51 CA LYS A 4 -21.509 -4.350 5.946 1.00 0.00 C ATOM 52 C LYS A 4 -20.807 -4.332 4.602 1.00 0.00 C ATOM 53 O LYS A 4 -19.687 -4.814 4.480 1.00 0.00 O ATOM 54 CB LYS A 4 -22.060 -5.747 6.206 1.00 0.00 C ATOM 55 CG LYS A 4 -22.282 -6.055 7.678 1.00 0.00 C ATOM 56 CD LYS A 4 -21.172 -6.930 8.237 1.00 0.00 C ATOM 57 CE LYS A 4 -21.332 -7.147 9.734 1.00 0.00 C ATOM 58 NZ LYS A 4 -22.585 -7.883 10.058 1.00 0.00 N ATOM 0 H LYS A 4 -23.470 -3.702 5.594 1.00 0.00 H new ATOM 0 HA LYS A 4 -20.784 -4.084 6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.005 -5.859 5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -21.371 -6.482 5.790 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.332 -5.124 8.242 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -23.241 -6.557 7.805 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -21.175 -7.893 7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -20.206 -6.466 8.037 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.475 -7.704 10.114 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -21.336 -6.183 10.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -22.592 -8.129 11.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -23.406 -7.282 9.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -22.634 -8.752 9.489 1.00 0.00 H new ATOM 72 N GLN A 5 -21.468 -3.787 3.594 1.00 0.00 N ATOM 73 CA GLN A 5 -20.902 -3.726 2.265 1.00 0.00 C ATOM 74 C GLN A 5 -20.066 -2.467 2.094 1.00 0.00 C ATOM 75 O GLN A 5 -19.089 -2.460 1.348 1.00 0.00 O ATOM 76 CB GLN A 5 -22.040 -3.821 1.236 1.00 0.00 C ATOM 77 CG GLN A 5 -22.133 -2.663 0.253 1.00 0.00 C ATOM 78 CD GLN A 5 -21.255 -2.792 -0.958 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.102 -3.390 -0.804 1.00 0.00 O flip ATOM 80 NE2 GLN A 5 -21.622 -2.345 -2.045 1.00 0.00 N flip ATOM 0 H GLN A 5 -22.400 -3.380 3.676 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.226 -4.566 2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.919 -4.745 0.671 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.986 -3.896 1.772 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.168 -2.566 -0.075 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.876 -1.741 0.774 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.528 -1.885 -2.127 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -21.020 -2.435 -2.863 1.00 0.00 H new ATOM 89 N ILE A 6 -20.422 -1.420 2.820 1.00 0.00 N ATOM 90 CA ILE A 6 -19.675 -0.189 2.760 1.00 0.00 C ATOM 91 C ILE A 6 -18.534 -0.234 3.769 1.00 0.00 C ATOM 92 O ILE A 6 -17.495 0.395 3.581 1.00 0.00 O ATOM 93 CB ILE A 6 -20.539 1.053 3.007 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.589 0.835 4.094 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.183 1.483 1.710 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.001 0.400 5.412 1.00 0.00 C ATOM 0 H ILE A 6 -21.221 -1.404 3.453 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.284 -0.103 1.746 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.886 1.846 3.372 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.147 1.759 4.241 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.301 0.082 3.756 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.798 2.366 1.884 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.409 1.718 0.980 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.808 0.675 1.329 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.801 0.263 6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.466 -0.540 5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.310 1.163 5.772 1.00 0.00 H new ATOM 108 N VAL A 7 -18.729 -1.033 4.821 1.00 0.00 N ATOM 109 CA VAL A 7 -17.732 -1.229 5.846 1.00 0.00 C ATOM 110 C VAL A 7 -16.675 -2.150 5.284 1.00 0.00 C ATOM 111 O VAL A 7 -15.484 -1.940 5.459 1.00 0.00 O ATOM 112 CB VAL A 7 -18.361 -1.834 7.116 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.416 -3.356 7.056 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.602 -1.369 8.329 1.00 0.00 C ATOM 0 H VAL A 7 -19.590 -1.558 4.975 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.292 -0.273 6.131 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.391 -1.485 7.183 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.866 -3.740 7.971 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.015 -3.665 6.199 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.406 -3.753 6.954 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.050 -1.799 9.225 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.563 -1.689 8.253 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.643 -0.281 8.389 1.00 0.00 H new ATOM 124 N TYR A 8 -17.155 -3.136 4.536 1.00 0.00 N ATOM 125 CA TYR A 8 -16.300 -4.083 3.842 1.00 0.00 C ATOM 126 C TYR A 8 -15.433 -3.300 2.898 1.00 0.00 C ATOM 127 O TYR A 8 -14.215 -3.453 2.855 1.00 0.00 O ATOM 128 CB TYR A 8 -17.133 -5.051 3.025 1.00 0.00 C ATOM 129 CG TYR A 8 -16.644 -6.445 3.178 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.371 -6.940 4.432 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.403 -7.251 2.085 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.881 -8.179 4.604 1.00 0.00 C ATOM 133 CE2 TYR A 8 -15.915 -8.514 2.242 1.00 0.00 C ATOM 134 CZ TYR A 8 -15.647 -8.988 3.510 1.00 0.00 C ATOM 135 OH TYR A 8 -15.145 -10.258 3.683 1.00 0.00 O ATOM 0 H TYR A 8 -18.152 -3.299 4.395 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.711 -4.645 4.567 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.175 -4.992 3.339 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.100 -4.765 1.974 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.554 -6.319 5.297 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.604 -6.877 1.092 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -15.670 -8.542 5.599 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -15.739 -9.140 1.380 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.042 -10.691 2.810 1.00 0.00 H new ATOM 145 N TRP A 9 -16.102 -2.415 2.170 1.00 0.00 N ATOM 146 CA TRP A 9 -15.436 -1.535 1.234 1.00 0.00 C ATOM 147 C TRP A 9 -14.451 -0.706 1.998 1.00 0.00 C ATOM 148 O TRP A 9 -13.235 -0.774 1.824 1.00 0.00 O ATOM 149 CB TRP A 9 -16.456 -0.589 0.615 1.00 0.00 C ATOM 150 CG TRP A 9 -16.803 -0.941 -0.751 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.987 -1.357 -1.217 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.929 -0.886 -1.829 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.883 -1.578 -2.573 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.620 -1.292 -2.962 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.618 -0.528 -1.919 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -16.031 -1.350 -4.203 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -14.012 -0.580 -3.148 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.729 -0.991 -4.284 1.00 0.00 C ATOM 0 H TRP A 9 -17.114 -2.292 2.215 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.947 -2.122 0.457 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.360 -0.589 1.225 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -16.059 0.426 0.633 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.880 -1.497 -0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.634 -1.903 -3.182 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.069 -0.211 -1.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.583 -1.668 -5.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.973 -0.302 -3.244 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -14.231 -1.021 -5.242 1.00 0.00 H new ATOM 169 N LYS A 10 -15.049 0.067 2.864 1.00 0.00 N ATOM 170 CA LYS A 10 -14.345 0.967 3.747 1.00 0.00 C ATOM 171 C LYS A 10 -13.188 0.260 4.439 1.00 0.00 C ATOM 172 O LYS A 10 -12.069 0.757 4.453 1.00 0.00 O ATOM 173 CB LYS A 10 -15.330 1.519 4.776 1.00 0.00 C ATOM 174 CG LYS A 10 -14.674 2.257 5.922 1.00 0.00 C ATOM 175 CD LYS A 10 -15.287 1.865 7.255 1.00 0.00 C ATOM 176 CE LYS A 10 -14.585 2.550 8.416 1.00 0.00 C ATOM 177 NZ LYS A 10 -15.225 3.847 8.765 1.00 0.00 N ATOM 0 H LYS A 10 -16.062 0.092 2.980 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.925 1.787 3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.025 2.192 4.274 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.919 0.695 5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.606 2.040 5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.779 3.332 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.345 2.129 7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.227 0.784 7.380 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.598 1.893 9.286 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.539 2.719 8.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.716 4.282 9.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.191 4.483 7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.216 3.684 9.035 1.00 0.00 H new ATOM 191 N GLN A 11 -13.459 -0.908 5.003 1.00 0.00 N ATOM 192 CA GLN A 11 -12.422 -1.664 5.692 1.00 0.00 C ATOM 193 C GLN A 11 -11.469 -2.318 4.705 1.00 0.00 C ATOM 194 O GLN A 11 -10.562 -3.057 5.084 1.00 0.00 O ATOM 195 CB GLN A 11 -13.045 -2.709 6.615 1.00 0.00 C ATOM 196 CG GLN A 11 -13.567 -3.929 5.877 1.00 0.00 C ATOM 197 CD GLN A 11 -14.053 -5.049 6.797 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.857 -4.916 8.117 1.00 0.00 O flip ATOM 199 NE2 GLN A 11 -14.595 -6.045 6.319 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.378 -1.350 4.998 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.845 -0.966 6.299 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.302 -3.026 7.347 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.864 -2.251 7.170 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.387 -3.625 5.227 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.778 -4.318 5.234 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -14.730 -6.118 5.311 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.909 -6.798 6.931 1.00 0.00 H new ATOM 208 N TRP A 12 -11.679 -2.038 3.441 1.00 0.00 N ATOM 209 CA TRP A 12 -10.838 -2.564 2.390 1.00 0.00 C ATOM 210 C TRP A 12 -10.006 -1.453 1.769 1.00 0.00 C ATOM 211 O TRP A 12 -8.850 -1.667 1.445 1.00 0.00 O ATOM 212 CB TRP A 12 -11.698 -3.243 1.337 1.00 0.00 C ATOM 213 CG TRP A 12 -10.917 -4.114 0.474 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.852 -5.448 0.507 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.066 -3.682 -0.537 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.969 -5.890 -0.434 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.475 -4.807 -1.102 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.763 -2.434 -0.998 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.569 -4.721 -2.139 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.858 -2.313 -2.037 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.265 -3.468 -2.604 1.00 0.00 C ATOM 0 H TRP A 12 -12.437 -1.440 3.111 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.156 -3.300 2.815 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.479 -3.824 1.827 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.196 -2.485 0.732 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.414 -6.081 1.178 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.720 -6.864 -0.609 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.220 -1.559 -0.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.118 -5.604 -2.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.603 -1.335 -2.417 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.562 -3.359 -3.416 1.00 0.00 H new ATOM 232 N LEU A 13 -10.576 -0.261 1.622 1.00 0.00 N ATOM 233 CA LEU A 13 -9.841 0.858 1.052 1.00 0.00 C ATOM 234 C LEU A 13 -9.279 1.743 2.148 1.00 0.00 C ATOM 235 O LEU A 13 -8.454 2.608 1.885 1.00 0.00 O ATOM 236 CB LEU A 13 -10.739 1.680 0.126 1.00 0.00 C ATOM 237 CG LEU A 13 -11.276 0.932 -1.095 1.00 0.00 C ATOM 238 CD1 LEU A 13 -12.326 1.768 -1.812 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.141 0.574 -2.042 1.00 0.00 C ATOM 0 H LEU A 13 -11.537 -0.048 1.888 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.014 0.455 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.584 2.053 0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.179 2.550 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.745 0.008 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.697 1.221 -2.678 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.152 1.975 -1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.881 2.708 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.541 0.042 -2.905 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.644 1.485 -2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.423 -0.062 -1.525 1.00 0.00 H new ATOM 251 N SER A 14 -9.707 1.515 3.383 1.00 0.00 N ATOM 252 CA SER A 14 -9.203 2.301 4.495 1.00 0.00 C ATOM 253 C SER A 14 -7.902 1.710 4.988 1.00 0.00 C ATOM 254 O SER A 14 -6.942 2.427 5.246 1.00 0.00 O ATOM 255 CB SER A 14 -10.217 2.365 5.637 1.00 0.00 C ATOM 256 OG SER A 14 -10.311 3.675 6.167 1.00 0.00 O ATOM 0 H SER A 14 -10.392 0.802 3.635 1.00 0.00 H new ATOM 0 HA SER A 14 -9.032 3.319 4.144 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.195 2.045 5.277 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.925 1.671 6.425 1.00 0.00 H new ATOM 0 HG SER A 14 -10.968 3.687 6.894 1.00 0.00 H new ATOM 262 N LEU A 15 -7.887 0.397 5.119 1.00 0.00 N ATOM 263 CA LEU A 15 -6.717 -0.314 5.568 1.00 0.00 C ATOM 264 C LEU A 15 -5.776 -0.593 4.418 1.00 0.00 C ATOM 265 O LEU A 15 -4.625 -0.162 4.428 1.00 0.00 O ATOM 266 CB LEU A 15 -7.147 -1.609 6.233 1.00 0.00 C ATOM 267 CG LEU A 15 -8.179 -1.428 7.337 1.00 0.00 C ATOM 268 CD1 LEU A 15 -7.926 -0.143 8.108 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.552 -1.407 6.717 1.00 0.00 C ATOM 0 H LEU A 15 -8.688 -0.201 4.916 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.180 0.304 6.288 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.556 -2.276 5.474 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.268 -2.100 6.649 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.104 -2.257 8.041 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.676 -0.035 8.892 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.934 -0.178 8.558 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.987 0.707 7.428 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.302 -1.278 7.498 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.619 -0.581 6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.730 -2.347 6.195 1.00 0.00 H new ATOM 281 N ARG A 16 -6.273 -1.304 3.423 1.00 0.00 N ATOM 282 CA ARG A 16 -5.458 -1.633 2.253 1.00 0.00 C ATOM 283 C ARG A 16 -4.721 -0.407 1.745 1.00 0.00 C ATOM 284 O ARG A 16 -3.633 -0.504 1.189 1.00 0.00 O ATOM 285 CB ARG A 16 -6.319 -2.220 1.138 1.00 0.00 C ATOM 286 CG ARG A 16 -6.645 -3.695 1.317 1.00 0.00 C ATOM 287 CD ARG A 16 -5.395 -4.531 1.541 1.00 0.00 C ATOM 288 NE ARG A 16 -5.707 -5.949 1.700 1.00 0.00 N ATOM 289 CZ ARG A 16 -6.125 -6.733 0.709 1.00 0.00 C ATOM 290 NH1 ARG A 16 -6.277 -6.244 -0.516 1.00 0.00 N ATOM 291 NH2 ARG A 16 -6.391 -8.011 0.944 1.00 0.00 N ATOM 0 H ARG A 16 -7.227 -1.665 3.394 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.725 -2.380 2.559 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.251 -1.657 1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.804 -2.085 0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.320 -3.817 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.172 -4.060 0.435 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.716 -4.401 0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.873 -4.173 2.428 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.598 -6.363 2.626 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.073 -5.262 -0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.598 -6.850 -1.271 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.275 -8.392 1.883 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.711 -8.613 0.186 1.00 0.00 H new ATOM 305 N ASN A 17 -5.332 0.738 1.950 1.00 0.00 N ATOM 306 CA ASN A 17 -4.773 2.004 1.535 1.00 0.00 C ATOM 307 C ASN A 17 -3.423 2.254 2.202 1.00 0.00 C ATOM 308 O ASN A 17 -2.378 2.072 1.576 1.00 0.00 O ATOM 309 CB ASN A 17 -5.759 3.100 1.887 1.00 0.00 C ATOM 310 CG ASN A 17 -6.440 3.693 0.681 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.222 3.262 -0.451 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.274 4.690 0.923 1.00 0.00 N ATOM 0 H ASN A 17 -6.237 0.817 2.413 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.601 1.992 0.459 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.514 2.698 2.562 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.237 3.890 2.427 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.771 5.138 0.153 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.421 5.011 1.880 1.00 0.00 H new ATOM 319 N PRO A 18 -3.411 2.671 3.487 1.00 0.00 N ATOM 320 CA PRO A 18 -2.187 2.930 4.205 1.00 0.00 C ATOM 321 C PRO A 18 -1.234 1.764 4.118 1.00 0.00 C ATOM 322 O PRO A 18 -0.024 1.913 4.282 1.00 0.00 O ATOM 323 CB PRO A 18 -2.620 3.151 5.655 1.00 0.00 C ATOM 324 CG PRO A 18 -4.014 2.669 5.701 1.00 0.00 C ATOM 325 CD PRO A 18 -4.557 2.924 4.335 1.00 0.00 C ATOM 0 HA PRO A 18 -1.657 3.787 3.789 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.986 2.598 6.348 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.554 4.203 5.933 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.057 1.609 5.951 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.590 3.199 6.460 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.390 2.261 4.100 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.923 3.945 4.228 1.00 0.00 H new ATOM 333 N ILE A 19 -1.801 0.597 3.858 1.00 0.00 N ATOM 334 CA ILE A 19 -0.995 -0.619 3.755 1.00 0.00 C ATOM 335 C ILE A 19 -0.212 -0.640 2.450 1.00 0.00 C ATOM 336 O ILE A 19 0.912 -1.122 2.391 1.00 0.00 O ATOM 337 CB ILE A 19 -1.849 -1.896 3.873 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.480 -1.971 5.269 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.005 -3.136 3.591 1.00 0.00 C ATOM 340 CD1 ILE A 19 -2.987 -3.348 5.648 1.00 0.00 C ATOM 0 H ILE A 19 -2.802 0.461 3.715 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.298 -0.606 4.593 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.646 -1.859 3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.743 -1.652 6.006 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.308 -1.264 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.627 -4.027 3.679 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.597 -3.077 2.582 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.188 -3.191 4.310 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.418 -3.314 6.649 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.749 -3.664 4.935 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.160 -4.057 5.633 1.00 0.00 H new ATOM 352 N LEU A 20 -0.803 -0.076 1.421 1.00 0.00 N ATOM 353 CA LEU A 20 -0.150 0.010 0.119 1.00 0.00 C ATOM 354 C LEU A 20 0.987 0.987 0.248 1.00 0.00 C ATOM 355 O LEU A 20 2.117 0.732 -0.159 1.00 0.00 O ATOM 356 CB LEU A 20 -1.120 0.472 -0.974 1.00 0.00 C ATOM 357 CG LEU A 20 -2.348 -0.417 -1.196 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.681 -0.507 -2.678 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.132 -1.806 -0.613 1.00 0.00 C ATOM 0 H LEU A 20 -1.737 0.333 1.453 1.00 0.00 H new ATOM 0 HA LEU A 20 0.209 -0.976 -0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.462 1.477 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.572 0.543 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.191 0.039 -0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.556 -1.142 -2.816 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.892 0.490 -3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.834 -0.933 -3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.019 -2.415 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.273 -2.273 -1.094 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.949 -1.726 0.459 1.00 0.00 H new ATOM 371 N VAL A 21 0.673 2.086 0.901 1.00 0.00 N ATOM 372 CA VAL A 21 1.621 3.107 1.194 1.00 0.00 C ATOM 373 C VAL A 21 2.779 2.506 1.947 1.00 0.00 C ATOM 374 O VAL A 21 3.940 2.634 1.574 1.00 0.00 O ATOM 375 CB VAL A 21 0.960 4.099 2.117 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.998 4.747 2.991 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.132 5.091 1.331 1.00 0.00 C ATOM 0 H VAL A 21 -0.267 2.286 1.243 1.00 0.00 H new ATOM 0 HA VAL A 21 1.963 3.574 0.270 1.00 0.00 H new ATOM 0 HB VAL A 21 0.262 3.584 2.778 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.517 5.463 3.657 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.503 3.984 3.583 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.727 5.264 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.336 5.798 2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.775 5.631 0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.640 4.560 0.774 1.00 0.00 H new ATOM 387 N PHE A 22 2.403 1.826 3.021 1.00 0.00 N ATOM 388 CA PHE A 22 3.326 1.161 3.895 1.00 0.00 C ATOM 389 C PHE A 22 4.209 0.235 3.068 1.00 0.00 C ATOM 390 O PHE A 22 5.372 0.008 3.378 1.00 0.00 O ATOM 391 CB PHE A 22 2.495 0.418 4.916 1.00 0.00 C ATOM 392 CG PHE A 22 2.988 -0.918 5.178 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.208 -1.094 5.755 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.232 -1.980 4.821 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.683 -2.353 5.982 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.683 -3.254 5.033 1.00 0.00 C ATOM 397 CZ PHE A 22 3.918 -3.446 5.617 1.00 0.00 C ATOM 0 H PHE A 22 1.428 1.726 3.304 1.00 0.00 H new ATOM 0 HA PHE A 22 3.992 1.851 4.413 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.481 0.984 5.847 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.465 0.358 4.564 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.801 -0.236 6.034 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.266 -1.822 4.365 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.649 -2.495 6.443 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.078 -4.101 4.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.286 -4.447 5.789 1.00 0.00 H new ATOM 407 N LEU A 23 3.632 -0.252 1.985 1.00 0.00 N ATOM 408 CA LEU A 23 4.364 -1.131 1.038 1.00 0.00 C ATOM 409 C LEU A 23 5.238 -0.293 0.148 1.00 0.00 C ATOM 410 O LEU A 23 6.306 -0.704 -0.304 1.00 0.00 O ATOM 411 CB LEU A 23 3.397 -1.914 0.141 1.00 0.00 C ATOM 412 CG LEU A 23 2.818 -3.175 0.749 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.658 -4.382 0.371 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.740 -3.017 2.245 1.00 0.00 C ATOM 0 H LEU A 23 2.664 -0.066 1.724 1.00 0.00 H new ATOM 0 HA LEU A 23 4.957 -1.830 1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.574 -1.256 -0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.918 -2.181 -0.779 1.00 0.00 H new ATOM 0 HG LEU A 23 1.813 -3.337 0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.227 -5.279 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.675 -4.488 -0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.675 -4.247 0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.324 -3.923 2.685 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.739 -2.845 2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.101 -2.168 2.488 1.00 0.00 H new ATOM 426 N LYS A 24 4.733 0.881 -0.097 1.00 0.00 N ATOM 427 CA LYS A 24 5.367 1.857 -0.937 1.00 0.00 C ATOM 428 C LYS A 24 6.587 2.435 -0.261 1.00 0.00 C ATOM 429 O LYS A 24 7.645 2.581 -0.869 1.00 0.00 O ATOM 430 CB LYS A 24 4.332 2.930 -1.238 1.00 0.00 C ATOM 431 CG LYS A 24 3.901 2.935 -2.675 1.00 0.00 C ATOM 432 CD LYS A 24 2.485 2.406 -2.808 1.00 0.00 C ATOM 433 CE LYS A 24 2.291 1.649 -4.112 1.00 0.00 C ATOM 434 NZ LYS A 24 2.504 0.185 -3.941 1.00 0.00 N ATOM 0 H LYS A 24 3.844 1.195 0.292 1.00 0.00 H new ATOM 0 HA LYS A 24 5.716 1.403 -1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.460 2.776 -0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.743 3.907 -0.983 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.956 3.948 -3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.581 2.322 -3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.261 1.748 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.780 3.236 -2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.284 1.828 -4.489 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.985 2.032 -4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.363 -0.295 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.473 0.012 -3.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.825 -0.186 -3.246 1.00 0.00 H new ATOM 448 N THR A 25 6.420 2.738 1.006 1.00 0.00 N ATOM 449 CA THR A 25 7.478 3.287 1.820 1.00 0.00 C ATOM 450 C THR A 25 8.518 2.223 2.122 1.00 0.00 C ATOM 451 O THR A 25 9.714 2.462 2.006 1.00 0.00 O ATOM 452 CB THR A 25 6.902 3.833 3.121 1.00 0.00 C ATOM 453 OG1 THR A 25 7.935 4.161 4.032 1.00 0.00 O ATOM 454 CG2 THR A 25 5.972 2.857 3.808 1.00 0.00 C ATOM 0 H THR A 25 5.539 2.609 1.504 1.00 0.00 H new ATOM 0 HA THR A 25 7.956 4.099 1.271 1.00 0.00 H new ATOM 0 HB THR A 25 6.335 4.721 2.841 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.543 4.511 4.859 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.593 3.302 4.728 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.137 2.624 3.147 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.515 1.942 4.044 1.00 0.00 H new ATOM 462 N ARG A 26 8.061 1.032 2.492 1.00 0.00 N ATOM 463 CA ARG A 26 8.980 -0.057 2.778 1.00 0.00 C ATOM 464 C ARG A 26 9.886 -0.287 1.578 1.00 0.00 C ATOM 465 O ARG A 26 11.088 -0.489 1.707 1.00 0.00 O ATOM 466 CB ARG A 26 8.185 -1.320 3.076 1.00 0.00 C ATOM 467 CG ARG A 26 7.534 -1.336 4.453 1.00 0.00 C ATOM 468 CD ARG A 26 8.468 -0.819 5.531 1.00 0.00 C ATOM 469 NE ARG A 26 9.683 -1.626 5.637 1.00 0.00 N ATOM 470 CZ ARG A 26 9.808 -2.682 6.439 1.00 0.00 C ATOM 471 NH1 ARG A 26 8.794 -3.075 7.201 1.00 0.00 N ATOM 472 NH2 ARG A 26 10.952 -3.353 6.476 1.00 0.00 N ATOM 0 H ARG A 26 7.074 0.800 2.599 1.00 0.00 H new ATOM 0 HA ARG A 26 9.592 0.197 3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.410 -1.436 2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.847 -2.182 2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.631 -0.726 4.434 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.227 -2.353 4.697 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.737 0.214 5.312 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.949 -0.817 6.490 1.00 0.00 H new ATOM 0 HE ARG A 26 10.484 -1.364 5.062 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.910 -2.567 7.175 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.899 -3.885 7.812 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.734 -3.060 5.891 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.049 -4.162 7.090 1.00 0.00 H new ATOM 486 N VAL A 27 9.269 -0.216 0.411 1.00 0.00 N ATOM 487 CA VAL A 27 9.936 -0.383 -0.864 1.00 0.00 C ATOM 488 C VAL A 27 10.755 0.861 -1.207 1.00 0.00 C ATOM 489 O VAL A 27 11.665 0.816 -2.028 1.00 0.00 O ATOM 490 CB VAL A 27 8.862 -0.595 -1.937 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.263 0.028 -3.254 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.543 -2.072 -2.095 1.00 0.00 C ATOM 0 H VAL A 27 8.269 -0.037 0.324 1.00 0.00 H new ATOM 0 HA VAL A 27 10.611 -1.237 -0.816 1.00 0.00 H new ATOM 0 HB VAL A 27 7.955 -0.089 -1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.478 -0.142 -3.991 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.409 1.100 -3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.192 -0.424 -3.602 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.778 -2.199 -2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.445 -2.610 -2.389 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.177 -2.468 -1.148 1.00 0.00 H new ATOM 502 N LEU A 28 10.401 1.962 -0.560 1.00 0.00 N ATOM 503 CA LEU A 28 11.035 3.238 -0.745 1.00 0.00 C ATOM 504 C LEU A 28 12.278 3.289 0.097 1.00 0.00 C ATOM 505 O LEU A 28 13.364 3.589 -0.381 1.00 0.00 O ATOM 506 CB LEU A 28 10.030 4.337 -0.355 1.00 0.00 C ATOM 507 CG LEU A 28 10.258 5.049 0.983 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.618 5.732 1.028 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.151 6.061 1.245 1.00 0.00 C ATOM 0 H LEU A 28 9.644 1.982 0.124 1.00 0.00 H new ATOM 0 HA LEU A 28 11.329 3.392 -1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.030 5.090 -1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.034 3.894 -0.337 1.00 0.00 H new ATOM 0 HG LEU A 28 10.238 4.292 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.745 6.226 1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.403 4.988 0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.680 6.471 0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.330 6.557 2.199 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.140 6.803 0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.190 5.548 1.277 1.00 0.00 H new ATOM 521 N LYS A 29 12.095 2.950 1.354 1.00 0.00 N ATOM 522 CA LYS A 29 13.190 2.918 2.305 1.00 0.00 C ATOM 523 C LYS A 29 14.143 1.815 1.915 1.00 0.00 C ATOM 524 O LYS A 29 15.337 1.868 2.194 1.00 0.00 O ATOM 525 CB LYS A 29 12.680 2.737 3.742 1.00 0.00 C ATOM 526 CG LYS A 29 12.202 1.330 4.069 1.00 0.00 C ATOM 527 CD LYS A 29 11.831 1.202 5.537 1.00 0.00 C ATOM 528 CE LYS A 29 13.063 1.220 6.428 1.00 0.00 C ATOM 529 NZ LYS A 29 13.477 -0.153 6.832 1.00 0.00 N ATOM 0 H LYS A 29 11.190 2.690 1.746 1.00 0.00 H new ATOM 0 HA LYS A 29 13.716 3.873 2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.478 3.006 4.434 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.860 3.435 3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.339 1.084 3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.985 0.612 3.825 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.166 2.019 5.818 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.281 0.274 5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.884 1.707 5.902 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.858 1.814 7.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.320 -0.097 7.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.703 -0.609 7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.697 -0.713 5.984 1.00 0.00 H new ATOM 543 N ARG A 30 13.596 0.846 1.205 1.00 0.00 N ATOM 544 CA ARG A 30 14.351 -0.259 0.694 1.00 0.00 C ATOM 545 C ARG A 30 15.085 0.209 -0.539 1.00 0.00 C ATOM 546 O ARG A 30 16.193 -0.225 -0.832 1.00 0.00 O ATOM 547 CB ARG A 30 13.392 -1.384 0.366 1.00 0.00 C ATOM 548 CG ARG A 30 13.100 -2.267 1.552 1.00 0.00 C ATOM 549 CD ARG A 30 13.649 -3.673 1.368 1.00 0.00 C ATOM 550 NE ARG A 30 14.045 -4.277 2.637 1.00 0.00 N ATOM 551 CZ ARG A 30 15.079 -3.863 3.367 1.00 0.00 C ATOM 552 NH1 ARG A 30 15.823 -2.843 2.955 1.00 0.00 N ATOM 553 NH2 ARG A 30 15.368 -4.467 4.510 1.00 0.00 N ATOM 0 H ARG A 30 12.604 0.813 0.970 1.00 0.00 H new ATOM 0 HA ARG A 30 15.076 -0.623 1.422 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.458 -0.962 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.811 -1.990 -0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.533 -1.824 2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.023 -2.317 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.894 -4.297 0.890 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.508 -3.642 0.698 1.00 0.00 H new ATOM 0 HE ARG A 30 13.497 -5.063 2.985 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.603 -2.374 2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.614 -2.529 3.517 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.798 -5.250 4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.160 -4.149 5.069 1.00 0.00 H new ATOM 567 N TRP A 31 14.447 1.155 -1.217 1.00 0.00 N ATOM 568 CA TRP A 31 14.963 1.789 -2.371 1.00 0.00 C ATOM 569 C TRP A 31 16.062 2.722 -1.927 1.00 0.00 C ATOM 570 O TRP A 31 17.133 2.776 -2.523 1.00 0.00 O ATOM 571 CB TRP A 31 13.825 2.536 -3.007 1.00 0.00 C ATOM 572 CG TRP A 31 13.605 2.078 -4.354 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.757 1.151 -4.746 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.303 2.504 -5.458 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.855 0.971 -6.094 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.821 1.817 -6.559 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.286 3.424 -5.584 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.312 2.030 -7.825 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.808 3.665 -6.841 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.314 2.965 -7.961 1.00 0.00 C ATOM 0 H TRP A 31 13.524 1.497 -0.949 1.00 0.00 H new ATOM 0 HA TRP A 31 15.377 1.087 -3.094 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.918 2.398 -2.418 1.00 0.00 H new ATOM 0 HB3 TRP A 31 14.042 3.604 -3.012 1.00 0.00 H new ATOM 0 HD1 TRP A 31 12.083 0.613 -4.096 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.305 0.321 -6.655 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.655 3.959 -4.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.929 1.487 -8.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.597 4.392 -6.966 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.727 3.165 -8.939 1.00 0.00 H new ATOM 591 N ARG A 32 15.796 3.405 -0.810 1.00 0.00 N ATOM 592 CA ARG A 32 16.750 4.290 -0.197 1.00 0.00 C ATOM 593 C ARG A 32 17.974 3.484 0.182 1.00 0.00 C ATOM 594 O ARG A 32 19.114 3.843 -0.095 1.00 0.00 O ATOM 595 CB ARG A 32 16.098 4.815 1.047 1.00 0.00 C ATOM 596 CG ARG A 32 14.858 5.638 0.765 1.00 0.00 C ATOM 597 CD ARG A 32 15.217 7.012 0.268 1.00 0.00 C ATOM 598 NE ARG A 32 15.665 7.897 1.343 1.00 0.00 N ATOM 599 CZ ARG A 32 16.939 8.059 1.697 1.00 0.00 C ATOM 600 NH1 ARG A 32 17.903 7.393 1.072 1.00 0.00 N ATOM 601 NH2 ARG A 32 17.251 8.891 2.680 1.00 0.00 N ATOM 0 H ARG A 32 14.906 3.349 -0.315 1.00 0.00 H new ATOM 0 HA ARG A 32 17.045 5.102 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.832 3.978 1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 32 16.815 5.425 1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 32 14.242 5.130 0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.260 5.722 1.672 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.004 6.930 -0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.351 7.454 -0.225 1.00 0.00 H new ATOM 0 HE ARG A 32 14.957 8.424 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 32 17.671 6.751 0.314 1.00 0.00 H new ATOM 0 HH12 ARG A 32 18.876 7.523 1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.516 9.406 3.165 1.00 0.00 H new ATOM 0 HH22 ARG A 32 18.226 9.016 2.952 1.00 0.00 H new ATOM 615 N LEU A 33 17.664 2.368 0.810 1.00 0.00 N ATOM 616 CA LEU A 33 18.601 1.392 1.271 1.00 0.00 C ATOM 617 C LEU A 33 19.328 0.770 0.116 1.00 0.00 C ATOM 618 O LEU A 33 20.534 0.530 0.147 1.00 0.00 O ATOM 619 CB LEU A 33 17.751 0.349 1.956 1.00 0.00 C ATOM 620 CG LEU A 33 17.382 0.654 3.392 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.067 -0.300 4.357 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.707 2.099 3.720 1.00 0.00 C ATOM 0 H LEU A 33 16.698 2.114 1.018 1.00 0.00 H new ATOM 0 HA LEU A 33 19.355 1.826 1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.833 0.219 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.282 -0.603 1.929 1.00 0.00 H new ATOM 0 HG LEU A 33 16.308 0.508 3.507 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.780 -0.052 5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.765 -1.323 4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.148 -0.210 4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.437 2.307 4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.774 2.272 3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.143 2.758 3.059 1.00 0.00 H new ATOM 634 N PHE A 34 18.553 0.538 -0.906 1.00 0.00 N ATOM 635 CA PHE A 34 19.047 -0.045 -2.132 1.00 0.00 C ATOM 636 C PHE A 34 19.838 0.976 -2.885 1.00 0.00 C ATOM 637 O PHE A 34 20.671 0.666 -3.735 1.00 0.00 O ATOM 638 CB PHE A 34 17.887 -0.545 -2.950 1.00 0.00 C ATOM 639 CG PHE A 34 17.730 -1.995 -2.809 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.957 -2.559 -1.585 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.392 -2.786 -3.876 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.852 -3.910 -1.410 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.276 -4.144 -3.719 1.00 0.00 C ATOM 644 CZ PHE A 34 17.508 -4.716 -2.480 1.00 0.00 C ATOM 0 H PHE A 34 17.555 0.747 -0.917 1.00 0.00 H new ATOM 0 HA PHE A 34 19.700 -0.889 -1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.972 -0.044 -2.634 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.042 -0.293 -3.999 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.222 -1.930 -0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.216 -2.339 -4.843 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.037 -4.347 -0.440 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.004 -4.765 -4.560 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.421 -5.785 -2.350 1.00 0.00 H new ATOM 654 N SER A 35 19.568 2.206 -2.525 1.00 0.00 N ATOM 655 CA SER A 35 20.266 3.341 -3.138 1.00 0.00 C ATOM 656 C SER A 35 21.465 3.755 -2.291 1.00 0.00 C ATOM 657 O SER A 35 22.465 4.245 -2.815 1.00 0.00 O ATOM 658 CB SER A 35 19.347 4.548 -3.358 1.00 0.00 C ATOM 659 OG SER A 35 19.436 5.015 -4.693 1.00 0.00 O ATOM 0 H SER A 35 18.878 2.460 -1.818 1.00 0.00 H new ATOM 0 HA SER A 35 20.607 3.005 -4.117 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.317 4.272 -3.133 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.620 5.348 -2.670 1.00 0.00 H new ATOM 0 HG SER A 35 18.840 5.784 -4.811 1.00 0.00 H new ATOM 665 N LYS A 36 21.362 3.554 -0.981 1.00 0.00 N ATOM 666 CA LYS A 36 22.450 3.911 -0.077 1.00 0.00 C ATOM 667 C LYS A 36 23.556 2.865 -0.118 1.00 0.00 C ATOM 668 O LYS A 36 24.717 3.153 0.174 1.00 0.00 O ATOM 669 CB LYS A 36 21.918 4.100 1.351 1.00 0.00 C ATOM 670 CG LYS A 36 21.997 2.861 2.240 1.00 0.00 C ATOM 671 CD LYS A 36 21.775 3.212 3.704 1.00 0.00 C ATOM 672 CE LYS A 36 20.476 3.979 3.908 1.00 0.00 C ATOM 673 NZ LYS A 36 20.695 5.452 3.913 1.00 0.00 N ATOM 0 H LYS A 36 20.544 3.150 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 36 22.878 4.857 -0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.477 4.906 1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.878 4.423 1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.250 2.135 1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.972 2.388 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.756 2.299 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.611 3.810 4.066 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.773 3.719 3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.020 3.677 4.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.370 5.848 4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.708 5.653 3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.160 5.885 3.134 1.00 0.00 H new ATOM 687 N HIS A 37 23.180 1.657 -0.495 1.00 0.00 N ATOM 688 CA HIS A 37 24.109 0.551 -0.593 1.00 0.00 C ATOM 689 C HIS A 37 25.016 0.735 -1.802 1.00 0.00 C ATOM 690 O HIS A 37 26.238 0.835 -1.676 1.00 0.00 O ATOM 691 CB HIS A 37 23.314 -0.761 -0.673 1.00 0.00 C ATOM 692 CG HIS A 37 23.641 -1.650 -1.829 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.118 -1.682 -3.069 1.00 0.00 N flip ATOM 694 CD2 HIS A 37 24.577 -2.659 -1.777 1.00 0.00 C flip ATOM 695 CE1 HIS A 37 23.737 -2.705 -3.747 1.00 0.00 C flip ATOM 696 NE2 HIS A 37 24.615 -3.277 -2.944 1.00 0.00 N flip ATOM 0 H HIS A 37 22.220 1.417 -0.742 1.00 0.00 H new ATOM 0 HA HIS A 37 24.748 0.516 0.289 1.00 0.00 H new ATOM 0 HB2 HIS A 37 23.478 -1.320 0.248 1.00 0.00 H new ATOM 0 HB3 HIS A 37 22.252 -0.518 -0.714 1.00 0.00 H new ATOM 0 HD2 HIS A 37 25.184 -2.906 -0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 37 23.538 -2.993 -4.769 1.00 0.00 H new ATOM 0 HE2 HIS A 37 25.220 -4.063 -3.184 1.00 0.00 H new ATOM 705 N GLU A 38 24.398 0.785 -2.965 1.00 0.00 N ATOM 706 CA GLU A 38 25.128 0.971 -4.214 1.00 0.00 C ATOM 707 C GLU A 38 25.104 2.435 -4.642 1.00 0.00 C ATOM 708 O GLU A 38 24.116 3.129 -4.323 1.00 0.00 O ATOM 709 CB GLU A 38 24.540 0.094 -5.324 1.00 0.00 C ATOM 710 CG GLU A 38 23.142 0.510 -5.760 1.00 0.00 C ATOM 711 CD GLU A 38 23.049 0.772 -7.250 1.00 0.00 C ATOM 712 OE1 GLU A 38 23.894 1.529 -7.773 1.00 0.00 O ATOM 713 OE2 GLU A 38 22.131 0.222 -7.894 1.00 0.00 O ATOM 714 OXT GLU A 38 26.076 2.877 -5.292 1.00 0.00 O ATOM 0 H GLU A 38 23.388 0.700 -3.077 1.00 0.00 H new ATOM 0 HA GLU A 38 26.162 0.673 -4.043 1.00 0.00 H new ATOM 0 HB2 GLU A 38 25.204 0.124 -6.188 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.511 -0.940 -4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.433 -0.272 -5.488 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.849 1.409 -5.218 1.00 0.00 H new TER 721 GLU A 38