USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 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 THR N :NH3+ 139:sc= -0.0157 (180deg=-0.151) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0127 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0566) USER MOD Single : A 10 GLN : amide:sc= -0.844 K(o=-0.84,f=-0.066) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -92:sc= 1.27 USER MOD Single : A 29 SER OG : rot 29:sc= 1.29 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -113:sc= 0.479 (180deg=-1.08) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -27.779 4.237 3.689 1.00 0.00 N ATOM 2 CA THR A 1 -26.333 4.010 3.511 1.00 0.00 C ATOM 3 C THR A 1 -25.948 2.623 4.010 1.00 0.00 C ATOM 4 O THR A 1 -26.504 2.120 4.988 1.00 0.00 O ATOM 5 CB THR A 1 -25.499 5.092 4.237 1.00 0.00 C ATOM 6 OG1 THR A 1 -24.099 4.868 4.025 1.00 0.00 O ATOM 7 CG2 THR A 1 -25.787 5.106 5.730 1.00 0.00 C ATOM 0 H1 THR A 1 -27.939 5.208 4.025 1.00 0.00 H new ATOM 0 H2 THR A 1 -28.266 4.100 2.780 1.00 0.00 H new ATOM 0 H3 THR A 1 -28.153 3.563 4.387 1.00 0.00 H new ATOM 0 HA THR A 1 -26.114 4.076 2.445 1.00 0.00 H new ATOM 0 HB THR A 1 -25.782 6.059 3.821 1.00 0.00 H new ATOM 0 HG1 THR A 1 -23.583 5.561 4.488 1.00 0.00 H new ATOM 0 HG21 THR A 1 -25.185 5.878 6.210 1.00 0.00 H new ATOM 0 HG22 THR A 1 -26.844 5.316 5.895 1.00 0.00 H new ATOM 0 HG23 THR A 1 -25.539 4.134 6.157 1.00 0.00 H new ATOM 17 N TRP A 2 -25.001 2.007 3.322 1.00 0.00 N ATOM 18 CA TRP A 2 -24.576 0.656 3.637 1.00 0.00 C ATOM 19 C TRP A 2 -23.315 0.684 4.488 1.00 0.00 C ATOM 20 O TRP A 2 -22.516 1.620 4.400 1.00 0.00 O ATOM 21 CB TRP A 2 -24.332 -0.130 2.345 1.00 0.00 C ATOM 22 CG TRP A 2 -25.588 -0.414 1.573 1.00 0.00 C ATOM 23 CD1 TRP A 2 -26.277 -1.590 1.543 1.00 0.00 C ATOM 24 CD2 TRP A 2 -26.304 0.491 0.722 1.00 0.00 C ATOM 25 NE1 TRP A 2 -27.375 -1.475 0.727 1.00 0.00 N ATOM 26 CE2 TRP A 2 -27.414 -0.208 0.211 1.00 0.00 C ATOM 27 CE3 TRP A 2 -26.114 1.822 0.340 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -28.329 0.382 -0.656 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -27.024 2.405 -0.520 1.00 0.00 C ATOM 30 CH2 TRP A 2 -28.118 1.686 -1.011 1.00 0.00 C ATOM 0 H TRP A 2 -24.508 2.428 2.534 1.00 0.00 H new ATOM 0 HA TRP A 2 -25.364 0.161 4.205 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -23.644 0.431 1.712 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -23.843 -1.073 2.589 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -25.999 -2.483 2.083 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -28.052 -2.214 0.536 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -25.270 2.385 0.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -29.176 -0.170 -1.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -26.888 3.434 -0.818 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -28.810 2.170 -1.684 1.00 0.00 H new ATOM 41 N SER A 3 -23.144 -0.339 5.310 1.00 0.00 N ATOM 42 CA SER A 3 -21.999 -0.425 6.202 1.00 0.00 C ATOM 43 C SER A 3 -20.755 -0.892 5.445 1.00 0.00 C ATOM 44 O SER A 3 -20.253 -1.997 5.667 1.00 0.00 O ATOM 45 CB SER A 3 -22.311 -1.383 7.353 1.00 0.00 C ATOM 46 OG SER A 3 -23.538 -1.040 7.981 1.00 0.00 O ATOM 0 H SER A 3 -23.789 -1.127 5.378 1.00 0.00 H new ATOM 0 HA SER A 3 -21.797 0.567 6.607 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.364 -2.405 6.977 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.503 -1.354 8.084 1.00 0.00 H new ATOM 0 HG SER A 3 -23.718 -1.667 8.712 1.00 0.00 H new ATOM 52 N GLY A 4 -20.272 -0.050 4.545 1.00 0.00 N ATOM 53 CA GLY A 4 -19.088 -0.376 3.776 1.00 0.00 C ATOM 54 C GLY A 4 -18.968 0.479 2.535 1.00 0.00 C ATOM 55 O GLY A 4 -18.574 -0.003 1.473 1.00 0.00 O ATOM 0 H GLY A 4 -20.681 0.860 4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.203 -0.240 4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.119 -1.428 3.491 1.00 0.00 H new ATOM 59 N THR A 5 -19.312 1.752 2.671 1.00 0.00 N ATOM 60 CA THR A 5 -19.272 2.685 1.558 1.00 0.00 C ATOM 61 C THR A 5 -17.962 3.468 1.556 1.00 0.00 C ATOM 62 O THR A 5 -17.214 3.458 0.577 1.00 0.00 O ATOM 63 CB THR A 5 -20.459 3.659 1.630 1.00 0.00 C ATOM 64 OG1 THR A 5 -20.533 4.241 2.939 1.00 0.00 O ATOM 65 CG2 THR A 5 -21.767 2.947 1.315 1.00 0.00 C ATOM 0 H THR A 5 -19.624 2.163 3.551 1.00 0.00 H new ATOM 0 HA THR A 5 -19.339 2.111 0.634 1.00 0.00 H new ATOM 0 HB THR A 5 -20.303 4.442 0.888 1.00 0.00 H new ATOM 0 HG1 THR A 5 -21.290 4.862 2.979 1.00 0.00 H new ATOM 0 HG21 THR A 5 -22.591 3.658 1.373 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.720 2.527 0.310 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.928 2.146 2.036 1.00 0.00 H new ATOM 73 N LYS A 6 -17.681 4.135 2.668 1.00 0.00 N ATOM 74 CA LYS A 6 -16.442 4.882 2.824 1.00 0.00 C ATOM 75 C LYS A 6 -15.276 3.922 2.983 1.00 0.00 C ATOM 76 O LYS A 6 -14.145 4.216 2.585 1.00 0.00 O ATOM 77 CB LYS A 6 -16.521 5.805 4.040 1.00 0.00 C ATOM 78 CG LYS A 6 -17.640 6.832 3.959 1.00 0.00 C ATOM 79 CD LYS A 6 -17.670 7.731 5.186 1.00 0.00 C ATOM 80 CE LYS A 6 -17.980 6.947 6.452 1.00 0.00 C ATOM 81 NZ LYS A 6 -18.029 7.823 7.650 1.00 0.00 N ATOM 0 H LYS A 6 -18.299 4.173 3.479 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.290 5.491 1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -16.660 5.200 4.936 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -15.570 6.326 4.152 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.510 7.441 3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.597 6.320 3.860 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.707 8.231 5.294 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -18.420 8.510 5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -18.936 6.436 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.222 6.177 6.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.243 7.250 8.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -17.109 8.292 7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -18.770 8.542 7.524 1.00 0.00 H new ATOM 95 N LYS A 7 -15.567 2.762 3.557 1.00 0.00 N ATOM 96 CA LYS A 7 -14.556 1.738 3.769 1.00 0.00 C ATOM 97 C LYS A 7 -14.245 0.993 2.478 1.00 0.00 C ATOM 98 O LYS A 7 -13.336 0.170 2.436 1.00 0.00 O ATOM 99 CB LYS A 7 -15.001 0.750 4.848 1.00 0.00 C ATOM 100 CG LYS A 7 -14.957 1.314 6.260 1.00 0.00 C ATOM 101 CD LYS A 7 -13.550 1.755 6.639 1.00 0.00 C ATOM 102 CE LYS A 7 -13.447 2.105 8.115 1.00 0.00 C ATOM 103 NZ LYS A 7 -14.393 3.182 8.505 1.00 0.00 N ATOM 0 H LYS A 7 -16.499 2.507 3.885 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.648 2.239 4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -16.018 0.423 4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -14.365 -0.134 4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -15.638 2.161 6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.306 0.560 6.966 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.844 0.959 6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.266 2.620 6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.646 1.215 8.712 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.428 2.419 8.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.195 3.481 9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.279 3.993 7.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.368 2.827 8.443 1.00 0.00 H new ATOM 117 N ARG A 8 -14.995 1.285 1.424 1.00 0.00 N ATOM 118 CA ARG A 8 -14.755 0.665 0.130 1.00 0.00 C ATOM 119 C ARG A 8 -13.406 1.119 -0.406 1.00 0.00 C ATOM 120 O ARG A 8 -12.550 0.306 -0.756 1.00 0.00 O ATOM 121 CB ARG A 8 -15.861 1.041 -0.853 1.00 0.00 C ATOM 122 CG ARG A 8 -15.902 0.171 -2.100 1.00 0.00 C ATOM 123 CD ARG A 8 -16.107 -1.294 -1.744 1.00 0.00 C ATOM 124 NE ARG A 8 -17.271 -1.492 -0.879 1.00 0.00 N ATOM 125 CZ ARG A 8 -17.770 -2.683 -0.555 1.00 0.00 C ATOM 126 NH1 ARG A 8 -17.242 -3.793 -1.062 1.00 0.00 N ATOM 127 NH2 ARG A 8 -18.805 -2.761 0.270 1.00 0.00 N ATOM 0 H ARG A 8 -15.772 1.945 1.440 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.752 -0.418 0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -16.823 0.975 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.729 2.081 -1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -16.708 0.505 -2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -14.972 0.286 -2.657 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -16.232 -1.875 -2.658 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.216 -1.674 -1.244 1.00 0.00 H new ATOM 0 HE ARG A 8 -17.730 -0.664 -0.500 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -16.450 -3.735 -1.703 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -17.628 -4.703 -0.810 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -19.216 -1.910 0.654 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -19.190 -3.672 0.520 1.00 0.00 H new ATOM 141 N ALA A 9 -13.220 2.429 -0.438 1.00 0.00 N ATOM 142 CA ALA A 9 -11.954 3.016 -0.856 1.00 0.00 C ATOM 143 C ALA A 9 -10.850 2.676 0.140 1.00 0.00 C ATOM 144 O ALA A 9 -9.692 2.509 -0.234 1.00 0.00 O ATOM 145 CB ALA A 9 -12.093 4.523 -1.006 1.00 0.00 C ATOM 0 H ALA A 9 -13.933 3.110 -0.178 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.682 2.596 -1.824 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.139 4.947 -1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.852 4.746 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.388 4.958 -0.051 1.00 0.00 H new ATOM 151 N GLN A 10 -11.227 2.549 1.410 1.00 0.00 N ATOM 152 CA GLN A 10 -10.277 2.211 2.465 1.00 0.00 C ATOM 153 C GLN A 10 -9.794 0.773 2.325 1.00 0.00 C ATOM 154 O GLN A 10 -8.701 0.430 2.771 1.00 0.00 O ATOM 155 CB GLN A 10 -10.906 2.416 3.842 1.00 0.00 C ATOM 156 CG GLN A 10 -11.241 3.866 4.148 1.00 0.00 C ATOM 157 CD GLN A 10 -10.006 4.738 4.243 1.00 0.00 C ATOM 158 OE1 GLN A 10 -9.429 4.903 5.318 1.00 0.00 O ATOM 159 NE2 GLN A 10 -9.584 5.295 3.122 1.00 0.00 N ATOM 0 H GLN A 10 -12.186 2.676 1.733 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.419 2.876 2.365 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.816 1.820 3.909 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.223 2.041 4.604 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -11.898 4.256 3.371 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.792 3.918 5.087 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.090 5.134 2.251 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.753 5.886 3.128 1.00 0.00 H new ATOM 168 N ARG A 11 -10.614 -0.065 1.708 1.00 0.00 N ATOM 169 CA ARG A 11 -10.240 -1.437 1.443 1.00 0.00 C ATOM 170 C ARG A 11 -9.140 -1.475 0.395 1.00 0.00 C ATOM 171 O ARG A 11 -8.126 -2.151 0.566 1.00 0.00 O ATOM 172 CB ARG A 11 -11.467 -2.230 0.986 1.00 0.00 C ATOM 173 CG ARG A 11 -11.145 -3.335 0.002 1.00 0.00 C ATOM 174 CD ARG A 11 -12.357 -4.208 -0.281 1.00 0.00 C ATOM 175 NE ARG A 11 -12.930 -4.774 0.940 1.00 0.00 N ATOM 176 CZ ARG A 11 -14.012 -5.550 0.968 1.00 0.00 C ATOM 177 NH1 ARG A 11 -14.616 -5.900 -0.162 1.00 0.00 N ATOM 178 NH2 ARG A 11 -14.487 -5.980 2.128 1.00 0.00 N ATOM 0 H ARG A 11 -11.547 0.188 1.382 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.859 -1.896 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.954 -2.664 1.859 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.182 -1.545 0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.785 -2.899 -0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.338 -3.951 0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.115 -3.618 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.071 -5.016 -0.954 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.472 -4.561 1.826 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.251 -5.574 -1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.444 -6.495 -0.135 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.024 -5.717 2.998 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.316 -6.574 2.151 1.00 0.00 H new ATOM 192 N ILE A 12 -9.337 -0.719 -0.674 1.00 0.00 N ATOM 193 CA ILE A 12 -8.350 -0.637 -1.733 1.00 0.00 C ATOM 194 C ILE A 12 -7.087 0.043 -1.208 1.00 0.00 C ATOM 195 O ILE A 12 -5.969 -0.305 -1.594 1.00 0.00 O ATOM 196 CB ILE A 12 -8.897 0.141 -2.950 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.222 -0.470 -3.415 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.882 0.137 -4.086 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.881 0.289 -4.547 1.00 0.00 C ATOM 0 H ILE A 12 -10.172 -0.154 -0.829 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.114 -1.650 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.074 1.174 -2.652 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.046 -1.498 -3.733 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.909 -0.511 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.284 0.690 -4.935 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.958 0.609 -3.750 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.676 -0.890 -4.386 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.814 -0.204 -4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.090 1.310 -4.227 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.214 0.308 -5.409 1.00 0.00 H new ATOM 211 N LEU A 13 -7.287 1.001 -0.302 1.00 0.00 N ATOM 212 CA LEU A 13 -6.194 1.731 0.325 1.00 0.00 C ATOM 213 C LEU A 13 -5.199 0.786 0.990 1.00 0.00 C ATOM 214 O LEU A 13 -3.999 1.033 0.957 1.00 0.00 O ATOM 215 CB LEU A 13 -6.734 2.723 1.360 1.00 0.00 C ATOM 216 CG LEU A 13 -5.668 3.547 2.091 1.00 0.00 C ATOM 217 CD1 LEU A 13 -4.946 4.473 1.125 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.293 4.341 3.225 1.00 0.00 C ATOM 0 H LEU A 13 -8.212 1.290 0.015 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.674 2.278 -0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.420 3.407 0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.315 2.172 2.100 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.936 2.859 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.194 5.048 1.665 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.461 3.882 0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.664 5.154 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.521 4.920 3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.048 5.017 2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.759 3.657 3.934 1.00 0.00 H new ATOM 230 N ILE A 14 -5.701 -0.290 1.589 1.00 0.00 N ATOM 231 CA ILE A 14 -4.842 -1.291 2.215 1.00 0.00 C ATOM 232 C ILE A 14 -3.840 -1.843 1.205 1.00 0.00 C ATOM 233 O ILE A 14 -2.641 -1.922 1.474 1.00 0.00 O ATOM 234 CB ILE A 14 -5.678 -2.453 2.791 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.714 -1.915 3.782 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.779 -3.487 3.457 1.00 0.00 C ATOM 237 CD1 ILE A 14 -6.112 -1.240 4.997 1.00 0.00 C ATOM 0 H ILE A 14 -6.699 -0.491 1.654 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.305 -0.804 3.029 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.203 -2.944 1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.360 -1.204 3.267 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.347 -2.738 4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.390 -4.297 3.856 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.079 -3.887 2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.224 -3.017 4.269 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.910 -0.887 5.650 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.490 -1.953 5.538 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.502 -0.394 4.679 1.00 0.00 H new ATOM 249 N PHE A 15 -4.343 -2.188 0.030 1.00 0.00 N ATOM 250 CA PHE A 15 -3.513 -2.737 -1.033 1.00 0.00 C ATOM 251 C PHE A 15 -2.575 -1.671 -1.588 1.00 0.00 C ATOM 252 O PHE A 15 -1.424 -1.955 -1.922 1.00 0.00 O ATOM 253 CB PHE A 15 -4.394 -3.302 -2.145 1.00 0.00 C ATOM 254 CG PHE A 15 -5.253 -4.450 -1.697 1.00 0.00 C ATOM 255 CD1 PHE A 15 -4.766 -5.745 -1.718 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.545 -4.232 -1.247 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.552 -6.803 -1.303 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.337 -5.285 -0.831 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.838 -6.572 -0.856 1.00 0.00 C ATOM 0 H PHE A 15 -5.329 -2.097 -0.213 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.906 -3.543 -0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.033 -2.508 -2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.761 -3.631 -2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.760 -5.931 -2.063 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.938 -3.226 -1.221 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.161 -7.809 -1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.344 -5.102 -0.487 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.452 -7.397 -0.526 1.00 0.00 H new ATOM 269 N LEU A 16 -3.079 -0.448 -1.685 1.00 0.00 N ATOM 270 CA LEU A 16 -2.272 0.684 -2.125 1.00 0.00 C ATOM 271 C LEU A 16 -1.144 0.935 -1.138 1.00 0.00 C ATOM 272 O LEU A 16 0.004 1.112 -1.529 1.00 0.00 O ATOM 273 CB LEU A 16 -3.130 1.946 -2.249 1.00 0.00 C ATOM 274 CG LEU A 16 -4.380 1.799 -3.112 1.00 0.00 C ATOM 275 CD1 LEU A 16 -5.150 3.109 -3.165 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.014 1.336 -4.513 1.00 0.00 C ATOM 0 H LEU A 16 -4.047 -0.213 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.854 0.445 -3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.432 2.260 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.515 2.745 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.021 1.042 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.038 2.984 -3.785 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.449 3.397 -2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.516 3.887 -3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.919 1.238 -5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.350 2.066 -4.976 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.509 0.372 -4.457 1.00 0.00 H new ATOM 288 N LEU A 17 -1.490 0.935 0.141 1.00 0.00 N ATOM 289 CA LEU A 17 -0.522 1.121 1.215 1.00 0.00 C ATOM 290 C LEU A 17 0.621 0.124 1.096 1.00 0.00 C ATOM 291 O LEU A 17 1.790 0.511 1.051 1.00 0.00 O ATOM 292 CB LEU A 17 -1.219 0.959 2.567 1.00 0.00 C ATOM 293 CG LEU A 17 -0.302 0.992 3.790 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.384 2.344 3.915 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.096 0.669 5.045 1.00 0.00 C ATOM 0 H LEU A 17 -2.449 0.806 0.465 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.106 2.125 1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.961 1.750 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.760 0.013 2.566 1.00 0.00 H new ATOM 0 HG LEU A 17 0.473 0.236 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.031 2.344 4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.982 2.533 3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.369 3.126 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.434 0.695 5.911 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.890 1.405 5.173 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.534 -0.325 4.953 1.00 0.00 H new ATOM 307 N GLU A 18 0.271 -1.156 1.032 1.00 0.00 N ATOM 308 CA GLU A 18 1.255 -2.221 0.891 1.00 0.00 C ATOM 309 C GLU A 18 2.133 -2.001 -0.340 1.00 0.00 C ATOM 310 O GLU A 18 3.336 -2.252 -0.307 1.00 0.00 O ATOM 311 CB GLU A 18 0.560 -3.580 0.795 1.00 0.00 C ATOM 312 CG GLU A 18 -0.216 -3.965 2.043 1.00 0.00 C ATOM 313 CD GLU A 18 0.658 -4.033 3.278 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.711 -4.705 3.234 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.295 -3.424 4.304 1.00 0.00 O ATOM 0 H GLU A 18 -0.695 -1.482 1.076 1.00 0.00 H new ATOM 0 HA GLU A 18 1.892 -2.205 1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.122 -3.569 -0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.309 -4.346 0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.014 -3.241 2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.691 -4.933 1.886 1.00 0.00 H new ATOM 322 N PHE A 19 1.522 -1.537 -1.423 1.00 0.00 N ATOM 323 CA PHE A 19 2.250 -1.257 -2.654 1.00 0.00 C ATOM 324 C PHE A 19 3.200 -0.076 -2.461 1.00 0.00 C ATOM 325 O PHE A 19 4.376 -0.148 -2.823 1.00 0.00 O ATOM 326 CB PHE A 19 1.269 -0.965 -3.794 1.00 0.00 C ATOM 327 CG PHE A 19 1.934 -0.705 -5.117 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.433 -1.754 -5.872 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.066 0.586 -5.599 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.048 -1.520 -7.085 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.681 0.828 -6.810 1.00 0.00 C ATOM 332 CZ PHE A 19 3.174 -0.227 -7.555 1.00 0.00 C ATOM 0 H PHE A 19 0.521 -1.346 -1.474 1.00 0.00 H new ATOM 0 HA PHE A 19 2.840 -2.136 -2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.588 -1.810 -3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.663 -0.099 -3.526 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.340 -2.766 -5.507 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.683 1.413 -5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.430 -2.346 -7.666 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.777 1.840 -7.175 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.657 -0.041 -8.503 1.00 0.00 H new ATOM 342 N LEU A 20 2.678 0.994 -1.876 1.00 0.00 N ATOM 343 CA LEU A 20 3.440 2.215 -1.650 1.00 0.00 C ATOM 344 C LEU A 20 4.671 1.970 -0.783 1.00 0.00 C ATOM 345 O LEU A 20 5.777 2.344 -1.161 1.00 0.00 O ATOM 346 CB LEU A 20 2.547 3.273 -0.999 1.00 0.00 C ATOM 347 CG LEU A 20 1.838 4.238 -1.960 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.209 3.499 -3.133 1.00 0.00 C ATOM 349 CD2 LEU A 20 0.776 5.020 -1.210 1.00 0.00 C ATOM 0 H LEU A 20 1.714 1.040 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 20 3.787 2.570 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.790 2.764 -0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.155 3.859 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 20 2.584 4.924 -2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.716 4.214 -3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.984 2.969 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.476 2.783 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.275 5.704 -1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.046 4.330 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.243 5.590 -0.406 1.00 0.00 H new ATOM 361 N LEU A 21 4.487 1.330 0.367 1.00 0.00 N ATOM 362 CA LEU A 21 5.600 1.108 1.290 1.00 0.00 C ATOM 363 C LEU A 21 6.630 0.155 0.692 1.00 0.00 C ATOM 364 O LEU A 21 7.830 0.305 0.912 1.00 0.00 O ATOM 365 CB LEU A 21 5.097 0.607 2.655 1.00 0.00 C ATOM 366 CG LEU A 21 4.208 -0.639 2.638 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.038 -1.915 2.628 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.267 -0.631 3.828 1.00 0.00 C ATOM 0 H LEU A 21 3.591 0.959 0.682 1.00 0.00 H new ATOM 0 HA LEU A 21 6.095 2.066 1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.963 0.400 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.543 1.415 3.132 1.00 0.00 H new ATOM 0 HG LEU A 21 3.620 -0.617 1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.375 -2.780 2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.671 -1.930 1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.663 -1.949 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.641 -1.523 3.803 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.847 -0.621 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.636 0.257 3.787 1.00 0.00 H new ATOM 380 N ASP A 22 6.157 -0.802 -0.095 1.00 0.00 N ATOM 381 CA ASP A 22 7.031 -1.778 -0.734 1.00 0.00 C ATOM 382 C ASP A 22 7.844 -1.111 -1.841 1.00 0.00 C ATOM 383 O ASP A 22 8.992 -1.478 -2.105 1.00 0.00 O ATOM 384 CB ASP A 22 6.192 -2.927 -1.298 1.00 0.00 C ATOM 385 CG ASP A 22 7.021 -4.021 -1.935 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.386 -3.880 -3.117 1.00 0.00 O ATOM 387 OD2 ASP A 22 7.287 -5.043 -1.263 1.00 0.00 O ATOM 0 H ASP A 22 5.167 -0.924 -0.307 1.00 0.00 H new ATOM 0 HA ASP A 22 7.725 -2.179 0.005 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.592 -3.357 -0.496 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.497 -2.530 -2.038 1.00 0.00 H new ATOM 392 N PHE A 23 7.241 -0.114 -2.470 1.00 0.00 N ATOM 393 CA PHE A 23 7.885 0.633 -3.539 1.00 0.00 C ATOM 394 C PHE A 23 8.821 1.697 -2.962 1.00 0.00 C ATOM 395 O PHE A 23 9.948 1.867 -3.427 1.00 0.00 O ATOM 396 CB PHE A 23 6.815 1.283 -4.424 1.00 0.00 C ATOM 397 CG PHE A 23 7.352 1.965 -5.651 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.620 1.238 -6.799 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.582 3.331 -5.658 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.109 1.861 -7.932 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.069 3.959 -6.787 1.00 0.00 C ATOM 402 CZ PHE A 23 8.334 3.224 -7.926 1.00 0.00 C ATOM 0 H PHE A 23 6.294 0.199 -2.255 1.00 0.00 H new ATOM 0 HA PHE A 23 8.482 -0.051 -4.143 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.102 0.518 -4.731 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.264 2.012 -3.830 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.445 0.172 -6.809 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.378 3.911 -4.770 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.315 1.283 -8.821 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.243 5.025 -6.780 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.716 3.714 -8.810 1.00 0.00 H new ATOM 412 N CYS A 24 8.343 2.397 -1.937 1.00 0.00 N ATOM 413 CA CYS A 24 9.089 3.490 -1.318 1.00 0.00 C ATOM 414 C CYS A 24 10.363 2.989 -0.641 1.00 0.00 C ATOM 415 O CYS A 24 11.402 3.649 -0.694 1.00 0.00 O ATOM 416 CB CYS A 24 8.206 4.220 -0.300 1.00 0.00 C ATOM 417 SG CYS A 24 9.005 5.627 0.507 1.00 0.00 S ATOM 0 H CYS A 24 7.432 2.224 -1.513 1.00 0.00 H new ATOM 0 HA CYS A 24 9.381 4.183 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.304 4.569 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.890 3.510 0.464 1.00 0.00 H new ATOM 0 HG CYS A 24 8.176 6.175 1.345 1.00 0.00 H new ATOM 423 N THR A 25 10.290 1.827 -0.008 1.00 0.00 N ATOM 424 CA THR A 25 11.450 1.267 0.670 1.00 0.00 C ATOM 425 C THR A 25 12.554 0.921 -0.325 1.00 0.00 C ATOM 426 O THR A 25 13.738 1.091 -0.039 1.00 0.00 O ATOM 427 CB THR A 25 11.077 0.018 1.492 1.00 0.00 C ATOM 428 OG1 THR A 25 10.246 -0.854 0.714 1.00 0.00 O ATOM 429 CG2 THR A 25 10.354 0.407 2.773 1.00 0.00 C ATOM 0 H THR A 25 9.446 1.257 0.050 1.00 0.00 H new ATOM 0 HA THR A 25 11.819 2.031 1.354 1.00 0.00 H new ATOM 0 HB THR A 25 11.998 -0.501 1.757 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.304 -0.646 0.885 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.101 -0.492 3.336 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.001 1.043 3.377 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.441 0.949 2.525 1.00 0.00 H new ATOM 437 N GLY A 26 12.161 0.471 -1.509 1.00 0.00 N ATOM 438 CA GLY A 26 13.134 0.103 -2.515 1.00 0.00 C ATOM 439 C GLY A 26 13.419 1.226 -3.490 1.00 0.00 C ATOM 440 O GLY A 26 13.861 0.984 -4.612 1.00 0.00 O ATOM 0 H GLY A 26 11.187 0.355 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.062 -0.193 -2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 26 12.772 -0.766 -3.064 1.00 0.00 H new ATOM 444 N GLU A 27 13.154 2.455 -3.066 1.00 0.00 N ATOM 445 CA GLU A 27 13.487 3.628 -3.866 1.00 0.00 C ATOM 446 C GLU A 27 14.999 3.792 -3.960 1.00 0.00 C ATOM 447 O GLU A 27 15.576 3.740 -5.045 1.00 0.00 O ATOM 448 CB GLU A 27 12.857 4.881 -3.255 1.00 0.00 C ATOM 449 CG GLU A 27 11.390 5.069 -3.602 1.00 0.00 C ATOM 450 CD GLU A 27 11.192 5.708 -4.958 1.00 0.00 C ATOM 451 OE1 GLU A 27 11.261 4.996 -5.978 1.00 0.00 O ATOM 452 OE2 GLU A 27 10.976 6.937 -5.007 1.00 0.00 O ATOM 0 H GLU A 27 12.709 2.666 -2.173 1.00 0.00 H new ATOM 0 HA GLU A 27 13.088 3.489 -4.871 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.960 4.835 -2.171 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.414 5.756 -3.591 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.889 4.101 -3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.916 5.688 -2.840 1.00 0.00 H new ATOM 459 N ASP A 28 15.632 3.986 -2.815 1.00 0.00 N ATOM 460 CA ASP A 28 17.076 4.171 -2.762 1.00 0.00 C ATOM 461 C ASP A 28 17.672 3.453 -1.548 1.00 0.00 C ATOM 462 O ASP A 28 18.893 3.350 -1.402 1.00 0.00 O ATOM 463 CB ASP A 28 17.393 5.672 -2.711 1.00 0.00 C ATOM 464 CG ASP A 28 18.877 5.973 -2.675 1.00 0.00 C ATOM 465 OD1 ASP A 28 19.548 5.826 -3.718 1.00 0.00 O ATOM 466 OD2 ASP A 28 19.377 6.382 -1.605 1.00 0.00 O ATOM 0 H ASP A 28 15.169 4.020 -1.907 1.00 0.00 H new ATOM 0 HA ASP A 28 17.524 3.738 -3.657 1.00 0.00 H new ATOM 0 HB2 ASP A 28 16.952 6.159 -3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 28 16.920 6.106 -1.830 1.00 0.00 H new ATOM 471 N SER A 29 16.808 2.920 -0.695 1.00 0.00 N ATOM 472 CA SER A 29 17.248 2.309 0.549 1.00 0.00 C ATOM 473 C SER A 29 17.110 0.792 0.502 1.00 0.00 C ATOM 474 O SER A 29 16.637 0.247 -0.495 1.00 0.00 O ATOM 475 CB SER A 29 16.442 2.882 1.712 1.00 0.00 C ATOM 476 OG SER A 29 15.051 2.861 1.434 1.00 0.00 O ATOM 0 H SER A 29 15.799 2.899 -0.843 1.00 0.00 H new ATOM 0 HA SER A 29 18.304 2.538 0.692 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.643 2.306 2.615 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.760 3.906 1.909 1.00 0.00 H new ATOM 0 HG SER A 29 14.851 2.121 0.823 1.00 0.00 H new ATOM 482 N VAL A 30 17.530 0.139 1.594 1.00 0.00 N ATOM 483 CA VAL A 30 17.478 -1.322 1.752 1.00 0.00 C ATOM 484 C VAL A 30 17.880 -2.065 0.468 1.00 0.00 C ATOM 485 O VAL A 30 17.039 -2.529 -0.307 1.00 0.00 O ATOM 486 CB VAL A 30 16.104 -1.818 2.306 1.00 0.00 C ATOM 487 CG1 VAL A 30 14.935 -1.474 1.393 1.00 0.00 C ATOM 488 CG2 VAL A 30 16.143 -3.316 2.580 1.00 0.00 C ATOM 0 H VAL A 30 17.922 0.618 2.405 1.00 0.00 H new ATOM 0 HA VAL A 30 18.225 -1.569 2.506 1.00 0.00 H new ATOM 0 HB VAL A 30 15.938 -1.286 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.009 -1.845 1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.872 -0.392 1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 30 15.086 -1.938 0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.176 -3.641 2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 30 16.363 -3.849 1.655 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.918 -3.531 3.316 1.00 0.00 H new ATOM 498 N ASP A 31 19.190 -2.153 0.248 1.00 0.00 N ATOM 499 CA ASP A 31 19.741 -2.863 -0.905 1.00 0.00 C ATOM 500 C ASP A 31 19.224 -4.291 -0.949 1.00 0.00 C ATOM 501 O ASP A 31 19.337 -5.028 0.030 1.00 0.00 O ATOM 502 CB ASP A 31 21.273 -2.884 -0.854 1.00 0.00 C ATOM 503 CG ASP A 31 21.903 -1.564 -1.247 1.00 0.00 C ATOM 504 OD1 ASP A 31 21.826 -0.600 -0.456 1.00 0.00 O ATOM 505 OD2 ASP A 31 22.484 -1.479 -2.349 1.00 0.00 O ATOM 0 H ASP A 31 19.895 -1.738 0.858 1.00 0.00 H new ATOM 0 HA ASP A 31 19.422 -2.333 -1.803 1.00 0.00 H new ATOM 0 HB2 ASP A 31 21.593 -3.145 0.155 1.00 0.00 H new ATOM 0 HB3 ASP A 31 21.641 -3.666 -1.518 1.00 0.00 H new ATOM 510 N GLY A 32 18.642 -4.668 -2.073 1.00 0.00 N ATOM 511 CA GLY A 32 18.132 -6.014 -2.226 1.00 0.00 C ATOM 512 C GLY A 32 19.082 -6.887 -3.008 1.00 0.00 C ATOM 513 O GLY A 32 19.393 -8.007 -2.601 1.00 0.00 O ATOM 0 H GLY A 32 18.512 -4.065 -2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.961 -6.452 -1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.167 -5.982 -2.732 1.00 0.00 H new ATOM 517 N LYS A 33 19.559 -6.362 -4.124 1.00 0.00 N ATOM 518 CA LYS A 33 20.481 -7.093 -4.975 1.00 0.00 C ATOM 519 C LYS A 33 21.906 -6.888 -4.482 1.00 0.00 C ATOM 520 O LYS A 33 22.707 -7.819 -4.451 1.00 0.00 O ATOM 521 CB LYS A 33 20.345 -6.630 -6.429 1.00 0.00 C ATOM 522 CG LYS A 33 18.912 -6.653 -6.943 1.00 0.00 C ATOM 523 CD LYS A 33 18.287 -8.029 -6.792 1.00 0.00 C ATOM 524 CE LYS A 33 16.841 -8.046 -7.256 1.00 0.00 C ATOM 525 NZ LYS A 33 16.227 -9.389 -7.098 1.00 0.00 N ATOM 0 H LYS A 33 19.322 -5.429 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 33 20.241 -8.155 -4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 33 20.738 -5.617 -6.518 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.960 -7.267 -7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.317 -5.920 -6.397 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.896 -6.359 -7.992 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.862 -8.754 -7.368 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.337 -8.338 -5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.268 -7.315 -6.686 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.791 -7.744 -8.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 15.240 -9.360 -7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.759 -10.082 -7.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.251 -9.666 -6.096 1.00 0.00 H new ATOM 539 N LYS A 34 22.205 -5.662 -4.070 1.00 0.00 N ATOM 540 CA LYS A 34 23.512 -5.330 -3.524 1.00 0.00 C ATOM 541 C LYS A 34 23.518 -5.519 -2.011 1.00 0.00 C ATOM 542 O LYS A 34 24.111 -4.732 -1.272 1.00 0.00 O ATOM 543 CB LYS A 34 23.879 -3.887 -3.878 1.00 0.00 C ATOM 544 CG LYS A 34 24.010 -3.637 -5.370 1.00 0.00 C ATOM 545 CD LYS A 34 24.232 -2.161 -5.690 1.00 0.00 C ATOM 546 CE LYS A 34 25.442 -1.585 -4.964 1.00 0.00 C ATOM 547 NZ LYS A 34 25.088 -1.028 -3.628 1.00 0.00 N ATOM 0 H LYS A 34 21.554 -4.878 -4.105 1.00 0.00 H new ATOM 0 HA LYS A 34 24.253 -5.999 -3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 34 23.119 -3.219 -3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 34 24.821 -3.632 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 34 24.842 -4.221 -5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 34 23.109 -3.985 -5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 34 24.366 -2.041 -6.765 1.00 0.00 H new ATOM 0 HD3 LYS A 34 23.343 -1.594 -5.414 1.00 0.00 H new ATOM 0 HE2 LYS A 34 26.195 -2.364 -4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 34 25.890 -0.801 -5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 25.215 0.004 -3.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 24.096 -1.253 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 25.706 -1.446 -2.903 1.00 0.00 H new ATOM 561 N ARG A 35 22.840 -6.562 -1.558 1.00 0.00 N ATOM 562 CA ARG A 35 22.736 -6.855 -0.141 1.00 0.00 C ATOM 563 C ARG A 35 23.783 -7.881 0.260 1.00 0.00 C ATOM 564 O ARG A 35 23.661 -9.065 -0.061 1.00 0.00 O ATOM 565 CB ARG A 35 21.340 -7.377 0.194 1.00 0.00 C ATOM 566 CG ARG A 35 21.114 -7.616 1.679 1.00 0.00 C ATOM 567 CD ARG A 35 19.715 -8.144 1.949 1.00 0.00 C ATOM 568 NE ARG A 35 18.685 -7.228 1.463 1.00 0.00 N ATOM 569 CZ ARG A 35 17.382 -7.391 1.670 1.00 0.00 C ATOM 570 NH1 ARG A 35 16.941 -8.434 2.364 1.00 0.00 N ATOM 571 NH2 ARG A 35 16.520 -6.510 1.180 1.00 0.00 N ATOM 0 H ARG A 35 22.350 -7.224 -2.160 1.00 0.00 H new ATOM 0 HA ARG A 35 22.909 -5.935 0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 35 20.599 -6.663 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 35 21.172 -8.310 -0.344 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.851 -8.328 2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 35 21.265 -6.685 2.226 1.00 0.00 H new ATOM 0 HD2 ARG A 35 19.594 -9.115 1.468 1.00 0.00 H new ATOM 0 HD3 ARG A 35 19.586 -8.300 3.020 1.00 0.00 H new ATOM 0 HE ARG A 35 18.985 -6.411 0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.603 -9.113 2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.941 -8.556 2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 35 16.857 -5.709 0.646 1.00 0.00 H new ATOM 0 HH22 ARG A 35 15.520 -6.633 1.338 1.00 0.00 H new ATOM 585 N GLN A 36 24.808 -7.419 0.953 1.00 0.00 N ATOM 586 CA GLN A 36 25.875 -8.288 1.406 1.00 0.00 C ATOM 587 C GLN A 36 26.459 -7.752 2.705 1.00 0.00 C ATOM 588 O GLN A 36 26.147 -8.317 3.774 1.00 0.00 O ATOM 589 CB GLN A 36 26.964 -8.409 0.337 1.00 0.00 C ATOM 590 CG GLN A 36 28.071 -9.385 0.702 1.00 0.00 C ATOM 591 CD GLN A 36 29.121 -9.510 -0.381 1.00 0.00 C ATOM 592 OE1 GLN A 36 30.104 -8.768 -0.404 1.00 0.00 O ATOM 593 NE2 GLN A 36 28.928 -10.453 -1.287 1.00 0.00 N ATOM 594 OXT GLN A 36 27.207 -6.754 2.660 1.00 0.00 O ATOM 0 H GLN A 36 24.923 -6.440 1.215 1.00 0.00 H new ATOM 0 HA GLN A 36 25.466 -9.282 1.585 1.00 0.00 H new ATOM 0 HB2 GLN A 36 26.507 -8.725 -0.601 1.00 0.00 H new ATOM 0 HB3 GLN A 36 27.401 -7.426 0.163 1.00 0.00 H new ATOM 0 HG2 GLN A 36 28.546 -9.059 1.627 1.00 0.00 H new ATOM 0 HG3 GLN A 36 27.636 -10.366 0.895 1.00 0.00 H new ATOM 0 HE21 GLN A 36 28.101 -11.048 -1.235 1.00 0.00 H new ATOM 0 HE22 GLN A 36 29.606 -10.585 -2.038 1.00 0.00 H new TER 603 GLN A 36