USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 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 ARG N :NH3+ -173:sc= 0 (180deg=-0.0565) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0644 X(o=-0.064,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-3!) USER MOD Single : A 26 ASN : amide:sc= -0.0377 X(o=-0.038,f=-0.038) USER MOD Single : A 30 GLN : amide:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc=-0.00422 X(o=-0.0042,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.486 0.836 -0.809 1.00 12.44 N ATOM 2 CA ARG A 1 0.185 0.205 -1.938 1.00 24.52 C ATOM 3 C ARG A 1 -0.826 -0.252 -2.985 1.00 64.44 C ATOM 4 O ARG A 1 -0.621 -0.065 -4.185 1.00 44.30 O ATOM 5 CB ARG A 1 1.017 -0.988 -1.462 1.00 31.02 C ATOM 6 CG ARG A 1 2.509 -0.826 -1.705 1.00 34.32 C ATOM 7 CD ARG A 1 2.835 -0.837 -3.190 1.00 25.42 C ATOM 8 NE ARG A 1 3.162 -2.178 -3.668 1.00 43.03 N ATOM 9 CZ ARG A 1 3.364 -2.473 -4.948 1.00 2.33 C ATOM 10 NH1 ARG A 1 3.274 -1.526 -5.872 1.00 34.22 N ATOM 11 NH2 ARG A 1 3.658 -3.716 -5.305 1.00 31.40 N ATOM 0 H1 ARG A 1 0.224 1.244 -0.167 1.00 12.44 H new ATOM 0 H2 ARG A 1 -1.114 1.590 -1.155 1.00 12.44 H new ATOM 0 H3 ARG A 1 -1.048 0.126 -0.298 1.00 12.44 H new ATOM 0 HA ARG A 1 0.846 0.942 -2.394 1.00 24.52 H new ATOM 0 HB2 ARG A 1 0.845 -1.138 -0.396 1.00 31.02 H new ATOM 0 HB3 ARG A 1 0.670 -1.888 -1.970 1.00 31.02 H new ATOM 0 HG2 ARG A 1 2.851 0.110 -1.263 1.00 34.32 H new ATOM 0 HG3 ARG A 1 3.050 -1.631 -1.207 1.00 34.32 H new ATOM 0 HD2 ARG A 1 1.984 -0.449 -3.751 1.00 25.42 H new ATOM 0 HD3 ARG A 1 3.675 -0.169 -3.382 1.00 25.42 H new ATOM 0 HE ARG A 1 3.240 -2.929 -2.982 1.00 43.03 H new ATOM 0 HH11 ARG A 1 3.049 -0.569 -5.601 1.00 34.22 H new ATOM 0 HH12 ARG A 1 3.429 -1.755 -6.854 1.00 34.22 H new ATOM 0 HH21 ARG A 1 3.729 -4.447 -4.597 1.00 31.40 H new ATOM 0 HH22 ARG A 1 3.813 -3.941 -6.288 1.00 31.40 H new ATOM 25 N CYS A 2 -1.917 -0.853 -2.524 1.00 72.50 N ATOM 26 CA CYS A 2 -2.960 -1.339 -3.420 1.00 12.53 C ATOM 27 C CYS A 2 -4.338 -0.882 -2.948 1.00 22.10 C ATOM 28 O CYS A 2 -5.061 -1.634 -2.296 1.00 33.12 O ATOM 29 CB CYS A 2 -2.918 -2.866 -3.505 1.00 54.54 C ATOM 30 SG CYS A 2 -1.258 -3.547 -3.818 1.00 73.52 S ATOM 0 H CYS A 2 -2.102 -1.016 -1.534 1.00 72.50 H new ATOM 0 HA CYS A 2 -2.777 -0.922 -4.410 1.00 12.53 H new ATOM 0 HB2 CYS A 2 -3.300 -3.282 -2.573 1.00 54.54 H new ATOM 0 HB3 CYS A 2 -3.589 -3.194 -4.299 1.00 54.54 H new ATOM 35 N GLN A 3 -4.692 0.354 -3.283 1.00 53.13 N ATOM 36 CA GLN A 3 -5.983 0.911 -2.894 1.00 24.54 C ATOM 37 C GLN A 3 -6.688 1.538 -4.091 1.00 15.52 C ATOM 38 O GLN A 3 -7.646 0.977 -4.624 1.00 44.14 O ATOM 39 CB GLN A 3 -5.800 1.953 -1.790 1.00 4.53 C ATOM 40 CG GLN A 3 -5.570 1.349 -0.414 1.00 1.22 C ATOM 41 CD GLN A 3 -5.379 2.401 0.661 1.00 13.01 C ATOM 42 OE1 GLN A 3 -4.906 3.505 0.389 1.00 75.11 O ATOM 43 NE2 GLN A 3 -5.747 2.064 1.892 1.00 74.24 N ATOM 0 H GLN A 3 -4.104 0.989 -3.823 1.00 53.13 H new ATOM 0 HA GLN A 3 -6.603 0.098 -2.517 1.00 24.54 H new ATOM 0 HB2 GLN A 3 -4.954 2.593 -2.043 1.00 4.53 H new ATOM 0 HB3 GLN A 3 -6.683 2.591 -1.754 1.00 4.53 H new ATOM 0 HG2 GLN A 3 -6.419 0.718 -0.152 1.00 1.22 H new ATOM 0 HG3 GLN A 3 -4.691 0.705 -0.447 1.00 1.22 H new ATOM 0 HE21 GLN A 3 -6.135 1.138 2.073 1.00 74.24 H new ATOM 0 HE22 GLN A 3 -5.642 2.731 2.656 1.00 74.24 H new ATOM 52 N TYR A 4 -6.210 2.706 -4.508 1.00 35.44 N ATOM 53 CA TYR A 4 -6.798 3.411 -5.640 1.00 43.52 C ATOM 54 C TYR A 4 -5.821 3.471 -6.811 1.00 11.02 C ATOM 55 O TYR A 4 -4.763 4.093 -6.721 1.00 32.44 O ATOM 56 CB TYR A 4 -7.206 4.827 -5.230 1.00 0.33 C ATOM 57 CG TYR A 4 -8.684 5.102 -5.390 1.00 72.23 C ATOM 58 CD1 TYR A 4 -9.237 5.320 -6.646 1.00 55.51 C ATOM 59 CD2 TYR A 4 -9.527 5.144 -4.287 1.00 32.41 C ATOM 60 CE1 TYR A 4 -10.587 5.572 -6.798 1.00 13.42 C ATOM 61 CE2 TYR A 4 -10.878 5.393 -4.429 1.00 54.23 C ATOM 62 CZ TYR A 4 -11.404 5.607 -5.687 1.00 4.24 C ATOM 63 OH TYR A 4 -12.749 5.858 -5.832 1.00 62.35 O ATOM 0 H TYR A 4 -5.417 3.184 -4.079 1.00 35.44 H new ATOM 0 HA TYR A 4 -7.685 2.862 -5.957 1.00 43.52 H new ATOM 0 HB2 TYR A 4 -6.925 4.990 -4.189 1.00 0.33 H new ATOM 0 HB3 TYR A 4 -6.645 5.545 -5.828 1.00 0.33 H new ATOM 0 HD1 TYR A 4 -8.601 5.292 -7.518 1.00 55.51 H new ATOM 0 HD2 TYR A 4 -9.119 4.979 -3.301 1.00 32.41 H new ATOM 0 HE1 TYR A 4 -11.000 5.741 -7.781 1.00 13.42 H new ATOM 0 HE2 TYR A 4 -11.519 5.420 -3.560 1.00 54.23 H new ATOM 0 HH TYR A 4 -13.181 5.847 -4.952 1.00 62.35 H new ATOM 73 N GLY A 5 -6.185 2.819 -7.911 1.00 14.20 N ATOM 74 CA GLY A 5 -5.332 2.810 -9.085 1.00 11.13 C ATOM 75 C GLY A 5 -4.576 1.506 -9.241 1.00 64.14 C ATOM 76 O GLY A 5 -4.093 1.187 -10.328 1.00 50.52 O ATOM 0 H GLY A 5 -7.056 2.297 -8.010 1.00 14.20 H new ATOM 0 HA2 GLY A 5 -5.940 2.983 -9.973 1.00 11.13 H new ATOM 0 HA3 GLY A 5 -4.621 3.633 -9.020 1.00 11.13 H new ATOM 80 N TRP A 6 -4.470 0.751 -8.154 1.00 74.10 N ATOM 81 CA TRP A 6 -3.765 -0.526 -8.175 1.00 51.34 C ATOM 82 C TRP A 6 -4.576 -1.607 -7.470 1.00 63.31 C ATOM 83 O TRP A 6 -4.978 -1.441 -6.319 1.00 31.40 O ATOM 84 CB TRP A 6 -2.394 -0.385 -7.513 1.00 23.20 C ATOM 85 CG TRP A 6 -1.594 0.767 -8.041 1.00 50.13 C ATOM 86 CD1 TRP A 6 -1.256 1.907 -7.369 1.00 72.11 C ATOM 87 CD2 TRP A 6 -1.034 0.892 -9.353 1.00 72.31 C ATOM 88 NE1 TRP A 6 -0.520 2.733 -8.184 1.00 60.41 N ATOM 89 CE2 TRP A 6 -0.369 2.132 -9.406 1.00 52.41 C ATOM 90 CE3 TRP A 6 -1.028 0.075 -10.487 1.00 50.43 C ATOM 91 CZ2 TRP A 6 0.292 2.574 -10.549 1.00 24.21 C ATOM 92 CZ3 TRP A 6 -0.371 0.515 -11.621 1.00 12.02 C ATOM 93 CH2 TRP A 6 0.282 1.754 -11.645 1.00 3.32 C ATOM 0 H TRP A 6 -4.863 1.001 -7.247 1.00 74.10 H new ATOM 0 HA TRP A 6 -3.629 -0.821 -9.215 1.00 51.34 H new ATOM 0 HB2 TRP A 6 -2.529 -0.262 -6.438 1.00 23.20 H new ATOM 0 HB3 TRP A 6 -1.831 -1.307 -7.660 1.00 23.20 H new ATOM 0 HD1 TRP A 6 -1.527 2.127 -6.347 1.00 72.11 H new ATOM 0 HE1 TRP A 6 -0.147 3.645 -7.922 1.00 60.41 H new ATOM 0 HE3 TRP A 6 -1.527 -0.883 -10.478 1.00 50.43 H new ATOM 0 HZ2 TRP A 6 0.795 3.530 -10.570 1.00 24.21 H new ATOM 0 HZ3 TRP A 6 -0.361 -0.107 -12.504 1.00 12.02 H new ATOM 0 HH2 TRP A 6 0.788 2.069 -12.546 1.00 3.32 H new ATOM 104 N GLN A 7 -4.811 -2.714 -8.168 1.00 12.14 N ATOM 105 CA GLN A 7 -5.575 -3.822 -7.606 1.00 63.13 C ATOM 106 C GLN A 7 -4.747 -4.589 -6.580 1.00 51.20 C ATOM 107 O GLN A 7 -3.580 -4.275 -6.349 1.00 72.03 O ATOM 108 CB GLN A 7 -6.034 -4.767 -8.718 1.00 22.52 C ATOM 109 CG GLN A 7 -7.505 -4.622 -9.071 1.00 50.34 C ATOM 110 CD GLN A 7 -8.058 -5.840 -9.784 1.00 25.51 C ATOM 111 OE1 GLN A 7 -8.797 -6.633 -9.200 1.00 31.11 O ATOM 112 NE2 GLN A 7 -7.701 -5.997 -11.053 1.00 41.34 N ATOM 0 H GLN A 7 -4.484 -2.867 -9.122 1.00 12.14 H new ATOM 0 HA GLN A 7 -6.450 -3.410 -7.104 1.00 63.13 H new ATOM 0 HB2 GLN A 7 -5.435 -4.583 -9.610 1.00 22.52 H new ATOM 0 HB3 GLN A 7 -5.842 -5.795 -8.412 1.00 22.52 H new ATOM 0 HG2 GLN A 7 -8.078 -4.448 -8.160 1.00 50.34 H new ATOM 0 HG3 GLN A 7 -7.638 -3.744 -9.703 1.00 50.34 H new ATOM 0 HE21 GLN A 7 -7.086 -5.315 -11.498 1.00 41.34 H new ATOM 0 HE22 GLN A 7 -8.041 -6.799 -11.583 1.00 41.34 H new ATOM 121 N GLY A 8 -5.360 -5.596 -5.966 1.00 32.32 N ATOM 122 CA GLY A 8 -4.665 -6.392 -4.971 1.00 0.32 C ATOM 123 C GLY A 8 -4.167 -7.711 -5.527 1.00 54.15 C ATOM 124 O GLY A 8 -3.140 -8.230 -5.089 1.00 71.42 O ATOM 0 H GLY A 8 -6.326 -5.875 -6.140 1.00 32.32 H new ATOM 0 HA2 GLY A 8 -3.820 -5.824 -4.581 1.00 0.32 H new ATOM 0 HA3 GLY A 8 -5.334 -6.584 -4.132 1.00 0.32 H new ATOM 128 N LEU A 9 -4.897 -8.256 -6.495 1.00 10.24 N ATOM 129 CA LEU A 9 -4.525 -9.524 -7.111 1.00 60.44 C ATOM 130 C LEU A 9 -3.076 -9.494 -7.587 1.00 21.52 C ATOM 131 O LEU A 9 -2.285 -10.377 -7.255 1.00 25.25 O ATOM 132 CB LEU A 9 -5.453 -9.834 -8.287 1.00 72.02 C ATOM 133 CG LEU A 9 -6.021 -11.253 -8.339 1.00 1.24 C ATOM 134 CD1 LEU A 9 -4.897 -12.276 -8.393 1.00 40.11 C ATOM 135 CD2 LEU A 9 -6.922 -11.511 -7.139 1.00 44.35 C ATOM 0 H LEU A 9 -5.749 -7.839 -6.869 1.00 10.24 H new ATOM 0 HA LEU A 9 -4.626 -10.308 -6.360 1.00 60.44 H new ATOM 0 HB2 LEU A 9 -6.286 -9.132 -8.261 1.00 72.02 H new ATOM 0 HB3 LEU A 9 -4.908 -9.648 -9.213 1.00 72.02 H new ATOM 0 HG LEU A 9 -6.619 -11.352 -9.245 1.00 1.24 H new ATOM 0 HD11 LEU A 9 -5.320 -13.280 -8.430 1.00 40.11 H new ATOM 0 HD12 LEU A 9 -4.292 -12.105 -9.283 1.00 40.11 H new ATOM 0 HD13 LEU A 9 -4.273 -12.178 -7.505 1.00 40.11 H new ATOM 0 HD21 LEU A 9 -7.317 -12.525 -7.192 1.00 44.35 H new ATOM 0 HD22 LEU A 9 -6.347 -11.393 -6.220 1.00 44.35 H new ATOM 0 HD23 LEU A 9 -7.747 -10.799 -7.144 1.00 44.35 H new ATOM 147 N TYR A 10 -2.735 -8.473 -8.364 1.00 40.31 N ATOM 148 CA TYR A 10 -1.381 -8.328 -8.885 1.00 50.44 C ATOM 149 C TYR A 10 -0.777 -6.990 -8.468 1.00 20.31 C ATOM 150 O TYR A 10 0.421 -6.893 -8.202 1.00 3.34 O ATOM 151 CB TYR A 10 -1.384 -8.445 -10.411 1.00 10.54 C ATOM 152 CG TYR A 10 -1.317 -9.871 -10.909 1.00 12.44 C ATOM 153 CD1 TYR A 10 -2.297 -10.794 -10.565 1.00 42.03 C ATOM 154 CD2 TYR A 10 -0.274 -10.294 -11.724 1.00 35.24 C ATOM 155 CE1 TYR A 10 -2.239 -12.098 -11.017 1.00 52.05 C ATOM 156 CE2 TYR A 10 -0.210 -11.596 -12.182 1.00 5.03 C ATOM 157 CZ TYR A 10 -1.194 -12.494 -11.826 1.00 21.15 C ATOM 158 OH TYR A 10 -1.134 -13.792 -12.279 1.00 44.22 O ATOM 0 H TYR A 10 -3.377 -7.733 -8.647 1.00 40.31 H new ATOM 0 HA TYR A 10 -0.770 -9.128 -8.467 1.00 50.44 H new ATOM 0 HB2 TYR A 10 -2.287 -7.975 -10.801 1.00 10.54 H new ATOM 0 HB3 TYR A 10 -0.536 -7.889 -10.811 1.00 10.54 H new ATOM 0 HD1 TYR A 10 -3.118 -10.487 -9.934 1.00 42.03 H new ATOM 0 HD2 TYR A 10 0.499 -9.594 -12.004 1.00 35.24 H new ATOM 0 HE1 TYR A 10 -3.008 -12.804 -10.739 1.00 52.05 H new ATOM 0 HE2 TYR A 10 0.607 -11.909 -12.816 1.00 5.03 H new ATOM 0 HH TYR A 10 -0.337 -13.907 -12.838 1.00 44.22 H new ATOM 168 N CYS A 11 -1.616 -5.961 -8.412 1.00 61.24 N ATOM 169 CA CYS A 11 -1.168 -4.628 -8.027 1.00 64.54 C ATOM 170 C CYS A 11 -0.150 -4.087 -9.027 1.00 25.11 C ATOM 171 O CYS A 11 0.689 -3.254 -8.685 1.00 3.45 O ATOM 172 CB CYS A 11 -0.556 -4.659 -6.625 1.00 40.54 C ATOM 173 SG CYS A 11 -0.741 -3.100 -5.700 1.00 31.42 S ATOM 0 H CYS A 11 -2.611 -6.025 -8.629 1.00 61.24 H new ATOM 0 HA CYS A 11 -2.034 -3.967 -8.024 1.00 64.54 H new ATOM 0 HB2 CYS A 11 -1.019 -5.465 -6.055 1.00 40.54 H new ATOM 0 HB3 CYS A 11 0.505 -4.896 -6.708 1.00 40.54 H new ATOM 178 N ASP A 12 -0.230 -4.567 -10.263 1.00 51.42 N ATOM 179 CA ASP A 12 0.683 -4.130 -11.313 1.00 72.54 C ATOM 180 C ASP A 12 -0.069 -3.383 -12.411 1.00 23.32 C ATOM 181 O ASP A 12 0.482 -2.494 -13.061 1.00 32.32 O ATOM 182 CB ASP A 12 1.420 -5.331 -11.909 1.00 74.13 C ATOM 183 CG ASP A 12 2.821 -5.485 -11.352 1.00 41.01 C ATOM 184 OD1 ASP A 12 2.958 -5.611 -10.117 1.00 45.10 O ATOM 185 OD2 ASP A 12 3.781 -5.480 -12.151 1.00 75.41 O ATOM 0 H ASP A 12 -0.917 -5.259 -10.562 1.00 51.42 H new ATOM 0 HA ASP A 12 1.410 -3.450 -10.869 1.00 72.54 H new ATOM 0 HB2 ASP A 12 0.851 -6.239 -11.709 1.00 74.13 H new ATOM 0 HB3 ASP A 12 1.473 -5.220 -12.992 1.00 74.13 H new ATOM 190 N LYS A 13 -1.330 -3.751 -12.613 1.00 5.42 N ATOM 191 CA LYS A 13 -2.158 -3.116 -13.631 1.00 71.11 C ATOM 192 C LYS A 13 -2.912 -1.923 -13.053 1.00 50.31 C ATOM 193 O LYS A 13 -3.125 -1.837 -11.843 1.00 43.42 O ATOM 194 CB LYS A 13 -3.150 -4.126 -14.213 1.00 44.13 C ATOM 195 CG LYS A 13 -2.697 -4.732 -15.530 1.00 75.25 C ATOM 196 CD LYS A 13 -3.881 -5.139 -16.392 1.00 61.24 C ATOM 197 CE LYS A 13 -3.447 -6.015 -17.558 1.00 4.12 C ATOM 198 NZ LYS A 13 -4.581 -6.805 -18.111 1.00 32.35 N ATOM 0 H LYS A 13 -1.801 -4.486 -12.085 1.00 5.42 H new ATOM 0 HA LYS A 13 -1.503 -2.759 -14.426 1.00 71.11 H new ATOM 0 HB2 LYS A 13 -3.308 -4.926 -13.490 1.00 44.13 H new ATOM 0 HB3 LYS A 13 -4.112 -3.635 -14.360 1.00 44.13 H new ATOM 0 HG2 LYS A 13 -2.082 -4.012 -16.071 1.00 75.25 H new ATOM 0 HG3 LYS A 13 -2.071 -5.603 -15.335 1.00 75.25 H new ATOM 0 HD2 LYS A 13 -4.608 -5.676 -15.783 1.00 61.24 H new ATOM 0 HD3 LYS A 13 -4.380 -4.247 -16.771 1.00 61.24 H new ATOM 0 HE2 LYS A 13 -3.023 -5.390 -18.344 1.00 4.12 H new ATOM 0 HE3 LYS A 13 -2.659 -6.692 -17.229 1.00 4.12 H new ATOM 0 HZ1 LYS A 13 -4.244 -7.388 -18.903 1.00 32.35 H new ATOM 0 HZ2 LYS A 13 -4.970 -7.421 -17.369 1.00 32.35 H new ATOM 0 HZ3 LYS A 13 -5.323 -6.159 -18.448 1.00 32.35 H new ATOM 212 N CYS A 14 -3.315 -1.005 -13.925 1.00 13.30 N ATOM 213 CA CYS A 14 -4.047 0.183 -13.502 1.00 3.40 C ATOM 214 C CYS A 14 -5.524 0.072 -13.869 1.00 2.13 C ATOM 215 O CYS A 14 -6.202 1.080 -14.069 1.00 45.44 O ATOM 216 CB CYS A 14 -3.444 1.435 -14.144 1.00 25.55 C ATOM 217 SG CYS A 14 -3.773 1.587 -15.929 1.00 14.54 S ATOM 0 H CYS A 14 -3.147 -1.061 -14.929 1.00 13.30 H new ATOM 0 HA CYS A 14 -3.965 0.262 -12.418 1.00 3.40 H new ATOM 0 HB2 CYS A 14 -3.837 2.316 -13.637 1.00 25.55 H new ATOM 0 HB3 CYS A 14 -2.366 1.429 -13.983 1.00 25.55 H new ATOM 222 N ILE A 15 -6.015 -1.159 -13.954 1.00 33.53 N ATOM 223 CA ILE A 15 -7.411 -1.402 -14.295 1.00 35.34 C ATOM 224 C ILE A 15 -7.801 -0.669 -15.574 1.00 24.12 C ATOM 225 O ILE A 15 -8.456 0.373 -15.547 1.00 4.03 O ATOM 226 CB ILE A 15 -8.353 -0.963 -13.158 1.00 31.12 C ATOM 227 CG1 ILE A 15 -7.666 -1.136 -11.802 1.00 11.04 C ATOM 228 CG2 ILE A 15 -9.649 -1.759 -13.206 1.00 51.44 C ATOM 229 CD1 ILE A 15 -8.556 -0.797 -10.626 1.00 62.10 C ATOM 0 H ILE A 15 -5.467 -2.004 -13.791 1.00 33.53 H new ATOM 0 HA ILE A 15 -7.515 -2.476 -14.449 1.00 35.34 H new ATOM 0 HB ILE A 15 -8.592 0.092 -13.292 1.00 31.12 H new ATOM 0 HG12 ILE A 15 -7.326 -2.167 -11.705 1.00 11.04 H new ATOM 0 HG13 ILE A 15 -6.779 -0.504 -11.770 1.00 11.04 H new ATOM 0 HG21 ILE A 15 -10.304 -1.437 -12.396 1.00 51.44 H new ATOM 0 HG22 ILE A 15 -10.144 -1.590 -14.162 1.00 51.44 H new ATOM 0 HG23 ILE A 15 -9.428 -2.821 -13.094 1.00 51.44 H new ATOM 0 HD11 ILE A 15 -8.004 -0.943 -9.698 1.00 62.10 H new ATOM 0 HD12 ILE A 15 -8.875 0.243 -10.699 1.00 62.10 H new ATOM 0 HD13 ILE A 15 -9.431 -1.447 -10.633 1.00 62.10 H new ATOM 241 N PRO A 16 -7.390 -1.226 -16.723 1.00 53.10 N ATOM 242 CA PRO A 16 -7.687 -0.643 -18.035 1.00 44.00 C ATOM 243 C PRO A 16 -9.164 -0.750 -18.397 1.00 30.23 C ATOM 244 O PRO A 16 -9.669 0.015 -19.219 1.00 15.15 O ATOM 245 CB PRO A 16 -6.839 -1.481 -18.995 1.00 62.21 C ATOM 246 CG PRO A 16 -6.656 -2.786 -18.299 1.00 11.40 C ATOM 247 CD PRO A 16 -6.606 -2.468 -16.830 1.00 40.51 C ATOM 0 HA PRO A 16 -7.464 0.423 -18.067 1.00 44.00 H new ATOM 0 HB2 PRO A 16 -7.339 -1.611 -19.955 1.00 62.21 H new ATOM 0 HB3 PRO A 16 -5.881 -1.003 -19.197 1.00 62.21 H new ATOM 0 HG2 PRO A 16 -7.477 -3.467 -18.523 1.00 11.40 H new ATOM 0 HG3 PRO A 16 -5.738 -3.276 -18.624 1.00 11.40 H new ATOM 0 HD2 PRO A 16 -7.038 -3.269 -16.230 1.00 40.51 H new ATOM 0 HD3 PRO A 16 -5.582 -2.328 -16.484 1.00 40.51 H new ATOM 255 N HIS A 17 -9.852 -1.704 -17.778 1.00 35.13 N ATOM 256 CA HIS A 17 -11.273 -1.910 -18.034 1.00 75.42 C ATOM 257 C HIS A 17 -12.036 -0.591 -17.960 1.00 31.04 C ATOM 258 O HIS A 17 -12.613 -0.123 -18.942 1.00 3.05 O ATOM 259 CB HIS A 17 -11.855 -2.906 -17.031 1.00 31.54 C ATOM 260 CG HIS A 17 -12.061 -4.277 -17.598 1.00 30.20 C ATOM 261 ND1 HIS A 17 -13.136 -5.075 -17.267 1.00 51.14 N ATOM 262 CD2 HIS A 17 -11.323 -4.990 -18.480 1.00 64.33 C ATOM 263 CE1 HIS A 17 -13.049 -6.220 -17.920 1.00 52.14 C ATOM 264 NE2 HIS A 17 -11.958 -6.194 -18.664 1.00 2.21 N ATOM 0 H HIS A 17 -9.449 -2.346 -17.096 1.00 35.13 H new ATOM 0 HA HIS A 17 -11.380 -2.315 -19.040 1.00 75.42 H new ATOM 0 HB2 HIS A 17 -11.189 -2.974 -16.171 1.00 31.54 H new ATOM 0 HB3 HIS A 17 -12.809 -2.526 -16.666 1.00 31.54 H new ATOM 0 HD2 HIS A 17 -10.405 -4.672 -18.952 1.00 64.33 H new ATOM 0 HE1 HIS A 17 -13.751 -7.038 -17.856 1.00 52.14 H new ATOM 0 HE2 HIS A 17 -11.639 -6.945 -19.275 1.00 2.21 H new ATOM 272 N PRO A 18 -12.041 0.024 -16.767 1.00 70.35 N ATOM 273 CA PRO A 18 -12.729 1.297 -16.536 1.00 53.24 C ATOM 274 C PRO A 18 -12.046 2.462 -17.244 1.00 41.31 C ATOM 275 O PRO A 18 -11.257 3.190 -16.643 1.00 13.13 O ATOM 276 CB PRO A 18 -12.650 1.473 -15.018 1.00 4.01 C ATOM 277 CG PRO A 18 -11.450 0.690 -14.608 1.00 50.34 C ATOM 278 CD PRO A 18 -11.375 -0.477 -15.553 1.00 43.25 C ATOM 0 HA PRO A 18 -13.747 1.286 -16.925 1.00 53.24 H new ATOM 0 HB2 PRO A 18 -12.549 2.524 -14.746 1.00 4.01 H new ATOM 0 HB3 PRO A 18 -13.551 1.102 -14.529 1.00 4.01 H new ATOM 0 HG2 PRO A 18 -10.548 1.299 -14.667 1.00 50.34 H new ATOM 0 HG3 PRO A 18 -11.539 0.351 -13.576 1.00 50.34 H new ATOM 0 HD2 PRO A 18 -10.343 -0.768 -15.751 1.00 43.25 H new ATOM 0 HD3 PRO A 18 -11.881 -1.354 -15.150 1.00 43.25 H new ATOM 286 N GLY A 19 -12.355 2.633 -18.526 1.00 44.41 N ATOM 287 CA GLY A 19 -11.761 3.712 -19.294 1.00 53.33 C ATOM 288 C GLY A 19 -11.187 3.237 -20.614 1.00 74.32 C ATOM 289 O GLY A 19 -10.965 4.034 -21.526 1.00 73.44 O ATOM 0 H GLY A 19 -13.006 2.044 -19.046 1.00 44.41 H new ATOM 0 HA2 GLY A 19 -12.514 4.477 -19.483 1.00 53.33 H new ATOM 0 HA3 GLY A 19 -10.972 4.181 -18.706 1.00 53.33 H new ATOM 293 N CYS A 20 -10.945 1.934 -20.717 1.00 44.41 N ATOM 294 CA CYS A 20 -10.391 1.353 -21.934 1.00 4.01 C ATOM 295 C CYS A 20 -10.861 -0.088 -22.111 1.00 42.12 C ATOM 296 O CYS A 20 -11.610 -0.614 -21.288 1.00 53.42 O ATOM 297 CB CYS A 20 -8.862 1.401 -21.897 1.00 41.41 C ATOM 298 SG CYS A 20 -8.140 2.801 -22.812 1.00 50.41 S ATOM 0 H CYS A 20 -11.124 1.261 -19.972 1.00 44.41 H new ATOM 0 HA CYS A 20 -10.746 1.940 -22.781 1.00 4.01 H new ATOM 0 HB2 CYS A 20 -8.536 1.453 -20.858 1.00 41.41 H new ATOM 0 HB3 CYS A 20 -8.470 0.471 -22.308 1.00 41.41 H new ATOM 303 N VAL A 21 -10.415 -0.721 -23.191 1.00 62.44 N ATOM 304 CA VAL A 21 -10.788 -2.102 -23.477 1.00 10.42 C ATOM 305 C VAL A 21 -9.556 -2.993 -23.586 1.00 1.22 C ATOM 306 O VAL A 21 -9.520 -4.092 -23.031 1.00 10.41 O ATOM 307 CB VAL A 21 -11.600 -2.205 -24.782 1.00 21.03 C ATOM 308 CG1 VAL A 21 -12.097 -3.627 -24.990 1.00 35.32 C ATOM 309 CG2 VAL A 21 -12.761 -1.222 -24.766 1.00 21.24 C ATOM 0 H VAL A 21 -9.795 -0.300 -23.883 1.00 62.44 H new ATOM 0 HA VAL A 21 -11.406 -2.442 -22.646 1.00 10.42 H new ATOM 0 HB VAL A 21 -10.948 -1.948 -25.617 1.00 21.03 H new ATOM 0 HG11 VAL A 21 -12.669 -3.681 -25.917 1.00 35.32 H new ATOM 0 HG12 VAL A 21 -11.246 -4.305 -25.049 1.00 35.32 H new ATOM 0 HG13 VAL A 21 -12.734 -3.916 -24.154 1.00 35.32 H new ATOM 0 HG21 VAL A 21 -13.324 -1.308 -25.695 1.00 21.24 H new ATOM 0 HG22 VAL A 21 -13.415 -1.446 -23.923 1.00 21.24 H new ATOM 0 HG23 VAL A 21 -12.377 -0.207 -24.668 1.00 21.24 H new ATOM 319 N HIS A 22 -8.546 -2.512 -24.304 1.00 72.14 N ATOM 320 CA HIS A 22 -7.310 -3.265 -24.486 1.00 12.04 C ATOM 321 C HIS A 22 -6.099 -2.339 -24.443 1.00 4.33 C ATOM 322 O HIS A 22 -6.240 -1.119 -24.374 1.00 43.42 O ATOM 323 CB HIS A 22 -7.340 -4.024 -25.813 1.00 12.43 C ATOM 324 CG HIS A 22 -8.535 -4.913 -25.967 1.00 60.42 C ATOM 325 ND1 HIS A 22 -8.726 -6.054 -25.217 1.00 22.24 N ATOM 326 CD2 HIS A 22 -9.605 -4.824 -26.791 1.00 51.42 C ATOM 327 CE1 HIS A 22 -9.861 -6.629 -25.573 1.00 44.34 C ATOM 328 NE2 HIS A 22 -10.414 -5.901 -26.527 1.00 60.41 N ATOM 0 H HIS A 22 -8.559 -1.604 -24.769 1.00 72.14 H new ATOM 0 HA HIS A 22 -7.227 -3.982 -23.669 1.00 12.04 H new ATOM 0 HB2 HIS A 22 -7.323 -3.306 -26.633 1.00 12.43 H new ATOM 0 HB3 HIS A 22 -6.436 -4.627 -25.898 1.00 12.43 H new ATOM 0 HD2 HIS A 22 -9.788 -4.049 -27.521 1.00 51.42 H new ATOM 0 HE1 HIS A 22 -10.267 -7.538 -25.156 1.00 44.34 H new ATOM 0 HE2 HIS A 22 -11.298 -6.106 -26.992 1.00 60.41 H new ATOM 336 N GLY A 23 -4.907 -2.928 -24.483 1.00 12.01 N ATOM 337 CA GLY A 23 -3.689 -2.141 -24.447 1.00 3.32 C ATOM 338 C GLY A 23 -2.908 -2.339 -23.163 1.00 30.23 C ATOM 339 O GLY A 23 -2.904 -3.431 -22.593 1.00 75.13 O ATOM 0 H GLY A 23 -4.764 -3.936 -24.540 1.00 12.01 H new ATOM 0 HA2 GLY A 23 -3.061 -2.411 -25.296 1.00 3.32 H new ATOM 0 HA3 GLY A 23 -3.939 -1.086 -24.558 1.00 3.32 H new ATOM 343 N ILE A 24 -2.244 -1.283 -22.706 1.00 40.45 N ATOM 344 CA ILE A 24 -1.456 -1.347 -21.482 1.00 41.40 C ATOM 345 C ILE A 24 -1.441 0.000 -20.767 1.00 1.21 C ATOM 346 O ILE A 24 -2.123 0.940 -21.176 1.00 13.25 O ATOM 347 CB ILE A 24 -0.006 -1.780 -21.768 1.00 3.51 C ATOM 348 CG1 ILE A 24 0.710 -0.719 -22.606 1.00 45.40 C ATOM 349 CG2 ILE A 24 0.015 -3.125 -22.477 1.00 22.52 C ATOM 350 CD1 ILE A 24 1.837 -0.027 -21.871 1.00 2.01 C ATOM 0 H ILE A 24 -2.236 -0.372 -23.165 1.00 40.45 H new ATOM 0 HA ILE A 24 -1.929 -2.091 -20.841 1.00 41.40 H new ATOM 0 HB ILE A 24 0.521 -1.883 -20.819 1.00 3.51 H new ATOM 0 HG12 ILE A 24 1.108 -1.187 -23.507 1.00 45.40 H new ATOM 0 HG13 ILE A 24 -0.015 0.028 -22.928 1.00 45.40 H new ATOM 0 HG21 ILE A 24 1.047 -3.417 -22.672 1.00 22.52 H new ATOM 0 HG22 ILE A 24 -0.462 -3.876 -21.847 1.00 22.52 H new ATOM 0 HG23 ILE A 24 -0.525 -3.047 -23.421 1.00 22.52 H new ATOM 0 HD11 ILE A 24 2.299 0.712 -22.526 1.00 2.01 H new ATOM 0 HD12 ILE A 24 1.442 0.470 -20.985 1.00 2.01 H new ATOM 0 HD13 ILE A 24 2.583 -0.764 -21.572 1.00 2.01 H new ATOM 362 N CYS A 25 -0.657 0.087 -19.698 1.00 3.43 N ATOM 363 CA CYS A 25 -0.550 1.319 -18.925 1.00 54.22 C ATOM 364 C CYS A 25 0.520 1.193 -17.845 1.00 41.21 C ATOM 365 O CYS A 25 0.790 0.100 -17.348 1.00 54.45 O ATOM 366 CB CYS A 25 -1.897 1.663 -18.286 1.00 73.10 C ATOM 367 SG CYS A 25 -2.376 0.557 -16.919 1.00 45.34 S ATOM 0 H CYS A 25 -0.086 -0.682 -19.347 1.00 3.43 H new ATOM 0 HA CYS A 25 -0.262 2.121 -19.605 1.00 54.22 H new ATOM 0 HB2 CYS A 25 -1.860 2.687 -17.915 1.00 73.10 H new ATOM 0 HB3 CYS A 25 -2.670 1.630 -19.054 1.00 73.10 H new ATOM 372 N ASN A 26 1.127 2.320 -17.487 1.00 13.24 N ATOM 373 CA ASN A 26 2.168 2.336 -16.466 1.00 0.34 C ATOM 374 C ASN A 26 1.733 3.160 -15.257 1.00 75.24 C ATOM 375 O ASN A 26 2.198 2.934 -14.141 1.00 14.53 O ATOM 376 CB ASN A 26 3.467 2.903 -17.042 1.00 2.13 C ATOM 377 CG ASN A 26 4.481 3.235 -15.964 1.00 1.21 C ATOM 378 OD1 ASN A 26 5.145 2.349 -15.426 1.00 33.30 O ATOM 379 ND2 ASN A 26 4.605 4.518 -15.643 1.00 71.04 N ATOM 0 H ASN A 26 0.916 3.234 -17.889 1.00 13.24 H new ATOM 0 HA ASN A 26 2.339 1.310 -16.141 1.00 0.34 H new ATOM 0 HB2 ASN A 26 3.900 2.181 -17.734 1.00 2.13 H new ATOM 0 HB3 ASN A 26 3.244 3.802 -17.617 1.00 2.13 H new ATOM 0 HD21 ASN A 26 5.271 4.802 -14.925 1.00 71.04 H new ATOM 0 HD22 ASN A 26 4.034 5.219 -16.115 1.00 71.04 H new ATOM 386 N GLU A 27 0.837 4.114 -15.490 1.00 53.12 N ATOM 387 CA GLU A 27 0.339 4.971 -14.420 1.00 50.05 C ATOM 388 C GLU A 27 -1.104 4.620 -14.069 1.00 22.21 C ATOM 389 O GLU A 27 -1.823 3.991 -14.846 1.00 14.54 O ATOM 390 CB GLU A 27 0.432 6.442 -14.830 1.00 51.34 C ATOM 391 CG GLU A 27 1.684 7.138 -14.323 1.00 61.53 C ATOM 392 CD GLU A 27 1.940 8.460 -15.020 1.00 61.31 C ATOM 393 OE1 GLU A 27 1.113 9.382 -14.866 1.00 10.31 O ATOM 394 OE2 GLU A 27 2.969 8.571 -15.720 1.00 13.42 O ATOM 0 H GLU A 27 0.441 4.313 -16.409 1.00 53.12 H new ATOM 0 HA GLU A 27 0.959 4.807 -13.539 1.00 50.05 H new ATOM 0 HB2 GLU A 27 0.404 6.510 -15.918 1.00 51.34 H new ATOM 0 HB3 GLU A 27 -0.444 6.971 -14.455 1.00 51.34 H new ATOM 0 HG2 GLU A 27 1.591 7.309 -13.251 1.00 61.53 H new ATOM 0 HG3 GLU A 27 2.543 6.483 -14.468 1.00 61.53 H new ATOM 401 N PRO A 28 -1.538 5.034 -12.869 1.00 43.12 N ATOM 402 CA PRO A 28 -2.897 4.775 -12.386 1.00 53.04 C ATOM 403 C PRO A 28 -3.946 5.575 -13.151 1.00 53.01 C ATOM 404 O PRO A 28 -3.824 6.790 -13.303 1.00 50.43 O ATOM 405 CB PRO A 28 -2.845 5.222 -10.923 1.00 54.34 C ATOM 406 CG PRO A 28 -1.749 6.230 -10.874 1.00 31.21 C ATOM 407 CD PRO A 28 -0.734 5.788 -11.892 1.00 34.10 C ATOM 0 HA PRO A 28 -3.184 3.732 -12.517 1.00 53.04 H new ATOM 0 HB2 PRO A 28 -3.795 5.654 -10.607 1.00 54.34 H new ATOM 0 HB3 PRO A 28 -2.640 4.382 -10.259 1.00 54.34 H new ATOM 0 HG2 PRO A 28 -2.125 7.227 -11.105 1.00 31.21 H new ATOM 0 HG3 PRO A 28 -1.308 6.279 -9.879 1.00 31.21 H new ATOM 0 HD2 PRO A 28 -0.232 6.638 -12.355 1.00 34.10 H new ATOM 0 HD3 PRO A 28 0.041 5.166 -11.443 1.00 34.10 H new ATOM 415 N TRP A 29 -4.976 4.886 -13.629 1.00 40.03 N ATOM 416 CA TRP A 29 -6.047 5.534 -14.378 1.00 60.43 C ATOM 417 C TRP A 29 -5.503 6.210 -15.632 1.00 2.14 C ATOM 418 O TRP A 29 -5.283 7.421 -15.647 1.00 61.24 O ATOM 419 CB TRP A 29 -6.763 6.561 -13.499 1.00 70.55 C ATOM 420 CG TRP A 29 -7.106 6.040 -12.136 1.00 65.14 C ATOM 421 CD1 TRP A 29 -6.868 6.655 -10.941 1.00 3.15 C ATOM 422 CD2 TRP A 29 -7.746 4.797 -11.830 1.00 22.41 C ATOM 423 NE1 TRP A 29 -7.322 5.869 -9.909 1.00 3.00 N ATOM 424 CE2 TRP A 29 -7.865 4.724 -10.428 1.00 74.02 C ATOM 425 CE3 TRP A 29 -8.232 3.739 -12.603 1.00 23.41 C ATOM 426 CZ2 TRP A 29 -8.449 3.635 -9.787 1.00 32.14 C ATOM 427 CZ3 TRP A 29 -8.811 2.658 -11.965 1.00 4.34 C ATOM 428 CH2 TRP A 29 -8.916 2.613 -10.568 1.00 52.21 C ATOM 0 H TRP A 29 -5.092 3.879 -13.512 1.00 40.03 H new ATOM 0 HA TRP A 29 -6.759 4.767 -14.682 1.00 60.43 H new ATOM 0 HB2 TRP A 29 -6.131 7.443 -13.395 1.00 70.55 H new ATOM 0 HB3 TRP A 29 -7.677 6.882 -13.998 1.00 70.55 H new ATOM 0 HD1 TRP A 29 -6.393 7.618 -10.824 1.00 3.15 H new ATOM 0 HE1 TRP A 29 -7.264 6.101 -8.917 1.00 3.00 H new ATOM 0 HE3 TRP A 29 -8.157 3.765 -13.680 1.00 23.41 H new ATOM 0 HZ2 TRP A 29 -8.531 3.598 -8.711 1.00 32.14 H new ATOM 0 HZ3 TRP A 29 -9.189 1.834 -12.553 1.00 4.34 H new ATOM 0 HH2 TRP A 29 -9.374 1.755 -10.099 1.00 52.21 H new ATOM 439 N GLN A 30 -5.288 5.421 -16.679 1.00 72.22 N ATOM 440 CA GLN A 30 -4.769 5.946 -17.937 1.00 30.53 C ATOM 441 C GLN A 30 -5.086 5.002 -19.092 1.00 51.24 C ATOM 442 O GLN A 30 -5.670 3.936 -18.895 1.00 52.33 O ATOM 443 CB GLN A 30 -3.258 6.161 -17.839 1.00 2.14 C ATOM 444 CG GLN A 30 -2.866 7.604 -17.565 1.00 44.13 C ATOM 445 CD GLN A 30 -1.759 8.091 -18.480 1.00 54.42 C ATOM 446 OE1 GLN A 30 -0.700 8.517 -18.020 1.00 3.42 O ATOM 447 NE2 GLN A 30 -2.000 8.031 -19.785 1.00 10.13 N ATOM 0 H GLN A 30 -5.465 4.416 -16.682 1.00 72.22 H new ATOM 0 HA GLN A 30 -5.253 6.903 -18.130 1.00 30.53 H new ATOM 0 HB2 GLN A 30 -2.860 5.528 -17.046 1.00 2.14 H new ATOM 0 HB3 GLN A 30 -2.792 5.837 -18.770 1.00 2.14 H new ATOM 0 HG2 GLN A 30 -3.740 8.243 -17.686 1.00 44.13 H new ATOM 0 HG3 GLN A 30 -2.543 7.698 -16.528 1.00 44.13 H new ATOM 0 HE21 GLN A 30 -2.892 7.670 -20.123 1.00 10.13 H new ATOM 0 HE22 GLN A 30 -1.293 8.345 -20.449 1.00 10.13 H new ATOM 456 N CYS A 31 -4.698 5.401 -20.299 1.00 3.31 N ATOM 457 CA CYS A 31 -4.941 4.593 -21.487 1.00 62.34 C ATOM 458 C CYS A 31 -3.775 4.701 -22.467 1.00 34.14 C ATOM 459 O CYS A 31 -3.482 5.780 -22.983 1.00 2.12 O ATOM 460 CB CYS A 31 -6.238 5.030 -22.171 1.00 2.21 C ATOM 461 SG CYS A 31 -7.738 4.260 -21.481 1.00 41.32 S ATOM 0 H CYS A 31 -4.213 6.280 -20.479 1.00 3.31 H new ATOM 0 HA CYS A 31 -5.035 3.553 -21.175 1.00 62.34 H new ATOM 0 HB2 CYS A 31 -6.330 6.113 -22.093 1.00 2.21 H new ATOM 0 HB3 CYS A 31 -6.175 4.791 -23.233 1.00 2.21 H new ATOM 466 N LEU A 32 -3.115 3.576 -22.718 1.00 10.01 N ATOM 467 CA LEU A 32 -1.981 3.543 -23.636 1.00 15.04 C ATOM 468 C LEU A 32 -2.173 2.467 -24.700 1.00 14.13 C ATOM 469 O LEU A 32 -2.152 1.273 -24.401 1.00 62.32 O ATOM 470 CB LEU A 32 -0.684 3.289 -22.866 1.00 11.42 C ATOM 471 CG LEU A 32 -0.351 4.294 -21.762 1.00 33.20 C ATOM 472 CD1 LEU A 32 0.998 3.973 -21.137 1.00 53.04 C ATOM 473 CD2 LEU A 32 -0.363 5.713 -22.311 1.00 30.00 C ATOM 0 H LEU A 32 -3.345 2.675 -22.299 1.00 10.01 H new ATOM 0 HA LEU A 32 -1.918 4.511 -24.132 1.00 15.04 H new ATOM 0 HB2 LEU A 32 -0.738 2.295 -22.421 1.00 11.42 H new ATOM 0 HB3 LEU A 32 0.141 3.275 -23.578 1.00 11.42 H new ATOM 0 HG LEU A 32 -1.114 4.220 -20.987 1.00 33.20 H new ATOM 0 HD11 LEU A 32 1.218 4.698 -20.354 1.00 53.04 H new ATOM 0 HD12 LEU A 32 0.971 2.972 -20.707 1.00 53.04 H new ATOM 0 HD13 LEU A 32 1.773 4.018 -21.902 1.00 53.04 H new ATOM 0 HD21 LEU A 32 -0.124 6.414 -21.512 1.00 30.00 H new ATOM 0 HD22 LEU A 32 0.378 5.802 -23.105 1.00 30.00 H new ATOM 0 HD23 LEU A 32 -1.352 5.940 -22.710 1.00 30.00 H new ATOM 485 N CYS A 33 -2.359 2.898 -25.943 1.00 12.32 N ATOM 486 CA CYS A 33 -2.553 1.973 -27.053 1.00 11.14 C ATOM 487 C CYS A 33 -1.737 2.403 -28.268 1.00 65.20 C ATOM 488 O CYS A 33 -1.313 3.554 -28.368 1.00 21.25 O ATOM 489 CB CYS A 33 -4.035 1.892 -27.423 1.00 73.32 C ATOM 490 SG CYS A 33 -4.795 3.502 -27.809 1.00 2.02 S ATOM 0 H CYS A 33 -2.379 3.883 -26.207 1.00 12.32 H new ATOM 0 HA CYS A 33 -2.210 0.988 -26.737 1.00 11.14 H new ATOM 0 HB2 CYS A 33 -4.148 1.233 -28.284 1.00 73.32 H new ATOM 0 HB3 CYS A 33 -4.580 1.434 -26.598 1.00 73.32 H new ATOM 495 N GLU A 34 -1.521 1.469 -29.189 1.00 44.03 N ATOM 496 CA GLU A 34 -0.755 1.752 -30.397 1.00 64.54 C ATOM 497 C GLU A 34 -1.538 2.664 -31.337 1.00 65.22 C ATOM 498 O GLU A 34 -2.749 2.831 -31.193 1.00 51.12 O ATOM 499 CB GLU A 34 -0.394 0.449 -31.116 1.00 13.43 C ATOM 500 CG GLU A 34 1.085 0.110 -31.054 1.00 64.41 C ATOM 501 CD GLU A 34 1.366 -1.128 -30.224 1.00 74.22 C ATOM 502 OE1 GLU A 34 1.278 -1.042 -28.982 1.00 25.34 O ATOM 503 OE2 GLU A 34 1.672 -2.183 -30.818 1.00 60.23 O ATOM 0 H GLU A 34 -1.865 0.511 -29.122 1.00 44.03 H new ATOM 0 HA GLU A 34 0.162 2.263 -30.103 1.00 64.54 H new ATOM 0 HB2 GLU A 34 -0.964 -0.369 -30.676 1.00 13.43 H new ATOM 0 HB3 GLU A 34 -0.698 0.524 -32.160 1.00 13.43 H new ATOM 0 HG2 GLU A 34 1.462 -0.042 -32.065 1.00 64.41 H new ATOM 0 HG3 GLU A 34 1.630 0.955 -30.635 1.00 64.41 H new ATOM 510 N THR A 35 -0.836 3.253 -32.301 1.00 14.21 N ATOM 511 CA THR A 35 -1.464 4.150 -33.263 1.00 64.35 C ATOM 512 C THR A 35 -2.515 3.419 -34.091 1.00 12.41 C ATOM 513 O THR A 35 -3.453 4.031 -34.599 1.00 55.51 O ATOM 514 CB THR A 35 -0.422 4.773 -34.212 1.00 73.12 C ATOM 515 OG1 THR A 35 0.566 5.483 -33.457 1.00 32.42 O ATOM 516 CG2 THR A 35 -1.088 5.718 -35.200 1.00 51.55 C ATOM 0 H THR A 35 0.167 3.125 -32.436 1.00 14.21 H new ATOM 0 HA THR A 35 -1.944 4.943 -32.690 1.00 64.35 H new ATOM 0 HB THR A 35 0.057 3.968 -34.769 1.00 73.12 H new ATOM 0 HG1 THR A 35 1.225 5.874 -34.067 1.00 32.42 H new ATOM 0 HG21 THR A 35 -0.333 6.146 -35.860 1.00 51.55 H new ATOM 0 HG22 THR A 35 -1.819 5.168 -35.793 1.00 51.55 H new ATOM 0 HG23 THR A 35 -1.590 6.518 -34.656 1.00 51.55 H new ATOM 524 N ASN A 36 -2.352 2.107 -34.221 1.00 72.22 N ATOM 525 CA ASN A 36 -3.289 1.293 -34.987 1.00 63.35 C ATOM 526 C ASN A 36 -4.709 1.449 -34.453 1.00 51.10 C ATOM 527 O ASN A 36 -5.673 1.459 -35.218 1.00 53.23 O ATOM 528 CB ASN A 36 -2.874 -0.179 -34.941 1.00 64.22 C ATOM 529 CG ASN A 36 -2.120 -0.607 -36.186 1.00 11.21 C ATOM 530 OD1 ASN A 36 -2.602 -1.429 -36.965 1.00 55.33 O ATOM 531 ND2 ASN A 36 -0.930 -0.049 -36.378 1.00 31.53 N ATOM 0 H ASN A 36 -1.580 1.585 -33.806 1.00 72.22 H new ATOM 0 HA ASN A 36 -3.269 1.637 -36.021 1.00 63.35 H new ATOM 0 HB2 ASN A 36 -2.249 -0.350 -34.064 1.00 64.22 H new ATOM 0 HB3 ASN A 36 -3.762 -0.801 -34.826 1.00 64.22 H new ATOM 0 HD21 ASN A 36 -0.376 -0.298 -37.198 1.00 31.53 H new ATOM 0 HD22 ASN A 36 -0.570 0.628 -35.706 1.00 31.53 H new ATOM 538 N TRP A 37 -4.829 1.571 -33.136 1.00 54.11 N ATOM 539 CA TRP A 37 -6.132 1.728 -32.499 1.00 71.31 C ATOM 540 C TRP A 37 -6.671 3.139 -32.703 1.00 15.23 C ATOM 541 O TRP A 37 -6.081 3.941 -33.425 1.00 10.32 O ATOM 542 CB TRP A 37 -6.033 1.417 -31.005 1.00 4.13 C ATOM 543 CG TRP A 37 -5.484 0.052 -30.717 1.00 2.41 C ATOM 544 CD1 TRP A 37 -4.188 -0.356 -30.856 1.00 71.12 C ATOM 545 CD2 TRP A 37 -6.216 -1.083 -30.243 1.00 22.12 C ATOM 546 NE1 TRP A 37 -4.070 -1.677 -30.497 1.00 75.23 N ATOM 547 CE2 TRP A 37 -5.300 -2.146 -30.116 1.00 41.13 C ATOM 548 CE3 TRP A 37 -7.555 -1.305 -29.911 1.00 21.02 C ATOM 549 CZ2 TRP A 37 -5.683 -3.409 -29.674 1.00 23.25 C ATOM 550 CZ3 TRP A 37 -7.933 -2.559 -29.472 1.00 32.52 C ATOM 551 CH2 TRP A 37 -7.000 -3.598 -29.356 1.00 31.45 C ATOM 0 H TRP A 37 -4.041 1.564 -32.489 1.00 54.11 H new ATOM 0 HA TRP A 37 -6.823 1.025 -32.964 1.00 71.31 H new ATOM 0 HB2 TRP A 37 -5.399 2.164 -30.527 1.00 4.13 H new ATOM 0 HB3 TRP A 37 -7.023 1.505 -30.557 1.00 4.13 H new ATOM 0 HD1 TRP A 37 -3.375 0.268 -31.198 1.00 71.12 H new ATOM 0 HE1 TRP A 37 -3.207 -2.220 -30.512 1.00 75.23 H new ATOM 0 HE3 TRP A 37 -8.281 -0.510 -29.996 1.00 21.02 H new ATOM 0 HZ2 TRP A 37 -4.966 -4.212 -29.585 1.00 23.25 H new ATOM 0 HZ3 TRP A 37 -8.966 -2.742 -29.214 1.00 32.52 H new ATOM 0 HH2 TRP A 37 -7.327 -4.567 -29.009 1.00 31.45 H new ATOM 562 N GLY A 38 -7.797 3.436 -32.061 1.00 14.51 N ATOM 563 CA GLY A 38 -8.397 4.752 -32.185 1.00 41.22 C ATOM 564 C GLY A 38 -9.196 5.144 -30.958 1.00 24.32 C ATOM 565 O GLY A 38 -9.672 4.284 -30.218 1.00 62.21 O ATOM 0 H GLY A 38 -8.304 2.789 -31.457 1.00 14.51 H new ATOM 0 HA2 GLY A 38 -7.613 5.490 -32.355 1.00 41.22 H new ATOM 0 HA3 GLY A 38 -9.048 4.770 -33.059 1.00 41.22 H new ATOM 569 N GLY A 39 -9.342 6.447 -30.739 1.00 44.23 N ATOM 570 CA GLY A 39 -10.087 6.928 -29.591 1.00 31.12 C ATOM 571 C GLY A 39 -9.319 6.769 -28.293 1.00 75.24 C ATOM 572 O GLY A 39 -8.216 6.224 -28.281 1.00 41.43 O ATOM 0 H GLY A 39 -8.957 7.178 -31.337 1.00 44.23 H new ATOM 0 HA2 GLY A 39 -10.334 7.980 -29.737 1.00 31.12 H new ATOM 0 HA3 GLY A 39 -11.030 6.386 -29.520 1.00 31.12 H new ATOM 576 N GLN A 40 -9.904 7.246 -27.199 1.00 50.34 N ATOM 577 CA GLN A 40 -9.266 7.156 -25.892 1.00 2.05 C ATOM 578 C GLN A 40 -9.381 5.744 -25.326 1.00 14.53 C ATOM 579 O GLN A 40 -8.444 5.231 -24.713 1.00 14.34 O ATOM 580 CB GLN A 40 -9.895 8.159 -24.923 1.00 43.53 C ATOM 581 CG GLN A 40 -8.936 9.246 -24.466 1.00 4.53 C ATOM 582 CD GLN A 40 -8.324 8.952 -23.110 1.00 40.31 C ATOM 583 OE1 GLN A 40 -7.135 8.648 -23.005 1.00 75.13 O ATOM 584 NE2 GLN A 40 -9.135 9.042 -22.062 1.00 61.14 N ATOM 0 H GLN A 40 -10.818 7.698 -27.192 1.00 50.34 H new ATOM 0 HA GLN A 40 -8.209 7.394 -26.015 1.00 2.05 H new ATOM 0 HB2 GLN A 40 -10.756 8.624 -25.403 1.00 43.53 H new ATOM 0 HB3 GLN A 40 -10.267 7.624 -24.050 1.00 43.53 H new ATOM 0 HG2 GLN A 40 -8.141 9.357 -25.203 1.00 4.53 H new ATOM 0 HG3 GLN A 40 -9.466 10.198 -24.423 1.00 4.53 H new ATOM 0 HE21 GLN A 40 -10.114 9.297 -22.195 1.00 61.14 H new ATOM 0 HE22 GLN A 40 -8.779 8.856 -21.124 1.00 61.14 H new ATOM 593 N LEU A 41 -10.536 5.122 -25.535 1.00 21.53 N ATOM 594 CA LEU A 41 -10.775 3.768 -25.045 1.00 43.21 C ATOM 595 C LEU A 41 -9.929 2.755 -25.810 1.00 52.22 C ATOM 596 O LEU A 41 -9.614 1.681 -25.298 1.00 64.21 O ATOM 597 CB LEU A 41 -12.257 3.413 -25.173 1.00 21.42 C ATOM 598 CG LEU A 41 -13.247 4.513 -24.790 1.00 3.40 C ATOM 599 CD1 LEU A 41 -14.674 3.991 -24.845 1.00 61.11 C ATOM 600 CD2 LEU A 41 -12.929 5.058 -23.405 1.00 33.01 C ATOM 0 H LEU A 41 -11.321 5.533 -26.040 1.00 21.53 H new ATOM 0 HA LEU A 41 -10.489 3.732 -23.994 1.00 43.21 H new ATOM 0 HB2 LEU A 41 -12.452 3.120 -26.205 1.00 21.42 H new ATOM 0 HB3 LEU A 41 -12.456 2.540 -24.551 1.00 21.42 H new ATOM 0 HG LEU A 41 -13.152 5.326 -25.509 1.00 3.40 H new ATOM 0 HD11 LEU A 41 -15.364 4.788 -24.569 1.00 61.11 H new ATOM 0 HD12 LEU A 41 -14.898 3.651 -25.856 1.00 61.11 H new ATOM 0 HD13 LEU A 41 -14.784 3.159 -24.149 1.00 61.11 H new ATOM 0 HD21 LEU A 41 -13.644 5.840 -23.149 1.00 33.01 H new ATOM 0 HD22 LEU A 41 -12.994 4.253 -22.673 1.00 33.01 H new ATOM 0 HD23 LEU A 41 -11.921 5.472 -23.400 1.00 33.01 H new ATOM 612 N CYS A 42 -9.563 3.105 -27.039 1.00 13.43 N ATOM 613 CA CYS A 42 -8.753 2.229 -27.875 1.00 24.51 C ATOM 614 C CYS A 42 -9.457 0.895 -28.107 1.00 62.15 C ATOM 615 O CYS A 42 -9.011 -0.147 -27.625 1.00 52.43 O ATOM 616 CB CYS A 42 -7.387 1.991 -27.227 1.00 72.31 C ATOM 617 SG CYS A 42 -6.547 3.513 -26.683 1.00 70.31 S ATOM 0 H CYS A 42 -9.815 3.991 -27.478 1.00 13.43 H new ATOM 0 HA CYS A 42 -8.611 2.717 -28.839 1.00 24.51 H new ATOM 0 HB2 CYS A 42 -7.514 1.332 -26.368 1.00 72.31 H new ATOM 0 HB3 CYS A 42 -6.746 1.469 -27.937 1.00 72.31 H new ATOM 622 N ASP A 43 -10.558 0.935 -28.849 1.00 51.32 N ATOM 623 CA ASP A 43 -11.324 -0.269 -29.147 1.00 62.54 C ATOM 624 C ASP A 43 -11.326 -0.555 -30.646 1.00 11.10 C ATOM 625 O ASP A 43 -10.718 0.175 -31.429 1.00 63.20 O ATOM 626 CB ASP A 43 -12.760 -0.125 -28.641 1.00 22.21 C ATOM 627 CG ASP A 43 -13.549 0.905 -29.424 1.00 51.30 C ATOM 628 OD1 ASP A 43 -13.072 2.053 -29.543 1.00 24.10 O ATOM 629 OD2 ASP A 43 -14.645 0.565 -29.917 1.00 61.43 O ATOM 0 H ASP A 43 -10.940 1.789 -29.255 1.00 51.32 H new ATOM 0 HA ASP A 43 -10.850 -1.107 -28.636 1.00 62.54 H new ATOM 0 HB2 ASP A 43 -13.263 -1.090 -28.705 1.00 22.21 H new ATOM 0 HB3 ASP A 43 -12.745 0.157 -27.588 1.00 22.21 H new ATOM 634 N LYS A 44 -12.014 -1.622 -31.039 1.00 5.12 N ATOM 635 CA LYS A 44 -12.096 -2.005 -32.443 1.00 60.21 C ATOM 636 C LYS A 44 -12.608 -0.847 -33.294 1.00 30.31 C ATOM 637 O LYS A 44 -13.134 0.135 -32.770 1.00 51.25 O ATOM 638 CB LYS A 44 -13.014 -3.219 -32.609 1.00 4.41 C ATOM 639 CG LYS A 44 -12.548 -4.443 -31.839 1.00 54.34 C ATOM 640 CD LYS A 44 -11.297 -5.046 -32.455 1.00 72.22 C ATOM 641 CE LYS A 44 -11.433 -6.551 -32.633 1.00 15.32 C ATOM 642 NZ LYS A 44 -10.821 -7.300 -31.501 1.00 74.51 N ATOM 0 H LYS A 44 -12.523 -2.237 -30.404 1.00 5.12 H new ATOM 0 HA LYS A 44 -11.093 -2.266 -32.782 1.00 60.21 H new ATOM 0 HB2 LYS A 44 -14.018 -2.953 -32.279 1.00 4.41 H new ATOM 0 HB3 LYS A 44 -13.083 -3.470 -33.667 1.00 4.41 H new ATOM 0 HG2 LYS A 44 -12.349 -4.168 -30.803 1.00 54.34 H new ATOM 0 HG3 LYS A 44 -13.343 -5.189 -31.824 1.00 54.34 H new ATOM 0 HD2 LYS A 44 -11.105 -4.580 -33.422 1.00 72.22 H new ATOM 0 HD3 LYS A 44 -10.437 -4.830 -31.821 1.00 72.22 H new ATOM 0 HE2 LYS A 44 -12.488 -6.813 -32.714 1.00 15.32 H new ATOM 0 HE3 LYS A 44 -10.957 -6.851 -33.567 1.00 15.32 H new ATOM 0 HZ1 LYS A 44 -10.934 -8.322 -31.659 1.00 74.51 H new ATOM 0 HZ2 LYS A 44 -9.809 -7.069 -31.439 1.00 74.51 H new ATOM 0 HZ3 LYS A 44 -11.292 -7.033 -30.613 1.00 74.51 H new TER 656 LYS A 44