USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 38 HIS HE2 : A 38 HIS NE2 : A1050 ZNZN :(H bumps) USER MOD Single : A 28 GLN : amide:sc= 1.17 K(o=1.2,f=-0.0058) USER MOD Single : A 32 LYS NZ :NH3+ 169:sc= 1.3 (180deg=1.18) USER MOD Single : A 35 LYS NZ :NH3+ -120:sc= 0.0746 (180deg=-0.121) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -175:sc= 0.632 (180deg=0.623) USER MOD Single : A 47 GLN : amide:sc= 1.01 K(o=1,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -9.529 -0.679 0.332 1.00 0.00 N ATOM 2 CA ARG A 23 -10.170 0.602 -0.056 1.00 0.00 C ATOM 3 C ARG A 23 -9.128 1.663 -0.423 1.00 0.00 C ATOM 4 O ARG A 23 -8.887 1.856 -1.614 1.00 0.00 O ATOM 5 CB ARG A 23 -11.219 1.066 0.977 1.00 0.00 C ATOM 6 CG ARG A 23 -12.584 0.428 0.649 1.00 0.00 C ATOM 7 CD ARG A 23 -13.630 0.633 1.750 1.00 0.00 C ATOM 8 NE ARG A 23 -13.363 -0.223 2.919 1.00 0.00 N ATOM 9 CZ ARG A 23 -14.132 -0.394 3.973 1.00 0.00 C ATOM 10 NH1 ARG A 23 -15.268 0.224 4.124 1.00 0.00 N ATOM 11 NH2 ARG A 23 -13.745 -1.212 4.903 1.00 0.00 N ATOM 0 HA ARG A 23 -10.741 0.430 -0.968 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.905 0.782 1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.301 2.153 0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.960 0.850 -0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.447 -0.640 0.482 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.635 1.679 2.058 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -14.622 0.412 1.356 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.484 -0.741 2.910 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -15.595 0.872 3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.831 0.060 4.959 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.859 -1.709 4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.327 -1.358 5.728 1.00 0.00 H new ATOM 27 N ALA A 24 -8.503 2.347 0.547 1.00 0.00 N ATOM 28 CA ALA A 24 -7.567 3.454 0.290 1.00 0.00 C ATOM 29 C ALA A 24 -6.390 3.494 1.298 1.00 0.00 C ATOM 30 O ALA A 24 -6.583 3.146 2.467 1.00 0.00 O ATOM 31 CB ALA A 24 -8.366 4.766 0.336 1.00 0.00 C ATOM 0 H ALA A 24 -8.633 2.147 1.539 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.113 3.308 -0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.697 5.606 0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.144 4.745 -0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.824 4.879 1.319 1.00 0.00 H new ATOM 37 N PRO A 25 -5.184 3.943 0.885 1.00 0.00 N ATOM 38 CA PRO A 25 -3.971 3.905 1.712 1.00 0.00 C ATOM 39 C PRO A 25 -3.874 5.008 2.781 1.00 0.00 C ATOM 40 O PRO A 25 -3.119 4.858 3.745 1.00 0.00 O ATOM 41 CB PRO A 25 -2.816 4.015 0.710 1.00 0.00 C ATOM 42 CG PRO A 25 -3.403 4.861 -0.416 1.00 0.00 C ATOM 43 CD PRO A 25 -4.850 4.378 -0.469 1.00 0.00 C ATOM 0 HA PRO A 25 -3.960 2.987 2.300 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.942 4.490 1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.499 3.035 0.353 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.338 5.927 -0.199 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.885 4.696 -1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.515 5.177 -0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.961 3.559 -1.180 1.00 0.00 H new ATOM 51 N ARG A 26 -4.628 6.111 2.648 1.00 0.00 N ATOM 52 CA ARG A 26 -4.543 7.298 3.530 1.00 0.00 C ATOM 53 C ARG A 26 -4.773 6.995 5.017 1.00 0.00 C ATOM 54 O ARG A 26 -4.162 7.642 5.868 1.00 0.00 O ATOM 55 CB ARG A 26 -5.509 8.384 3.005 1.00 0.00 C ATOM 56 CG ARG A 26 -5.580 9.668 3.853 1.00 0.00 C ATOM 57 CD ARG A 26 -4.226 10.376 4.020 1.00 0.00 C ATOM 58 NE ARG A 26 -4.313 11.494 4.980 1.00 0.00 N ATOM 59 CZ ARG A 26 -4.176 11.429 6.296 1.00 0.00 C ATOM 60 NH1 ARG A 26 -3.979 10.308 6.933 1.00 0.00 N ATOM 61 NH2 ARG A 26 -4.240 12.514 7.013 1.00 0.00 N ATOM 0 H ARG A 26 -5.328 6.210 1.913 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.517 7.663 3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.210 8.653 1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.509 7.956 2.939 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.286 10.358 3.392 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.974 9.420 4.839 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.479 9.659 4.362 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.889 10.751 3.054 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.499 12.417 4.587 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.924 9.430 6.416 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.879 10.309 7.948 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.396 13.415 6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.134 12.463 8.026 1.00 0.00 H new ATOM 75 N ARG A 27 -5.607 5.999 5.333 1.00 0.00 N ATOM 76 CA ARG A 27 -5.875 5.509 6.705 1.00 0.00 C ATOM 77 C ARG A 27 -4.707 4.753 7.360 1.00 0.00 C ATOM 78 O ARG A 27 -4.751 4.483 8.560 1.00 0.00 O ATOM 79 CB ARG A 27 -7.139 4.627 6.679 1.00 0.00 C ATOM 80 CG ARG A 27 -6.900 3.247 6.039 1.00 0.00 C ATOM 81 CD ARG A 27 -8.212 2.491 5.846 1.00 0.00 C ATOM 82 NE ARG A 27 -7.970 1.163 5.258 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.889 0.279 4.932 1.00 0.00 C ATOM 84 NH1 ARG A 27 -10.161 0.471 5.123 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.576 -0.851 4.382 1.00 0.00 N ATOM 0 H ARG A 27 -6.135 5.490 4.624 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.020 6.392 7.328 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.500 4.490 7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.925 5.145 6.129 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.404 3.371 5.076 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.230 2.662 6.669 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.718 2.382 6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.875 3.065 5.199 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.998 0.904 5.087 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.488 1.341 5.544 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.832 -0.248 4.852 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.599 -1.072 4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.307 -1.520 4.139 1.00 0.00 H new ATOM 99 N GLN A 28 -3.701 4.370 6.571 1.00 0.00 N ATOM 100 CA GLN A 28 -2.739 3.307 6.889 1.00 0.00 C ATOM 101 C GLN A 28 -1.273 3.751 6.747 1.00 0.00 C ATOM 102 O GLN A 28 -0.378 3.112 7.305 1.00 0.00 O ATOM 103 CB GLN A 28 -3.034 2.142 5.920 1.00 0.00 C ATOM 104 CG GLN A 28 -2.496 0.774 6.359 1.00 0.00 C ATOM 105 CD GLN A 28 -3.237 0.229 7.577 1.00 0.00 C ATOM 106 OE1 GLN A 28 -2.722 0.190 8.687 1.00 0.00 O ATOM 107 NE2 GLN A 28 -4.467 -0.209 7.415 1.00 0.00 N ATOM 0 H GLN A 28 -3.526 4.803 5.664 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.858 3.019 7.934 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.113 2.065 5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.611 2.385 4.945 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.587 0.068 5.534 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.434 0.860 6.590 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.902 -0.179 6.493 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.986 -0.578 8.212 1.00 0.00 H new ATOM 116 N GLY A 29 -1.006 4.806 5.963 1.00 0.00 N ATOM 117 CA GLY A 29 0.346 5.182 5.527 1.00 0.00 C ATOM 118 C GLY A 29 1.105 4.036 4.837 1.00 0.00 C ATOM 119 O GLY A 29 2.334 4.003 4.886 1.00 0.00 O ATOM 0 H GLY A 29 -1.732 5.429 5.610 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.277 6.027 4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.918 5.519 6.391 1.00 0.00 H new ATOM 123 N CYS A 30 0.366 3.082 4.254 1.00 0.00 N ATOM 124 CA CYS A 30 0.814 1.775 3.766 1.00 0.00 C ATOM 125 C CYS A 30 1.637 0.908 4.756 1.00 0.00 C ATOM 126 O CYS A 30 2.323 -0.018 4.322 1.00 0.00 O ATOM 127 CB CYS A 30 1.484 1.968 2.393 1.00 0.00 C ATOM 128 SG CYS A 30 0.222 2.184 1.110 1.00 0.00 S ATOM 0 H CYS A 30 -0.634 3.216 4.101 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.077 1.156 3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.140 2.838 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.108 1.105 2.159 1.00 0.00 H new ATOM 133 N TRP A 31 1.592 1.139 6.074 1.00 0.00 N ATOM 134 CA TRP A 31 2.420 0.368 7.020 1.00 0.00 C ATOM 135 C TRP A 31 2.066 -1.137 7.072 1.00 0.00 C ATOM 136 O TRP A 31 2.960 -1.986 7.057 1.00 0.00 O ATOM 137 CB TRP A 31 2.380 1.013 8.408 1.00 0.00 C ATOM 138 CG TRP A 31 3.498 0.568 9.301 1.00 0.00 C ATOM 139 CD1 TRP A 31 3.378 -0.201 10.408 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.931 0.819 9.144 1.00 0.00 C ATOM 141 NE1 TRP A 31 4.630 -0.441 10.945 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.625 0.152 10.198 1.00 0.00 C ATOM 143 CE3 TRP A 31 5.715 1.535 8.210 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.024 0.185 10.316 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.120 1.573 8.317 1.00 0.00 C ATOM 146 CH2 TRP A 31 7.774 0.900 9.365 1.00 0.00 C ATOM 0 H TRP A 31 0.999 1.845 6.510 1.00 0.00 H new ATOM 0 HA TRP A 31 3.443 0.404 6.646 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.421 2.097 8.299 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.428 0.776 8.884 1.00 0.00 H new ATOM 0 HD1 TRP A 31 2.447 -0.571 10.811 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.796 -0.989 11.789 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.229 2.061 7.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.517 -0.332 11.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.698 2.123 7.589 1.00 0.00 H new ATOM 0 HH2 TRP A 31 8.851 0.932 9.439 1.00 0.00 H new ATOM 157 N LYS A 32 0.767 -1.475 7.035 1.00 0.00 N ATOM 158 CA LYS A 32 0.241 -2.843 6.804 1.00 0.00 C ATOM 159 C LYS A 32 0.593 -3.382 5.404 1.00 0.00 C ATOM 160 O LYS A 32 0.862 -4.569 5.223 1.00 0.00 O ATOM 161 CB LYS A 32 -1.294 -2.794 6.980 1.00 0.00 C ATOM 162 CG LYS A 32 -2.000 -4.160 6.856 1.00 0.00 C ATOM 163 CD LYS A 32 -3.536 -4.052 6.852 1.00 0.00 C ATOM 164 CE LYS A 32 -4.058 -3.390 5.566 1.00 0.00 C ATOM 165 NZ LYS A 32 -5.542 -3.377 5.499 1.00 0.00 N ATOM 0 H LYS A 32 0.026 -0.787 7.168 1.00 0.00 H new ATOM 0 HA LYS A 32 0.702 -3.522 7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.521 -2.370 7.958 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.710 -2.116 6.235 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.674 -4.648 5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.689 -4.798 7.683 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.971 -5.047 6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.862 -3.474 7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.685 -2.367 5.510 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.662 -3.921 4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.849 -2.764 4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.891 -4.343 5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.927 -3.015 6.395 1.00 0.00 H new ATOM 179 N CYS A 33 0.541 -2.482 4.424 1.00 0.00 N ATOM 180 CA CYS A 33 0.530 -2.723 2.985 1.00 0.00 C ATOM 181 C CYS A 33 1.918 -3.098 2.409 1.00 0.00 C ATOM 182 O CYS A 33 2.046 -4.001 1.573 1.00 0.00 O ATOM 183 CB CYS A 33 0.008 -1.394 2.425 1.00 0.00 C ATOM 184 SG CYS A 33 -0.487 -1.525 0.715 1.00 0.00 S ATOM 0 H CYS A 33 0.502 -1.485 4.635 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.083 -3.582 2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.841 -1.060 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.783 -0.634 2.519 1.00 0.00 H new ATOM 189 N GLY A 34 2.966 -2.414 2.882 1.00 0.00 N ATOM 190 CA GLY A 34 4.365 -2.654 2.510 1.00 0.00 C ATOM 191 C GLY A 34 5.253 -1.405 2.405 1.00 0.00 C ATOM 192 O GLY A 34 6.265 -1.460 1.707 1.00 0.00 O ATOM 0 H GLY A 34 2.861 -1.655 3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.806 -3.329 3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.382 -3.171 1.550 1.00 0.00 H new ATOM 196 N LYS A 35 4.907 -0.280 3.049 1.00 0.00 N ATOM 197 CA LYS A 35 5.610 1.026 2.977 1.00 0.00 C ATOM 198 C LYS A 35 7.140 0.962 3.117 1.00 0.00 C ATOM 199 O LYS A 35 7.846 1.796 2.551 1.00 0.00 O ATOM 200 CB LYS A 35 5.008 1.947 4.054 1.00 0.00 C ATOM 201 CG LYS A 35 5.505 3.401 4.074 1.00 0.00 C ATOM 202 CD LYS A 35 5.157 4.160 2.782 1.00 0.00 C ATOM 203 CE LYS A 35 5.403 5.669 2.913 1.00 0.00 C ATOM 204 NZ LYS A 35 4.431 6.313 3.836 1.00 0.00 N ATOM 0 H LYS A 35 4.094 -0.246 3.664 1.00 0.00 H new ATOM 0 HA LYS A 35 5.453 1.413 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.926 1.959 3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.208 1.505 5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.066 3.920 4.926 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.585 3.410 4.217 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.754 3.766 1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.111 3.984 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.416 5.841 3.276 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.333 6.135 1.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.893 7.040 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.776 5.595 4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.943 6.755 4.626 1.00 0.00 H new ATOM 218 N THR A 36 7.653 -0.040 3.829 1.00 0.00 N ATOM 219 CA THR A 36 9.086 -0.351 3.983 1.00 0.00 C ATOM 220 C THR A 36 9.838 -0.617 2.665 1.00 0.00 C ATOM 221 O THR A 36 11.066 -0.507 2.645 1.00 0.00 O ATOM 222 CB THR A 36 9.270 -1.555 4.920 1.00 0.00 C ATOM 223 OG1 THR A 36 8.504 -2.651 4.456 1.00 0.00 O ATOM 224 CG2 THR A 36 8.807 -1.246 6.346 1.00 0.00 C ATOM 0 H THR A 36 7.059 -0.692 4.341 1.00 0.00 H new ATOM 0 HA THR A 36 9.527 0.551 4.407 1.00 0.00 H new ATOM 0 HB THR A 36 10.335 -1.788 4.927 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.628 -3.415 5.057 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.955 -2.124 6.975 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.386 -0.413 6.744 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.750 -0.981 6.336 1.00 0.00 H new ATOM 232 N GLY A 37 9.145 -0.919 1.555 1.00 0.00 N ATOM 233 CA GLY A 37 9.772 -1.069 0.230 1.00 0.00 C ATOM 234 C GLY A 37 8.852 -1.277 -0.987 1.00 0.00 C ATOM 235 O GLY A 37 9.364 -1.393 -2.104 1.00 0.00 O ATOM 0 H GLY A 37 8.136 -1.066 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.376 -0.181 0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.457 -1.915 0.279 1.00 0.00 H new ATOM 239 N HIS A 38 7.526 -1.354 -0.819 1.00 0.00 N ATOM 240 CA HIS A 38 6.571 -1.601 -1.911 1.00 0.00 C ATOM 241 C HIS A 38 6.401 -0.414 -2.885 1.00 0.00 C ATOM 242 O HIS A 38 6.873 0.699 -2.635 1.00 0.00 O ATOM 243 CB HIS A 38 5.219 -2.074 -1.329 1.00 0.00 C ATOM 244 CG HIS A 38 4.233 -1.014 -0.875 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.441 0.344 -0.745 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.910 -1.235 -0.595 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.270 0.923 -0.428 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.298 -0.003 -0.324 1.00 0.00 N ATOM 0 H HIS A 38 7.078 -1.245 0.091 1.00 0.00 H new ATOM 0 HA HIS A 38 6.994 -2.395 -2.526 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.727 -2.688 -2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.429 -2.722 -0.478 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.331 0.826 -0.868 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.420 -2.198 -0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.129 1.983 -0.278 1.00 0.00 H new ATOM 256 N VAL A 39 5.632 -0.641 -3.954 1.00 0.00 N ATOM 257 CA VAL A 39 5.221 0.349 -4.968 1.00 0.00 C ATOM 258 C VAL A 39 3.701 0.236 -5.174 1.00 0.00 C ATOM 259 O VAL A 39 3.110 -0.799 -4.857 1.00 0.00 O ATOM 260 CB VAL A 39 6.010 0.119 -6.284 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.720 1.174 -7.362 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.530 0.147 -6.049 1.00 0.00 C ATOM 0 H VAL A 39 5.256 -1.569 -4.151 1.00 0.00 H new ATOM 0 HA VAL A 39 5.449 1.361 -4.634 1.00 0.00 H new ATOM 0 HB VAL A 39 5.676 -0.860 -6.627 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.305 0.952 -8.255 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.659 1.158 -7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.990 2.161 -6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.047 -0.018 -6.994 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.817 1.117 -5.642 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.804 -0.638 -5.344 1.00 0.00 H new ATOM 272 N MET A 40 3.046 1.269 -5.714 1.00 0.00 N ATOM 273 CA MET A 40 1.581 1.316 -5.911 1.00 0.00 C ATOM 274 C MET A 40 1.003 0.166 -6.764 1.00 0.00 C ATOM 275 O MET A 40 -0.180 -0.160 -6.637 1.00 0.00 O ATOM 276 CB MET A 40 1.161 2.678 -6.488 1.00 0.00 C ATOM 277 CG MET A 40 1.596 3.878 -5.631 1.00 0.00 C ATOM 278 SD MET A 40 1.225 3.803 -3.849 1.00 0.00 S ATOM 279 CE MET A 40 -0.586 3.681 -3.871 1.00 0.00 C ATOM 0 H MET A 40 3.521 2.113 -6.034 1.00 0.00 H new ATOM 0 HA MET A 40 1.152 1.180 -4.918 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.584 2.785 -7.487 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.077 2.696 -6.598 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.672 4.004 -5.747 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.124 4.773 -6.037 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.959 3.627 -2.848 1.00 0.00 H new ATOM 0 HE2 MET A 40 -1.004 4.559 -4.364 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.884 2.784 -4.414 1.00 0.00 H new ATOM 289 N ALA A 41 1.825 -0.486 -7.598 1.00 0.00 N ATOM 290 CA ALA A 41 1.474 -1.712 -8.322 1.00 0.00 C ATOM 291 C ALA A 41 1.326 -2.948 -7.403 1.00 0.00 C ATOM 292 O ALA A 41 0.452 -3.789 -7.630 1.00 0.00 O ATOM 293 CB ALA A 41 2.548 -1.952 -9.392 1.00 0.00 C ATOM 0 H ALA A 41 2.774 -0.167 -7.791 1.00 0.00 H new ATOM 0 HA ALA A 41 0.493 -1.573 -8.776 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.312 -2.860 -9.947 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.575 -1.104 -10.077 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.521 -2.063 -8.913 1.00 0.00 H new ATOM 299 N LYS A 42 2.125 -3.041 -6.331 1.00 0.00 N ATOM 300 CA LYS A 42 2.065 -4.097 -5.299 1.00 0.00 C ATOM 301 C LYS A 42 0.920 -3.830 -4.311 1.00 0.00 C ATOM 302 O LYS A 42 0.076 -4.700 -4.112 1.00 0.00 O ATOM 303 CB LYS A 42 3.454 -4.151 -4.620 1.00 0.00 C ATOM 304 CG LYS A 42 3.771 -5.341 -3.696 1.00 0.00 C ATOM 305 CD LYS A 42 2.995 -5.367 -2.368 1.00 0.00 C ATOM 306 CE LYS A 42 3.738 -6.193 -1.309 1.00 0.00 C ATOM 307 NZ LYS A 42 2.985 -6.273 -0.026 1.00 0.00 N ATOM 0 H LYS A 42 2.861 -2.359 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 42 1.845 -5.071 -5.737 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.209 -4.131 -5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.575 -3.237 -4.038 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.564 -6.265 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.838 -5.333 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.854 -4.349 -2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.003 -5.788 -2.531 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.910 -7.199 -1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.717 -5.750 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.561 -6.767 0.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.769 -5.313 0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.098 -6.795 -0.176 1.00 0.00 H new ATOM 321 N CYS A 43 0.898 -2.612 -3.757 1.00 0.00 N ATOM 322 CA CYS A 43 0.000 -2.027 -2.747 1.00 0.00 C ATOM 323 C CYS A 43 -1.349 -2.762 -2.471 1.00 0.00 C ATOM 324 O CYS A 43 -2.373 -2.417 -3.070 1.00 0.00 O ATOM 325 CB CYS A 43 -0.145 -0.548 -3.153 1.00 0.00 C ATOM 326 SG CYS A 43 -0.934 0.482 -1.890 1.00 0.00 S ATOM 0 H CYS A 43 1.597 -1.925 -4.041 1.00 0.00 H new ATOM 0 HA CYS A 43 0.446 -2.145 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.843 -0.143 -3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.727 -0.489 -4.073 1.00 0.00 H new ATOM 331 N PRO A 44 -1.395 -3.785 -1.587 1.00 0.00 N ATOM 332 CA PRO A 44 -2.624 -4.510 -1.252 1.00 0.00 C ATOM 333 C PRO A 44 -3.747 -3.677 -0.620 1.00 0.00 C ATOM 334 O PRO A 44 -4.905 -4.065 -0.742 1.00 0.00 O ATOM 335 CB PRO A 44 -2.203 -5.636 -0.301 1.00 0.00 C ATOM 336 CG PRO A 44 -0.738 -5.865 -0.656 1.00 0.00 C ATOM 337 CD PRO A 44 -0.264 -4.447 -0.955 1.00 0.00 C ATOM 0 HA PRO A 44 -3.066 -4.861 -2.184 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.324 -5.347 0.743 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.799 -6.536 -0.454 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.184 -6.316 0.167 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.624 -6.524 -1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.032 -3.931 -0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.605 -4.454 -1.613 1.00 0.00 H new ATOM 345 N GLU A 45 -3.473 -2.549 0.049 1.00 0.00 N ATOM 346 CA GLU A 45 -4.487 -1.736 0.760 1.00 0.00 C ATOM 347 C GLU A 45 -5.570 -1.119 -0.155 1.00 0.00 C ATOM 348 O GLU A 45 -6.642 -0.721 0.316 1.00 0.00 O ATOM 349 CB GLU A 45 -3.769 -0.694 1.641 1.00 0.00 C ATOM 350 CG GLU A 45 -4.636 0.199 2.548 1.00 0.00 C ATOM 351 CD GLU A 45 -5.406 -0.534 3.658 1.00 0.00 C ATOM 352 OE1 GLU A 45 -6.045 -1.586 3.427 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.447 -0.044 4.807 1.00 0.00 O ATOM 0 H GLU A 45 -2.531 -2.165 0.117 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.061 -2.407 1.399 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.058 -1.224 2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.190 -0.044 0.986 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.994 0.949 3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.353 0.733 1.924 1.00 0.00 H new ATOM 360 N ARG A 46 -5.376 -1.154 -1.482 1.00 0.00 N ATOM 361 CA ARG A 46 -6.453 -0.998 -2.485 1.00 0.00 C ATOM 362 C ARG A 46 -7.640 -1.938 -2.220 1.00 0.00 C ATOM 363 O ARG A 46 -8.793 -1.545 -2.383 1.00 0.00 O ATOM 364 CB ARG A 46 -5.907 -1.320 -3.887 1.00 0.00 C ATOM 365 CG ARG A 46 -4.727 -0.454 -4.368 1.00 0.00 C ATOM 366 CD ARG A 46 -4.199 -0.906 -5.746 1.00 0.00 C ATOM 367 NE ARG A 46 -4.002 -2.371 -5.823 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.908 -3.056 -6.091 1.00 0.00 C ATOM 369 NH1 ARG A 46 -1.776 -2.514 -6.424 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.952 -4.353 -6.039 1.00 0.00 N ATOM 0 H ARG A 46 -4.456 -1.293 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.799 0.034 -2.417 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.595 -2.364 -3.903 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.722 -1.220 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.042 0.588 -4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.920 -0.503 -3.637 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.900 -0.595 -6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.254 -0.404 -5.952 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.834 -2.932 -5.642 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.697 -1.499 -6.491 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.966 -3.103 -6.619 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.823 -4.824 -5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.116 -4.900 -6.243 1.00 0.00 H new ATOM 384 N GLN A 47 -7.360 -3.158 -1.757 1.00 0.00 N ATOM 385 CA GLN A 47 -8.262 -4.323 -1.741 1.00 0.00 C ATOM 386 C GLN A 47 -8.342 -5.025 -0.366 1.00 0.00 C ATOM 387 O GLN A 47 -9.340 -5.683 -0.072 1.00 0.00 O ATOM 388 CB GLN A 47 -7.738 -5.323 -2.792 1.00 0.00 C ATOM 389 CG GLN A 47 -7.837 -4.828 -4.249 1.00 0.00 C ATOM 390 CD GLN A 47 -6.727 -5.406 -5.123 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.673 -4.808 -5.307 1.00 0.00 O ATOM 392 NE2 GLN A 47 -6.901 -6.582 -5.688 1.00 0.00 N ATOM 0 H GLN A 47 -6.447 -3.377 -1.359 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.271 -3.974 -1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.696 -5.552 -2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.296 -6.255 -2.699 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.807 -5.107 -4.662 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.784 -3.739 -4.267 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.772 -7.093 -5.545 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.165 -6.983 -6.269 1.00 0.00 H new ATOM 401 N ALA A 48 -7.325 -4.876 0.493 1.00 0.00 N ATOM 402 CA ALA A 48 -7.164 -5.543 1.795 1.00 0.00 C ATOM 403 C ALA A 48 -8.052 -4.985 2.941 1.00 0.00 C ATOM 404 O ALA A 48 -7.656 -5.011 4.113 1.00 0.00 O ATOM 405 CB ALA A 48 -5.666 -5.510 2.146 1.00 0.00 C ATOM 0 H ALA A 48 -6.546 -4.250 0.287 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.523 -6.567 1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.507 -5.997 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.100 -6.034 1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.328 -4.475 2.203 1.00 0.00 H new ATOM 411 N GLY A 49 -9.232 -4.444 2.610 1.00 0.00 N ATOM 412 CA GLY A 49 -10.266 -3.956 3.538 1.00 0.00 C ATOM 413 C GLY A 49 -10.920 -2.668 3.070 1.00 0.00 C ATOM 414 O GLY A 49 -11.212 -1.825 3.943 1.00 0.00 O ATOM 415 OXT GLY A 49 -11.051 -2.446 1.851 1.00 0.00 O ATOM 0 H GLY A 49 -9.508 -4.328 1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.031 -4.723 3.658 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.820 -3.795 4.519 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.280 0.349 -0.085 1.00 0.00 ZN