USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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= 1.52 K(o=1.5,f=-9.8!) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= 1.08 (180deg=0.871) USER MOD Single : A 35 LYS NZ :NH3+ -111:sc= 0.777 (180deg=0.00095) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl -175:sc= 0 (180deg=-0.0327) USER MOD Single : A 42 LYS NZ :NH3+ -169:sc= 1.18 (180deg=0.705) USER MOD Single : A 47 GLN : amide:sc= 2.18 K(o=2.2,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -9.185 2.100 -0.159 1.00 0.00 N ATOM 2 CA ARG A 23 -9.339 3.550 -0.449 1.00 0.00 C ATOM 3 C ARG A 23 -8.664 4.364 0.657 1.00 0.00 C ATOM 4 O ARG A 23 -8.489 3.844 1.757 1.00 0.00 O ATOM 5 CB ARG A 23 -10.832 3.916 -0.599 1.00 0.00 C ATOM 6 CG ARG A 23 -11.392 3.411 -1.943 1.00 0.00 C ATOM 7 CD ARG A 23 -12.915 3.217 -1.905 1.00 0.00 C ATOM 8 NE ARG A 23 -13.411 2.631 -3.165 1.00 0.00 N ATOM 9 CZ ARG A 23 -13.267 1.380 -3.567 1.00 0.00 C ATOM 10 NH1 ARG A 23 -12.713 0.467 -2.827 1.00 0.00 N ATOM 11 NH2 ARG A 23 -13.669 1.018 -4.750 1.00 0.00 N ATOM 0 HA ARG A 23 -8.853 3.788 -1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.401 3.481 0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.953 4.997 -0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.138 4.122 -2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.914 2.466 -2.201 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.181 2.568 -1.070 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -13.402 4.176 -1.731 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.918 3.257 -3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.369 0.704 -1.896 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.622 -0.487 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.098 1.701 -5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.555 0.051 -5.054 1.00 0.00 H new ATOM 27 N ALA A 24 -8.281 5.616 0.378 1.00 0.00 N ATOM 28 CA ALA A 24 -7.615 6.540 1.313 1.00 0.00 C ATOM 29 C ALA A 24 -6.503 5.894 2.188 1.00 0.00 C ATOM 30 O ALA A 24 -6.638 5.836 3.414 1.00 0.00 O ATOM 31 CB ALA A 24 -8.698 7.272 2.125 1.00 0.00 C ATOM 0 H ALA A 24 -8.431 6.033 -0.541 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.050 7.266 0.729 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.225 7.962 2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.346 7.829 1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.291 6.545 2.679 1.00 0.00 H new ATOM 37 N PRO A 25 -5.396 5.393 1.589 1.00 0.00 N ATOM 38 CA PRO A 25 -4.360 4.607 2.281 1.00 0.00 C ATOM 39 C PRO A 25 -3.659 5.327 3.450 1.00 0.00 C ATOM 40 O PRO A 25 -3.077 4.667 4.316 1.00 0.00 O ATOM 41 CB PRO A 25 -3.369 4.172 1.193 1.00 0.00 C ATOM 42 CG PRO A 25 -3.571 5.190 0.076 1.00 0.00 C ATOM 43 CD PRO A 25 -5.056 5.524 0.177 1.00 0.00 C ATOM 0 HA PRO A 25 -4.830 3.759 2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.343 4.183 1.561 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.574 3.158 0.850 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -2.949 6.073 0.218 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.317 4.774 -0.899 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.255 6.534 -0.181 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.652 4.846 -0.434 1.00 0.00 H new ATOM 51 N ARG A 26 -3.792 6.658 3.553 1.00 0.00 N ATOM 52 CA ARG A 26 -3.461 7.477 4.740 1.00 0.00 C ATOM 53 C ARG A 26 -4.063 6.939 6.052 1.00 0.00 C ATOM 54 O ARG A 26 -3.459 7.138 7.107 1.00 0.00 O ATOM 55 CB ARG A 26 -3.892 8.930 4.453 1.00 0.00 C ATOM 56 CG ARG A 26 -3.567 9.989 5.525 1.00 0.00 C ATOM 57 CD ARG A 26 -2.069 10.193 5.809 1.00 0.00 C ATOM 58 NE ARG A 26 -1.531 9.176 6.732 1.00 0.00 N ATOM 59 CZ ARG A 26 -0.286 9.052 7.152 1.00 0.00 C ATOM 60 NH1 ARG A 26 0.661 9.860 6.766 1.00 0.00 N ATOM 61 NH2 ARG A 26 0.028 8.097 7.978 1.00 0.00 N ATOM 0 H ARG A 26 -4.148 7.222 2.781 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.385 7.430 4.905 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.425 9.242 3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.970 8.936 4.289 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.995 10.942 5.213 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.062 9.706 6.454 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.515 10.158 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.914 11.185 6.234 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.198 8.490 7.086 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.451 10.619 6.118 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.612 9.733 7.112 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.688 7.445 8.300 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.990 8.000 8.303 1.00 0.00 H new ATOM 75 N ARG A 27 -5.164 6.174 5.994 1.00 0.00 N ATOM 76 CA ARG A 27 -5.737 5.387 7.112 1.00 0.00 C ATOM 77 C ARG A 27 -4.747 4.444 7.821 1.00 0.00 C ATOM 78 O ARG A 27 -4.963 4.091 8.980 1.00 0.00 O ATOM 79 CB ARG A 27 -6.980 4.623 6.612 1.00 0.00 C ATOM 80 CG ARG A 27 -6.654 3.441 5.678 1.00 0.00 C ATOM 81 CD ARG A 27 -7.929 2.877 5.044 1.00 0.00 C ATOM 82 NE ARG A 27 -7.628 1.763 4.124 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.508 1.070 3.426 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.793 1.249 3.497 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.115 0.157 2.596 1.00 0.00 N ATOM 0 H ARG A 27 -5.706 6.079 5.135 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.015 6.106 7.882 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.536 4.251 7.473 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.635 5.318 6.087 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.969 3.768 4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.146 2.658 6.240 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.604 2.531 5.827 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.448 3.668 4.502 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.647 1.504 4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.175 1.960 4.120 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.420 0.678 2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.119 -0.031 2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.801 -0.374 2.060 1.00 0.00 H new ATOM 99 N GLN A 28 -3.669 4.057 7.134 1.00 0.00 N ATOM 100 CA GLN A 28 -2.604 3.165 7.620 1.00 0.00 C ATOM 101 C GLN A 28 -1.186 3.702 7.308 1.00 0.00 C ATOM 102 O GLN A 28 -0.196 3.187 7.829 1.00 0.00 O ATOM 103 CB GLN A 28 -2.822 1.792 6.951 1.00 0.00 C ATOM 104 CG GLN A 28 -2.140 0.619 7.671 1.00 0.00 C ATOM 105 CD GLN A 28 -1.969 -0.568 6.733 1.00 0.00 C ATOM 106 OE1 GLN A 28 -0.951 -0.706 6.070 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.934 -1.454 6.627 1.00 0.00 N ATOM 0 H GLN A 28 -3.504 4.370 6.177 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.661 3.094 8.706 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.893 1.595 6.895 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.452 1.838 5.927 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.167 0.934 8.047 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.734 0.322 8.535 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.787 -1.347 7.176 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.830 -2.248 5.996 1.00 0.00 H new ATOM 116 N GLY A 29 -1.061 4.701 6.422 1.00 0.00 N ATOM 117 CA GLY A 29 0.220 5.099 5.815 1.00 0.00 C ATOM 118 C GLY A 29 0.913 3.946 5.071 1.00 0.00 C ATOM 119 O GLY A 29 2.142 3.908 5.007 1.00 0.00 O ATOM 0 H GLY A 29 -1.852 5.261 6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.047 5.921 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.884 5.474 6.594 1.00 0.00 H new ATOM 123 N CYS A 30 0.124 2.976 4.586 1.00 0.00 N ATOM 124 CA CYS A 30 0.532 1.654 4.094 1.00 0.00 C ATOM 125 C CYS A 30 1.563 0.887 4.966 1.00 0.00 C ATOM 126 O CYS A 30 2.259 0.003 4.460 1.00 0.00 O ATOM 127 CB CYS A 30 0.951 1.791 2.619 1.00 0.00 C ATOM 128 SG CYS A 30 -0.501 1.879 1.549 1.00 0.00 S ATOM 0 H CYS A 30 -0.886 3.105 4.523 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.336 1.000 4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.559 2.687 2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.570 0.941 2.331 1.00 0.00 H new ATOM 133 N TRP A 31 1.696 1.188 6.264 1.00 0.00 N ATOM 134 CA TRP A 31 2.776 0.649 7.109 1.00 0.00 C ATOM 135 C TRP A 31 2.763 -0.885 7.306 1.00 0.00 C ATOM 136 O TRP A 31 3.792 -1.469 7.658 1.00 0.00 O ATOM 137 CB TRP A 31 2.791 1.396 8.450 1.00 0.00 C ATOM 138 CG TRP A 31 4.059 1.236 9.234 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.176 0.624 10.434 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.412 1.658 8.869 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.498 0.634 10.835 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.308 1.250 9.904 1.00 0.00 C ATOM 143 CE3 TRP A 31 5.977 2.338 7.766 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.687 1.498 9.847 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.362 2.593 7.698 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.216 2.174 8.734 1.00 0.00 C ATOM 0 H TRP A 31 1.060 1.812 6.760 1.00 0.00 H new ATOM 0 HA TRP A 31 3.705 0.826 6.566 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.625 2.457 8.263 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.956 1.045 9.057 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.360 0.193 10.994 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.834 0.235 11.712 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.337 2.668 6.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.334 1.174 10.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.770 3.114 6.844 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.276 2.371 8.674 1.00 0.00 H new ATOM 157 N LYS A 32 1.638 -1.557 7.011 1.00 0.00 N ATOM 158 CA LYS A 32 1.486 -3.028 7.004 1.00 0.00 C ATOM 159 C LYS A 32 1.144 -3.579 5.609 1.00 0.00 C ATOM 160 O LYS A 32 1.520 -4.713 5.308 1.00 0.00 O ATOM 161 CB LYS A 32 0.443 -3.417 8.071 1.00 0.00 C ATOM 162 CG LYS A 32 0.180 -4.922 8.279 1.00 0.00 C ATOM 163 CD LYS A 32 1.245 -5.702 9.075 1.00 0.00 C ATOM 164 CE LYS A 32 2.607 -5.937 8.402 1.00 0.00 C ATOM 165 NZ LYS A 32 2.497 -6.687 7.121 1.00 0.00 N ATOM 0 H LYS A 32 0.774 -1.075 6.761 1.00 0.00 H new ATOM 0 HA LYS A 32 2.441 -3.489 7.256 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.760 -2.994 9.024 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.502 -2.941 7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.777 -5.034 8.789 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.076 -5.389 7.300 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.420 -5.172 10.011 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.826 -6.674 9.333 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.085 -4.975 8.215 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.254 -6.487 9.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.430 -7.066 6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.824 -7.472 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.160 -6.048 6.373 1.00 0.00 H new ATOM 179 N CYS A 33 0.526 -2.770 4.746 1.00 0.00 N ATOM 180 CA CYS A 33 0.397 -2.982 3.303 1.00 0.00 C ATOM 181 C CYS A 33 1.771 -3.234 2.638 1.00 0.00 C ATOM 182 O CYS A 33 1.937 -4.200 1.887 1.00 0.00 O ATOM 183 CB CYS A 33 -0.320 -1.736 2.763 1.00 0.00 C ATOM 184 SG CYS A 33 -0.255 -1.631 0.960 1.00 0.00 S ATOM 0 H CYS A 33 0.079 -1.905 5.050 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.179 -3.878 3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.361 -1.751 3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.135 -0.844 3.193 1.00 0.00 H new ATOM 189 N GLY A 34 2.774 -2.414 2.979 1.00 0.00 N ATOM 190 CA GLY A 34 4.179 -2.639 2.619 1.00 0.00 C ATOM 191 C GLY A 34 5.053 -1.391 2.438 1.00 0.00 C ATOM 192 O GLY A 34 6.089 -1.496 1.787 1.00 0.00 O ATOM 0 H GLY A 34 2.629 -1.562 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.632 -3.263 3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.205 -3.210 1.691 1.00 0.00 H new ATOM 196 N LYS A 35 4.677 -0.211 2.956 1.00 0.00 N ATOM 197 CA LYS A 35 5.381 1.080 2.749 1.00 0.00 C ATOM 198 C LYS A 35 6.882 1.080 3.083 1.00 0.00 C ATOM 199 O LYS A 35 7.620 1.932 2.588 1.00 0.00 O ATOM 200 CB LYS A 35 4.609 2.190 3.492 1.00 0.00 C ATOM 201 CG LYS A 35 5.092 3.616 3.174 1.00 0.00 C ATOM 202 CD LYS A 35 6.040 4.182 4.246 1.00 0.00 C ATOM 203 CE LYS A 35 6.888 5.336 3.693 1.00 0.00 C ATOM 204 NZ LYS A 35 8.045 4.837 2.901 1.00 0.00 N ATOM 0 H LYS A 35 3.852 -0.118 3.549 1.00 0.00 H new ATOM 0 HA LYS A 35 5.379 1.272 1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.551 2.112 3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.695 2.020 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.601 3.615 2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.228 4.273 3.077 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.459 4.532 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.694 3.390 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.267 5.976 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.249 5.950 4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.928 5.038 3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.952 3.811 2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.064 5.313 1.977 1.00 0.00 H new ATOM 218 N THR A 36 7.350 0.105 3.859 1.00 0.00 N ATOM 219 CA THR A 36 8.774 -0.204 4.080 1.00 0.00 C ATOM 220 C THR A 36 9.568 -0.508 2.792 1.00 0.00 C ATOM 221 O THR A 36 10.795 -0.378 2.802 1.00 0.00 O ATOM 222 CB THR A 36 8.913 -1.385 5.055 1.00 0.00 C ATOM 223 OG1 THR A 36 8.154 -2.485 4.591 1.00 0.00 O ATOM 224 CG2 THR A 36 8.400 -1.034 6.454 1.00 0.00 C ATOM 0 H THR A 36 6.730 -0.520 4.374 1.00 0.00 H new ATOM 0 HA THR A 36 9.208 0.703 4.501 1.00 0.00 H new ATOM 0 HB THR A 36 9.974 -1.627 5.108 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.248 -3.234 5.216 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.517 -1.896 7.111 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.971 -0.195 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.346 -0.761 6.397 1.00 0.00 H new ATOM 232 N GLY A 37 8.909 -0.857 1.674 1.00 0.00 N ATOM 233 CA GLY A 37 9.562 -1.032 0.365 1.00 0.00 C ATOM 234 C GLY A 37 8.671 -1.301 -0.866 1.00 0.00 C ATOM 235 O GLY A 37 9.212 -1.465 -1.962 1.00 0.00 O ATOM 0 H GLY A 37 7.903 -1.027 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.147 -0.135 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.267 -1.859 0.453 1.00 0.00 H new ATOM 239 N HIS A 38 7.340 -1.376 -0.733 1.00 0.00 N ATOM 240 CA HIS A 38 6.410 -1.672 -1.837 1.00 0.00 C ATOM 241 C HIS A 38 6.299 -0.552 -2.895 1.00 0.00 C ATOM 242 O HIS A 38 6.771 0.571 -2.695 1.00 0.00 O ATOM 243 CB HIS A 38 5.024 -2.054 -1.277 1.00 0.00 C ATOM 244 CG HIS A 38 4.134 -0.931 -0.783 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.395 0.424 -0.769 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.858 -1.088 -0.313 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.303 1.061 -0.310 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.333 0.177 -0.013 1.00 0.00 N ATOM 0 H HIS A 38 6.869 -1.230 0.160 1.00 0.00 H new ATOM 0 HA HIS A 38 6.835 -2.521 -2.372 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.484 -2.593 -2.055 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.175 -2.751 -0.452 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.267 0.867 -1.058 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.342 -2.029 -0.193 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.217 2.131 -0.196 1.00 0.00 H new ATOM 256 N VAL A 39 5.586 -0.845 -3.988 1.00 0.00 N ATOM 257 CA VAL A 39 5.333 0.057 -5.129 1.00 0.00 C ATOM 258 C VAL A 39 3.838 0.019 -5.488 1.00 0.00 C ATOM 259 O VAL A 39 3.147 -0.963 -5.205 1.00 0.00 O ATOM 260 CB VAL A 39 6.228 -0.350 -6.330 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.093 0.584 -7.543 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.719 -0.353 -5.955 1.00 0.00 C ATOM 0 H VAL A 39 5.147 -1.758 -4.112 1.00 0.00 H new ATOM 0 HA VAL A 39 5.589 1.082 -4.861 1.00 0.00 H new ATOM 0 HB VAL A 39 5.877 -1.348 -6.593 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.747 0.238 -8.343 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.060 0.581 -7.892 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.376 1.597 -7.256 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.312 -0.643 -6.823 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.015 0.645 -5.631 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.889 -1.063 -5.146 1.00 0.00 H new ATOM 272 N MET A 40 3.326 1.067 -6.142 1.00 0.00 N ATOM 273 CA MET A 40 1.926 1.187 -6.595 1.00 0.00 C ATOM 274 C MET A 40 1.448 0.054 -7.531 1.00 0.00 C ATOM 275 O MET A 40 0.245 -0.151 -7.683 1.00 0.00 O ATOM 276 CB MET A 40 1.717 2.554 -7.268 1.00 0.00 C ATOM 277 CG MET A 40 1.866 3.714 -6.271 1.00 0.00 C ATOM 278 SD MET A 40 1.631 5.369 -6.981 1.00 0.00 S ATOM 279 CE MET A 40 3.152 5.530 -7.960 1.00 0.00 C ATOM 0 H MET A 40 3.888 1.884 -6.381 1.00 0.00 H new ATOM 0 HA MET A 40 1.313 1.096 -5.698 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.439 2.675 -8.076 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.725 2.588 -7.719 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.146 3.575 -5.465 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.859 3.664 -5.824 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.204 6.530 -8.390 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.017 5.366 -7.318 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.149 4.791 -8.761 1.00 0.00 H new ATOM 289 N ALA A 41 2.367 -0.720 -8.120 1.00 0.00 N ATOM 290 CA ALA A 41 2.075 -1.954 -8.858 1.00 0.00 C ATOM 291 C ALA A 41 1.579 -3.128 -7.973 1.00 0.00 C ATOM 292 O ALA A 41 1.063 -4.116 -8.503 1.00 0.00 O ATOM 293 CB ALA A 41 3.346 -2.347 -9.622 1.00 0.00 C ATOM 0 H ALA A 41 3.362 -0.499 -8.096 1.00 0.00 H new ATOM 0 HA ALA A 41 1.244 -1.752 -9.534 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.164 -3.263 -10.184 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.618 -1.547 -10.311 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.160 -2.510 -8.915 1.00 0.00 H new ATOM 299 N LYS A 42 1.724 -3.032 -6.640 1.00 0.00 N ATOM 300 CA LYS A 42 1.407 -4.093 -5.660 1.00 0.00 C ATOM 301 C LYS A 42 0.583 -3.596 -4.463 1.00 0.00 C ATOM 302 O LYS A 42 -0.262 -4.342 -3.971 1.00 0.00 O ATOM 303 CB LYS A 42 2.735 -4.731 -5.204 1.00 0.00 C ATOM 304 CG LYS A 42 2.599 -6.001 -4.343 1.00 0.00 C ATOM 305 CD LYS A 42 1.954 -7.175 -5.095 1.00 0.00 C ATOM 306 CE LYS A 42 2.041 -8.454 -4.253 1.00 0.00 C ATOM 307 NZ LYS A 42 1.502 -9.626 -4.987 1.00 0.00 N ATOM 0 H LYS A 42 2.078 -2.184 -6.196 1.00 0.00 H new ATOM 0 HA LYS A 42 0.771 -4.833 -6.146 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.324 -4.974 -6.089 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.299 -3.989 -4.639 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.586 -6.301 -3.991 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.002 -5.772 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.911 -6.946 -5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.457 -7.325 -6.050 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.079 -8.641 -3.979 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.486 -8.318 -3.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.402 -10.429 -4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.572 -9.387 -5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.154 -9.884 -5.755 1.00 0.00 H new ATOM 321 N CYS A 43 0.763 -2.339 -4.046 1.00 0.00 N ATOM 322 CA CYS A 43 0.000 -1.673 -2.982 1.00 0.00 C ATOM 323 C CYS A 43 -1.546 -1.873 -3.054 1.00 0.00 C ATOM 324 O CYS A 43 -2.143 -2.238 -2.034 1.00 0.00 O ATOM 325 CB CYS A 43 0.453 -0.202 -2.975 1.00 0.00 C ATOM 326 SG CYS A 43 -0.483 0.782 -1.782 1.00 0.00 S ATOM 0 H CYS A 43 1.473 -1.732 -4.456 1.00 0.00 H new ATOM 0 HA CYS A 43 0.222 -2.141 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.515 -0.150 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.330 0.221 -3.972 1.00 0.00 H new ATOM 331 N PRO A 44 -2.220 -1.746 -4.225 1.00 0.00 N ATOM 332 CA PRO A 44 -3.651 -2.037 -4.365 1.00 0.00 C ATOM 333 C PRO A 44 -4.093 -3.416 -3.855 1.00 0.00 C ATOM 334 O PRO A 44 -5.202 -3.547 -3.342 1.00 0.00 O ATOM 335 CB PRO A 44 -3.967 -1.885 -5.856 1.00 0.00 C ATOM 336 CG PRO A 44 -2.932 -0.870 -6.324 1.00 0.00 C ATOM 337 CD PRO A 44 -1.707 -1.226 -5.485 1.00 0.00 C ATOM 0 HA PRO A 44 -4.207 -1.343 -3.734 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.872 -2.832 -6.387 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.984 -1.529 -6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.731 -0.960 -7.392 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.260 0.154 -6.146 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.090 -1.968 -5.991 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.080 -0.350 -5.319 1.00 0.00 H new ATOM 345 N GLU A 45 -3.233 -4.439 -3.908 1.00 0.00 N ATOM 346 CA GLU A 45 -3.535 -5.801 -3.430 1.00 0.00 C ATOM 347 C GLU A 45 -3.773 -5.891 -1.902 1.00 0.00 C ATOM 348 O GLU A 45 -4.152 -6.948 -1.391 1.00 0.00 O ATOM 349 CB GLU A 45 -2.411 -6.751 -3.888 1.00 0.00 C ATOM 350 CG GLU A 45 -2.913 -8.172 -4.180 1.00 0.00 C ATOM 351 CD GLU A 45 -1.730 -9.124 -4.406 1.00 0.00 C ATOM 352 OE1 GLU A 45 -1.278 -9.768 -3.429 1.00 0.00 O ATOM 353 OE2 GLU A 45 -1.205 -9.208 -5.541 1.00 0.00 O ATOM 0 H GLU A 45 -2.292 -4.347 -4.290 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.483 -6.104 -3.874 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.942 -6.345 -4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.642 -6.794 -3.117 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.520 -8.528 -3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.554 -8.164 -5.061 1.00 0.00 H new ATOM 360 N ARG A 46 -3.576 -4.790 -1.161 1.00 0.00 N ATOM 361 CA ARG A 46 -3.882 -4.640 0.277 1.00 0.00 C ATOM 362 C ARG A 46 -4.748 -3.402 0.584 1.00 0.00 C ATOM 363 O ARG A 46 -5.054 -3.154 1.751 1.00 0.00 O ATOM 364 CB ARG A 46 -2.562 -4.575 1.075 1.00 0.00 C ATOM 365 CG ARG A 46 -1.569 -5.727 0.853 1.00 0.00 C ATOM 366 CD ARG A 46 -2.073 -7.074 1.386 1.00 0.00 C ATOM 367 NE ARG A 46 -1.121 -8.154 1.056 1.00 0.00 N ATOM 368 CZ ARG A 46 -1.100 -8.869 -0.055 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.020 -8.783 -0.964 1.00 0.00 N ATOM 370 NH2 ARG A 46 -0.131 -9.700 -0.307 1.00 0.00 N ATOM 0 H ARG A 46 -3.181 -3.939 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.467 -5.509 0.577 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.060 -3.640 0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.807 -4.535 2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.364 -5.820 -0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.625 -5.482 1.339 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.206 -7.017 2.466 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.049 -7.299 0.956 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.410 -8.369 1.755 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.804 -8.142 -0.838 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.960 -9.356 -1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.633 -9.810 0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.136 -10.242 -1.171 1.00 0.00 H new ATOM 384 N GLN A 47 -5.144 -2.625 -0.434 1.00 0.00 N ATOM 385 CA GLN A 47 -5.804 -1.313 -0.286 1.00 0.00 C ATOM 386 C GLN A 47 -6.983 -1.061 -1.256 1.00 0.00 C ATOM 387 O GLN A 47 -7.638 -0.025 -1.143 1.00 0.00 O ATOM 388 CB GLN A 47 -4.756 -0.184 -0.425 1.00 0.00 C ATOM 389 CG GLN A 47 -3.679 -0.122 0.676 1.00 0.00 C ATOM 390 CD GLN A 47 -4.159 0.412 2.028 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.325 0.350 2.402 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.285 0.999 2.814 1.00 0.00 N ATOM 0 H GLN A 47 -5.013 -2.895 -1.409 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.246 -1.318 0.710 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.257 -0.295 -1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.281 0.771 -0.446 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.274 -1.123 0.822 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -2.860 0.506 0.326 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.308 1.066 2.530 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.584 1.388 3.708 1.00 0.00 H new ATOM 401 N ALA A 48 -7.301 -1.981 -2.176 1.00 0.00 N ATOM 402 CA ALA A 48 -8.411 -1.864 -3.140 1.00 0.00 C ATOM 403 C ALA A 48 -9.835 -1.852 -2.523 1.00 0.00 C ATOM 404 O ALA A 48 -10.811 -1.602 -3.238 1.00 0.00 O ATOM 405 CB ALA A 48 -8.272 -2.987 -4.178 1.00 0.00 C ATOM 0 H ALA A 48 -6.781 -2.853 -2.276 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.320 -0.880 -3.600 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -9.085 -2.917 -4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.317 -2.888 -4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.315 -3.954 -3.676 1.00 0.00 H new ATOM 411 N GLY A 49 -9.962 -2.089 -1.208 1.00 0.00 N ATOM 412 CA GLY A 49 -11.172 -1.848 -0.406 1.00 0.00 C ATOM 413 C GLY A 49 -11.099 -0.493 0.281 1.00 0.00 C ATOM 414 O GLY A 49 -10.556 -0.429 1.403 1.00 0.00 O ATOM 415 OXT GLY A 49 -11.483 0.513 -0.352 1.00 0.00 O ATOM 0 H GLY A 49 -9.195 -2.468 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.053 -1.890 -1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -11.282 -2.635 0.340 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.288 0.333 0.198 1.00 0.00 ZN