USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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 CYS N :NH3+ -158:sc= 0.822 (180deg=0.391) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0151 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.329 0.000 0.000 1.00 12.00 N ATOM 2 CA CYS A 1 2.094 0.000 -1.241 1.00 20.31 C ATOM 3 C CYS A 1 1.708 -1.188 -2.118 1.00 14.21 C ATOM 4 O CYS A 1 2.556 -1.996 -2.496 1.00 13.54 O ATOM 5 CB CYS A 1 3.593 -0.041 -0.940 1.00 25.11 C ATOM 6 SG CYS A 1 4.099 -1.423 0.135 1.00 51.44 S ATOM 0 H1 CYS A 1 1.314 0.960 0.399 1.00 12.00 H new ATOM 0 H2 CYS A 1 0.355 -0.310 -0.193 1.00 12.00 H new ATOM 0 H3 CYS A 1 1.771 -0.651 0.680 1.00 12.00 H new ATOM 0 HA CYS A 1 1.863 0.918 -1.781 1.00 20.31 H new ATOM 0 HB2 CYS A 1 4.140 -0.108 -1.881 1.00 25.11 H new ATOM 0 HB3 CYS A 1 3.884 0.898 -0.468 1.00 25.11 H new ATOM 11 N ALA A 2 0.421 -1.286 -2.438 1.00 25.20 N ATOM 12 CA ALA A 2 -0.077 -2.373 -3.272 1.00 12.31 C ATOM 13 C ALA A 2 0.546 -2.327 -4.663 1.00 72.40 C ATOM 14 O ALA A 2 0.963 -3.353 -5.200 1.00 65.42 O ATOM 15 CB ALA A 2 -1.594 -2.310 -3.369 1.00 14.03 C ATOM 0 H ALA A 2 -0.294 -0.626 -2.132 1.00 25.20 H new ATOM 0 HA ALA A 2 0.208 -3.316 -2.806 1.00 12.31 H new ATOM 0 HB1 ALA A 2 -1.953 -3.127 -3.995 1.00 14.03 H new ATOM 0 HB2 ALA A 2 -2.026 -2.399 -2.372 1.00 14.03 H new ATOM 0 HB3 ALA A 2 -1.891 -1.358 -3.810 1.00 14.03 H new ATOM 21 N ASP A 3 0.604 -1.133 -5.241 1.00 45.12 N ATOM 22 CA ASP A 3 1.177 -0.954 -6.570 1.00 61.04 C ATOM 23 C ASP A 3 2.669 -1.273 -6.567 1.00 11.12 C ATOM 24 O ASP A 3 3.159 -2.007 -7.424 1.00 73.04 O ATOM 25 CB ASP A 3 0.950 0.478 -7.058 1.00 62.44 C ATOM 26 CG ASP A 3 -0.484 0.724 -7.483 1.00 13.13 C ATOM 27 OD1 ASP A 3 -1.057 -0.146 -8.172 1.00 53.32 O ATOM 28 OD2 ASP A 3 -1.034 1.786 -7.125 1.00 13.33 O ATOM 0 H ASP A 3 0.261 -0.274 -4.810 1.00 45.12 H new ATOM 0 HA ASP A 3 0.678 -1.645 -7.249 1.00 61.04 H new ATOM 0 HB2 ASP A 3 1.215 1.176 -6.264 1.00 62.44 H new ATOM 0 HB3 ASP A 3 1.615 0.682 -7.897 1.00 62.44 H new ATOM 33 N ALA A 4 3.386 -0.715 -5.597 1.00 33.14 N ATOM 34 CA ALA A 4 4.821 -0.941 -5.481 1.00 1.20 C ATOM 35 C ALA A 4 5.146 -2.430 -5.506 1.00 24.40 C ATOM 36 O ALA A 4 6.202 -2.837 -5.991 1.00 24.54 O ATOM 37 CB ALA A 4 5.355 -0.303 -4.207 1.00 34.45 C ATOM 0 H ALA A 4 2.996 -0.103 -4.880 1.00 33.14 H new ATOM 0 HA ALA A 4 5.307 -0.476 -6.338 1.00 1.20 H new ATOM 0 HB1 ALA A 4 6.428 -0.480 -4.134 1.00 34.45 H new ATOM 0 HB2 ALA A 4 5.165 0.770 -4.230 1.00 34.45 H new ATOM 0 HB3 ALA A 4 4.855 -0.742 -3.343 1.00 34.45 H new ATOM 43 N VAL A 5 4.233 -3.240 -4.980 1.00 54.10 N ATOM 44 CA VAL A 5 4.422 -4.685 -4.942 1.00 64.05 C ATOM 45 C VAL A 5 4.817 -5.223 -6.313 1.00 61.32 C ATOM 46 O VAL A 5 5.604 -6.164 -6.419 1.00 72.51 O ATOM 47 CB VAL A 5 3.147 -5.406 -4.468 1.00 21.44 C ATOM 48 CG1 VAL A 5 3.361 -6.912 -4.447 1.00 64.20 C ATOM 49 CG2 VAL A 5 2.729 -4.900 -3.095 1.00 72.34 C ATOM 0 H VAL A 5 3.354 -2.919 -4.574 1.00 54.10 H new ATOM 0 HA VAL A 5 5.226 -4.881 -4.232 1.00 64.05 H new ATOM 0 HB VAL A 5 2.344 -5.187 -5.172 1.00 21.44 H new ATOM 0 HG11 VAL A 5 2.449 -7.404 -4.109 1.00 64.20 H new ATOM 0 HG12 VAL A 5 3.610 -7.258 -5.450 1.00 64.20 H new ATOM 0 HG13 VAL A 5 4.177 -7.154 -3.766 1.00 64.20 H new ATOM 0 HG21 VAL A 5 1.826 -5.420 -2.775 1.00 72.34 H new ATOM 0 HG22 VAL A 5 3.529 -5.088 -2.379 1.00 72.34 H new ATOM 0 HG23 VAL A 5 2.532 -3.829 -3.146 1.00 72.34 H new ATOM 59 N TYR A 6 4.266 -4.620 -7.360 1.00 43.34 N ATOM 60 CA TYR A 6 4.559 -5.039 -8.726 1.00 22.43 C ATOM 61 C TYR A 6 6.065 -5.106 -8.964 1.00 74.21 C ATOM 62 O TYR A 6 6.615 -6.172 -9.242 1.00 63.05 O ATOM 63 CB TYR A 6 3.915 -4.078 -9.726 1.00 63.23 C ATOM 64 CG TYR A 6 2.498 -4.451 -10.098 1.00 11.12 C ATOM 65 CD1 TYR A 6 2.243 -5.441 -11.039 1.00 42.44 C ATOM 66 CD2 TYR A 6 1.413 -3.813 -9.508 1.00 65.14 C ATOM 67 CE1 TYR A 6 0.950 -5.784 -11.383 1.00 32.13 C ATOM 68 CE2 TYR A 6 0.117 -4.151 -9.844 1.00 71.14 C ATOM 69 CZ TYR A 6 -0.110 -5.137 -10.782 1.00 42.11 C ATOM 70 OH TYR A 6 -1.400 -5.475 -11.121 1.00 20.45 O ATOM 0 H TYR A 6 3.614 -3.839 -7.289 1.00 43.34 H new ATOM 0 HA TYR A 6 4.142 -6.036 -8.871 1.00 22.43 H new ATOM 0 HB2 TYR A 6 3.918 -3.073 -9.305 1.00 63.23 H new ATOM 0 HB3 TYR A 6 4.523 -4.047 -10.630 1.00 63.23 H new ATOM 0 HD1 TYR A 6 3.070 -5.951 -11.510 1.00 42.44 H new ATOM 0 HD2 TYR A 6 1.587 -3.040 -8.774 1.00 65.14 H new ATOM 0 HE1 TYR A 6 0.770 -6.554 -12.118 1.00 32.13 H new ATOM 0 HE2 TYR A 6 -0.715 -3.646 -9.375 1.00 71.14 H new ATOM 0 HH TYR A 6 -2.028 -4.926 -10.606 1.00 20.45 H new ATOM 80 N THR A 7 6.726 -3.959 -8.852 1.00 45.41 N ATOM 81 CA THR A 7 8.168 -3.884 -9.055 1.00 73.54 C ATOM 82 C THR A 7 8.920 -4.532 -7.899 1.00 21.33 C ATOM 83 O THR A 7 9.910 -5.235 -8.105 1.00 4.24 O ATOM 84 CB THR A 7 8.639 -2.426 -9.207 1.00 4.00 C ATOM 85 OG1 THR A 7 7.577 -1.619 -9.727 1.00 60.13 O ATOM 86 CG2 THR A 7 9.846 -2.341 -10.129 1.00 42.42 C ATOM 0 H THR A 7 6.286 -3.068 -8.622 1.00 45.41 H new ATOM 0 HA THR A 7 8.386 -4.426 -9.975 1.00 73.54 H new ATOM 0 HB THR A 7 8.926 -2.056 -8.223 1.00 4.00 H new ATOM 0 HG1 THR A 7 7.885 -0.693 -9.819 1.00 60.13 H new ATOM 0 HG21 THR A 7 10.161 -1.302 -10.221 1.00 42.42 H new ATOM 0 HG22 THR A 7 10.663 -2.932 -9.715 1.00 42.42 H new ATOM 0 HG23 THR A 7 9.580 -2.728 -11.113 1.00 42.42 H new ATOM 94 N CYS A 8 8.444 -4.293 -6.681 1.00 43.24 N ATOM 95 CA CYS A 8 9.072 -4.853 -5.491 1.00 33.23 C ATOM 96 C CYS A 8 9.223 -6.366 -5.617 1.00 21.44 C ATOM 97 O CYS A 8 10.206 -6.943 -5.151 1.00 42.01 O ATOM 98 CB CYS A 8 8.248 -4.514 -4.247 1.00 12.30 C ATOM 99 SG CYS A 8 8.827 -3.037 -3.352 1.00 1.24 S ATOM 0 H CYS A 8 7.625 -3.715 -6.493 1.00 43.24 H new ATOM 0 HA CYS A 8 10.064 -4.413 -5.393 1.00 33.23 H new ATOM 0 HB2 CYS A 8 7.210 -4.363 -4.542 1.00 12.30 H new ATOM 0 HB3 CYS A 8 8.266 -5.367 -3.569 1.00 12.30 H new ATOM 104 N ARG A 9 8.243 -7.003 -6.249 1.00 52.00 N ATOM 105 CA ARG A 9 8.266 -8.449 -6.436 1.00 3.34 C ATOM 106 C ARG A 9 9.587 -8.896 -7.055 1.00 42.41 C ATOM 107 O ARG A 9 10.100 -9.969 -6.740 1.00 60.02 O ATOM 108 CB ARG A 9 7.100 -8.889 -7.322 1.00 50.13 C ATOM 109 CG ARG A 9 5.814 -9.147 -6.554 1.00 1.41 C ATOM 110 CD ARG A 9 5.767 -10.564 -6.006 1.00 23.31 C ATOM 111 NE ARG A 9 6.397 -10.664 -4.692 1.00 34.22 N ATOM 112 CZ ARG A 9 6.735 -11.817 -4.125 1.00 5.20 C ATOM 113 NH1 ARG A 9 6.507 -12.961 -4.754 1.00 61.32 N ATOM 114 NH2 ARG A 9 7.305 -11.826 -2.926 1.00 74.03 N ATOM 0 H ARG A 9 7.423 -6.540 -6.641 1.00 52.00 H new ATOM 0 HA ARG A 9 8.166 -8.918 -5.457 1.00 3.34 H new ATOM 0 HB2 ARG A 9 6.916 -8.121 -8.074 1.00 50.13 H new ATOM 0 HB3 ARG A 9 7.383 -9.796 -7.856 1.00 50.13 H new ATOM 0 HG2 ARG A 9 5.730 -8.435 -5.733 1.00 1.41 H new ATOM 0 HG3 ARG A 9 4.958 -8.980 -7.208 1.00 1.41 H new ATOM 0 HD2 ARG A 9 4.730 -10.892 -5.937 1.00 23.31 H new ATOM 0 HD3 ARG A 9 6.268 -11.238 -6.701 1.00 23.31 H new ATOM 0 HE ARG A 9 6.588 -9.802 -4.182 1.00 34.22 H new ATOM 0 HH11 ARG A 9 6.071 -12.958 -5.676 1.00 61.32 H new ATOM 0 HH12 ARG A 9 6.768 -13.845 -4.316 1.00 61.32 H new ATOM 0 HH21 ARG A 9 7.484 -10.947 -2.440 1.00 74.03 H new ATOM 0 HH22 ARG A 9 7.564 -12.712 -2.491 1.00 74.03 H new ATOM 128 N ALA A 10 10.132 -8.065 -7.938 1.00 12.21 N ATOM 129 CA ALA A 10 11.393 -8.373 -8.600 1.00 70.53 C ATOM 130 C ALA A 10 12.494 -8.652 -7.583 1.00 32.15 C ATOM 131 O ALA A 10 13.241 -9.621 -7.711 1.00 35.41 O ATOM 132 CB ALA A 10 11.799 -7.232 -9.521 1.00 0.14 C ATOM 0 H ALA A 10 9.719 -7.173 -8.211 1.00 12.21 H new ATOM 0 HA ALA A 10 11.250 -9.274 -9.197 1.00 70.53 H new ATOM 0 HB1 ALA A 10 12.743 -7.476 -10.009 1.00 0.14 H new ATOM 0 HB2 ALA A 10 11.028 -7.083 -10.277 1.00 0.14 H new ATOM 0 HB3 ALA A 10 11.917 -6.319 -8.938 1.00 0.14 H new ATOM 138 N GLY A 11 12.589 -7.795 -6.571 1.00 2.43 N ATOM 139 CA GLY A 11 13.603 -7.966 -5.546 1.00 54.12 C ATOM 140 C GLY A 11 13.881 -6.684 -4.786 1.00 71.30 C ATOM 141 O GLY A 11 15.004 -6.182 -4.796 1.00 1.32 O ATOM 0 H GLY A 11 11.982 -6.985 -6.442 1.00 2.43 H new ATOM 0 HA2 GLY A 11 13.281 -8.737 -4.846 1.00 54.12 H new ATOM 0 HA3 GLY A 11 14.526 -8.319 -6.007 1.00 54.12 H new ATOM 145 N GLN A 12 12.855 -6.154 -4.127 1.00 64.33 N ATOM 146 CA GLN A 12 12.995 -4.922 -3.361 1.00 4.22 C ATOM 147 C GLN A 12 12.103 -4.945 -2.125 1.00 33.25 C ATOM 148 O GLN A 12 11.320 -5.876 -1.928 1.00 1.45 O ATOM 149 CB GLN A 12 12.649 -3.713 -4.232 1.00 3.34 C ATOM 150 CG GLN A 12 13.272 -3.763 -5.617 1.00 44.53 C ATOM 151 CD GLN A 12 13.174 -2.439 -6.349 1.00 45.51 C ATOM 152 OE1 GLN A 12 12.202 -2.178 -7.058 1.00 33.22 O ATOM 153 NE2 GLN A 12 14.184 -1.593 -6.181 1.00 44.11 N ATOM 0 H GLN A 12 11.919 -6.559 -4.109 1.00 64.33 H new ATOM 0 HA GLN A 12 14.032 -4.842 -3.036 1.00 4.22 H new ATOM 0 HB2 GLN A 12 11.566 -3.646 -4.332 1.00 3.34 H new ATOM 0 HB3 GLN A 12 12.979 -2.805 -3.727 1.00 3.34 H new ATOM 0 HG2 GLN A 12 14.320 -4.049 -5.530 1.00 44.53 H new ATOM 0 HG3 GLN A 12 12.779 -4.537 -6.205 1.00 44.53 H new ATOM 0 HE21 GLN A 12 14.970 -1.850 -5.584 1.00 44.11 H new ATOM 0 HE22 GLN A 12 14.173 -0.687 -6.649 1.00 44.11 H new ATOM 162 N THR A 13 12.225 -3.916 -1.293 1.00 1.55 N ATOM 163 CA THR A 13 11.431 -3.819 -0.074 1.00 52.54 C ATOM 164 C THR A 13 10.493 -2.618 -0.124 1.00 13.02 C ATOM 165 O THR A 13 10.750 -1.645 -0.833 1.00 50.21 O ATOM 166 CB THR A 13 12.327 -3.704 1.173 1.00 21.41 C ATOM 167 OG1 THR A 13 13.576 -4.365 0.941 1.00 21.21 O ATOM 168 CG2 THR A 13 11.643 -4.313 2.388 1.00 25.01 C ATOM 0 H THR A 13 12.867 -3.137 -1.441 1.00 1.55 H new ATOM 0 HA THR A 13 10.843 -4.734 -0.006 1.00 52.54 H new ATOM 0 HB THR A 13 12.507 -2.647 1.369 1.00 21.41 H new ATOM 0 HG1 THR A 13 14.141 -4.286 1.738 1.00 21.21 H new ATOM 0 HG21 THR A 13 12.295 -4.220 3.257 1.00 25.01 H new ATOM 0 HG22 THR A 13 10.707 -3.789 2.579 1.00 25.01 H new ATOM 0 HG23 THR A 13 11.437 -5.367 2.200 1.00 25.01 H new ATOM 176 N CYS A 14 9.404 -2.692 0.634 1.00 30.13 N ATOM 177 CA CYS A 14 8.427 -1.611 0.678 1.00 74.33 C ATOM 178 C CYS A 14 8.747 -0.633 1.804 1.00 31.25 C ATOM 179 O CYS A 14 8.569 -0.946 2.982 1.00 3.22 O ATOM 180 CB CYS A 14 7.017 -2.177 0.864 1.00 64.02 C ATOM 181 SG CYS A 14 5.913 -1.904 -0.559 1.00 13.13 S ATOM 0 H CYS A 14 9.176 -3.490 1.227 1.00 30.13 H new ATOM 0 HA CYS A 14 8.474 -1.074 -0.269 1.00 74.33 H new ATOM 0 HB2 CYS A 14 7.089 -3.248 1.054 1.00 64.02 H new ATOM 0 HB3 CYS A 14 6.570 -1.725 1.749 1.00 64.02 H new ATOM 186 N CYS A 15 9.220 0.552 1.435 1.00 52.33 N ATOM 187 CA CYS A 15 9.565 1.577 2.412 1.00 4.04 C ATOM 188 C CYS A 15 8.619 2.770 2.308 1.00 63.22 C ATOM 189 O CYS A 15 7.771 2.826 1.418 1.00 73.24 O ATOM 190 CB CYS A 15 11.010 2.039 2.210 1.00 71.54 C ATOM 191 SG CYS A 15 12.208 0.677 2.035 1.00 53.35 S ATOM 0 H CYS A 15 9.373 0.827 0.465 1.00 52.33 H new ATOM 0 HA CYS A 15 9.465 1.142 3.407 1.00 4.04 H new ATOM 0 HB2 CYS A 15 11.058 2.668 1.321 1.00 71.54 H new ATOM 0 HB3 CYS A 15 11.303 2.660 3.056 1.00 71.54 H new ATOM 196 N ARG A 16 8.772 3.721 3.223 1.00 1.20 N ATOM 197 CA ARG A 16 7.931 4.912 3.235 1.00 45.23 C ATOM 198 C ARG A 16 8.611 6.065 2.502 1.00 65.14 C ATOM 199 O ARG A 16 9.327 6.863 3.106 1.00 34.22 O ATOM 200 CB ARG A 16 7.615 5.325 4.673 1.00 33.23 C ATOM 201 CG ARG A 16 6.444 4.569 5.280 1.00 71.10 C ATOM 202 CD ARG A 16 5.976 5.213 6.575 1.00 10.25 C ATOM 203 NE ARG A 16 6.897 4.955 7.679 1.00 32.41 N ATOM 204 CZ ARG A 16 6.914 5.662 8.803 1.00 12.13 C ATOM 205 NH1 ARG A 16 6.064 6.666 8.972 1.00 61.24 N ATOM 206 NH2 ARG A 16 7.782 5.366 9.762 1.00 32.31 N ATOM 0 H ARG A 16 9.470 3.690 3.966 1.00 1.20 H new ATOM 0 HA ARG A 16 7.001 4.674 2.720 1.00 45.23 H new ATOM 0 HB2 ARG A 16 8.499 5.166 5.291 1.00 33.23 H new ATOM 0 HB3 ARG A 16 7.398 6.393 4.696 1.00 33.23 H new ATOM 0 HG2 ARG A 16 5.619 4.541 4.568 1.00 71.10 H new ATOM 0 HG3 ARG A 16 6.736 3.536 5.471 1.00 71.10 H new ATOM 0 HD2 ARG A 16 5.877 6.289 6.430 1.00 10.25 H new ATOM 0 HD3 ARG A 16 4.987 4.833 6.832 1.00 10.25 H new ATOM 0 HE ARG A 16 7.564 4.189 7.581 1.00 32.41 H new ATOM 0 HH11 ARG A 16 5.395 6.897 8.238 1.00 61.24 H new ATOM 0 HH12 ARG A 16 6.079 7.207 9.836 1.00 61.24 H new ATOM 0 HH21 ARG A 16 8.437 4.595 9.636 1.00 32.31 H new ATOM 0 HH22 ARG A 16 7.794 5.910 10.625 1.00 32.31 H new ATOM 220 N GLY A 17 8.383 6.145 1.194 1.00 23.11 N ATOM 221 CA GLY A 17 8.981 7.202 0.400 1.00 3.20 C ATOM 222 C GLY A 17 8.567 8.583 0.867 1.00 12.32 C ATOM 223 O GLY A 17 7.925 8.728 1.908 1.00 14.13 O ATOM 0 H GLY A 17 7.795 5.496 0.671 1.00 23.11 H new ATOM 0 HA2 GLY A 17 10.067 7.117 0.446 1.00 3.20 H new ATOM 0 HA3 GLY A 17 8.695 7.074 -0.644 1.00 3.20 H new ATOM 227 N LEU A 18 8.935 9.602 0.098 1.00 63.42 N ATOM 228 CA LEU A 18 8.599 10.979 0.439 1.00 1.43 C ATOM 229 C LEU A 18 7.089 11.195 0.407 1.00 5.54 C ATOM 230 O LEU A 18 6.536 11.910 1.244 1.00 21.20 O ATOM 231 CB LEU A 18 9.285 11.947 -0.527 1.00 12.01 C ATOM 232 CG LEU A 18 8.792 11.912 -1.974 1.00 63.01 C ATOM 233 CD1 LEU A 18 7.640 12.885 -2.170 1.00 2.34 C ATOM 234 CD2 LEU A 18 9.930 12.230 -2.933 1.00 5.54 C ATOM 0 H LEU A 18 9.467 9.500 -0.767 1.00 63.42 H new ATOM 0 HA LEU A 18 8.954 11.173 1.451 1.00 1.43 H new ATOM 0 HB2 LEU A 18 9.159 12.960 -0.145 1.00 12.01 H new ATOM 0 HB3 LEU A 18 10.354 11.736 -0.523 1.00 12.01 H new ATOM 0 HG LEU A 18 8.431 10.906 -2.190 1.00 63.01 H new ATOM 0 HD11 LEU A 18 7.303 12.846 -3.206 1.00 2.34 H new ATOM 0 HD12 LEU A 18 6.817 12.612 -1.510 1.00 2.34 H new ATOM 0 HD13 LEU A 18 7.973 13.896 -1.935 1.00 2.34 H new ATOM 0 HD21 LEU A 18 9.561 12.201 -3.958 1.00 5.54 H new ATOM 0 HD22 LEU A 18 10.321 13.224 -2.717 1.00 5.54 H new ATOM 0 HD23 LEU A 18 10.724 11.493 -2.812 1.00 5.54 H new ATOM 246 N HIS A 19 6.428 10.572 -0.562 1.00 71.14 N ATOM 247 CA HIS A 19 4.981 10.694 -0.702 1.00 21.44 C ATOM 248 C HIS A 19 4.261 9.828 0.328 1.00 24.12 C ATOM 249 O HIS A 19 3.323 10.277 0.985 1.00 42.53 O ATOM 250 CB HIS A 19 4.548 10.295 -2.113 1.00 31.44 C ATOM 251 CG HIS A 19 3.229 10.876 -2.521 1.00 64.33 C ATOM 252 ND1 HIS A 19 2.085 10.120 -2.662 1.00 71.40 N ATOM 253 CD2 HIS A 19 2.877 12.148 -2.818 1.00 53.33 C ATOM 254 CE1 HIS A 19 1.086 10.902 -3.030 1.00 33.43 C ATOM 255 NE2 HIS A 19 1.540 12.138 -3.131 1.00 73.22 N ATOM 0 H HIS A 19 6.871 9.977 -1.262 1.00 71.14 H new ATOM 0 HA HIS A 19 4.710 11.736 -0.528 1.00 21.44 H new ATOM 0 HB2 HIS A 19 5.311 10.614 -2.822 1.00 31.44 H new ATOM 0 HB3 HIS A 19 4.491 9.208 -2.173 1.00 31.44 H new ATOM 0 HD2 HIS A 19 3.527 13.011 -2.810 1.00 53.33 H new ATOM 0 HE1 HIS A 19 0.071 10.585 -3.217 1.00 33.43 H new ATOM 0 HE2 HIS A 19 0.987 12.953 -3.398 1.00 73.22 H new ATOM 263 N GLY A 20 4.708 8.583 0.463 1.00 34.41 N ATOM 264 CA GLY A 20 4.094 7.674 1.414 1.00 61.23 C ATOM 265 C GLY A 20 4.527 6.236 1.204 1.00 3.41 C ATOM 266 O GLY A 20 4.883 5.543 2.157 1.00 23.31 O ATOM 0 H GLY A 20 5.484 8.188 -0.069 1.00 34.41 H new ATOM 0 HA2 GLY A 20 4.352 7.984 2.427 1.00 61.23 H new ATOM 0 HA3 GLY A 20 3.009 7.740 1.327 1.00 61.23 H new ATOM 270 N TYR A 21 4.496 5.787 -0.045 1.00 53.15 N ATOM 271 CA TYR A 21 4.884 4.421 -0.377 1.00 2.34 C ATOM 272 C TYR A 21 5.879 4.403 -1.533 1.00 41.11 C ATOM 273 O TYR A 21 5.709 5.112 -2.524 1.00 63.44 O ATOM 274 CB TYR A 21 3.651 3.591 -0.737 1.00 1.10 C ATOM 275 CG TYR A 21 2.843 3.154 0.464 1.00 1.31 C ATOM 276 CD1 TYR A 21 1.476 3.394 0.531 1.00 40.34 C ATOM 277 CD2 TYR A 21 3.446 2.503 1.533 1.00 64.24 C ATOM 278 CE1 TYR A 21 0.734 2.998 1.626 1.00 33.32 C ATOM 279 CE2 TYR A 21 2.712 2.101 2.631 1.00 12.34 C ATOM 280 CZ TYR A 21 1.356 2.351 2.674 1.00 50.23 C ATOM 281 OH TYR A 21 0.621 1.954 3.767 1.00 10.22 O ATOM 0 H TYR A 21 4.206 6.349 -0.845 1.00 53.15 H new ATOM 0 HA TYR A 21 5.364 3.984 0.498 1.00 2.34 H new ATOM 0 HB2 TYR A 21 3.013 4.174 -1.401 1.00 1.10 H new ATOM 0 HB3 TYR A 21 3.967 2.708 -1.292 1.00 1.10 H new ATOM 0 HD1 TYR A 21 0.985 3.899 -0.288 1.00 40.34 H new ATOM 0 HD2 TYR A 21 4.508 2.308 1.505 1.00 64.24 H new ATOM 0 HE1 TYR A 21 -0.328 3.194 1.662 1.00 33.32 H new ATOM 0 HE2 TYR A 21 3.197 1.594 3.452 1.00 12.34 H new ATOM 0 HH TYR A 21 1.210 1.512 4.414 1.00 10.22 H new ATOM 291 N GLY A 22 6.919 3.586 -1.398 1.00 21.51 N ATOM 292 CA GLY A 22 7.926 3.489 -2.438 1.00 25.50 C ATOM 293 C GLY A 22 8.894 2.345 -2.203 1.00 51.42 C ATOM 294 O GLY A 22 9.360 2.137 -1.083 1.00 22.12 O ATOM 0 H GLY A 22 7.082 2.990 -0.587 1.00 21.51 H new ATOM 0 HA2 GLY A 22 7.436 3.354 -3.402 1.00 25.50 H new ATOM 0 HA3 GLY A 22 8.481 4.426 -2.491 1.00 25.50 H new ATOM 298 N CYS A 23 9.196 1.601 -3.262 1.00 12.12 N ATOM 299 CA CYS A 23 10.112 0.471 -3.167 1.00 1.25 C ATOM 300 C CYS A 23 11.546 0.950 -2.957 1.00 71.20 C ATOM 301 O CYS A 23 11.964 1.960 -3.523 1.00 11.40 O ATOM 302 CB CYS A 23 10.029 -0.388 -4.430 1.00 10.31 C ATOM 303 SG CYS A 23 8.544 -1.439 -4.518 1.00 30.12 S ATOM 0 H CYS A 23 8.819 1.761 -4.196 1.00 12.12 H new ATOM 0 HA CYS A 23 9.819 -0.131 -2.307 1.00 1.25 H new ATOM 0 HB2 CYS A 23 10.051 0.265 -5.303 1.00 10.31 H new ATOM 0 HB3 CYS A 23 10.914 -1.022 -4.484 1.00 10.31 H new ATOM 308 N CYS A 24 12.295 0.217 -2.140 1.00 70.32 N ATOM 309 CA CYS A 24 13.682 0.565 -1.855 1.00 34.33 C ATOM 310 C CYS A 24 14.631 -0.163 -2.802 1.00 41.44 C ATOM 311 O CYS A 24 15.526 0.447 -3.388 1.00 71.14 O ATOM 312 CB CYS A 24 14.028 0.220 -0.405 1.00 13.22 C ATOM 313 SG CYS A 24 13.654 1.548 0.785 1.00 53.44 S ATOM 0 H CYS A 24 11.965 -0.622 -1.663 1.00 70.32 H new ATOM 0 HA CYS A 24 13.799 1.638 -2.005 1.00 34.33 H new ATOM 0 HB2 CYS A 24 13.481 -0.677 -0.116 1.00 13.22 H new ATOM 0 HB3 CYS A 24 15.089 -0.020 -0.343 1.00 13.22 H new TER 318 CYS A 24