USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 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+ 168:sc= 0 (180deg=-0.113) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.397 F(o=-1.8,f=-0.4) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0931 X(o=-0.093,f=-0.005) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.877 0.799 -1.575 1.00 32.45 N ATOM 2 CA CYS A 1 2.667 0.356 -2.717 1.00 74.21 C ATOM 3 C CYS A 1 2.120 -0.952 -3.282 1.00 60.20 C ATOM 4 O CYS A 1 2.880 -1.837 -3.673 1.00 65.03 O ATOM 5 CB CYS A 1 4.131 0.177 -2.313 1.00 22.24 C ATOM 6 SG CYS A 1 4.391 -1.036 -0.978 1.00 42.22 S ATOM 0 H1 CYS A 1 2.377 1.568 -1.084 1.00 32.45 H new ATOM 0 H2 CYS A 1 0.952 1.142 -1.905 1.00 32.45 H new ATOM 0 H3 CYS A 1 1.738 0.003 -0.920 1.00 32.45 H new ATOM 0 HA CYS A 1 2.602 1.121 -3.491 1.00 74.21 H new ATOM 0 HB2 CYS A 1 4.703 -0.133 -3.188 1.00 22.24 H new ATOM 0 HB3 CYS A 1 4.530 1.141 -1.997 1.00 22.24 H new ATOM 11 N ALA A 2 0.796 -1.066 -3.321 1.00 45.03 N ATOM 12 CA ALA A 2 0.148 -2.264 -3.840 1.00 52.21 C ATOM 13 C ALA A 2 0.677 -2.618 -5.226 1.00 32.13 C ATOM 14 O ALA A 2 1.104 -3.747 -5.467 1.00 63.14 O ATOM 15 CB ALA A 2 -1.361 -2.071 -3.882 1.00 42.34 C ATOM 0 H ALA A 2 0.152 -0.343 -2.999 1.00 45.03 H new ATOM 0 HA ALA A 2 0.379 -3.092 -3.170 1.00 52.21 H new ATOM 0 HB1 ALA A 2 -1.832 -2.973 -4.272 1.00 42.34 H new ATOM 0 HB2 ALA A 2 -1.731 -1.874 -2.876 1.00 42.34 H new ATOM 0 HB3 ALA A 2 -1.602 -1.227 -4.529 1.00 42.34 H new ATOM 21 N ASP A 3 0.644 -1.648 -6.132 1.00 42.42 N ATOM 22 CA ASP A 3 1.121 -1.857 -7.494 1.00 71.33 C ATOM 23 C ASP A 3 2.629 -2.085 -7.513 1.00 62.21 C ATOM 24 O ASP A 3 3.122 -2.990 -8.187 1.00 13.32 O ATOM 25 CB ASP A 3 0.763 -0.658 -8.373 1.00 51.30 C ATOM 26 CG ASP A 3 1.029 -0.917 -9.843 1.00 5.42 C ATOM 27 OD1 ASP A 3 1.270 0.060 -10.584 1.00 23.25 O ATOM 28 OD2 ASP A 3 0.998 -2.096 -10.252 1.00 42.23 O ATOM 0 H ASP A 3 0.292 -0.709 -5.948 1.00 42.42 H new ATOM 0 HA ASP A 3 0.632 -2.747 -7.891 1.00 71.33 H new ATOM 0 HB2 ASP A 3 -0.290 -0.412 -8.235 1.00 51.30 H new ATOM 0 HB3 ASP A 3 1.338 0.210 -8.050 1.00 51.30 H new ATOM 33 N ALA A 4 3.357 -1.258 -6.770 1.00 12.01 N ATOM 34 CA ALA A 4 4.808 -1.370 -6.701 1.00 5.04 C ATOM 35 C ALA A 4 5.234 -2.796 -6.365 1.00 53.55 C ATOM 36 O ALA A 4 6.287 -3.259 -6.803 1.00 1.12 O ATOM 37 CB ALA A 4 5.364 -0.396 -5.673 1.00 4.25 C ATOM 0 H ALA A 4 2.965 -0.503 -6.207 1.00 12.01 H new ATOM 0 HA ALA A 4 5.214 -1.119 -7.681 1.00 5.04 H new ATOM 0 HB1 ALA A 4 6.449 -0.490 -5.632 1.00 4.25 H new ATOM 0 HB2 ALA A 4 5.099 0.623 -5.956 1.00 4.25 H new ATOM 0 HB3 ALA A 4 4.943 -0.621 -4.693 1.00 4.25 H new ATOM 43 N VAL A 5 4.408 -3.487 -5.586 1.00 40.21 N ATOM 44 CA VAL A 5 4.699 -4.860 -5.193 1.00 34.35 C ATOM 45 C VAL A 5 5.061 -5.714 -6.403 1.00 13.13 C ATOM 46 O VAL A 5 5.898 -6.613 -6.314 1.00 14.53 O ATOM 47 CB VAL A 5 3.501 -5.501 -4.466 1.00 24.13 C ATOM 48 CG1 VAL A 5 3.812 -6.943 -4.094 1.00 12.03 C ATOM 49 CG2 VAL A 5 3.132 -4.691 -3.232 1.00 71.32 C ATOM 0 H VAL A 5 3.532 -3.118 -5.215 1.00 40.21 H new ATOM 0 HA VAL A 5 5.550 -4.821 -4.513 1.00 34.35 H new ATOM 0 HB VAL A 5 2.646 -5.502 -5.141 1.00 24.13 H new ATOM 0 HG11 VAL A 5 2.955 -7.380 -3.581 1.00 12.03 H new ATOM 0 HG12 VAL A 5 4.024 -7.514 -4.998 1.00 12.03 H new ATOM 0 HG13 VAL A 5 4.680 -6.970 -3.436 1.00 12.03 H new ATOM 0 HG21 VAL A 5 2.284 -5.158 -2.731 1.00 71.32 H new ATOM 0 HG22 VAL A 5 3.983 -4.657 -2.551 1.00 71.32 H new ATOM 0 HG23 VAL A 5 2.865 -3.677 -3.529 1.00 71.32 H new ATOM 59 N TYR A 6 4.425 -5.427 -7.533 1.00 44.34 N ATOM 60 CA TYR A 6 4.679 -6.169 -8.762 1.00 71.33 C ATOM 61 C TYR A 6 6.172 -6.219 -9.070 1.00 63.35 C ATOM 62 O TYR A 6 6.777 -7.292 -9.103 1.00 51.33 O ATOM 63 CB TYR A 6 3.926 -5.533 -9.932 1.00 44.20 C ATOM 64 CG TYR A 6 2.522 -6.065 -10.110 1.00 44.12 C ATOM 65 CD1 TYR A 6 2.294 -7.274 -10.755 1.00 35.30 C ATOM 66 CD2 TYR A 6 1.425 -5.358 -9.635 1.00 32.11 C ATOM 67 CE1 TYR A 6 1.012 -7.764 -10.921 1.00 25.22 C ATOM 68 CE2 TYR A 6 0.140 -5.841 -9.795 1.00 25.02 C ATOM 69 CZ TYR A 6 -0.061 -7.044 -10.439 1.00 24.25 C ATOM 70 OH TYR A 6 -1.339 -7.528 -10.601 1.00 44.01 O ATOM 0 H TYR A 6 3.730 -4.686 -7.624 1.00 44.34 H new ATOM 0 HA TYR A 6 4.322 -7.189 -8.620 1.00 71.33 H new ATOM 0 HB2 TYR A 6 3.880 -4.455 -9.780 1.00 44.20 H new ATOM 0 HB3 TYR A 6 4.489 -5.702 -10.850 1.00 44.20 H new ATOM 0 HD1 TYR A 6 3.132 -7.841 -11.133 1.00 35.30 H new ATOM 0 HD2 TYR A 6 1.579 -4.415 -9.132 1.00 32.11 H new ATOM 0 HE1 TYR A 6 0.852 -8.705 -11.425 1.00 25.22 H new ATOM 0 HE2 TYR A 6 -0.702 -5.280 -9.418 1.00 25.02 H new ATOM 0 HH TYR A 6 -1.979 -6.901 -10.204 1.00 44.01 H new ATOM 80 N THR A 7 6.763 -5.050 -9.296 1.00 11.44 N ATOM 81 CA THR A 7 8.185 -4.958 -9.602 1.00 12.23 C ATOM 82 C THR A 7 9.032 -5.215 -8.361 1.00 0.22 C ATOM 83 O THR A 7 10.021 -5.946 -8.412 1.00 62.33 O ATOM 84 CB THR A 7 8.547 -3.577 -10.180 1.00 0.33 C ATOM 85 OG1 THR A 7 7.592 -3.197 -11.177 1.00 63.42 O ATOM 86 CG2 THR A 7 9.942 -3.593 -10.786 1.00 2.32 C ATOM 0 H THR A 7 6.278 -4.153 -9.273 1.00 11.44 H new ATOM 0 HA THR A 7 8.398 -5.723 -10.349 1.00 12.23 H new ATOM 0 HB THR A 7 8.530 -2.851 -9.367 1.00 0.33 H new ATOM 0 HG1 THR A 7 7.829 -2.317 -11.538 1.00 63.42 H new ATOM 0 HG21 THR A 7 10.175 -2.607 -11.188 1.00 2.32 H new ATOM 0 HG22 THR A 7 10.670 -3.853 -10.017 1.00 2.32 H new ATOM 0 HG23 THR A 7 9.982 -4.330 -11.588 1.00 2.32 H new ATOM 94 N CYS A 8 8.638 -4.610 -7.245 1.00 41.53 N ATOM 95 CA CYS A 8 9.361 -4.773 -5.990 1.00 11.31 C ATOM 96 C CYS A 8 9.571 -6.250 -5.671 1.00 70.22 C ATOM 97 O CYS A 8 10.599 -6.636 -5.115 1.00 4.30 O ATOM 98 CB CYS A 8 8.600 -4.096 -4.848 1.00 23.54 C ATOM 99 SG CYS A 8 8.568 -2.278 -4.950 1.00 54.01 S ATOM 0 H CYS A 8 7.821 -4.002 -7.185 1.00 41.53 H new ATOM 0 HA CYS A 8 10.337 -4.301 -6.098 1.00 11.31 H new ATOM 0 HB2 CYS A 8 7.575 -4.467 -4.839 1.00 23.54 H new ATOM 0 HB3 CYS A 8 9.053 -4.388 -3.901 1.00 23.54 H new ATOM 104 N ARG A 9 8.589 -7.072 -6.028 1.00 64.10 N ATOM 105 CA ARG A 9 8.666 -8.507 -5.780 1.00 12.44 C ATOM 106 C ARG A 9 9.975 -9.082 -6.312 1.00 2.41 C ATOM 107 O ARG A 9 10.545 -10.001 -5.725 1.00 75.53 O ATOM 108 CB ARG A 9 7.480 -9.222 -6.430 1.00 24.30 C ATOM 109 CG ARG A 9 6.291 -9.400 -5.500 1.00 25.11 C ATOM 110 CD ARG A 9 5.003 -9.616 -6.278 1.00 51.01 C ATOM 111 NE ARG A 9 3.989 -10.300 -5.479 1.00 43.25 N ATOM 112 CZ ARG A 9 3.987 -11.610 -5.260 1.00 71.05 C ATOM 113 NH1 ARG A 9 4.940 -12.374 -5.777 1.00 54.43 N ATOM 114 NH2 ARG A 9 3.030 -12.159 -4.523 1.00 2.23 N ATOM 0 H ARG A 9 7.731 -6.769 -6.490 1.00 64.10 H new ATOM 0 HA ARG A 9 8.632 -8.667 -4.702 1.00 12.44 H new ATOM 0 HB2 ARG A 9 7.163 -8.658 -7.307 1.00 24.30 H new ATOM 0 HB3 ARG A 9 7.805 -10.201 -6.781 1.00 24.30 H new ATOM 0 HG2 ARG A 9 6.467 -10.251 -4.842 1.00 25.11 H new ATOM 0 HG3 ARG A 9 6.190 -8.520 -4.864 1.00 25.11 H new ATOM 0 HD2 ARG A 9 4.614 -8.653 -6.610 1.00 51.01 H new ATOM 0 HD3 ARG A 9 5.214 -10.201 -7.173 1.00 51.01 H new ATOM 0 HE ARG A 9 3.242 -9.741 -5.067 1.00 43.25 H new ATOM 0 HH11 ARG A 9 5.677 -11.956 -6.345 1.00 54.43 H new ATOM 0 HH12 ARG A 9 4.936 -13.380 -5.607 1.00 54.43 H new ATOM 0 HH21 ARG A 9 2.295 -11.575 -4.124 1.00 2.23 H new ATOM 0 HH22 ARG A 9 3.029 -13.165 -4.355 1.00 2.23 H new ATOM 128 N ALA A 10 10.446 -8.533 -7.427 1.00 23.00 N ATOM 129 CA ALA A 10 11.689 -8.990 -8.037 1.00 74.04 C ATOM 130 C ALA A 10 12.844 -8.929 -7.044 1.00 35.05 C ATOM 131 O ALA A 10 13.548 -9.916 -6.834 1.00 14.22 O ATOM 132 CB ALA A 10 12.007 -8.159 -9.271 1.00 62.04 C ATOM 0 H ALA A 10 9.986 -7.772 -7.926 1.00 23.00 H new ATOM 0 HA ALA A 10 11.557 -10.030 -8.336 1.00 74.04 H new ATOM 0 HB1 ALA A 10 12.937 -8.511 -9.717 1.00 62.04 H new ATOM 0 HB2 ALA A 10 11.198 -8.258 -9.995 1.00 62.04 H new ATOM 0 HB3 ALA A 10 12.114 -7.112 -8.987 1.00 62.04 H new ATOM 138 N GLY A 11 13.033 -7.762 -6.434 1.00 60.51 N ATOM 139 CA GLY A 11 14.105 -7.595 -5.470 1.00 52.42 C ATOM 140 C GLY A 11 14.096 -6.222 -4.827 1.00 65.01 C ATOM 141 O GLY A 11 15.028 -5.439 -5.010 1.00 21.00 O ATOM 0 H GLY A 11 12.463 -6.930 -6.590 1.00 60.51 H new ATOM 0 HA2 GLY A 11 14.015 -8.356 -4.695 1.00 52.42 H new ATOM 0 HA3 GLY A 11 15.063 -7.755 -5.965 1.00 52.42 H new ATOM 145 N GLN A 12 13.041 -5.930 -4.074 1.00 3.43 N ATOM 146 CA GLN A 12 12.915 -4.641 -3.404 1.00 3.42 C ATOM 147 C GLN A 12 11.906 -4.717 -2.263 1.00 4.44 C ATOM 148 O GLN A 12 11.096 -5.642 -2.196 1.00 2.32 O ATOM 149 CB GLN A 12 12.493 -3.562 -4.403 1.00 11.02 C ATOM 150 CG GLN A 12 13.614 -2.605 -4.775 1.00 71.23 C ATOM 151 CD GLN A 12 13.104 -1.232 -5.165 1.00 73.05 C ATOM 152 OE1 GLN A 12 13.244 -0.269 -4.262 1.00 72.31 O flip ATOM 153 NE2 GLN A 12 12.589 -1.038 -6.267 1.00 31.33 N flip ATOM 0 H GLN A 12 12.262 -6.568 -3.912 1.00 3.43 H new ATOM 0 HA GLN A 12 13.888 -4.380 -2.988 1.00 3.42 H new ATOM 0 HB2 GLN A 12 12.121 -4.042 -5.308 1.00 11.02 H new ATOM 0 HB3 GLN A 12 11.665 -2.992 -3.981 1.00 11.02 H new ATOM 0 HG2 GLN A 12 14.298 -2.508 -3.932 1.00 71.23 H new ATOM 0 HG3 GLN A 12 14.185 -3.025 -5.603 1.00 71.23 H new ATOM 0 HE21 GLN A 12 12.501 -1.807 -6.931 1.00 31.33 H new ATOM 0 HE22 GLN A 12 12.250 -0.108 -6.515 1.00 31.33 H new ATOM 162 N THR A 13 11.961 -3.738 -1.365 1.00 11.42 N ATOM 163 CA THR A 13 11.053 -3.694 -0.225 1.00 64.22 C ATOM 164 C THR A 13 10.306 -2.367 -0.168 1.00 3.44 C ATOM 165 O THR A 13 10.780 -1.353 -0.682 1.00 20.02 O ATOM 166 CB THR A 13 11.807 -3.904 1.102 1.00 61.14 C ATOM 167 OG1 THR A 13 12.970 -4.710 0.882 1.00 20.31 O ATOM 168 CG2 THR A 13 10.910 -4.570 2.134 1.00 11.42 C ATOM 0 H THR A 13 12.625 -2.965 -1.405 1.00 11.42 H new ATOM 0 HA THR A 13 10.337 -4.505 -0.360 1.00 64.22 H new ATOM 0 HB THR A 13 12.109 -2.928 1.482 1.00 61.14 H new ATOM 0 HG1 THR A 13 13.445 -4.838 1.730 1.00 20.31 H new ATOM 0 HG21 THR A 13 11.464 -4.708 3.063 1.00 11.42 H new ATOM 0 HG22 THR A 13 10.040 -3.940 2.321 1.00 11.42 H new ATOM 0 HG23 THR A 13 10.582 -5.540 1.759 1.00 11.42 H new ATOM 176 N CYS A 14 9.136 -2.378 0.462 1.00 61.51 N ATOM 177 CA CYS A 14 8.323 -1.175 0.587 1.00 34.24 C ATOM 178 C CYS A 14 8.830 -0.291 1.723 1.00 65.30 C ATOM 179 O CYS A 14 9.129 -0.775 2.815 1.00 25.11 O ATOM 180 CB CYS A 14 6.859 -1.547 0.832 1.00 72.23 C ATOM 181 SG CYS A 14 5.672 -0.255 0.343 1.00 13.54 S ATOM 0 H CYS A 14 8.730 -3.208 0.894 1.00 61.51 H new ATOM 0 HA CYS A 14 8.399 -0.617 -0.346 1.00 34.24 H new ATOM 0 HB2 CYS A 14 6.631 -2.461 0.284 1.00 72.23 H new ATOM 0 HB3 CYS A 14 6.724 -1.768 1.891 1.00 72.23 H new ATOM 186 N CYS A 15 8.925 1.007 1.457 1.00 2.24 N ATOM 187 CA CYS A 15 9.397 1.960 2.455 1.00 34.11 C ATOM 188 C CYS A 15 8.541 3.224 2.447 1.00 22.44 C ATOM 189 O CYS A 15 7.639 3.370 1.622 1.00 22.15 O ATOM 190 CB CYS A 15 10.861 2.320 2.195 1.00 54.30 C ATOM 191 SG CYS A 15 11.943 0.881 1.919 1.00 52.21 S ATOM 0 H CYS A 15 8.681 1.424 0.558 1.00 2.24 H new ATOM 0 HA CYS A 15 9.314 1.492 3.436 1.00 34.11 H new ATOM 0 HB2 CYS A 15 10.914 2.973 1.324 1.00 54.30 H new ATOM 0 HB3 CYS A 15 11.240 2.889 3.044 1.00 54.30 H new ATOM 196 N ARG A 16 8.832 4.134 3.372 1.00 75.45 N ATOM 197 CA ARG A 16 8.089 5.384 3.472 1.00 11.21 C ATOM 198 C ARG A 16 8.570 6.387 2.428 1.00 55.35 C ATOM 199 O ARG A 16 9.641 6.976 2.564 1.00 21.01 O ATOM 200 CB ARG A 16 8.239 5.980 4.873 1.00 34.43 C ATOM 201 CG ARG A 16 7.255 5.413 5.884 1.00 20.11 C ATOM 202 CD ARG A 16 7.770 4.121 6.498 1.00 20.25 C ATOM 203 NE ARG A 16 8.813 4.364 7.491 1.00 45.42 N ATOM 204 CZ ARG A 16 9.531 3.399 8.055 1.00 41.22 C ATOM 205 NH1 ARG A 16 9.319 2.132 7.726 1.00 44.55 N ATOM 206 NH2 ARG A 16 10.463 3.700 8.950 1.00 42.51 N ATOM 0 H ARG A 16 9.576 4.029 4.062 1.00 75.45 H new ATOM 0 HA ARG A 16 7.037 5.168 3.286 1.00 11.21 H new ATOM 0 HB2 ARG A 16 9.254 5.802 5.228 1.00 34.43 H new ATOM 0 HB3 ARG A 16 8.106 7.060 4.815 1.00 34.43 H new ATOM 0 HG2 ARG A 16 7.078 6.146 6.671 1.00 20.11 H new ATOM 0 HG3 ARG A 16 6.297 5.229 5.398 1.00 20.11 H new ATOM 0 HD2 ARG A 16 6.943 3.587 6.965 1.00 20.25 H new ATOM 0 HD3 ARG A 16 8.162 3.477 5.711 1.00 20.25 H new ATOM 0 HE ARG A 16 9.001 5.328 7.767 1.00 45.42 H new ATOM 0 HH11 ARG A 16 8.603 1.897 7.038 1.00 44.55 H new ATOM 0 HH12 ARG A 16 9.872 1.393 8.160 1.00 44.55 H new ATOM 0 HH21 ARG A 16 10.629 4.673 9.206 1.00 42.51 H new ATOM 0 HH22 ARG A 16 11.014 2.958 9.382 1.00 42.51 H new ATOM 220 N GLY A 17 7.768 6.576 1.383 1.00 4.31 N ATOM 221 CA GLY A 17 8.129 7.508 0.330 1.00 22.25 C ATOM 222 C GLY A 17 7.854 8.949 0.712 1.00 25.21 C ATOM 223 O GLY A 17 7.248 9.219 1.750 1.00 45.41 O ATOM 0 H GLY A 17 6.876 6.101 1.247 1.00 4.31 H new ATOM 0 HA2 GLY A 17 9.187 7.393 0.095 1.00 22.25 H new ATOM 0 HA3 GLY A 17 7.573 7.263 -0.575 1.00 22.25 H new ATOM 227 N LEU A 18 8.302 9.877 -0.127 1.00 32.34 N ATOM 228 CA LEU A 18 8.102 11.299 0.129 1.00 43.11 C ATOM 229 C LEU A 18 6.624 11.614 0.333 1.00 73.44 C ATOM 230 O LEU A 18 6.259 12.385 1.220 1.00 12.51 O ATOM 231 CB LEU A 18 8.657 12.128 -1.031 1.00 12.43 C ATOM 232 CG LEU A 18 10.128 12.532 -0.924 1.00 72.32 C ATOM 233 CD1 LEU A 18 11.019 11.473 -1.556 1.00 54.53 C ATOM 234 CD2 LEU A 18 10.358 13.886 -1.579 1.00 63.10 C ATOM 0 H LEU A 18 8.806 9.670 -0.990 1.00 32.34 H new ATOM 0 HA LEU A 18 8.638 11.558 1.042 1.00 43.11 H new ATOM 0 HB2 LEU A 18 8.523 11.562 -1.953 1.00 12.43 H new ATOM 0 HB3 LEU A 18 8.058 13.034 -1.123 1.00 12.43 H new ATOM 0 HG LEU A 18 10.387 12.613 0.132 1.00 72.32 H new ATOM 0 HD11 LEU A 18 12.062 11.777 -1.471 1.00 54.53 H new ATOM 0 HD12 LEU A 18 10.875 10.523 -1.042 1.00 54.53 H new ATOM 0 HD13 LEU A 18 10.759 11.360 -2.608 1.00 54.53 H new ATOM 0 HD21 LEU A 18 11.410 14.158 -1.493 1.00 63.10 H new ATOM 0 HD22 LEU A 18 10.082 13.832 -2.632 1.00 63.10 H new ATOM 0 HD23 LEU A 18 9.747 14.639 -1.081 1.00 63.10 H new ATOM 246 N HIS A 19 5.776 11.009 -0.494 1.00 0.02 N ATOM 247 CA HIS A 19 4.336 11.222 -0.403 1.00 10.45 C ATOM 248 C HIS A 19 3.739 10.415 0.746 1.00 32.10 C ATOM 249 O HIS A 19 2.843 10.883 1.447 1.00 74.01 O ATOM 250 CB HIS A 19 3.658 10.838 -1.718 1.00 12.40 C ATOM 251 CG HIS A 19 2.288 11.423 -1.879 1.00 22.23 C ATOM 252 ND1 HIS A 19 1.316 10.855 -2.675 1.00 22.42 N ATOM 253 CD2 HIS A 19 1.730 12.531 -1.338 1.00 54.04 C ATOM 254 CE1 HIS A 19 0.220 11.589 -2.619 1.00 15.03 C ATOM 255 NE2 HIS A 19 0.444 12.612 -1.814 1.00 11.10 N ATOM 0 H HIS A 19 6.062 10.368 -1.234 1.00 0.02 H new ATOM 0 HA HIS A 19 4.162 12.280 -0.209 1.00 10.45 H new ATOM 0 HB2 HIS A 19 4.284 11.165 -2.549 1.00 12.40 H new ATOM 0 HB3 HIS A 19 3.590 9.752 -1.778 1.00 12.40 H new ATOM 0 HD2 HIS A 19 2.207 13.222 -0.659 1.00 54.04 H new ATOM 0 HE1 HIS A 19 -0.703 11.387 -3.142 1.00 15.03 H new ATOM 0 HE2 HIS A 19 -0.229 13.343 -1.583 1.00 11.10 H new ATOM 263 N GLY A 20 4.242 9.198 0.932 1.00 11.22 N ATOM 264 CA GLY A 20 3.745 8.345 1.996 1.00 5.11 C ATOM 265 C GLY A 20 4.227 6.914 1.864 1.00 72.11 C ATOM 266 O GLY A 20 4.716 6.324 2.828 1.00 14.40 O ATOM 0 H GLY A 20 4.984 8.788 0.365 1.00 11.22 H new ATOM 0 HA2 GLY A 20 4.065 8.746 2.958 1.00 5.11 H new ATOM 0 HA3 GLY A 20 2.655 8.360 1.991 1.00 5.11 H new ATOM 270 N TYR A 21 4.087 6.353 0.668 1.00 65.20 N ATOM 271 CA TYR A 21 4.508 4.980 0.414 1.00 21.01 C ATOM 272 C TYR A 21 5.387 4.901 -0.830 1.00 61.23 C ATOM 273 O TYR A 21 5.280 5.729 -1.734 1.00 33.40 O ATOM 274 CB TYR A 21 3.288 4.073 0.249 1.00 72.23 C ATOM 275 CG TYR A 21 2.470 3.921 1.512 1.00 41.45 C ATOM 276 CD1 TYR A 21 1.434 4.800 1.801 1.00 34.02 C ATOM 277 CD2 TYR A 21 2.734 2.899 2.415 1.00 72.23 C ATOM 278 CE1 TYR A 21 0.685 4.666 2.954 1.00 33.22 C ATOM 279 CE2 TYR A 21 1.989 2.756 3.569 1.00 0.15 C ATOM 280 CZ TYR A 21 0.966 3.642 3.835 1.00 40.30 C ATOM 281 OH TYR A 21 0.221 3.504 4.984 1.00 43.31 O ATOM 0 H TYR A 21 3.685 6.828 -0.141 1.00 65.20 H new ATOM 0 HA TYR A 21 5.091 4.641 1.270 1.00 21.01 H new ATOM 0 HB2 TYR A 21 2.652 4.474 -0.540 1.00 72.23 H new ATOM 0 HB3 TYR A 21 3.620 3.088 -0.079 1.00 72.23 H new ATOM 0 HD1 TYR A 21 1.210 5.602 1.113 1.00 34.02 H new ATOM 0 HD2 TYR A 21 3.536 2.204 2.211 1.00 72.23 H new ATOM 0 HE1 TYR A 21 -0.116 5.359 3.165 1.00 33.22 H new ATOM 0 HE2 TYR A 21 2.206 1.955 4.260 1.00 0.15 H new ATOM 0 HH TYR A 21 0.547 2.733 5.494 1.00 43.31 H new ATOM 291 N GLY A 22 6.258 3.896 -0.869 1.00 54.42 N ATOM 292 CA GLY A 22 7.143 3.726 -2.006 1.00 71.44 C ATOM 293 C GLY A 22 8.352 2.874 -1.677 1.00 24.52 C ATOM 294 O GLY A 22 9.006 3.080 -0.654 1.00 64.40 O ATOM 0 H GLY A 22 6.366 3.197 -0.134 1.00 54.42 H new ATOM 0 HA2 GLY A 22 6.591 3.267 -2.826 1.00 71.44 H new ATOM 0 HA3 GLY A 22 7.475 4.704 -2.353 1.00 71.44 H new ATOM 298 N CYS A 23 8.651 1.912 -2.544 1.00 73.10 N ATOM 299 CA CYS A 23 9.788 1.023 -2.340 1.00 2.22 C ATOM 300 C CYS A 23 11.093 1.813 -2.286 1.00 52.13 C ATOM 301 O CYS A 23 11.262 2.803 -2.999 1.00 12.24 O ATOM 302 CB CYS A 23 9.855 -0.019 -3.458 1.00 45.42 C ATOM 303 SG CYS A 23 8.887 -1.526 -3.129 1.00 64.32 S ATOM 0 H CYS A 23 8.121 1.728 -3.396 1.00 73.10 H new ATOM 0 HA CYS A 23 9.652 0.513 -1.386 1.00 2.22 H new ATOM 0 HB2 CYS A 23 9.499 0.434 -4.384 1.00 45.42 H new ATOM 0 HB3 CYS A 23 10.897 -0.297 -3.619 1.00 45.42 H new ATOM 308 N CYS A 24 12.013 1.368 -1.437 1.00 51.01 N ATOM 309 CA CYS A 24 13.303 2.032 -1.289 1.00 75.32 C ATOM 310 C CYS A 24 14.059 2.051 -2.614 1.00 43.42 C ATOM 311 O CYS A 24 14.663 3.060 -2.980 1.00 25.31 O ATOM 312 CB CYS A 24 14.142 1.329 -0.220 1.00 73.14 C ATOM 313 SG CYS A 24 13.756 1.842 1.484 1.00 11.24 S ATOM 0 H CYS A 24 11.889 0.550 -0.841 1.00 51.01 H new ATOM 0 HA CYS A 24 13.121 3.061 -0.980 1.00 75.32 H new ATOM 0 HB2 CYS A 24 13.993 0.253 -0.306 1.00 73.14 H new ATOM 0 HB3 CYS A 24 15.197 1.522 -0.416 1.00 73.14 H new