USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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+ 140:sc= 1.34 (180deg=-3.78!) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0087 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.743 3.113 6.327 1.00 0.34 N ATOM 2 CA ARG A 1 10.188 4.536 6.175 1.00 0.34 C ATOM 3 C ARG A 1 11.149 4.668 4.976 1.00 0.28 C ATOM 4 O ARG A 1 12.231 4.103 4.970 1.00 0.38 O ATOM 5 CB ARG A 1 10.893 5.011 7.463 1.00 0.51 C ATOM 6 CG ARG A 1 11.912 3.963 7.942 1.00 0.61 C ATOM 7 CD ARG A 1 13.301 4.602 8.039 1.00 0.78 C ATOM 8 NE ARG A 1 13.962 4.542 6.698 1.00 0.58 N ATOM 9 CZ ARG A 1 15.233 4.813 6.556 1.00 0.78 C ATOM 10 NH1 ARG A 1 15.936 5.252 7.557 1.00 1.12 N ATOM 11 NH2 ARG A 1 15.800 4.633 5.405 1.00 0.78 N ATOM 0 H1 ARG A 1 9.713 2.865 7.336 1.00 0.34 H new ATOM 0 H2 ARG A 1 8.795 3.000 5.914 1.00 0.34 H new ATOM 0 H3 ARG A 1 10.412 2.486 5.836 1.00 0.34 H new ATOM 0 HA ARG A 1 9.311 5.159 5.997 1.00 0.34 H new ATOM 0 HB2 ARG A 1 11.398 5.959 7.279 1.00 0.51 H new ATOM 0 HB3 ARG A 1 10.154 5.190 8.244 1.00 0.51 H new ATOM 0 HG2 ARG A 1 11.614 3.569 8.913 1.00 0.61 H new ATOM 0 HG3 ARG A 1 11.936 3.121 7.250 1.00 0.61 H new ATOM 0 HD2 ARG A 1 13.217 5.637 8.371 1.00 0.78 H new ATOM 0 HD3 ARG A 1 13.905 4.078 8.780 1.00 0.78 H new ATOM 0 HE ARG A 1 13.411 4.285 5.879 1.00 0.58 H new ATOM 0 HH11 ARG A 1 15.497 5.389 8.467 1.00 1.12 H new ATOM 0 HH12 ARG A 1 16.927 5.459 7.432 1.00 1.12 H new ATOM 0 HH21 ARG A 1 15.255 4.282 4.617 1.00 0.78 H new ATOM 0 HH22 ARG A 1 16.791 4.842 5.287 1.00 0.78 H new ATOM 27 N GLY A 2 10.758 5.413 3.964 1.00 0.26 N ATOM 28 CA GLY A 2 11.638 5.592 2.757 1.00 0.33 C ATOM 29 C GLY A 2 11.010 4.888 1.551 1.00 0.32 C ATOM 30 O GLY A 2 11.476 3.845 1.118 1.00 0.39 O ATOM 0 H GLY A 2 9.866 5.906 3.921 1.00 0.26 H new ATOM 0 HA2 GLY A 2 11.768 6.653 2.544 1.00 0.33 H new ATOM 0 HA3 GLY A 2 12.629 5.183 2.954 1.00 0.33 H new ATOM 34 N GLY A 3 9.950 5.444 1.014 1.00 0.34 N ATOM 35 CA GLY A 3 9.267 4.810 -0.160 1.00 0.43 C ATOM 36 C GLY A 3 8.057 4.009 0.332 1.00 0.35 C ATOM 37 O GLY A 3 8.203 3.012 1.017 1.00 0.40 O ATOM 0 H GLY A 3 9.527 6.313 1.339 1.00 0.34 H new ATOM 0 HA2 GLY A 3 8.948 5.576 -0.867 1.00 0.43 H new ATOM 0 HA3 GLY A 3 9.960 4.156 -0.689 1.00 0.43 H new ATOM 41 N ARG A 4 6.866 4.442 -0.007 1.00 0.32 N ATOM 42 CA ARG A 4 5.637 3.717 0.441 1.00 0.27 C ATOM 43 C ARG A 4 4.903 3.124 -0.771 1.00 0.22 C ATOM 44 O ARG A 4 5.112 3.535 -1.900 1.00 0.29 O ATOM 45 CB ARG A 4 4.712 4.691 1.191 1.00 0.33 C ATOM 46 CG ARG A 4 4.230 5.803 0.248 1.00 0.39 C ATOM 47 CD ARG A 4 2.759 5.571 -0.107 1.00 0.44 C ATOM 48 NE ARG A 4 2.677 4.970 -1.474 1.00 0.36 N ATOM 49 CZ ARG A 4 2.540 5.717 -2.539 1.00 0.44 C ATOM 50 NH1 ARG A 4 2.588 7.013 -2.461 1.00 0.60 N ATOM 51 NH2 ARG A 4 2.358 5.152 -3.693 1.00 0.48 N ATOM 0 H ARG A 4 6.693 5.270 -0.577 1.00 0.32 H new ATOM 0 HA ARG A 4 5.923 2.904 1.109 1.00 0.27 H new ATOM 0 HB2 ARG A 4 3.856 4.151 1.595 1.00 0.33 H new ATOM 0 HB3 ARG A 4 5.242 5.127 2.038 1.00 0.33 H new ATOM 0 HG2 ARG A 4 4.351 6.776 0.724 1.00 0.39 H new ATOM 0 HG3 ARG A 4 4.836 5.814 -0.658 1.00 0.39 H new ATOM 0 HD2 ARG A 4 2.295 4.909 0.624 1.00 0.44 H new ATOM 0 HD3 ARG A 4 2.211 6.513 -0.076 1.00 0.44 H new ATOM 0 HE ARG A 4 2.729 3.957 -1.578 1.00 0.36 H new ATOM 0 HH11 ARG A 4 2.735 7.464 -1.558 1.00 0.60 H new ATOM 0 HH12 ARG A 4 2.479 7.579 -3.303 1.00 0.60 H new ATOM 0 HH21 ARG A 4 2.323 4.135 -3.763 1.00 0.48 H new ATOM 0 HH22 ARG A 4 2.250 5.725 -4.530 1.00 0.48 H new ATOM 65 N LEU A 5 4.039 2.164 -0.544 1.00 0.19 N ATOM 66 CA LEU A 5 3.286 1.542 -1.681 1.00 0.17 C ATOM 67 C LEU A 5 1.833 1.258 -1.287 1.00 0.15 C ATOM 68 O LEU A 5 1.520 0.964 -0.145 1.00 0.24 O ATOM 69 CB LEU A 5 3.960 0.237 -2.107 1.00 0.23 C ATOM 70 CG LEU A 5 4.065 -0.690 -0.910 1.00 0.29 C ATOM 71 CD1 LEU A 5 4.067 -2.139 -1.390 1.00 0.38 C ATOM 72 CD2 LEU A 5 5.365 -0.418 -0.147 1.00 0.35 C ATOM 0 H LEU A 5 3.822 1.784 0.377 1.00 0.19 H new ATOM 0 HA LEU A 5 3.292 2.246 -2.513 1.00 0.17 H new ATOM 0 HB2 LEU A 5 3.385 -0.240 -2.901 1.00 0.23 H new ATOM 0 HB3 LEU A 5 4.952 0.442 -2.510 1.00 0.23 H new ATOM 0 HG LEU A 5 3.215 -0.515 -0.251 1.00 0.29 H new ATOM 0 HD11 LEU A 5 4.142 -2.807 -0.532 1.00 0.38 H new ATOM 0 HD12 LEU A 5 3.143 -2.345 -1.930 1.00 0.38 H new ATOM 0 HD13 LEU A 5 4.917 -2.302 -2.052 1.00 0.38 H new ATOM 0 HD21 LEU A 5 5.431 -1.088 0.710 1.00 0.35 H new ATOM 0 HD22 LEU A 5 6.216 -0.587 -0.806 1.00 0.35 H new ATOM 0 HD23 LEU A 5 5.374 0.616 0.199 1.00 0.35 H new ATOM 84 N CYS A 6 0.954 1.327 -2.251 1.00 0.17 N ATOM 85 CA CYS A 6 -0.491 1.050 -2.006 1.00 0.19 C ATOM 86 C CYS A 6 -0.935 -0.017 -3.009 1.00 0.21 C ATOM 87 O CYS A 6 -0.720 0.126 -4.200 1.00 0.27 O ATOM 88 CB CYS A 6 -1.307 2.334 -2.216 1.00 0.26 C ATOM 89 SG CYS A 6 -2.380 2.630 -0.789 1.00 0.32 S ATOM 0 H CYS A 6 1.181 1.568 -3.216 1.00 0.17 H new ATOM 0 HA CYS A 6 -0.648 0.703 -0.985 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.636 3.181 -2.358 1.00 0.26 H new ATOM 0 HB3 CYS A 6 -1.908 2.248 -3.121 1.00 0.26 H new ATOM 94 N TYR A 7 -1.517 -1.094 -2.549 1.00 0.21 N ATOM 95 CA TYR A 7 -1.929 -2.176 -3.500 1.00 0.27 C ATOM 96 C TYR A 7 -3.142 -2.947 -2.980 1.00 0.25 C ATOM 97 O TYR A 7 -3.433 -2.952 -1.797 1.00 0.28 O ATOM 98 CB TYR A 7 -0.771 -3.163 -3.696 1.00 0.32 C ATOM 99 CG TYR A 7 -0.087 -3.470 -2.381 1.00 0.30 C ATOM 100 CD1 TYR A 7 0.737 -2.514 -1.778 1.00 0.29 C ATOM 101 CD2 TYR A 7 -0.268 -4.717 -1.774 1.00 0.37 C ATOM 102 CE1 TYR A 7 1.376 -2.801 -0.570 1.00 0.33 C ATOM 103 CE2 TYR A 7 0.377 -5.006 -0.567 1.00 0.41 C ATOM 104 CZ TYR A 7 1.197 -4.048 0.036 1.00 0.39 C ATOM 105 OH TYR A 7 1.833 -4.338 1.223 1.00 0.48 O ATOM 0 H TYR A 7 -1.724 -1.273 -1.566 1.00 0.21 H new ATOM 0 HA TYR A 7 -2.193 -1.701 -4.445 1.00 0.27 H new ATOM 0 HB2 TYR A 7 -1.147 -4.086 -4.138 1.00 0.32 H new ATOM 0 HB3 TYR A 7 -0.048 -2.745 -4.397 1.00 0.32 H new ATOM 0 HD1 TYR A 7 0.879 -1.552 -2.248 1.00 0.29 H new ATOM 0 HD2 TYR A 7 -0.905 -5.456 -2.237 1.00 0.37 H new ATOM 0 HE1 TYR A 7 2.008 -2.060 -0.104 1.00 0.33 H new ATOM 0 HE2 TYR A 7 0.241 -5.970 -0.100 1.00 0.41 H new ATOM 0 HH TYR A 7 1.599 -5.246 1.506 1.00 0.48 H new ATOM 115 N CYS A 8 -3.832 -3.621 -3.867 1.00 0.27 N ATOM 116 CA CYS A 8 -5.019 -4.428 -3.455 1.00 0.26 C ATOM 117 C CYS A 8 -4.654 -5.908 -3.501 1.00 0.31 C ATOM 118 O CYS A 8 -4.343 -6.457 -4.543 1.00 0.42 O ATOM 119 CB CYS A 8 -6.204 -4.135 -4.385 1.00 0.31 C ATOM 120 SG CYS A 8 -7.521 -3.316 -3.445 1.00 0.33 S ATOM 0 H CYS A 8 -3.621 -3.646 -4.865 1.00 0.27 H new ATOM 0 HA CYS A 8 -5.311 -4.162 -2.439 1.00 0.26 H new ATOM 0 HB2 CYS A 8 -5.884 -3.500 -5.211 1.00 0.31 H new ATOM 0 HB3 CYS A 8 -6.576 -5.062 -4.821 1.00 0.31 H new ATOM 125 N ARG A 9 -4.686 -6.551 -2.364 1.00 0.30 N ATOM 126 CA ARG A 9 -4.340 -7.996 -2.293 1.00 0.39 C ATOM 127 C ARG A 9 -5.127 -8.644 -1.149 1.00 0.38 C ATOM 128 O ARG A 9 -5.592 -7.975 -0.245 1.00 0.36 O ATOM 129 CB ARG A 9 -2.834 -8.147 -2.048 1.00 0.49 C ATOM 130 CG ARG A 9 -2.219 -9.022 -3.147 1.00 0.71 C ATOM 131 CD ARG A 9 -1.149 -8.231 -3.902 1.00 0.65 C ATOM 132 NE ARG A 9 0.010 -7.973 -2.990 1.00 0.69 N ATOM 133 CZ ARG A 9 1.094 -7.387 -3.425 1.00 0.95 C ATOM 134 NH1 ARG A 9 1.174 -6.950 -4.648 1.00 1.17 N ATOM 135 NH2 ARG A 9 2.106 -7.245 -2.627 1.00 1.24 N ATOM 0 H ARG A 9 -4.941 -6.128 -1.471 1.00 0.30 H new ATOM 0 HA ARG A 9 -4.598 -8.488 -3.231 1.00 0.39 H new ATOM 0 HB2 ARG A 9 -2.357 -7.167 -2.040 1.00 0.49 H new ATOM 0 HB3 ARG A 9 -2.658 -8.596 -1.070 1.00 0.49 H new ATOM 0 HG2 ARG A 9 -1.780 -9.918 -2.708 1.00 0.71 H new ATOM 0 HG3 ARG A 9 -2.995 -9.353 -3.838 1.00 0.71 H new ATOM 0 HD2 ARG A 9 -0.820 -8.788 -4.779 1.00 0.65 H new ATOM 0 HD3 ARG A 9 -1.562 -7.288 -4.260 1.00 0.65 H new ATOM 0 HE ARG A 9 -0.047 -8.259 -2.013 1.00 0.69 H new ATOM 0 HH11 ARG A 9 0.383 -7.063 -5.283 1.00 1.17 H new ATOM 0 HH12 ARG A 9 2.027 -6.495 -4.972 1.00 1.17 H new ATOM 0 HH21 ARG A 9 2.052 -7.589 -1.668 1.00 1.24 H new ATOM 0 HH22 ARG A 9 2.956 -6.789 -2.958 1.00 1.24 H new ATOM 149 N ARG A 10 -5.303 -9.939 -1.204 1.00 0.44 N ATOM 150 CA ARG A 10 -6.082 -10.663 -0.147 1.00 0.47 C ATOM 151 C ARG A 10 -7.486 -10.045 -0.036 1.00 0.37 C ATOM 152 O ARG A 10 -8.104 -10.064 1.015 1.00 0.39 O ATOM 153 CB ARG A 10 -5.353 -10.567 1.201 1.00 0.55 C ATOM 154 CG ARG A 10 -5.205 -11.967 1.811 1.00 0.67 C ATOM 155 CD ARG A 10 -6.311 -12.201 2.843 1.00 0.70 C ATOM 156 NE ARG A 10 -6.390 -13.664 3.161 1.00 0.92 N ATOM 157 CZ ARG A 10 -7.522 -14.232 3.492 1.00 1.37 C ATOM 158 NH1 ARG A 10 -8.607 -13.530 3.641 1.00 1.62 N ATOM 159 NH2 ARG A 10 -7.560 -15.515 3.684 1.00 1.95 N ATOM 0 H ARG A 10 -4.936 -10.536 -1.945 1.00 0.44 H new ATOM 0 HA ARG A 10 -6.172 -11.715 -0.419 1.00 0.47 H new ATOM 0 HB2 ARG A 10 -4.371 -10.115 1.063 1.00 0.55 H new ATOM 0 HB3 ARG A 10 -5.909 -9.921 1.880 1.00 0.55 H new ATOM 0 HG2 ARG A 10 -5.260 -12.723 1.028 1.00 0.67 H new ATOM 0 HG3 ARG A 10 -4.227 -12.067 2.283 1.00 0.67 H new ATOM 0 HD2 ARG A 10 -6.106 -11.631 3.749 1.00 0.70 H new ATOM 0 HD3 ARG A 10 -7.267 -11.849 2.455 1.00 0.70 H new ATOM 0 HE ARG A 10 -5.542 -14.230 3.118 1.00 0.92 H new ATOM 0 HH11 ARG A 10 -8.584 -12.520 3.500 1.00 1.62 H new ATOM 0 HH12 ARG A 10 -9.480 -13.989 3.899 1.00 1.62 H new ATOM 0 HH21 ARG A 10 -6.712 -16.072 3.577 1.00 1.95 H new ATOM 0 HH22 ARG A 10 -8.438 -15.966 3.942 1.00 1.95 H new ATOM 173 N ARG A 11 -7.983 -9.500 -1.130 1.00 0.33 N ATOM 174 CA ARG A 11 -9.341 -8.872 -1.147 1.00 0.29 C ATOM 175 C ARG A 11 -9.307 -7.479 -0.483 1.00 0.23 C ATOM 176 O ARG A 11 -10.319 -7.003 0.004 1.00 0.29 O ATOM 177 CB ARG A 11 -10.347 -9.783 -0.413 1.00 0.36 C ATOM 178 CG ARG A 11 -11.574 -10.066 -1.300 1.00 0.48 C ATOM 179 CD ARG A 11 -12.414 -8.792 -1.492 1.00 0.61 C ATOM 180 NE ARG A 11 -12.439 -7.998 -0.221 1.00 0.58 N ATOM 181 CZ ARG A 11 -13.477 -7.980 0.574 1.00 1.01 C ATOM 182 NH1 ARG A 11 -14.508 -8.742 0.360 1.00 1.19 N ATOM 183 NH2 ARG A 11 -13.473 -7.186 1.599 1.00 1.43 N ATOM 0 H ARG A 11 -7.492 -9.466 -2.023 1.00 0.33 H new ATOM 0 HA ARG A 11 -9.655 -8.750 -2.184 1.00 0.29 H new ATOM 0 HB2 ARG A 11 -9.864 -10.722 -0.142 1.00 0.36 H new ATOM 0 HB3 ARG A 11 -10.665 -9.308 0.515 1.00 0.36 H new ATOM 0 HG2 ARG A 11 -11.248 -10.442 -2.270 1.00 0.48 H new ATOM 0 HG3 ARG A 11 -12.185 -10.845 -0.845 1.00 0.48 H new ATOM 0 HD2 ARG A 11 -11.997 -8.189 -2.299 1.00 0.61 H new ATOM 0 HD3 ARG A 11 -13.430 -9.057 -1.785 1.00 0.61 H new ATOM 0 HE ARG A 11 -11.616 -7.452 0.033 1.00 0.58 H new ATOM 0 HH11 ARG A 11 -14.519 -9.372 -0.442 1.00 1.19 H new ATOM 0 HH12 ARG A 11 -15.306 -8.710 0.994 1.00 1.19 H new ATOM 0 HH21 ARG A 11 -12.667 -6.586 1.776 1.00 1.43 H new ATOM 0 HH22 ARG A 11 -14.276 -7.161 2.228 1.00 1.43 H new ATOM 197 N PHE A 12 -8.180 -6.795 -0.459 1.00 0.19 N ATOM 198 CA PHE A 12 -8.187 -5.442 0.168 1.00 0.19 C ATOM 199 C PHE A 12 -7.024 -4.581 -0.323 1.00 0.15 C ATOM 200 O PHE A 12 -5.939 -5.055 -0.612 1.00 0.19 O ATOM 201 CB PHE A 12 -8.144 -5.551 1.705 1.00 0.27 C ATOM 202 CG PHE A 12 -6.818 -6.095 2.184 1.00 0.32 C ATOM 203 CD1 PHE A 12 -5.723 -5.238 2.319 1.00 0.39 C ATOM 204 CD2 PHE A 12 -6.693 -7.448 2.516 1.00 0.50 C ATOM 205 CE1 PHE A 12 -4.498 -5.731 2.783 1.00 0.50 C ATOM 206 CE2 PHE A 12 -5.468 -7.943 2.978 1.00 0.62 C ATOM 207 CZ PHE A 12 -4.371 -7.086 3.112 1.00 0.57 C ATOM 0 H PHE A 12 -7.286 -7.109 -0.836 1.00 0.19 H new ATOM 0 HA PHE A 12 -9.116 -4.957 -0.131 1.00 0.19 H new ATOM 0 HB2 PHE A 12 -8.316 -4.569 2.146 1.00 0.27 H new ATOM 0 HB3 PHE A 12 -8.950 -6.200 2.048 1.00 0.27 H new ATOM 0 HD1 PHE A 12 -5.822 -4.193 2.065 1.00 0.39 H new ATOM 0 HD2 PHE A 12 -7.541 -8.110 2.416 1.00 0.50 H new ATOM 0 HE1 PHE A 12 -3.652 -5.067 2.887 1.00 0.50 H new ATOM 0 HE2 PHE A 12 -5.370 -8.988 3.231 1.00 0.62 H new ATOM 0 HZ PHE A 12 -3.426 -7.469 3.469 1.00 0.57 H new ATOM 217 N CYS A 13 -7.266 -3.301 -0.380 1.00 0.17 N ATOM 218 CA CYS A 13 -6.217 -2.326 -0.799 1.00 0.18 C ATOM 219 C CYS A 13 -5.462 -1.903 0.442 1.00 0.19 C ATOM 220 O CYS A 13 -6.035 -1.724 1.503 1.00 0.28 O ATOM 221 CB CYS A 13 -6.852 -1.112 -1.471 1.00 0.27 C ATOM 222 SG CYS A 13 -6.910 -1.396 -3.261 1.00 0.39 S ATOM 0 H CYS A 13 -8.166 -2.880 -0.149 1.00 0.17 H new ATOM 0 HA CYS A 13 -5.541 -2.786 -1.520 1.00 0.18 H new ATOM 0 HB2 CYS A 13 -7.857 -0.949 -1.082 1.00 0.27 H new ATOM 0 HB3 CYS A 13 -6.275 -0.214 -1.250 1.00 0.27 H new ATOM 227 N VAL A 14 -4.175 -1.796 0.333 1.00 0.21 N ATOM 228 CA VAL A 14 -3.359 -1.447 1.512 1.00 0.25 C ATOM 229 C VAL A 14 -2.355 -0.357 1.165 1.00 0.25 C ATOM 230 O VAL A 14 -2.125 -0.054 0.012 1.00 0.28 O ATOM 231 CB VAL A 14 -2.645 -2.719 1.950 1.00 0.29 C ATOM 232 CG1 VAL A 14 -1.462 -3.012 1.033 1.00 0.36 C ATOM 233 CG2 VAL A 14 -2.179 -2.589 3.397 1.00 0.40 C ATOM 0 H VAL A 14 -3.651 -1.937 -0.531 1.00 0.21 H new ATOM 0 HA VAL A 14 -3.985 -1.060 2.316 1.00 0.25 H new ATOM 0 HB VAL A 14 -3.345 -3.552 1.882 1.00 0.29 H new ATOM 0 HG11 VAL A 14 -0.964 -3.924 1.362 1.00 0.36 H new ATOM 0 HG12 VAL A 14 -1.817 -3.140 0.011 1.00 0.36 H new ATOM 0 HG13 VAL A 14 -0.758 -2.181 1.071 1.00 0.36 H new ATOM 0 HG21 VAL A 14 -1.670 -3.504 3.699 1.00 0.40 H new ATOM 0 HG22 VAL A 14 -1.493 -1.747 3.484 1.00 0.40 H new ATOM 0 HG23 VAL A 14 -3.041 -2.423 4.043 1.00 0.40 H new ATOM 243 N CYS A 15 -1.758 0.216 2.168 1.00 0.28 N ATOM 244 CA CYS A 15 -0.746 1.300 1.948 1.00 0.29 C ATOM 245 C CYS A 15 0.367 1.179 2.992 1.00 0.33 C ATOM 246 O CYS A 15 0.178 1.499 4.152 1.00 0.45 O ATOM 247 CB CYS A 15 -1.423 2.668 2.075 1.00 0.34 C ATOM 248 SG CYS A 15 -1.196 3.591 0.535 1.00 0.36 S ATOM 0 H CYS A 15 -1.926 -0.019 3.146 1.00 0.28 H new ATOM 0 HA CYS A 15 -0.319 1.200 0.950 1.00 0.29 H new ATOM 0 HB2 CYS A 15 -2.485 2.543 2.285 1.00 0.34 H new ATOM 0 HB3 CYS A 15 -0.996 3.222 2.911 1.00 0.34 H new ATOM 253 N VAL A 16 1.519 0.707 2.592 1.00 0.30 N ATOM 254 CA VAL A 16 2.648 0.550 3.563 1.00 0.35 C ATOM 255 C VAL A 16 3.813 1.475 3.188 1.00 0.30 C ATOM 256 O VAL A 16 4.132 1.652 2.022 1.00 0.30 O ATOM 257 CB VAL A 16 3.132 -0.907 3.571 1.00 0.41 C ATOM 258 CG1 VAL A 16 2.289 -1.723 4.552 1.00 0.59 C ATOM 259 CG2 VAL A 16 3.005 -1.521 2.174 1.00 0.44 C ATOM 0 H VAL A 16 1.729 0.423 1.635 1.00 0.30 H new ATOM 0 HA VAL A 16 2.289 0.820 4.556 1.00 0.35 H new ATOM 0 HB VAL A 16 4.179 -0.923 3.875 1.00 0.41 H new ATOM 0 HG11 VAL A 16 2.634 -2.757 4.556 1.00 0.59 H new ATOM 0 HG12 VAL A 16 2.388 -1.304 5.553 1.00 0.59 H new ATOM 0 HG13 VAL A 16 1.243 -1.691 4.247 1.00 0.59 H new ATOM 0 HG21 VAL A 16 3.352 -2.554 2.198 1.00 0.44 H new ATOM 0 HG22 VAL A 16 1.962 -1.496 1.859 1.00 0.44 H new ATOM 0 HG23 VAL A 16 3.610 -0.951 1.469 1.00 0.44 H new ATOM 269 N GLY A 17 4.454 2.058 4.175 1.00 0.31 N ATOM 270 CA GLY A 17 5.610 2.976 3.909 1.00 0.28 C ATOM 271 C GLY A 17 6.928 2.235 4.160 1.00 0.25 C ATOM 272 O GLY A 17 7.652 2.545 5.095 1.00 0.28 O ATOM 0 H GLY A 17 4.224 1.936 5.161 1.00 0.31 H new ATOM 0 HA2 GLY A 17 5.573 3.334 2.880 1.00 0.28 H new ATOM 0 HA3 GLY A 17 5.546 3.853 4.554 1.00 0.28 H new ATOM 276 N ARG A 18 7.240 1.265 3.329 1.00 0.30 N ATOM 277 CA ARG A 18 8.508 0.478 3.489 1.00 0.38 C ATOM 278 C ARG A 18 9.694 1.426 3.720 1.00 0.31 C ATOM 279 O ARG A 18 10.442 1.274 4.666 1.00 0.38 O ATOM 280 CB ARG A 18 8.746 -0.349 2.215 1.00 0.51 C ATOM 281 CG ARG A 18 10.077 -1.108 2.317 1.00 0.61 C ATOM 282 CD ARG A 18 10.850 -0.977 0.999 1.00 0.64 C ATOM 283 NE ARG A 18 11.337 0.432 0.842 1.00 0.55 N ATOM 284 CZ ARG A 18 12.002 0.806 -0.219 1.00 0.58 C ATOM 285 NH1 ARG A 18 12.358 -0.058 -1.124 1.00 0.70 N ATOM 286 NH2 ARG A 18 12.294 2.061 -0.380 1.00 0.57 N ATOM 0 H ARG A 18 6.663 0.982 2.537 1.00 0.30 H new ATOM 0 HA ARG A 18 8.418 -0.184 4.350 1.00 0.38 H new ATOM 0 HB2 ARG A 18 7.927 -1.054 2.072 1.00 0.51 H new ATOM 0 HB3 ARG A 18 8.758 0.306 1.344 1.00 0.51 H new ATOM 0 HG2 ARG A 18 10.671 -0.710 3.139 1.00 0.61 H new ATOM 0 HG3 ARG A 18 9.891 -2.159 2.538 1.00 0.61 H new ATOM 0 HD2 ARG A 18 11.693 -1.668 0.990 1.00 0.64 H new ATOM 0 HD3 ARG A 18 10.208 -1.247 0.160 1.00 0.64 H new ATOM 0 HE ARG A 18 11.146 1.112 1.578 1.00 0.55 H new ATOM 0 HH11 ARG A 18 12.118 -1.043 -1.011 1.00 0.70 H new ATOM 0 HH12 ARG A 18 12.877 0.250 -1.947 1.00 0.70 H new ATOM 0 HH21 ARG A 18 12.005 2.746 0.319 1.00 0.57 H new ATOM 0 HH22 ARG A 18 12.813 2.362 -1.205 1.00 0.57 H new HETATM 300 N NH2 A 19 9.905 2.404 2.895 1.00 0.27 N TER 303 NH2 A 19