USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 128 hydrogens (0 hets) ATOM 8 N VAL A 2 -10.439 -2.659 -1.908 1.00 0.00 N ATOM 9 CA VAL A 2 -9.288 -2.754 -2.757 1.00 0.00 C ATOM 10 C VAL A 2 -8.048 -2.558 -1.925 1.00 0.00 C ATOM 11 O VAL A 2 -7.866 -1.515 -1.295 1.00 0.00 O ATOM 12 CB VAL A 2 -9.320 -1.694 -3.893 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.144 -1.875 -4.844 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.632 -1.753 -4.647 1.00 0.00 C ATOM 0 HA VAL A 2 -9.288 -3.740 -3.221 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.234 -0.709 -3.434 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.191 -1.120 -5.629 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.210 -1.767 -4.292 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.188 -2.868 -5.292 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.632 -1.002 -5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.755 -2.743 -5.087 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.455 -1.557 -3.960 1.00 0.00 H new ATOM 24 N CYS A 3 -7.236 -3.549 -1.881 1.00 0.00 N ATOM 25 CA CYS A 3 -6.021 -3.480 -1.155 1.00 0.00 C ATOM 26 C CYS A 3 -4.875 -3.288 -2.105 1.00 0.00 C ATOM 27 O CYS A 3 -4.666 -4.090 -3.018 1.00 0.00 O ATOM 28 CB CYS A 3 -5.819 -4.731 -0.307 1.00 0.00 C ATOM 29 SG CYS A 3 -7.158 -5.030 0.898 1.00 0.00 S ATOM 0 H CYS A 3 -7.397 -4.439 -2.352 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.065 -2.627 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.736 -5.595 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.873 -4.647 0.228 1.00 0.00 H new ATOM 34 N ARG A 4 -4.158 -2.222 -1.913 1.00 0.00 N ATOM 35 CA ARG A 4 -2.998 -1.928 -2.709 1.00 0.00 C ATOM 36 C ARG A 4 -1.784 -2.005 -1.827 1.00 0.00 C ATOM 37 O ARG A 4 -1.794 -1.505 -0.693 1.00 0.00 O ATOM 38 CB ARG A 4 -3.079 -0.524 -3.346 1.00 0.00 C ATOM 39 CG ARG A 4 -1.798 -0.120 -4.094 1.00 0.00 C ATOM 40 CD ARG A 4 -1.852 1.304 -4.615 1.00 0.00 C ATOM 41 NE ARG A 4 -0.549 1.729 -5.170 1.00 0.00 N ATOM 42 CZ ARG A 4 -0.276 2.943 -5.675 1.00 0.00 C ATOM 43 NH1 ARG A 4 -1.243 3.835 -5.827 1.00 0.00 N ATOM 44 NH2 ARG A 4 0.962 3.243 -6.050 1.00 0.00 N ATOM 0 H ARG A 4 -4.360 -1.525 -1.196 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.941 -2.655 -3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.920 -0.495 -4.039 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.283 0.210 -2.566 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.943 -0.227 -3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.638 -0.803 -4.929 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.619 1.382 -5.385 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.142 1.977 -3.808 1.00 0.00 H new ATOM 0 HE ARG A 4 0.206 1.043 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.199 3.601 -5.560 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.032 4.756 -6.211 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.706 2.551 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.169 4.165 -6.434 1.00 0.00 H new ATOM 58 N CYS A 5 -0.770 -2.651 -2.293 1.00 0.00 N ATOM 59 CA CYS A 5 0.445 -2.675 -1.565 1.00 0.00 C ATOM 60 C CYS A 5 1.407 -1.721 -2.196 1.00 0.00 C ATOM 61 O CYS A 5 1.716 -1.808 -3.390 1.00 0.00 O ATOM 62 CB CYS A 5 1.030 -4.057 -1.452 1.00 0.00 C ATOM 63 SG CYS A 5 -0.148 -5.323 -0.829 1.00 0.00 S ATOM 0 H CYS A 5 -0.761 -3.167 -3.173 1.00 0.00 H new ATOM 0 HA CYS A 5 0.237 -2.362 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.395 -4.367 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.893 -4.021 -0.787 1.00 0.00 H new ATOM 68 N VAL A 6 1.828 -0.809 -1.409 1.00 0.00 N ATOM 69 CA VAL A 6 2.706 0.245 -1.818 1.00 0.00 C ATOM 70 C VAL A 6 4.090 -0.149 -1.407 1.00 0.00 C ATOM 71 O VAL A 6 4.326 -0.476 -0.236 1.00 0.00 O ATOM 72 CB VAL A 6 2.320 1.598 -1.148 1.00 0.00 C ATOM 73 CG1 VAL A 6 3.218 2.730 -1.636 1.00 0.00 C ATOM 74 CG2 VAL A 6 0.854 1.932 -1.401 1.00 0.00 C ATOM 0 H VAL A 6 1.569 -0.763 -0.424 1.00 0.00 H new ATOM 0 HA VAL A 6 2.637 0.388 -2.896 1.00 0.00 H new ATOM 0 HB VAL A 6 2.467 1.489 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.925 3.661 -1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.255 2.503 -1.390 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.116 2.835 -2.716 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.609 2.881 -0.923 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.679 2.010 -2.474 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.225 1.144 -0.987 1.00 0.00 H new ATOM 84 N CYS A 7 4.980 -0.186 -2.336 1.00 0.00 N ATOM 85 CA CYS A 7 6.298 -0.617 -2.035 1.00 0.00 C ATOM 86 C CYS A 7 7.249 0.547 -1.906 1.00 0.00 C ATOM 87 O CYS A 7 7.192 1.523 -2.674 1.00 0.00 O ATOM 88 CB CYS A 7 6.773 -1.647 -3.047 1.00 0.00 C ATOM 89 SG CYS A 7 5.648 -3.089 -3.183 1.00 0.00 S ATOM 0 H CYS A 7 4.819 0.077 -3.308 1.00 0.00 H new ATOM 0 HA CYS A 7 6.281 -1.106 -1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.866 -1.172 -4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.767 -1.994 -2.765 1.00 0.00 H new ATOM 94 N ARG A 8 8.066 0.456 -0.909 1.00 0.00 N ATOM 95 CA ARG A 8 9.056 1.426 -0.595 1.00 0.00 C ATOM 96 C ARG A 8 10.360 0.709 -0.289 1.00 0.00 C ATOM 97 O ARG A 8 10.439 -0.044 0.680 1.00 0.00 O ATOM 98 CB ARG A 8 8.606 2.237 0.619 1.00 0.00 C ATOM 99 CG ARG A 8 9.623 3.246 1.101 1.00 0.00 C ATOM 100 CD ARG A 8 9.111 4.014 2.300 1.00 0.00 C ATOM 101 NE ARG A 8 7.893 4.773 1.991 1.00 0.00 N ATOM 102 CZ ARG A 8 7.810 6.114 1.961 1.00 0.00 C ATOM 103 NH1 ARG A 8 8.891 6.859 2.166 1.00 0.00 N ATOM 104 NH2 ARG A 8 6.643 6.700 1.710 1.00 0.00 N ATOM 0 H ARG A 8 8.059 -0.334 -0.263 1.00 0.00 H new ATOM 0 HA ARG A 8 9.200 2.103 -1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.682 2.759 0.371 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.376 1.552 1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.550 2.735 1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.859 3.941 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.908 3.319 3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.885 4.698 2.649 1.00 0.00 H new ATOM 0 HE ARG A 8 7.047 4.243 1.784 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.790 6.414 2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.821 7.876 2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.813 6.132 1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.578 7.718 1.687 1.00 0.00 H new ATOM 118 N ARG A 9 11.342 0.905 -1.153 1.00 0.00 N ATOM 119 CA ARG A 9 12.693 0.338 -1.024 1.00 0.00 C ATOM 120 C ARG A 9 12.649 -1.204 -0.870 1.00 0.00 C ATOM 121 O ARG A 9 13.411 -1.800 -0.118 1.00 0.00 O ATOM 122 CB ARG A 9 13.449 1.022 0.145 1.00 0.00 C ATOM 123 CG ARG A 9 14.957 0.757 0.203 1.00 0.00 C ATOM 124 CD ARG A 9 15.666 1.268 -1.044 1.00 0.00 C ATOM 125 NE ARG A 9 17.120 1.140 -0.940 1.00 0.00 N ATOM 126 CZ ARG A 9 18.008 2.117 -1.195 1.00 0.00 C ATOM 127 NH1 ARG A 9 17.589 3.346 -1.504 1.00 0.00 N ATOM 128 NH2 ARG A 9 19.316 1.866 -1.103 1.00 0.00 N ATOM 0 H ARG A 9 11.228 1.477 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 9 13.244 0.540 -1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.290 2.098 0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.004 0.693 1.084 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.378 1.240 1.085 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.135 -0.313 0.310 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.315 0.713 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.405 2.314 -1.206 1.00 0.00 H new ATOM 0 HE ARG A 9 17.490 0.235 -0.650 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.590 3.548 -1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.268 4.083 -1.696 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.639 0.935 -0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.992 2.605 -1.296 1.00 0.00 H new ATOM 142 N GLY A 10 11.722 -1.825 -1.570 1.00 0.00 N ATOM 143 CA GLY A 10 11.616 -3.270 -1.546 1.00 0.00 C ATOM 144 C GLY A 10 10.739 -3.801 -0.421 1.00 0.00 C ATOM 145 O GLY A 10 10.566 -5.018 -0.288 1.00 0.00 O ATOM 0 H GLY A 10 11.035 -1.355 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.214 -3.612 -2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.614 -3.697 -1.449 1.00 0.00 H new ATOM 149 N VAL A 11 10.214 -2.918 0.400 1.00 0.00 N ATOM 150 CA VAL A 11 9.319 -3.307 1.481 1.00 0.00 C ATOM 151 C VAL A 11 7.921 -2.850 1.109 1.00 0.00 C ATOM 152 O VAL A 11 7.737 -1.703 0.724 1.00 0.00 O ATOM 153 CB VAL A 11 9.741 -2.658 2.832 1.00 0.00 C ATOM 154 CG1 VAL A 11 8.843 -3.123 3.974 1.00 0.00 C ATOM 155 CG2 VAL A 11 11.203 -2.960 3.148 1.00 0.00 C ATOM 0 H VAL A 11 10.391 -1.915 0.343 1.00 0.00 H new ATOM 0 HA VAL A 11 9.358 -4.388 1.613 1.00 0.00 H new ATOM 0 HB VAL A 11 9.626 -1.579 2.729 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.163 -2.652 4.904 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.811 -2.843 3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.912 -4.206 4.073 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.474 -2.496 4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.345 -4.038 3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.836 -2.562 2.355 1.00 0.00 H new ATOM 165 N CYS A 12 6.953 -3.715 1.183 1.00 0.00 N ATOM 166 CA CYS A 12 5.634 -3.340 0.743 1.00 0.00 C ATOM 167 C CYS A 12 4.630 -3.278 1.887 1.00 0.00 C ATOM 168 O CYS A 12 4.513 -4.207 2.691 1.00 0.00 O ATOM 169 CB CYS A 12 5.160 -4.267 -0.375 1.00 0.00 C ATOM 170 SG CYS A 12 6.335 -4.395 -1.785 1.00 0.00 S ATOM 0 H CYS A 12 7.043 -4.668 1.536 1.00 0.00 H new ATOM 0 HA CYS A 12 5.699 -2.327 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.993 -5.262 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.199 -3.911 -0.746 1.00 0.00 H new ATOM 175 N ARG A 13 3.932 -2.172 1.960 1.00 0.00 N ATOM 176 CA ARG A 13 2.899 -1.951 2.952 1.00 0.00 C ATOM 177 C ARG A 13 1.549 -2.077 2.260 1.00 0.00 C ATOM 178 O ARG A 13 1.331 -1.449 1.225 1.00 0.00 O ATOM 179 CB ARG A 13 3.046 -0.539 3.550 1.00 0.00 C ATOM 180 CG ARG A 13 1.978 -0.163 4.579 1.00 0.00 C ATOM 181 CD ARG A 13 2.082 -1.010 5.836 1.00 0.00 C ATOM 182 NE ARG A 13 1.004 -0.706 6.786 1.00 0.00 N ATOM 183 CZ ARG A 13 1.096 -0.812 8.119 1.00 0.00 C ATOM 184 NH1 ARG A 13 2.252 -1.140 8.691 1.00 0.00 N ATOM 185 NH2 ARG A 13 0.036 -0.562 8.876 1.00 0.00 N ATOM 0 H ARG A 13 4.064 -1.386 1.324 1.00 0.00 H new ATOM 0 HA ARG A 13 2.983 -2.681 3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.027 -0.459 4.019 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.021 0.188 2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.081 0.890 4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.989 -0.287 4.138 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.044 -2.066 5.568 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.047 -0.837 6.313 1.00 0.00 H new ATOM 0 HE ARG A 13 0.114 -0.389 6.401 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.075 -1.313 8.114 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.315 -1.219 9.706 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.847 -0.290 8.444 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.104 -0.642 9.891 1.00 0.00 H new ATOM 199 N CYS A 14 0.665 -2.886 2.782 1.00 0.00 N ATOM 200 CA CYS A 14 -0.623 -3.035 2.144 1.00 0.00 C ATOM 201 C CYS A 14 -1.686 -2.242 2.856 1.00 0.00 C ATOM 202 O CYS A 14 -1.879 -2.359 4.069 1.00 0.00 O ATOM 203 CB CYS A 14 -1.015 -4.485 1.998 1.00 0.00 C ATOM 204 SG CYS A 14 0.264 -5.512 1.160 1.00 0.00 S ATOM 0 H CYS A 14 0.804 -3.441 3.626 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.531 -2.628 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.213 -4.901 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.946 -4.546 1.434 1.00 0.00 H new ATOM 209 N VAL A 15 -2.346 -1.435 2.096 1.00 0.00 N ATOM 210 CA VAL A 15 -3.379 -0.543 2.575 1.00 0.00 C ATOM 211 C VAL A 15 -4.672 -0.914 1.875 1.00 0.00 C ATOM 212 O VAL A 15 -4.668 -1.161 0.664 1.00 0.00 O ATOM 213 CB VAL A 15 -3.032 0.952 2.259 1.00 0.00 C ATOM 214 CG1 VAL A 15 -4.100 1.899 2.800 1.00 0.00 C ATOM 215 CG2 VAL A 15 -1.661 1.330 2.809 1.00 0.00 C ATOM 0 H VAL A 15 -2.186 -1.366 1.091 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.469 -0.644 3.657 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.006 1.054 1.174 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.828 2.928 2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.061 1.663 2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.175 1.783 3.881 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.449 2.373 2.574 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.652 1.193 3.890 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.900 0.694 2.357 1.00 0.00 H new ATOM 225 N CYS A 16 -5.749 -0.981 2.603 1.00 0.00 N ATOM 226 CA CYS A 16 -7.005 -1.354 2.006 1.00 0.00 C ATOM 227 C CYS A 16 -7.990 -0.214 2.021 1.00 0.00 C ATOM 228 O CYS A 16 -8.172 0.468 3.042 1.00 0.00 O ATOM 229 CB CYS A 16 -7.595 -2.594 2.663 1.00 0.00 C ATOM 230 SG CYS A 16 -6.526 -4.069 2.567 1.00 0.00 S ATOM 0 H CYS A 16 -5.787 -0.785 3.603 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.799 -1.599 0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.799 -2.374 3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.552 -2.821 2.193 1.00 0.00 H new ATOM 235 N ARG A 17 -8.603 0.008 0.901 1.00 0.00 N ATOM 236 CA ARG A 17 -9.577 1.047 0.764 1.00 0.00 C ATOM 237 C ARG A 17 -10.691 0.589 -0.163 1.00 0.00 C ATOM 238 O ARG A 17 -10.434 0.218 -1.314 1.00 0.00 O ATOM 239 CB ARG A 17 -8.906 2.328 0.242 1.00 0.00 C ATOM 240 CG ARG A 17 -9.832 3.527 0.113 1.00 0.00 C ATOM 241 CD ARG A 17 -9.054 4.791 -0.251 1.00 0.00 C ATOM 242 NE ARG A 17 -8.396 4.712 -1.569 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.090 4.975 -1.797 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.239 5.097 -0.780 1.00 0.00 N ATOM 245 NH2 ARG A 17 -6.635 5.064 -3.049 1.00 0.00 N ATOM 0 H ARG A 17 -8.441 -0.530 0.050 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.015 1.269 1.737 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.086 2.590 0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.467 2.119 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.585 3.328 -0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.363 3.682 1.052 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.734 5.643 -0.243 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.300 4.978 0.513 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.969 4.439 -2.367 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.571 4.992 0.179 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.255 5.296 -0.960 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.273 4.934 -3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.649 5.263 -3.221 1.00 0.00 H new