USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 88 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 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -47:sc= -0.141 USER MOD Single : A 17 TYR OH : rot 180:sc= -4.19! USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.665 -6.137 -3.435 1.00 0.00 N ATOM 93 CA CYS A 8 0.207 -4.998 -2.660 1.00 0.00 C ATOM 94 C CYS A 8 -1.192 -5.247 -2.136 1.00 0.00 C ATOM 95 O CYS A 8 -2.071 -5.668 -2.889 1.00 0.00 O ATOM 96 CB CYS A 8 0.197 -3.725 -3.494 1.00 0.00 C ATOM 97 SG CYS A 8 1.747 -3.421 -4.414 1.00 0.00 S ATOM 0 HA CYS A 8 0.901 -4.871 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.629 -3.775 -4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.004 -2.876 -2.838 1.00 0.00 H new ATOM 0 HG CYS A 8 1.639 -2.318 -5.093 1.00 0.00 H new ATOM 102 N PRO A 9 -1.446 -4.979 -0.848 1.00 0.00 N ATOM 103 CA PRO A 9 -2.769 -5.174 -0.283 1.00 0.00 C ATOM 104 C PRO A 9 -3.794 -4.340 -1.028 1.00 0.00 C ATOM 105 O PRO A 9 -3.559 -3.176 -1.339 1.00 0.00 O ATOM 106 CB PRO A 9 -2.634 -4.699 1.162 1.00 0.00 C ATOM 107 CG PRO A 9 -1.178 -4.742 1.449 1.00 0.00 C ATOM 108 CD PRO A 9 -0.493 -4.453 0.147 1.00 0.00 C ATOM 0 HA PRO A 9 -3.106 -6.208 -0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.030 -3.691 1.284 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.189 -5.344 1.843 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.907 -4.005 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.885 -5.718 1.836 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.315 -3.386 0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.475 -4.949 0.081 1.00 0.00 H new ATOM 116 N SER A 10 -4.926 -4.947 -1.310 1.00 0.00 N ATOM 117 CA SER A 10 -6.014 -4.277 -2.023 1.00 0.00 C ATOM 118 C SER A 10 -6.299 -2.906 -1.420 1.00 0.00 C ATOM 119 O SER A 10 -6.703 -1.962 -2.110 1.00 0.00 O ATOM 120 CB SER A 10 -7.286 -5.131 -2.004 1.00 0.00 C ATOM 121 OG SER A 10 -8.357 -4.460 -2.644 1.00 0.00 O ATOM 0 H SER A 10 -5.127 -5.914 -1.057 1.00 0.00 H new ATOM 0 HA SER A 10 -5.698 -4.143 -3.058 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.098 -6.082 -2.503 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.559 -5.360 -0.974 1.00 0.00 H new ATOM 0 HG SER A 10 -9.157 -5.025 -2.621 1.00 0.00 H new ATOM 127 N VAL A 11 -6.080 -2.810 -0.121 1.00 0.00 N ATOM 128 CA VAL A 11 -6.306 -1.568 0.596 1.00 0.00 C ATOM 129 C VAL A 11 -5.469 -0.456 -0.006 1.00 0.00 C ATOM 130 O VAL A 11 -5.844 0.715 0.049 1.00 0.00 O ATOM 131 CB VAL A 11 -5.992 -1.677 2.108 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.149 -2.336 2.848 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.690 -2.425 2.370 1.00 0.00 C ATOM 0 H VAL A 11 -5.745 -3.579 0.460 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.368 -1.343 0.496 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.863 -0.663 2.487 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.910 -2.404 3.909 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.052 -1.740 2.717 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.314 -3.337 2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.510 -2.477 3.444 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.762 -3.434 1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.865 -1.899 1.889 1.00 0.00 H new ATOM 143 N CYS A 12 -4.344 -0.826 -0.605 1.00 0.00 N ATOM 144 CA CYS A 12 -3.488 0.147 -1.235 1.00 0.00 C ATOM 145 C CYS A 12 -4.128 0.664 -2.510 1.00 0.00 C ATOM 146 O CYS A 12 -3.816 1.764 -2.968 1.00 0.00 O ATOM 147 CB CYS A 12 -2.125 -0.466 -1.526 1.00 0.00 C ATOM 148 SG CYS A 12 -1.075 -0.625 -0.056 1.00 0.00 S ATOM 0 H CYS A 12 -4.012 -1.789 -0.663 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.350 0.989 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.266 -1.451 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.610 0.147 -2.266 1.00 0.00 H new ATOM 153 N SER A 13 -5.061 -0.108 -3.058 1.00 0.00 N ATOM 154 CA SER A 13 -5.767 0.321 -4.245 1.00 0.00 C ATOM 155 C SER A 13 -6.658 1.475 -3.833 1.00 0.00 C ATOM 156 O SER A 13 -6.830 2.448 -4.567 1.00 0.00 O ATOM 157 CB SER A 13 -6.601 -0.820 -4.831 1.00 0.00 C ATOM 158 OG SER A 13 -6.689 -0.715 -6.242 1.00 0.00 O ATOM 0 H SER A 13 -5.339 -1.022 -2.700 1.00 0.00 H new ATOM 0 HA SER A 13 -5.063 0.627 -5.019 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.154 -1.777 -4.562 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.601 -0.803 -4.399 1.00 0.00 H new ATOM 0 HG SER A 13 -7.225 -1.457 -6.592 1.00 0.00 H new ATOM 164 N GLY A 14 -7.185 1.368 -2.615 1.00 0.00 N ATOM 165 CA GLY A 14 -8.009 2.418 -2.085 1.00 0.00 C ATOM 166 C GLY A 14 -7.227 3.370 -1.196 1.00 0.00 C ATOM 167 O GLY A 14 -6.707 4.378 -1.672 1.00 0.00 O ATOM 0 H GLY A 14 -7.051 0.570 -1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.456 2.977 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.828 1.981 -1.514 1.00 0.00 H new ATOM 171 N ASP A 15 -7.136 3.057 0.097 1.00 0.00 N ATOM 172 CA ASP A 15 -6.409 3.896 1.031 1.00 0.00 C ATOM 173 C ASP A 15 -4.924 3.637 1.013 1.00 0.00 C ATOM 174 O ASP A 15 -4.452 2.620 1.522 1.00 0.00 O ATOM 175 CB ASP A 15 -6.916 3.743 2.433 1.00 0.00 C ATOM 176 CG ASP A 15 -8.429 3.691 2.519 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.020 2.709 2.019 1.00 0.00 O ATOM 178 OD2 ASP A 15 -9.024 4.632 3.086 1.00 0.00 O ATOM 0 H ASP A 15 -7.559 2.228 0.514 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.584 4.918 0.695 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.503 2.831 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.553 4.575 3.037 1.00 0.00 H new ATOM 183 N CYS A 16 -4.193 4.562 0.463 1.00 0.00 N ATOM 184 CA CYS A 16 -2.745 4.441 0.422 1.00 0.00 C ATOM 185 C CYS A 16 -2.100 4.898 1.720 1.00 0.00 C ATOM 186 O CYS A 16 -1.292 5.828 1.734 1.00 0.00 O ATOM 187 CB CYS A 16 -2.156 5.158 -0.795 1.00 0.00 C ATOM 188 SG CYS A 16 -0.326 5.142 -0.859 1.00 0.00 S ATOM 0 H CYS A 16 -4.564 5.410 0.035 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.513 3.382 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.545 4.692 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.500 6.192 -0.795 1.00 0.00 H new ATOM 0 HG CYS A 16 0.152 5.474 0.304 1.00 0.00 H new ATOM 193 N TYR A 17 -2.448 4.232 2.806 1.00 0.00 N ATOM 194 CA TYR A 17 -1.877 4.573 4.102 1.00 0.00 C ATOM 195 C TYR A 17 -0.402 4.171 4.165 1.00 0.00 C ATOM 196 O TYR A 17 0.067 3.352 3.374 1.00 0.00 O ATOM 197 CB TYR A 17 -2.628 3.953 5.300 1.00 0.00 C ATOM 198 CG TYR A 17 -3.623 2.846 5.020 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.237 1.683 4.371 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.940 2.935 5.473 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.114 0.657 4.180 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.833 1.903 5.271 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.414 0.764 4.627 1.00 0.00 C ATOM 204 OH TYR A 17 -6.294 -0.273 4.442 1.00 0.00 O ATOM 0 H TYR A 17 -3.115 3.460 2.821 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.980 5.655 4.189 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.884 3.565 5.996 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.157 4.755 5.814 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.223 1.588 4.010 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.265 3.826 5.990 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.790 -0.242 3.677 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.853 1.990 5.616 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.167 -0.032 4.818 1.00 0.00 H new ATOM 214 N PRO A 18 0.346 4.765 5.110 1.00 0.00 N ATOM 215 CA PRO A 18 1.779 4.506 5.298 1.00 0.00 C ATOM 216 C PRO A 18 2.177 3.033 5.195 1.00 0.00 C ATOM 217 O PRO A 18 3.339 2.725 4.933 1.00 0.00 O ATOM 218 CB PRO A 18 2.032 5.012 6.715 1.00 0.00 C ATOM 219 CG PRO A 18 1.047 6.111 6.911 1.00 0.00 C ATOM 220 CD PRO A 18 -0.155 5.768 6.069 1.00 0.00 C ATOM 0 HA PRO A 18 2.365 4.991 4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.890 4.219 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.054 5.373 6.829 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.771 6.201 7.962 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.470 7.069 6.610 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.965 5.367 6.677 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.546 6.647 5.557 1.00 0.00 H new ATOM 228 N GLU A 19 1.232 2.120 5.408 1.00 0.00 N ATOM 229 CA GLU A 19 1.553 0.689 5.336 1.00 0.00 C ATOM 230 C GLU A 19 1.831 0.261 3.898 1.00 0.00 C ATOM 231 O GLU A 19 2.445 -0.777 3.653 1.00 0.00 O ATOM 232 CB GLU A 19 0.425 -0.179 5.918 1.00 0.00 C ATOM 233 CG GLU A 19 0.714 -0.690 7.320 1.00 0.00 C ATOM 234 CD GLU A 19 0.270 -2.126 7.521 1.00 0.00 C ATOM 235 OE1 GLU A 19 0.853 -3.023 6.874 1.00 0.00 O ATOM 236 OE2 GLU A 19 -0.660 -2.355 8.321 1.00 0.00 O ATOM 0 H GLU A 19 0.259 2.333 5.627 1.00 0.00 H new ATOM 0 HA GLU A 19 2.450 0.538 5.936 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.497 0.401 5.935 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.255 -1.030 5.258 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.783 -0.613 7.517 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.209 -0.053 8.046 1.00 0.00 H new ATOM 243 N CYS A 20 1.344 1.054 2.958 1.00 0.00 N ATOM 244 CA CYS A 20 1.497 0.760 1.544 1.00 0.00 C ATOM 245 C CYS A 20 2.940 0.858 1.065 1.00 0.00 C ATOM 246 O CYS A 20 3.590 1.895 1.196 1.00 0.00 O ATOM 247 CB CYS A 20 0.628 1.716 0.744 1.00 0.00 C ATOM 248 SG CYS A 20 -1.121 1.241 0.731 1.00 0.00 S ATOM 0 H CYS A 20 0.834 1.916 3.153 1.00 0.00 H new ATOM 0 HA CYS A 20 1.186 -0.273 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.723 2.719 1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.995 1.760 -0.282 1.00 0.00 H new ATOM 253 N PRO A 21 3.439 -0.236 0.469 1.00 0.00 N ATOM 254 CA PRO A 21 4.794 -0.297 -0.076 1.00 0.00 C ATOM 255 C PRO A 21 5.019 0.766 -1.150 1.00 0.00 C ATOM 256 O PRO A 21 4.071 1.373 -1.645 1.00 0.00 O ATOM 257 CB PRO A 21 4.892 -1.691 -0.709 1.00 0.00 C ATOM 258 CG PRO A 21 3.737 -2.475 -0.182 1.00 0.00 C ATOM 259 CD PRO A 21 2.698 -1.492 0.282 1.00 0.00 C ATOM 0 HA PRO A 21 5.540 -0.119 0.698 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.854 -1.627 -1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.837 -2.169 -0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.330 -3.126 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.052 -3.117 0.641 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.902 -1.378 -0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.229 -1.818 1.210 1.00 0.00 H new ATOM 267 N PRO A 22 6.284 0.986 -1.540 1.00 0.00 N ATOM 268 CA PRO A 22 6.642 1.957 -2.574 1.00 0.00 C ATOM 269 C PRO A 22 6.132 1.543 -3.954 1.00 0.00 C ATOM 270 O PRO A 22 6.414 0.443 -4.429 1.00 0.00 O ATOM 271 CB PRO A 22 8.187 1.967 -2.556 1.00 0.00 C ATOM 272 CG PRO A 22 8.575 1.257 -1.308 1.00 0.00 C ATOM 273 CD PRO A 22 7.464 0.294 -1.022 1.00 0.00 C ATOM 0 HA PRO A 22 6.198 2.934 -2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.593 1.466 -3.435 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.573 2.986 -2.564 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.523 0.734 -1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.706 1.958 -0.484 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.621 -0.663 -1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.374 0.087 0.044 1.00 0.00 H new ATOM 281 N GLY A 23 5.416 2.452 -4.607 1.00 0.00 N ATOM 282 CA GLY A 23 4.912 2.204 -5.944 1.00 0.00 C ATOM 283 C GLY A 23 3.724 1.272 -6.008 1.00 0.00 C ATOM 284 O GLY A 23 3.381 0.785 -7.086 1.00 0.00 O ATOM 0 H GLY A 23 5.174 3.367 -4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.634 3.156 -6.395 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.717 1.787 -6.549 1.00 0.00 H new