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 -52:sc= -0.173 USER MOD Single : A 17 TYR OH : rot 180:sc= -3.82! USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.377 -6.174 -3.571 1.00 0.00 N ATOM 93 CA CYS A 8 -0.100 -5.062 -2.771 1.00 0.00 C ATOM 94 C CYS A 8 -1.488 -5.342 -2.235 1.00 0.00 C ATOM 95 O CYS A 8 -2.390 -5.706 -2.990 1.00 0.00 O ATOM 96 CB CYS A 8 -0.149 -3.777 -3.584 1.00 0.00 C ATOM 97 SG CYS A 8 1.376 -3.408 -4.513 1.00 0.00 S ATOM 0 HA CYS A 8 0.600 -4.941 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.981 -3.838 -4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.360 -2.945 -2.912 1.00 0.00 H new ATOM 0 HG CYS A 8 1.226 -2.296 -5.170 1.00 0.00 H new ATOM 102 N PRO A 9 -1.698 -5.155 -0.924 1.00 0.00 N ATOM 103 CA PRO A 9 -3.002 -5.374 -0.325 1.00 0.00 C ATOM 104 C PRO A 9 -4.054 -4.536 -1.026 1.00 0.00 C ATOM 105 O PRO A 9 -3.814 -3.382 -1.379 1.00 0.00 O ATOM 106 CB PRO A 9 -2.823 -4.922 1.123 1.00 0.00 C ATOM 107 CG PRO A 9 -1.364 -4.999 1.374 1.00 0.00 C ATOM 108 CD PRO A 9 -0.705 -4.699 0.061 1.00 0.00 C ATOM 0 HA PRO A 9 -3.335 -6.409 -0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.195 -3.908 1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.375 -5.565 1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.060 -4.282 2.136 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.082 -5.988 1.736 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.488 -3.636 -0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.241 -5.230 -0.045 1.00 0.00 H new ATOM 116 N SER A 10 -5.212 -5.124 -1.228 1.00 0.00 N ATOM 117 CA SER A 10 -6.323 -4.448 -1.891 1.00 0.00 C ATOM 118 C SER A 10 -6.545 -3.055 -1.317 1.00 0.00 C ATOM 119 O SER A 10 -6.958 -2.128 -2.019 1.00 0.00 O ATOM 120 CB SER A 10 -7.603 -5.274 -1.760 1.00 0.00 C ATOM 121 OG SER A 10 -7.448 -6.553 -2.350 1.00 0.00 O ATOM 0 H SER A 10 -5.418 -6.081 -0.941 1.00 0.00 H new ATOM 0 HA SER A 10 -6.068 -4.346 -2.946 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.862 -5.385 -0.707 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.429 -4.748 -2.237 1.00 0.00 H new ATOM 0 HG SER A 10 -8.280 -7.062 -2.251 1.00 0.00 H new ATOM 127 N VAL A 11 -6.264 -2.922 -0.032 1.00 0.00 N ATOM 128 CA VAL A 11 -6.428 -1.653 0.656 1.00 0.00 C ATOM 129 C VAL A 11 -5.592 -0.577 -0.009 1.00 0.00 C ATOM 130 O VAL A 11 -5.938 0.603 0.030 1.00 0.00 O ATOM 131 CB VAL A 11 -6.054 -1.731 2.154 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.139 -2.454 2.940 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.700 -2.402 2.368 1.00 0.00 C ATOM 0 H VAL A 11 -5.920 -3.680 0.558 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.487 -1.403 0.590 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.974 -0.709 2.524 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.858 -2.499 3.992 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.081 -1.916 2.839 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.256 -3.466 2.552 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.475 -2.436 3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.730 -3.417 1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.926 -1.833 1.852 1.00 0.00 H new ATOM 143 N CYS A 12 -4.499 -0.987 -0.638 1.00 0.00 N ATOM 144 CA CYS A 12 -3.643 -0.050 -1.323 1.00 0.00 C ATOM 145 C CYS A 12 -4.319 0.454 -2.586 1.00 0.00 C ATOM 146 O CYS A 12 -4.039 1.558 -3.053 1.00 0.00 O ATOM 147 CB CYS A 12 -2.311 -0.710 -1.653 1.00 0.00 C ATOM 148 SG CYS A 12 -1.316 -1.121 -0.189 1.00 0.00 S ATOM 0 H CYS A 12 -4.192 -1.959 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.457 0.804 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.498 -1.621 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.736 -0.045 -2.297 1.00 0.00 H new ATOM 153 N SER A 13 -5.246 -0.340 -3.115 1.00 0.00 N ATOM 154 CA SER A 13 -5.985 0.068 -4.294 1.00 0.00 C ATOM 155 C SER A 13 -6.905 1.202 -3.885 1.00 0.00 C ATOM 156 O SER A 13 -7.128 2.150 -4.638 1.00 0.00 O ATOM 157 CB SER A 13 -6.792 -1.098 -4.868 1.00 0.00 C ATOM 158 OG SER A 13 -6.964 -0.960 -6.268 1.00 0.00 O ATOM 0 H SER A 13 -5.497 -1.258 -2.748 1.00 0.00 H new ATOM 0 HA SER A 13 -5.297 0.394 -5.074 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.283 -2.037 -4.652 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.766 -1.144 -4.382 1.00 0.00 H new ATOM 0 HG SER A 13 -7.481 -1.719 -6.610 1.00 0.00 H new ATOM 164 N GLY A 14 -7.405 1.108 -2.655 1.00 0.00 N ATOM 165 CA GLY A 14 -8.258 2.142 -2.129 1.00 0.00 C ATOM 166 C GLY A 14 -7.499 3.125 -1.257 1.00 0.00 C ATOM 167 O GLY A 14 -7.088 4.184 -1.730 1.00 0.00 O ATOM 0 H GLY A 14 -7.230 0.330 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.727 2.678 -2.954 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.060 1.688 -1.547 1.00 0.00 H new ATOM 171 N ASP A 15 -7.304 2.783 0.018 1.00 0.00 N ATOM 172 CA ASP A 15 -6.589 3.653 0.928 1.00 0.00 C ATOM 173 C ASP A 15 -5.090 3.525 0.786 1.00 0.00 C ATOM 174 O ASP A 15 -4.494 2.522 1.178 1.00 0.00 O ATOM 175 CB ASP A 15 -6.980 3.404 2.357 1.00 0.00 C ATOM 176 CG ASP A 15 -8.476 3.247 2.545 1.00 0.00 C ATOM 177 OD1 ASP A 15 -8.975 2.109 2.419 1.00 0.00 O ATOM 178 OD2 ASP A 15 -9.149 4.264 2.819 1.00 0.00 O ATOM 0 H ASP A 15 -7.633 1.912 0.434 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.873 4.669 0.655 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.479 2.504 2.713 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.627 4.231 2.973 1.00 0.00 H new ATOM 183 N CYS A 16 -4.497 4.555 0.254 1.00 0.00 N ATOM 184 CA CYS A 16 -3.053 4.604 0.078 1.00 0.00 C ATOM 185 C CYS A 16 -2.346 5.029 1.354 1.00 0.00 C ATOM 186 O CYS A 16 -1.540 5.961 1.341 1.00 0.00 O ATOM 187 CB CYS A 16 -2.696 5.540 -1.066 1.00 0.00 C ATOM 188 SG CYS A 16 -0.945 5.486 -1.578 1.00 0.00 S ATOM 0 H CYS A 16 -4.988 5.387 -0.073 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.712 3.598 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.319 5.295 -1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.943 6.560 -0.773 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.183 5.653 -0.538 1.00 0.00 H new ATOM 193 N TYR A 17 -2.637 4.355 2.454 1.00 0.00 N ATOM 194 CA TYR A 17 -1.993 4.706 3.710 1.00 0.00 C ATOM 195 C TYR A 17 -0.514 4.326 3.665 1.00 0.00 C ATOM 196 O TYR A 17 -0.096 3.515 2.838 1.00 0.00 O ATOM 197 CB TYR A 17 -2.662 4.100 4.965 1.00 0.00 C ATOM 198 CG TYR A 17 -3.640 2.960 4.776 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.274 1.802 4.109 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.917 3.010 5.340 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.130 0.746 3.999 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.789 1.948 5.224 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.390 0.816 4.555 1.00 0.00 C ATOM 204 OH TYR A 17 -6.248 -0.250 4.454 1.00 0.00 O ATOM 0 H TYR A 17 -3.298 3.580 2.505 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.106 5.786 3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.870 3.753 5.629 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.184 4.904 5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.291 1.734 3.667 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.227 3.895 5.876 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.821 -0.147 3.476 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.777 2.006 5.655 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.093 -0.034 4.901 1.00 0.00 H new ATOM 214 N PRO A 18 0.303 4.949 4.529 1.00 0.00 N ATOM 215 CA PRO A 18 1.754 4.727 4.567 1.00 0.00 C ATOM 216 C PRO A 18 2.177 3.266 4.717 1.00 0.00 C ATOM 217 O PRO A 18 3.357 2.950 4.556 1.00 0.00 O ATOM 218 CB PRO A 18 2.234 5.542 5.774 1.00 0.00 C ATOM 219 CG PRO A 18 1.007 6.000 6.491 1.00 0.00 C ATOM 220 CD PRO A 18 -0.120 5.968 5.501 1.00 0.00 C ATOM 0 HA PRO A 18 2.194 5.029 3.617 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.861 4.935 6.427 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.836 6.392 5.453 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.792 5.351 7.340 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.145 7.007 6.886 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.064 5.701 5.976 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.265 6.939 5.027 1.00 0.00 H new ATOM 228 N GLU A 19 1.244 2.370 5.020 1.00 0.00 N ATOM 229 CA GLU A 19 1.600 0.955 5.174 1.00 0.00 C ATOM 230 C GLU A 19 1.953 0.346 3.821 1.00 0.00 C ATOM 231 O GLU A 19 2.720 -0.612 3.735 1.00 0.00 O ATOM 232 CB GLU A 19 0.461 0.151 5.822 1.00 0.00 C ATOM 233 CG GLU A 19 0.593 0.013 7.332 1.00 0.00 C ATOM 234 CD GLU A 19 1.037 -1.374 7.754 1.00 0.00 C ATOM 235 OE1 GLU A 19 2.117 -1.814 7.305 1.00 0.00 O ATOM 236 OE2 GLU A 19 0.307 -2.021 8.533 1.00 0.00 O ATOM 0 H GLU A 19 0.257 2.585 5.162 1.00 0.00 H new ATOM 0 HA GLU A 19 2.467 0.906 5.832 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.489 0.633 5.592 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.430 -0.843 5.376 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.310 0.747 7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.365 0.242 7.799 1.00 0.00 H new ATOM 243 N CYS A 20 1.359 0.899 2.773 1.00 0.00 N ATOM 244 CA CYS A 20 1.567 0.415 1.421 1.00 0.00 C ATOM 245 C CYS A 20 2.996 0.659 0.947 1.00 0.00 C ATOM 246 O CYS A 20 3.479 1.791 0.963 1.00 0.00 O ATOM 247 CB CYS A 20 0.586 1.119 0.489 1.00 0.00 C ATOM 248 SG CYS A 20 -1.149 0.656 0.769 1.00 0.00 S ATOM 0 H CYS A 20 0.722 1.693 2.838 1.00 0.00 H new ATOM 0 HA CYS A 20 1.397 -0.662 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.690 2.197 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.852 0.891 -0.543 1.00 0.00 H new ATOM 253 N PRO A 21 3.697 -0.406 0.511 1.00 0.00 N ATOM 254 CA PRO A 21 5.071 -0.291 0.029 1.00 0.00 C ATOM 255 C PRO A 21 5.184 0.656 -1.162 1.00 0.00 C ATOM 256 O PRO A 21 4.181 1.124 -1.699 1.00 0.00 O ATOM 257 CB PRO A 21 5.461 -1.718 -0.373 1.00 0.00 C ATOM 258 CG PRO A 21 4.186 -2.486 -0.446 1.00 0.00 C ATOM 259 CD PRO A 21 3.206 -1.794 0.458 1.00 0.00 C ATOM 0 HA PRO A 21 5.727 0.126 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.977 -1.726 -1.333 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.140 -2.158 0.357 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.812 -2.517 -1.469 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.339 -3.518 -0.131 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.192 -1.845 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.185 -2.249 1.448 1.00 0.00 H new ATOM 267 N PRO A 22 6.421 0.950 -1.580 1.00 0.00 N ATOM 268 CA PRO A 22 6.700 1.843 -2.704 1.00 0.00 C ATOM 269 C PRO A 22 6.135 1.340 -4.032 1.00 0.00 C ATOM 270 O PRO A 22 6.443 0.237 -4.483 1.00 0.00 O ATOM 271 CB PRO A 22 8.241 1.889 -2.765 1.00 0.00 C ATOM 272 CG PRO A 22 8.695 1.400 -1.437 1.00 0.00 C ATOM 273 CD PRO A 22 7.650 0.428 -0.985 1.00 0.00 C ATOM 0 HA PRO A 22 6.231 2.816 -2.554 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.623 1.259 -3.569 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.598 2.901 -2.956 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.671 0.920 -1.509 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.796 2.223 -0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.866 -0.583 -1.330 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.584 0.386 0.102 1.00 0.00 H new ATOM 281 N GLY A 23 5.348 2.198 -4.666 1.00 0.00 N ATOM 282 CA GLY A 23 4.773 1.905 -5.965 1.00 0.00 C ATOM 283 C GLY A 23 3.502 1.086 -5.950 1.00 0.00 C ATOM 284 O GLY A 23 3.031 0.669 -7.008 1.00 0.00 O ATOM 0 H GLY A 23 5.093 3.113 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.570 2.848 -6.473 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.517 1.376 -6.560 1.00 0.00 H new