USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 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 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 88:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 4.191 7.656 -1.569 1.00 0.00 N ATOM 103 CA PRO A 9 4.697 8.845 -0.878 1.00 0.00 C ATOM 104 C PRO A 9 4.836 8.655 0.629 1.00 0.00 C ATOM 105 O PRO A 9 4.524 7.600 1.180 1.00 0.00 O ATOM 106 CB PRO A 9 3.662 9.933 -1.201 1.00 0.00 C ATOM 107 CG PRO A 9 2.418 9.212 -1.564 1.00 0.00 C ATOM 108 CD PRO A 9 2.832 7.883 -2.125 1.00 0.00 C ATOM 0 HA PRO A 9 5.705 9.092 -1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.500 10.585 -0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.002 10.565 -2.022 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.779 9.080 -0.691 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.843 9.778 -2.297 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.143 7.093 -1.826 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.846 7.898 -3.215 1.00 0.00 H new ATOM 116 N SER A 10 5.261 9.728 1.276 1.00 0.00 N ATOM 117 CA SER A 10 5.406 9.773 2.720 1.00 0.00 C ATOM 118 C SER A 10 4.127 9.381 3.415 1.00 0.00 C ATOM 119 O SER A 10 4.124 8.586 4.354 1.00 0.00 O ATOM 120 CB SER A 10 5.817 11.162 3.174 1.00 0.00 C ATOM 121 OG SER A 10 7.024 11.573 2.557 1.00 0.00 O ATOM 0 H SER A 10 5.517 10.598 0.809 1.00 0.00 H new ATOM 0 HA SER A 10 6.183 9.057 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.025 11.873 2.937 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.939 11.171 4.257 1.00 0.00 H new ATOM 0 HG SER A 10 7.261 12.471 2.868 1.00 0.00 H new ATOM 127 N GLY A 11 3.040 9.962 2.948 1.00 0.00 N ATOM 128 CA GLY A 11 1.739 9.698 3.524 1.00 0.00 C ATOM 129 C GLY A 11 1.487 8.221 3.661 1.00 0.00 C ATOM 130 O GLY A 11 0.879 7.779 4.630 1.00 0.00 O ATOM 0 H GLY A 11 3.033 10.621 2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.670 10.172 4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.966 10.144 2.899 1.00 0.00 H new ATOM 134 N CYS A 12 1.979 7.448 2.701 1.00 0.00 N ATOM 135 CA CYS A 12 1.817 6.010 2.752 1.00 0.00 C ATOM 136 C CYS A 12 2.722 5.421 3.819 1.00 0.00 C ATOM 137 O CYS A 12 2.358 4.448 4.471 1.00 0.00 O ATOM 138 CB CYS A 12 2.110 5.353 1.398 1.00 0.00 C ATOM 139 SG CYS A 12 0.681 5.193 0.263 1.00 0.00 S ATOM 0 H CYS A 12 2.488 7.793 1.887 1.00 0.00 H new ATOM 0 HA CYS A 12 0.776 5.806 3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.886 5.931 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.519 4.359 1.579 1.00 0.00 H new ATOM 144 N SER A 13 3.903 6.012 4.016 1.00 0.00 N ATOM 145 CA SER A 13 4.817 5.505 5.029 1.00 0.00 C ATOM 146 C SER A 13 4.192 5.727 6.384 1.00 0.00 C ATOM 147 O SER A 13 4.147 4.828 7.224 1.00 0.00 O ATOM 148 CB SER A 13 6.179 6.200 4.946 1.00 0.00 C ATOM 149 OG SER A 13 7.118 5.582 5.810 1.00 0.00 O ATOM 0 H SER A 13 4.239 6.824 3.498 1.00 0.00 H new ATOM 0 HA SER A 13 4.988 4.441 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.546 6.167 3.920 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.072 7.252 5.212 1.00 0.00 H new ATOM 0 HG SER A 13 7.980 6.042 5.739 1.00 0.00 H new ATOM 155 N GLY A 14 3.649 6.917 6.560 1.00 0.00 N ATOM 156 CA GLY A 14 2.956 7.222 7.795 1.00 0.00 C ATOM 157 C GLY A 14 1.510 6.765 7.783 1.00 0.00 C ATOM 158 O GLY A 14 1.170 5.758 8.406 1.00 0.00 O ATOM 0 H GLY A 14 3.673 7.674 5.877 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.476 6.746 8.626 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.992 8.297 7.971 1.00 0.00 H new ATOM 162 N ASP A 15 0.656 7.488 7.064 1.00 0.00 N ATOM 163 CA ASP A 15 -0.746 7.109 6.985 1.00 0.00 C ATOM 164 C ASP A 15 -0.939 6.053 5.919 1.00 0.00 C ATOM 165 O ASP A 15 -0.965 6.339 4.722 1.00 0.00 O ATOM 166 CB ASP A 15 -1.636 8.304 6.701 1.00 0.00 C ATOM 167 CG ASP A 15 -1.459 9.419 7.713 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.335 9.112 8.917 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.445 10.598 7.300 1.00 0.00 O ATOM 0 H ASP A 15 0.906 8.325 6.537 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.035 6.703 7.955 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.417 8.686 5.704 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.678 7.983 6.698 1.00 0.00 H new ATOM 174 N CYS A 16 -1.100 4.838 6.375 1.00 0.00 N ATOM 175 CA CYS A 16 -1.324 3.710 5.491 1.00 0.00 C ATOM 176 C CYS A 16 -2.764 3.681 4.997 1.00 0.00 C ATOM 177 O CYS A 16 -3.571 2.903 5.507 1.00 0.00 O ATOM 178 CB CYS A 16 -0.950 2.395 6.183 1.00 0.00 C ATOM 179 SG CYS A 16 -0.760 0.981 5.043 1.00 0.00 S ATOM 0 H CYS A 16 -1.081 4.597 7.366 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.678 3.828 4.621 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.017 2.536 6.728 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.716 2.154 6.920 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.442 -0.082 5.720 1.00 0.00 H new ATOM 184 N TYR A 17 -3.102 4.504 4.007 1.00 0.00 N ATOM 185 CA TYR A 17 -4.457 4.496 3.502 1.00 0.00 C ATOM 186 C TYR A 17 -4.684 3.224 2.702 1.00 0.00 C ATOM 187 O TYR A 17 -3.732 2.563 2.289 1.00 0.00 O ATOM 188 CB TYR A 17 -4.782 5.743 2.674 1.00 0.00 C ATOM 189 CG TYR A 17 -3.686 6.233 1.760 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.712 7.125 2.189 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.661 5.820 0.445 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.742 7.588 1.320 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.698 6.268 -0.431 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.738 7.155 0.009 1.00 0.00 C ATOM 195 OH TYR A 17 -0.777 7.614 -0.862 1.00 0.00 O ATOM 0 H TYR A 17 -2.471 5.165 3.554 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.139 4.517 4.352 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.665 5.534 2.070 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.046 6.550 3.357 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.712 7.461 3.215 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.414 5.130 0.094 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.992 8.284 1.664 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.694 5.927 -1.456 1.00 0.00 H new ATOM 0 HH TYR A 17 0.015 7.039 -0.808 1.00 0.00 H new ATOM 205 N PRO A 18 -5.946 2.829 2.519 1.00 0.00 N ATOM 206 CA PRO A 18 -6.287 1.592 1.822 1.00 0.00 C ATOM 207 C PRO A 18 -5.632 1.432 0.462 1.00 0.00 C ATOM 208 O PRO A 18 -5.171 0.340 0.127 1.00 0.00 O ATOM 209 CB PRO A 18 -7.809 1.663 1.699 1.00 0.00 C ATOM 210 CG PRO A 18 -8.230 2.498 2.858 1.00 0.00 C ATOM 211 CD PRO A 18 -7.144 3.525 3.025 1.00 0.00 C ATOM 0 HA PRO A 18 -5.923 0.724 2.372 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.112 2.113 0.753 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.259 0.671 1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.194 2.972 2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.341 1.893 3.758 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.355 4.431 2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.027 3.823 4.067 1.00 0.00 H new ATOM 219 N GLU A 19 -5.616 2.479 -0.346 1.00 0.00 N ATOM 220 CA GLU A 19 -5.038 2.353 -1.674 1.00 0.00 C ATOM 221 C GLU A 19 -3.515 2.286 -1.640 1.00 0.00 C ATOM 222 O GLU A 19 -2.887 2.090 -2.681 1.00 0.00 O ATOM 223 CB GLU A 19 -5.500 3.482 -2.602 1.00 0.00 C ATOM 224 CG GLU A 19 -6.932 3.325 -3.087 1.00 0.00 C ATOM 225 CD GLU A 19 -7.146 2.058 -3.892 1.00 0.00 C ATOM 226 OE1 GLU A 19 -7.142 0.963 -3.291 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.322 2.160 -5.125 1.00 0.00 O ATOM 0 H GLU A 19 -5.985 3.401 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.402 1.407 -2.075 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.405 4.433 -2.078 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.836 3.526 -3.465 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.603 3.322 -2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.200 4.187 -3.698 1.00 0.00 H new ATOM 234 N CYS A 20 -2.906 2.425 -0.460 1.00 0.00 N ATOM 235 CA CYS A 20 -1.449 2.342 -0.393 1.00 0.00 C ATOM 236 C CYS A 20 -1.005 0.909 -0.729 1.00 0.00 C ATOM 237 O CYS A 20 -1.417 -0.032 -0.052 1.00 0.00 O ATOM 238 CB CYS A 20 -0.947 2.697 1.019 1.00 0.00 C ATOM 239 SG CYS A 20 -0.851 4.484 1.403 1.00 0.00 S ATOM 0 H CYS A 20 -3.378 2.589 0.429 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.029 3.049 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.604 2.223 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.044 2.262 1.152 1.00 0.00 H new ATOM 244 N PRO A 21 -0.150 0.700 -1.757 1.00 0.00 N ATOM 245 CA PRO A 21 0.326 -0.646 -2.112 1.00 0.00 C ATOM 246 C PRO A 21 0.788 -1.452 -0.889 1.00 0.00 C ATOM 247 O PRO A 21 1.044 -0.891 0.178 1.00 0.00 O ATOM 248 CB PRO A 21 1.508 -0.367 -3.037 1.00 0.00 C ATOM 249 CG PRO A 21 1.185 0.936 -3.677 1.00 0.00 C ATOM 250 CD PRO A 21 0.395 1.730 -2.666 1.00 0.00 C ATOM 0 HA PRO A 21 -0.462 -1.247 -2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.443 -0.314 -2.480 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.624 -1.156 -3.780 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.095 1.465 -3.959 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.607 0.787 -4.589 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.027 2.440 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.400 2.305 -3.141 1.00 0.00 H new ATOM 258 N PRO A 22 0.901 -2.786 -1.029 1.00 0.00 N ATOM 259 CA PRO A 22 1.327 -3.665 0.060 1.00 0.00 C ATOM 260 C PRO A 22 2.779 -3.452 0.458 1.00 0.00 C ATOM 261 O PRO A 22 3.654 -3.248 -0.384 1.00 0.00 O ATOM 262 CB PRO A 22 1.142 -5.068 -0.504 1.00 0.00 C ATOM 263 CG PRO A 22 1.249 -4.884 -1.972 1.00 0.00 C ATOM 264 CD PRO A 22 0.620 -3.548 -2.252 1.00 0.00 C ATOM 0 HA PRO A 22 0.751 -3.474 0.966 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.905 -5.751 -0.131 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.175 -5.486 -0.224 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.290 -4.904 -2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.733 -5.681 -2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.055 -3.074 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.451 -3.637 -2.435 1.00 0.00 H new ATOM 272 N GLY A 23 3.008 -3.505 1.753 1.00 0.00 N ATOM 273 CA GLY A 23 4.349 -3.320 2.291 1.00 0.00 C ATOM 274 C GLY A 23 4.915 -1.949 1.978 1.00 0.00 C ATOM 275 O GLY A 23 6.118 -1.719 2.110 1.00 0.00 O ATOM 0 H GLY A 23 2.288 -3.674 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.327 -3.462 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.010 -4.084 1.882 1.00 0.00 H new