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 -65:sc= 1.1 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -88:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 3.929 7.805 -1.474 1.00 0.00 N ATOM 103 CA PRO A 9 4.529 8.966 -0.815 1.00 0.00 C ATOM 104 C PRO A 9 4.720 8.767 0.685 1.00 0.00 C ATOM 105 O PRO A 9 4.400 7.717 1.241 1.00 0.00 O ATOM 106 CB PRO A 9 3.538 10.104 -1.108 1.00 0.00 C ATOM 107 CG PRO A 9 2.234 9.446 -1.372 1.00 0.00 C ATOM 108 CD PRO A 9 2.526 8.065 -1.885 1.00 0.00 C ATOM 0 HA PRO A 9 5.535 9.164 -1.186 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.467 10.788 -0.262 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.861 10.692 -1.967 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.636 9.399 -0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.658 10.014 -2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.844 7.330 -1.457 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.413 8.012 -2.968 1.00 0.00 H new ATOM 116 N SER A 10 5.197 9.821 1.326 1.00 0.00 N ATOM 117 CA SER A 10 5.391 9.838 2.765 1.00 0.00 C ATOM 118 C SER A 10 4.124 9.452 3.479 1.00 0.00 C ATOM 119 O SER A 10 4.131 8.654 4.416 1.00 0.00 O ATOM 120 CB SER A 10 5.826 11.216 3.228 1.00 0.00 C ATOM 121 OG SER A 10 7.074 11.581 2.664 1.00 0.00 O ATOM 0 H SER A 10 5.461 10.690 0.862 1.00 0.00 H new ATOM 0 HA SER A 10 6.170 9.114 3.004 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.070 11.950 2.949 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.898 11.230 4.316 1.00 0.00 H new ATOM 0 HG SER A 10 7.327 12.474 2.979 1.00 0.00 H new ATOM 127 N GLY A 11 3.035 10.035 3.026 1.00 0.00 N ATOM 128 CA GLY A 11 1.744 9.768 3.616 1.00 0.00 C ATOM 129 C GLY A 11 1.494 8.287 3.744 1.00 0.00 C ATOM 130 O GLY A 11 0.883 7.841 4.709 1.00 0.00 O ATOM 0 H GLY A 11 3.019 10.697 2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.688 10.234 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.962 10.219 3.005 1.00 0.00 H new ATOM 134 N CYS A 12 1.992 7.513 2.783 1.00 0.00 N ATOM 135 CA CYS A 12 1.831 6.072 2.832 1.00 0.00 C ATOM 136 C CYS A 12 2.727 5.482 3.908 1.00 0.00 C ATOM 137 O CYS A 12 2.352 4.516 4.562 1.00 0.00 O ATOM 138 CB CYS A 12 2.150 5.406 1.486 1.00 0.00 C ATOM 139 SG CYS A 12 0.743 5.204 0.322 1.00 0.00 S ATOM 0 H CYS A 12 2.504 7.859 1.972 1.00 0.00 H new ATOM 0 HA CYS A 12 0.785 5.875 3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.923 5.992 0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.574 4.422 1.684 1.00 0.00 H new ATOM 144 N SER A 13 3.915 6.061 4.103 1.00 0.00 N ATOM 145 CA SER A 13 4.822 5.547 5.117 1.00 0.00 C ATOM 146 C SER A 13 4.198 5.772 6.471 1.00 0.00 C ATOM 147 O SER A 13 4.157 4.876 7.314 1.00 0.00 O ATOM 148 CB SER A 13 6.189 6.233 5.034 1.00 0.00 C ATOM 149 OG SER A 13 6.146 7.534 5.593 1.00 0.00 O ATOM 0 H SER A 13 4.260 6.867 3.582 1.00 0.00 H new ATOM 0 HA SER A 13 4.985 4.482 4.953 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.932 5.633 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.506 6.292 3.993 1.00 0.00 H new ATOM 0 HG SER A 13 5.560 8.103 5.052 1.00 0.00 H new ATOM 155 N GLY A 14 3.652 6.958 6.642 1.00 0.00 N ATOM 156 CA GLY A 14 2.956 7.261 7.876 1.00 0.00 C ATOM 157 C GLY A 14 1.516 6.785 7.860 1.00 0.00 C ATOM 158 O GLY A 14 1.192 5.763 8.465 1.00 0.00 O ATOM 0 H GLY A 14 3.675 7.714 5.958 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.481 6.794 8.710 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.978 8.337 8.048 1.00 0.00 H new ATOM 162 N ASP A 15 0.654 7.511 7.158 1.00 0.00 N ATOM 163 CA ASP A 15 -0.743 7.118 7.074 1.00 0.00 C ATOM 164 C ASP A 15 -0.930 6.086 5.982 1.00 0.00 C ATOM 165 O ASP A 15 -0.958 6.403 4.794 1.00 0.00 O ATOM 166 CB ASP A 15 -1.648 8.308 6.820 1.00 0.00 C ATOM 167 CG ASP A 15 -1.490 9.395 7.863 1.00 0.00 C ATOM 168 OD1 ASP A 15 -0.342 9.658 8.277 1.00 0.00 O ATOM 169 OD2 ASP A 15 -2.514 9.986 8.264 1.00 0.00 O ATOM 0 H ASP A 15 0.894 8.361 6.647 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.021 6.686 8.035 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.431 8.721 5.835 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.685 7.974 6.804 1.00 0.00 H new ATOM 174 N CYS A 16 -1.078 4.859 6.403 1.00 0.00 N ATOM 175 CA CYS A 16 -1.286 3.756 5.481 1.00 0.00 C ATOM 176 C CYS A 16 -2.719 3.722 4.965 1.00 0.00 C ATOM 177 O CYS A 16 -3.522 2.915 5.432 1.00 0.00 O ATOM 178 CB CYS A 16 -0.902 2.423 6.128 1.00 0.00 C ATOM 179 SG CYS A 16 -0.701 1.054 4.936 1.00 0.00 S ATOM 0 H CYS A 16 -1.059 4.588 7.386 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.633 3.916 4.623 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.030 2.552 6.678 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.666 2.150 6.855 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.375 -0.031 5.573 1.00 0.00 H new ATOM 184 N TYR A 17 -3.048 4.573 3.998 1.00 0.00 N ATOM 185 CA TYR A 17 -4.391 4.568 3.458 1.00 0.00 C ATOM 186 C TYR A 17 -4.578 3.321 2.602 1.00 0.00 C ATOM 187 O TYR A 17 -3.604 2.674 2.216 1.00 0.00 O ATOM 188 CB TYR A 17 -4.698 5.846 2.668 1.00 0.00 C ATOM 189 CG TYR A 17 -3.563 6.376 1.830 1.00 0.00 C ATOM 190 CD1 TYR A 17 -3.399 5.928 0.540 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.683 7.333 2.313 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.388 6.406 -0.265 1.00 0.00 C ATOM 193 CE2 TYR A 17 -1.665 7.826 1.518 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.522 7.359 0.228 1.00 0.00 C ATOM 195 OH TYR A 17 -0.513 7.846 -0.572 1.00 0.00 O ATOM 0 H TYR A 17 -2.415 5.258 3.584 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.101 4.546 4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.550 5.654 2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.003 6.622 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.078 5.185 0.149 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.794 7.698 3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.275 6.037 -1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.986 8.572 1.904 1.00 0.00 H new ATOM 0 HH TYR A 17 0.279 7.276 -0.483 1.00 0.00 H new ATOM 205 N PRO A 18 -5.830 2.929 2.347 1.00 0.00 N ATOM 206 CA PRO A 18 -6.139 1.712 1.595 1.00 0.00 C ATOM 207 C PRO A 18 -5.453 1.588 0.247 1.00 0.00 C ATOM 208 O PRO A 18 -5.068 0.484 -0.140 1.00 0.00 O ATOM 209 CB PRO A 18 -7.657 1.771 1.428 1.00 0.00 C ATOM 210 CG PRO A 18 -8.120 2.574 2.594 1.00 0.00 C ATOM 211 CD PRO A 18 -7.050 3.605 2.821 1.00 0.00 C ATOM 0 HA PRO A 18 -5.773 0.837 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.936 2.240 0.485 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.097 0.774 1.431 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.082 3.045 2.389 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.253 1.946 3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.247 4.520 2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.974 3.883 3.872 1.00 0.00 H new ATOM 219 N GLU A 19 -5.344 2.670 -0.504 1.00 0.00 N ATOM 220 CA GLU A 19 -4.756 2.558 -1.829 1.00 0.00 C ATOM 221 C GLU A 19 -3.252 2.335 -1.774 1.00 0.00 C ATOM 222 O GLU A 19 -2.642 2.029 -2.799 1.00 0.00 O ATOM 223 CB GLU A 19 -5.083 3.780 -2.694 1.00 0.00 C ATOM 224 CG GLU A 19 -6.522 3.812 -3.174 1.00 0.00 C ATOM 225 CD GLU A 19 -6.667 3.366 -4.614 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.060 2.338 -4.982 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.387 4.045 -5.377 1.00 0.00 O ATOM 0 H GLU A 19 -5.643 3.607 -0.233 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.204 1.679 -2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.878 4.685 -2.123 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.419 3.792 -3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.128 3.169 -2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.913 4.824 -3.070 1.00 0.00 H new ATOM 234 N CYS A 20 -2.644 2.428 -0.590 1.00 0.00 N ATOM 235 CA CYS A 20 -1.215 2.162 -0.495 1.00 0.00 C ATOM 236 C CYS A 20 -0.982 0.668 -0.777 1.00 0.00 C ATOM 237 O CYS A 20 -1.558 -0.180 -0.095 1.00 0.00 O ATOM 238 CB CYS A 20 -0.675 2.515 0.903 1.00 0.00 C ATOM 239 SG CYS A 20 -0.744 4.288 1.374 1.00 0.00 S ATOM 0 H CYS A 20 -3.103 2.677 0.286 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.687 2.779 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.236 1.942 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.362 2.184 0.963 1.00 0.00 H new ATOM 244 N PRO A 21 -0.145 0.309 -1.769 1.00 0.00 N ATOM 245 CA PRO A 21 0.124 -1.100 -2.092 1.00 0.00 C ATOM 246 C PRO A 21 0.856 -1.825 -0.958 1.00 0.00 C ATOM 247 O PRO A 21 1.640 -1.224 -0.231 1.00 0.00 O ATOM 248 CB PRO A 21 1.004 -1.029 -3.344 1.00 0.00 C ATOM 249 CG PRO A 21 1.595 0.336 -3.321 1.00 0.00 C ATOM 250 CD PRO A 21 0.575 1.225 -2.660 1.00 0.00 C ATOM 0 HA PRO A 21 -0.797 -1.663 -2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.779 -1.795 -3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.418 -1.190 -4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.535 0.344 -2.768 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.816 0.681 -4.331 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.047 2.036 -2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.092 1.683 -3.390 1.00 0.00 H new ATOM 258 N PRO A 22 0.589 -3.130 -0.778 1.00 0.00 N ATOM 259 CA PRO A 22 1.197 -3.939 0.278 1.00 0.00 C ATOM 260 C PRO A 22 2.660 -3.619 0.577 1.00 0.00 C ATOM 261 O PRO A 22 3.475 -3.413 -0.322 1.00 0.00 O ATOM 262 CB PRO A 22 1.087 -5.345 -0.283 1.00 0.00 C ATOM 263 CG PRO A 22 -0.184 -5.335 -1.054 1.00 0.00 C ATOM 264 CD PRO A 22 -0.358 -3.929 -1.575 1.00 0.00 C ATOM 0 HA PRO A 22 0.697 -3.765 1.231 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.937 -5.586 -0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.064 -6.090 0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.145 -6.051 -1.875 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.024 -5.621 -0.421 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.133 -3.868 -2.640 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.382 -3.580 -1.445 1.00 0.00 H new ATOM 272 N GLY A 23 2.965 -3.616 1.864 1.00 0.00 N ATOM 273 CA GLY A 23 4.324 -3.363 2.330 1.00 0.00 C ATOM 274 C GLY A 23 4.858 -1.992 1.955 1.00 0.00 C ATOM 275 O GLY A 23 6.062 -1.751 2.043 1.00 0.00 O ATOM 0 H GLY A 23 2.290 -3.786 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.351 -3.468 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.986 -4.125 1.919 1.00 0.00 H new