USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, 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 4 SER OG : rot -37:sc= 1.02 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 77:sc= 0.498 USER MOD Single : A 12 ASN : amide:sc= -1.87! K(o=-1.9!,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.787 3.027 0.410 1.00 0.00 N ATOM 21 CA CYS A 3 -2.143 2.629 1.709 1.00 0.00 C ATOM 22 C CYS A 3 -3.156 2.493 2.862 1.00 0.00 C ATOM 23 O CYS A 3 -2.884 1.838 3.849 1.00 0.00 O ATOM 24 CB CYS A 3 -1.103 3.684 2.093 1.00 0.00 C ATOM 25 SG CYS A 3 0.313 3.945 0.998 1.00 0.00 S ATOM 0 HA CYS A 3 -1.685 1.652 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.621 4.637 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.716 3.424 3.078 1.00 0.00 H new ATOM 30 N SER A 4 -4.292 3.120 2.689 1.00 0.00 N ATOM 31 CA SER A 4 -5.374 3.084 3.720 1.00 0.00 C ATOM 32 C SER A 4 -6.308 1.883 3.456 1.00 0.00 C ATOM 33 O SER A 4 -7.446 1.866 3.885 1.00 0.00 O ATOM 34 CB SER A 4 -6.124 4.432 3.634 1.00 0.00 C ATOM 35 OG SER A 4 -7.103 4.388 4.663 1.00 0.00 O ATOM 0 H SER A 4 -4.520 3.667 1.859 1.00 0.00 H new ATOM 0 HA SER A 4 -4.972 2.954 4.725 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.442 5.270 3.777 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.588 4.561 2.656 1.00 0.00 H new ATOM 0 HG SER A 4 -7.463 3.479 4.733 1.00 0.00 H new ATOM 41 N TYR A 5 -5.785 0.908 2.752 1.00 0.00 N ATOM 42 CA TYR A 5 -6.573 -0.318 2.419 1.00 0.00 C ATOM 43 C TYR A 5 -5.671 -1.528 2.759 1.00 0.00 C ATOM 44 O TYR A 5 -4.616 -1.661 2.168 1.00 0.00 O ATOM 45 CB TYR A 5 -6.913 -0.285 0.916 1.00 0.00 C ATOM 46 CG TYR A 5 -7.891 -1.409 0.524 1.00 0.00 C ATOM 47 CD1 TYR A 5 -9.082 -1.581 1.207 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.600 -2.263 -0.523 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.959 -2.583 0.852 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.480 -3.264 -0.877 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.664 -3.432 -0.193 1.00 0.00 C ATOM 52 OH TYR A 5 -10.543 -4.435 -0.547 1.00 0.00 O ATOM 0 H TYR A 5 -4.832 0.911 2.389 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.507 -0.380 2.978 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.350 0.681 0.664 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.996 -0.382 0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.327 -0.923 2.027 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.675 -2.145 -1.069 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.884 -2.704 1.396 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.239 -3.923 -1.698 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.178 -4.938 -1.305 1.00 0.00 H new ATOM 62 N PRO A 6 -6.087 -2.375 3.682 1.00 0.00 N ATOM 63 CA PRO A 6 -5.197 -3.405 4.298 1.00 0.00 C ATOM 64 C PRO A 6 -4.329 -4.223 3.317 1.00 0.00 C ATOM 65 O PRO A 6 -3.148 -4.343 3.576 1.00 0.00 O ATOM 66 CB PRO A 6 -6.120 -4.318 5.120 1.00 0.00 C ATOM 67 CG PRO A 6 -7.522 -3.693 5.105 1.00 0.00 C ATOM 68 CD PRO A 6 -7.476 -2.430 4.232 1.00 0.00 C ATOM 0 HA PRO A 6 -4.449 -2.892 4.903 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.143 -5.322 4.695 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.754 -4.413 6.142 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.250 -4.402 4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.838 -3.443 6.118 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.214 -2.480 3.431 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.702 -1.539 4.818 1.00 0.00 H new ATOM 76 N PRO A 7 -4.874 -4.762 2.244 1.00 0.00 N ATOM 77 CA PRO A 7 -4.068 -5.563 1.274 1.00 0.00 C ATOM 78 C PRO A 7 -3.017 -4.675 0.594 1.00 0.00 C ATOM 79 O PRO A 7 -1.894 -5.100 0.402 1.00 0.00 O ATOM 80 CB PRO A 7 -5.066 -6.146 0.293 1.00 0.00 C ATOM 81 CG PRO A 7 -6.352 -5.351 0.453 1.00 0.00 C ATOM 82 CD PRO A 7 -6.311 -4.673 1.833 1.00 0.00 C ATOM 0 HA PRO A 7 -3.506 -6.363 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.692 -6.075 -0.728 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.237 -7.203 0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.442 -4.606 -0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.220 -6.006 0.374 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.646 -3.637 1.778 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.961 -5.181 2.546 1.00 0.00 H new ATOM 90 N CYS A 8 -3.404 -3.469 0.249 1.00 0.00 N ATOM 91 CA CYS A 8 -2.426 -2.552 -0.412 1.00 0.00 C ATOM 92 C CYS A 8 -1.301 -2.195 0.559 1.00 0.00 C ATOM 93 O CYS A 8 -0.155 -2.080 0.169 1.00 0.00 O ATOM 94 CB CYS A 8 -3.111 -1.255 -0.861 1.00 0.00 C ATOM 95 SG CYS A 8 -4.272 -1.299 -2.248 1.00 0.00 S ATOM 0 H CYS A 8 -4.338 -3.087 0.394 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.021 -3.068 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.645 -0.852 -0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.327 -0.541 -1.113 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.738 -0.104 -2.462 1.00 0.00 H new ATOM 100 N PHE A 9 -1.670 -2.035 1.805 1.00 0.00 N ATOM 101 CA PHE A 9 -0.656 -1.686 2.838 1.00 0.00 C ATOM 102 C PHE A 9 0.198 -2.939 3.093 1.00 0.00 C ATOM 103 O PHE A 9 1.371 -2.840 3.393 1.00 0.00 O ATOM 104 CB PHE A 9 -1.368 -1.258 4.132 1.00 0.00 C ATOM 105 CG PHE A 9 -0.304 -0.665 5.071 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.153 0.621 4.842 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.219 -1.385 6.131 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.114 1.179 5.655 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.184 -0.825 6.945 1.00 0.00 C ATOM 110 CZ PHE A 9 1.631 0.460 6.705 1.00 0.00 C ATOM 0 H PHE A 9 -2.626 -2.131 2.148 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.027 -0.862 2.503 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.143 -0.522 3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.859 -2.111 4.600 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.248 1.192 4.018 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.129 -2.389 6.322 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.462 2.184 5.467 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.590 -1.392 7.770 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.385 0.898 7.342 1.00 0.00 H new ATOM 120 N ALA A 10 -0.426 -4.084 2.957 1.00 0.00 N ATOM 121 CA ALA A 10 0.281 -5.384 3.173 1.00 0.00 C ATOM 122 C ALA A 10 1.323 -5.602 2.067 1.00 0.00 C ATOM 123 O ALA A 10 2.176 -6.461 2.183 1.00 0.00 O ATOM 124 CB ALA A 10 -0.745 -6.527 3.156 1.00 0.00 C ATOM 0 H ALA A 10 -1.410 -4.173 2.702 1.00 0.00 H new ATOM 0 HA ALA A 10 0.789 -5.365 4.137 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.234 -7.477 3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.475 -6.372 3.950 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.255 -6.544 2.193 1.00 0.00 H new ATOM 130 N THR A 11 1.216 -4.809 1.028 1.00 0.00 N ATOM 131 CA THR A 11 2.165 -4.908 -0.119 1.00 0.00 C ATOM 132 C THR A 11 3.340 -3.976 0.202 1.00 0.00 C ATOM 133 O THR A 11 4.462 -4.244 -0.183 1.00 0.00 O ATOM 134 CB THR A 11 1.449 -4.456 -1.409 1.00 0.00 C ATOM 135 OG1 THR A 11 0.329 -5.324 -1.523 1.00 0.00 O ATOM 136 CG2 THR A 11 2.295 -4.773 -2.659 1.00 0.00 C ATOM 0 H THR A 11 0.501 -4.089 0.928 1.00 0.00 H new ATOM 0 HA THR A 11 2.517 -5.928 -0.269 1.00 0.00 H new ATOM 0 HB THR A 11 1.233 -3.389 -1.356 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.369 -5.041 -0.896 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.763 -4.443 -3.551 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.251 -4.253 -2.593 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.469 -5.847 -2.717 1.00 0.00 H new ATOM 144 N ASN A 12 3.036 -2.909 0.902 1.00 0.00 N ATOM 145 CA ASN A 12 4.075 -1.917 1.292 1.00 0.00 C ATOM 146 C ASN A 12 3.726 -1.445 2.721 1.00 0.00 C ATOM 147 O ASN A 12 3.168 -0.379 2.911 1.00 0.00 O ATOM 148 CB ASN A 12 4.025 -0.766 0.289 1.00 0.00 C ATOM 149 CG ASN A 12 5.156 0.230 0.593 1.00 0.00 C ATOM 150 OD1 ASN A 12 6.227 0.166 0.025 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.960 1.159 1.483 1.00 0.00 N ATOM 0 H ASN A 12 2.094 -2.684 1.223 1.00 0.00 H new ATOM 0 HA ASN A 12 5.083 -2.331 1.285 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.127 -1.150 -0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.059 -0.264 0.344 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.703 1.825 1.698 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.064 1.222 1.966 1.00 0.00 H new ATOM 158 N PRO A 13 4.060 -2.254 3.704 1.00 0.00 N ATOM 159 CA PRO A 13 3.880 -1.875 5.135 1.00 0.00 C ATOM 160 C PRO A 13 4.757 -0.663 5.500 1.00 0.00 C ATOM 161 O PRO A 13 4.670 -0.130 6.589 1.00 0.00 O ATOM 162 CB PRO A 13 4.243 -3.121 5.946 1.00 0.00 C ATOM 163 CG PRO A 13 4.735 -4.193 4.956 1.00 0.00 C ATOM 164 CD PRO A 13 4.640 -3.621 3.535 1.00 0.00 C ATOM 0 HA PRO A 13 2.857 -1.565 5.348 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.018 -2.890 6.677 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.378 -3.482 6.502 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.763 -4.475 5.183 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.130 -5.095 5.043 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.621 -3.577 3.061 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.007 -4.242 2.901 1.00 0.00 H new ATOM 172 N ASP A 14 5.575 -0.277 4.554 1.00 0.00 N ATOM 173 CA ASP A 14 6.502 0.877 4.724 1.00 0.00 C ATOM 174 C ASP A 14 5.824 2.208 4.361 1.00 0.00 C ATOM 175 O ASP A 14 6.498 3.220 4.297 1.00 0.00 O ATOM 176 CB ASP A 14 7.722 0.634 3.820 1.00 0.00 C ATOM 177 CG ASP A 14 8.368 -0.713 4.195 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.892 -1.706 3.665 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.293 -0.674 4.989 1.00 0.00 O ATOM 0 H ASP A 14 5.638 -0.731 3.643 1.00 0.00 H new ATOM 0 HA ASP A 14 6.803 0.951 5.769 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.419 0.627 2.773 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.444 1.442 3.937 1.00 0.00 H new ATOM 184 N CYS A 15 4.528 2.193 4.136 1.00 0.00 N ATOM 185 CA CYS A 15 3.832 3.472 3.777 1.00 0.00 C ATOM 186 C CYS A 15 3.347 4.189 5.047 1.00 0.00 C ATOM 187 O CYS A 15 2.875 5.309 5.011 1.00 0.00 O ATOM 188 CB CYS A 15 2.622 3.178 2.866 1.00 0.00 C ATOM 189 SG CYS A 15 1.724 4.633 2.271 1.00 0.00 S ATOM 0 H CYS A 15 3.932 1.366 4.184 1.00 0.00 H new ATOM 0 HA CYS A 15 4.538 4.113 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.968 2.608 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.926 2.540 3.410 1.00 0.00 H new