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 180:sc= 0.0035 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -139:sc= 0.309 USER MOD Single : A 11 THR OG1 : rot 79:sc= 0.103 USER MOD Single : A 12 ASN : amide:sc= -0.649 K(o=-0.65,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.804 2.905 0.103 1.00 0.00 N ATOM 21 CA CYS A 3 -2.036 2.808 1.398 1.00 0.00 C ATOM 22 C CYS A 3 -2.961 2.712 2.629 1.00 0.00 C ATOM 23 O CYS A 3 -2.586 2.150 3.640 1.00 0.00 O ATOM 24 CB CYS A 3 -1.149 4.056 1.495 1.00 0.00 C ATOM 25 SG CYS A 3 -0.196 4.425 2.993 1.00 0.00 S ATOM 0 HA CYS A 3 -1.442 1.894 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.437 4.004 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.791 4.917 1.308 1.00 0.00 H new ATOM 30 N SER A 4 -4.139 3.268 2.490 1.00 0.00 N ATOM 31 CA SER A 4 -5.153 3.262 3.592 1.00 0.00 C ATOM 32 C SER A 4 -6.142 2.101 3.380 1.00 0.00 C ATOM 33 O SER A 4 -7.290 2.169 3.777 1.00 0.00 O ATOM 34 CB SER A 4 -5.883 4.626 3.580 1.00 0.00 C ATOM 35 OG SER A 4 -6.496 4.709 2.301 1.00 0.00 O ATOM 0 H SER A 4 -4.448 3.737 1.639 1.00 0.00 H new ATOM 0 HA SER A 4 -4.673 3.117 4.560 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.625 4.683 4.377 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.184 5.448 3.736 1.00 0.00 H new ATOM 0 HG SER A 4 -6.982 5.557 2.226 1.00 0.00 H new ATOM 41 N TYR A 5 -5.642 1.068 2.752 1.00 0.00 N ATOM 42 CA TYR A 5 -6.458 -0.151 2.459 1.00 0.00 C ATOM 43 C TYR A 5 -5.555 -1.360 2.797 1.00 0.00 C ATOM 44 O TYR A 5 -4.504 -1.490 2.201 1.00 0.00 O ATOM 45 CB TYR A 5 -6.843 -0.136 0.955 1.00 0.00 C ATOM 46 CG TYR A 5 -7.854 -1.245 0.616 1.00 0.00 C ATOM 47 CD1 TYR A 5 -9.034 -1.365 1.328 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.605 -2.137 -0.410 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.944 -2.354 1.023 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.519 -3.126 -0.715 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.692 -3.241 -0.001 1.00 0.00 C ATOM 52 OH TYR A 5 -10.602 -4.231 -0.308 1.00 0.00 O ATOM 0 H TYR A 5 -4.678 1.017 2.422 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.380 -0.196 3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.267 0.834 0.698 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.946 -0.263 0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.245 -0.676 2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.689 -2.060 -0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.860 -2.434 1.590 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.313 -3.816 -1.520 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.264 -4.765 -1.057 1.00 0.00 H new ATOM 62 N PRO A 6 -5.961 -2.206 3.722 1.00 0.00 N ATOM 63 CA PRO A 6 -5.062 -3.238 4.324 1.00 0.00 C ATOM 64 C PRO A 6 -4.245 -4.093 3.328 1.00 0.00 C ATOM 65 O PRO A 6 -3.052 -4.214 3.531 1.00 0.00 O ATOM 66 CB PRO A 6 -5.964 -4.117 5.205 1.00 0.00 C ATOM 67 CG PRO A 6 -7.362 -3.481 5.219 1.00 0.00 C ATOM 68 CD PRO A 6 -7.346 -2.260 4.288 1.00 0.00 C ATOM 0 HA PRO A 6 -4.281 -2.724 4.884 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.010 -5.133 4.813 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.564 -4.184 6.217 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.110 -4.201 4.888 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.633 -3.183 6.232 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.089 -2.360 3.497 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.582 -1.347 4.834 1.00 0.00 H new ATOM 76 N PRO A 7 -4.846 -4.661 2.301 1.00 0.00 N ATOM 77 CA PRO A 7 -4.100 -5.519 1.330 1.00 0.00 C ATOM 78 C PRO A 7 -3.050 -4.689 0.577 1.00 0.00 C ATOM 79 O PRO A 7 -1.982 -5.184 0.269 1.00 0.00 O ATOM 80 CB PRO A 7 -5.153 -6.108 0.413 1.00 0.00 C ATOM 81 CG PRO A 7 -6.413 -5.274 0.596 1.00 0.00 C ATOM 82 CD PRO A 7 -6.296 -4.552 1.948 1.00 0.00 C ATOM 0 HA PRO A 7 -3.540 -6.316 1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.820 -6.082 -0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.341 -7.152 0.662 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.517 -4.554 -0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.299 -5.908 0.575 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.610 -3.511 1.871 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.926 -5.020 2.705 1.00 0.00 H new ATOM 90 N CYS A 8 -3.382 -3.451 0.299 1.00 0.00 N ATOM 91 CA CYS A 8 -2.415 -2.570 -0.427 1.00 0.00 C ATOM 92 C CYS A 8 -1.226 -2.303 0.496 1.00 0.00 C ATOM 93 O CYS A 8 -0.081 -2.337 0.089 1.00 0.00 O ATOM 94 CB CYS A 8 -3.019 -1.222 -0.765 1.00 0.00 C ATOM 95 SG CYS A 8 -1.869 -0.062 -1.549 1.00 0.00 S ATOM 0 H CYS A 8 -4.272 -3.016 0.541 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.130 -3.076 -1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.870 -1.375 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.404 -0.771 0.149 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.057 1.130 -1.065 1.00 0.00 H new ATOM 100 N PHE A 9 -1.570 -2.042 1.732 1.00 0.00 N ATOM 101 CA PHE A 9 -0.539 -1.756 2.763 1.00 0.00 C ATOM 102 C PHE A 9 0.260 -3.039 3.049 1.00 0.00 C ATOM 103 O PHE A 9 1.402 -2.971 3.453 1.00 0.00 O ATOM 104 CB PHE A 9 -1.250 -1.255 4.030 1.00 0.00 C ATOM 105 CG PHE A 9 -0.172 -0.800 5.023 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.468 0.406 4.815 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.183 -1.572 6.114 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.445 0.836 5.680 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.165 -1.140 6.983 1.00 0.00 C ATOM 110 CZ PHE A 9 1.797 0.068 6.763 1.00 0.00 C ATOM 0 H PHE A 9 -2.532 -2.016 2.069 1.00 0.00 H new ATOM 0 HA PHE A 9 0.157 -0.991 2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.922 -0.430 3.791 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.860 -2.047 4.464 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.198 1.016 3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.310 -2.517 6.287 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.938 1.781 5.508 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.439 -1.746 7.834 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.566 0.408 7.441 1.00 0.00 H new ATOM 120 N ALA A 10 -0.363 -4.171 2.830 1.00 0.00 N ATOM 121 CA ALA A 10 0.329 -5.476 3.073 1.00 0.00 C ATOM 122 C ALA A 10 1.453 -5.627 2.036 1.00 0.00 C ATOM 123 O ALA A 10 2.393 -6.371 2.237 1.00 0.00 O ATOM 124 CB ALA A 10 -0.681 -6.624 2.929 1.00 0.00 C ATOM 0 H ALA A 10 -1.323 -4.248 2.493 1.00 0.00 H new ATOM 0 HA ALA A 10 0.749 -5.504 4.079 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.179 -7.575 3.106 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.483 -6.497 3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.100 -6.616 1.923 1.00 0.00 H new ATOM 130 N THR A 11 1.304 -4.898 0.957 1.00 0.00 N ATOM 131 CA THR A 11 2.304 -4.918 -0.153 1.00 0.00 C ATOM 132 C THR A 11 3.352 -3.834 0.150 1.00 0.00 C ATOM 133 O THR A 11 4.483 -3.932 -0.287 1.00 0.00 O ATOM 134 CB THR A 11 1.583 -4.617 -1.484 1.00 0.00 C ATOM 135 OG1 THR A 11 0.583 -5.621 -1.586 1.00 0.00 O ATOM 136 CG2 THR A 11 2.500 -4.885 -2.693 1.00 0.00 C ATOM 0 H THR A 11 0.512 -4.276 0.797 1.00 0.00 H new ATOM 0 HA THR A 11 2.789 -5.891 -0.236 1.00 0.00 H new ATOM 0 HB THR A 11 1.238 -3.583 -1.490 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.180 -5.381 -1.020 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.962 -4.663 -3.614 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.384 -4.250 -2.627 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.804 -5.932 -2.694 1.00 0.00 H new ATOM 144 N ASN A 12 2.936 -2.834 0.892 1.00 0.00 N ATOM 145 CA ASN A 12 3.842 -1.708 1.271 1.00 0.00 C ATOM 146 C ASN A 12 3.613 -1.415 2.772 1.00 0.00 C ATOM 147 O ASN A 12 2.996 -0.428 3.127 1.00 0.00 O ATOM 148 CB ASN A 12 3.487 -0.486 0.394 1.00 0.00 C ATOM 149 CG ASN A 12 4.398 0.719 0.710 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.143 0.746 1.671 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.362 1.750 -0.088 1.00 0.00 N ATOM 0 H ASN A 12 1.987 -2.752 1.257 1.00 0.00 H new ATOM 0 HA ASN A 12 4.893 -1.950 1.111 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.585 -0.751 -0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.446 -0.209 0.558 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.952 2.560 0.099 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.744 1.746 -0.899 1.00 0.00 H new ATOM 158 N PRO A 13 4.117 -2.287 3.620 1.00 0.00 N ATOM 159 CA PRO A 13 3.984 -2.140 5.100 1.00 0.00 C ATOM 160 C PRO A 13 4.835 -0.969 5.619 1.00 0.00 C ATOM 161 O PRO A 13 4.854 -0.694 6.804 1.00 0.00 O ATOM 162 CB PRO A 13 4.421 -3.482 5.682 1.00 0.00 C ATOM 163 CG PRO A 13 5.197 -4.212 4.574 1.00 0.00 C ATOM 164 CD PRO A 13 4.875 -3.519 3.241 1.00 0.00 C ATOM 0 HA PRO A 13 2.963 -1.903 5.399 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.048 -3.337 6.562 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.557 -4.066 5.999 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.268 -4.179 4.773 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.912 -5.263 4.537 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.785 -3.270 2.695 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.281 -4.164 2.594 1.00 0.00 H new ATOM 172 N ASP A 14 5.509 -0.323 4.703 1.00 0.00 N ATOM 173 CA ASP A 14 6.388 0.835 5.035 1.00 0.00 C ATOM 174 C ASP A 14 5.735 2.172 4.658 1.00 0.00 C ATOM 175 O ASP A 14 6.397 3.193 4.690 1.00 0.00 O ATOM 176 CB ASP A 14 7.713 0.635 4.279 1.00 0.00 C ATOM 177 CG ASP A 14 8.334 -0.709 4.710 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.911 -1.709 4.151 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.194 -0.661 5.575 1.00 0.00 O ATOM 0 H ASP A 14 5.485 -0.558 3.711 1.00 0.00 H new ATOM 0 HA ASP A 14 6.560 0.875 6.111 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.538 0.642 3.203 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.399 1.454 4.496 1.00 0.00 H new ATOM 184 N CYS A 15 4.466 2.148 4.315 1.00 0.00 N ATOM 185 CA CYS A 15 3.782 3.427 3.937 1.00 0.00 C ATOM 186 C CYS A 15 3.229 4.129 5.188 1.00 0.00 C ATOM 187 O CYS A 15 3.249 3.602 6.283 1.00 0.00 O ATOM 188 CB CYS A 15 2.619 3.134 2.945 1.00 0.00 C ATOM 189 SG CYS A 15 1.725 4.609 2.394 1.00 0.00 S ATOM 0 H CYS A 15 3.883 1.312 4.281 1.00 0.00 H new ATOM 0 HA CYS A 15 4.510 4.081 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.021 2.620 2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.914 2.452 3.420 1.00 0.00 H new