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 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 -81:sc= 1.26 USER MOD Single : A 12 ASN : amide:sc= -0.412 K(o=-0.41,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.427 2.829 0.578 1.00 0.00 N ATOM 21 CA CYS A 3 -1.759 2.980 1.907 1.00 0.00 C ATOM 22 C CYS A 3 -2.799 2.834 3.033 1.00 0.00 C ATOM 23 O CYS A 3 -2.492 2.382 4.119 1.00 0.00 O ATOM 24 CB CYS A 3 -1.109 4.360 1.933 1.00 0.00 C ATOM 25 SG CYS A 3 -0.107 4.865 3.351 1.00 0.00 S ATOM 0 HA CYS A 3 -1.003 2.210 2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.478 4.437 1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.906 5.095 1.822 1.00 0.00 H new ATOM 30 N SER A 4 -4.007 3.229 2.713 1.00 0.00 N ATOM 31 CA SER A 4 -5.145 3.161 3.680 1.00 0.00 C ATOM 32 C SER A 4 -5.933 1.849 3.503 1.00 0.00 C ATOM 33 O SER A 4 -6.683 1.467 4.381 1.00 0.00 O ATOM 34 CB SER A 4 -6.055 4.378 3.428 1.00 0.00 C ATOM 35 OG SER A 4 -7.090 4.269 4.396 1.00 0.00 O ATOM 0 H SER A 4 -4.257 3.605 1.798 1.00 0.00 H new ATOM 0 HA SER A 4 -4.768 3.179 4.703 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.505 5.312 3.541 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.458 4.366 2.416 1.00 0.00 H new ATOM 0 HG SER A 4 -7.712 5.019 4.295 1.00 0.00 H new ATOM 41 N TYR A 5 -5.740 1.202 2.378 1.00 0.00 N ATOM 42 CA TYR A 5 -6.449 -0.084 2.084 1.00 0.00 C ATOM 43 C TYR A 5 -5.563 -1.233 2.617 1.00 0.00 C ATOM 44 O TYR A 5 -4.522 -1.478 2.040 1.00 0.00 O ATOM 45 CB TYR A 5 -6.647 -0.187 0.547 1.00 0.00 C ATOM 46 CG TYR A 5 -7.525 -1.386 0.123 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.635 -1.781 0.851 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.208 -2.090 -1.023 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.403 -2.851 0.442 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.976 -3.159 -1.432 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.079 -3.548 -0.703 1.00 0.00 C ATOM 52 OH TYR A 5 -9.847 -4.619 -1.111 1.00 0.00 O ATOM 0 H TYR A 5 -5.111 1.516 1.639 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.427 -0.136 2.561 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.102 0.734 0.184 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.672 -0.272 0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.902 -1.245 1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.347 -1.799 -1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.265 -3.145 1.023 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.711 -3.696 -2.331 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.475 -4.992 -1.938 1.00 0.00 H new ATOM 62 N PRO A 6 -5.968 -1.906 3.677 1.00 0.00 N ATOM 63 CA PRO A 6 -5.096 -2.889 4.391 1.00 0.00 C ATOM 64 C PRO A 6 -4.402 -3.933 3.481 1.00 0.00 C ATOM 65 O PRO A 6 -3.203 -4.101 3.599 1.00 0.00 O ATOM 66 CB PRO A 6 -5.994 -3.565 5.437 1.00 0.00 C ATOM 67 CG PRO A 6 -7.350 -2.843 5.421 1.00 0.00 C ATOM 68 CD PRO A 6 -7.323 -1.792 4.302 1.00 0.00 C ATOM 0 HA PRO A 6 -4.257 -2.356 4.838 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.121 -4.623 5.207 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.541 -3.506 6.426 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.158 -3.556 5.253 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.539 -2.368 6.384 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.109 -1.978 3.570 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.488 -0.791 4.700 1.00 0.00 H new ATOM 76 N PRO A 7 -5.125 -4.606 2.607 1.00 0.00 N ATOM 77 CA PRO A 7 -4.529 -5.673 1.754 1.00 0.00 C ATOM 78 C PRO A 7 -3.529 -5.075 0.754 1.00 0.00 C ATOM 79 O PRO A 7 -2.586 -5.741 0.373 1.00 0.00 O ATOM 80 CB PRO A 7 -5.700 -6.351 1.073 1.00 0.00 C ATOM 81 CG PRO A 7 -6.876 -5.389 1.172 1.00 0.00 C ATOM 82 CD PRO A 7 -6.583 -4.425 2.331 1.00 0.00 C ATOM 0 HA PRO A 7 -3.956 -6.396 2.335 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.467 -6.573 0.031 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.933 -7.300 1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.003 -4.840 0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.803 -5.933 1.350 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.811 -3.395 2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.186 -4.663 3.208 1.00 0.00 H new ATOM 90 N CYS A 8 -3.756 -3.845 0.356 1.00 0.00 N ATOM 91 CA CYS A 8 -2.812 -3.209 -0.615 1.00 0.00 C ATOM 92 C CYS A 8 -1.634 -2.634 0.190 1.00 0.00 C ATOM 93 O CYS A 8 -0.536 -2.505 -0.311 1.00 0.00 O ATOM 94 CB CYS A 8 -3.529 -2.095 -1.381 1.00 0.00 C ATOM 95 SG CYS A 8 -2.607 -1.376 -2.764 1.00 0.00 S ATOM 0 H CYS A 8 -4.539 -3.264 0.655 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.452 -3.939 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.471 -2.489 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.777 -1.298 -0.680 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.323 -0.449 -3.328 1.00 0.00 H new ATOM 100 N PHE A 9 -1.907 -2.308 1.430 1.00 0.00 N ATOM 101 CA PHE A 9 -0.867 -1.744 2.347 1.00 0.00 C ATOM 102 C PHE A 9 0.097 -2.891 2.696 1.00 0.00 C ATOM 103 O PHE A 9 1.232 -2.660 3.062 1.00 0.00 O ATOM 104 CB PHE A 9 -1.567 -1.205 3.610 1.00 0.00 C ATOM 105 CG PHE A 9 -0.538 -0.673 4.621 1.00 0.00 C ATOM 106 CD1 PHE A 9 -0.017 0.599 4.495 1.00 0.00 C ATOM 107 CD2 PHE A 9 -0.117 -1.464 5.677 1.00 0.00 C ATOM 108 CE1 PHE A 9 0.903 1.073 5.404 1.00 0.00 C ATOM 109 CE2 PHE A 9 0.805 -0.989 6.587 1.00 0.00 C ATOM 110 CZ PHE A 9 1.316 0.284 6.448 1.00 0.00 C ATOM 0 H PHE A 9 -2.829 -2.412 1.854 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.313 -0.925 1.887 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.259 -0.409 3.336 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.158 -1.997 4.069 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.334 1.228 3.676 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.514 -2.462 5.789 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.301 2.071 5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.126 -1.614 7.407 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.038 0.659 7.158 1.00 0.00 H new ATOM 120 N ALA A 10 -0.398 -4.099 2.568 1.00 0.00 N ATOM 121 CA ALA A 10 0.421 -5.312 2.869 1.00 0.00 C ATOM 122 C ALA A 10 1.598 -5.437 1.887 1.00 0.00 C ATOM 123 O ALA A 10 2.550 -6.140 2.168 1.00 0.00 O ATOM 124 CB ALA A 10 -0.473 -6.553 2.767 1.00 0.00 C ATOM 0 H ALA A 10 -1.351 -4.297 2.262 1.00 0.00 H new ATOM 0 HA ALA A 10 0.828 -5.224 3.876 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.115 -7.444 2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.290 -6.473 3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.881 -6.625 1.759 1.00 0.00 H new ATOM 130 N THR A 11 1.502 -4.752 0.769 1.00 0.00 N ATOM 131 CA THR A 11 2.601 -4.809 -0.248 1.00 0.00 C ATOM 132 C THR A 11 3.610 -3.702 0.088 1.00 0.00 C ATOM 133 O THR A 11 4.778 -3.808 -0.234 1.00 0.00 O ATOM 134 CB THR A 11 2.028 -4.580 -1.674 1.00 0.00 C ATOM 135 OG1 THR A 11 1.483 -3.269 -1.672 1.00 0.00 O ATOM 136 CG2 THR A 11 0.818 -5.497 -1.947 1.00 0.00 C ATOM 0 H THR A 11 0.712 -4.158 0.519 1.00 0.00 H new ATOM 0 HA THR A 11 3.081 -5.787 -0.226 1.00 0.00 H new ATOM 0 HB THR A 11 2.816 -4.759 -2.406 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.590 -3.287 -1.270 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.441 -5.312 -2.953 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.125 -6.539 -1.861 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.032 -5.289 -1.221 1.00 0.00 H new ATOM 144 N ASN A 12 3.109 -2.674 0.730 1.00 0.00 N ATOM 145 CA ASN A 12 3.952 -1.514 1.140 1.00 0.00 C ATOM 146 C ASN A 12 3.588 -1.201 2.608 1.00 0.00 C ATOM 147 O ASN A 12 2.943 -0.210 2.896 1.00 0.00 O ATOM 148 CB ASN A 12 3.632 -0.324 0.205 1.00 0.00 C ATOM 149 CG ASN A 12 4.503 0.907 0.537 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.041 1.061 1.617 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.666 1.818 -0.383 1.00 0.00 N ATOM 0 H ASN A 12 2.127 -2.592 0.992 1.00 0.00 H new ATOM 0 HA ASN A 12 5.020 -1.720 1.065 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.798 -0.619 -0.831 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.578 -0.061 0.297 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.236 2.641 -0.190 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.223 1.707 -1.295 1.00 0.00 H new ATOM 158 N PRO A 13 4.011 -2.063 3.511 1.00 0.00 N ATOM 159 CA PRO A 13 3.754 -1.884 4.968 1.00 0.00 C ATOM 160 C PRO A 13 4.568 -0.693 5.496 1.00 0.00 C ATOM 161 O PRO A 13 4.374 -0.241 6.607 1.00 0.00 O ATOM 162 CB PRO A 13 4.154 -3.203 5.623 1.00 0.00 C ATOM 163 CG PRO A 13 4.981 -3.983 4.587 1.00 0.00 C ATOM 164 CD PRO A 13 4.789 -3.306 3.220 1.00 0.00 C ATOM 0 HA PRO A 13 2.711 -1.658 5.189 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.736 -3.024 6.527 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.272 -3.770 5.919 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.035 -3.987 4.866 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.658 -5.023 4.546 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.748 -3.072 2.757 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.251 -3.956 2.530 1.00 0.00 H new ATOM 172 N ASP A 14 5.459 -0.233 4.657 1.00 0.00 N ATOM 173 CA ASP A 14 6.345 0.915 4.990 1.00 0.00 C ATOM 174 C ASP A 14 5.658 2.264 4.730 1.00 0.00 C ATOM 175 O ASP A 14 6.293 3.290 4.883 1.00 0.00 O ATOM 176 CB ASP A 14 7.619 0.785 4.137 1.00 0.00 C ATOM 177 CG ASP A 14 8.290 -0.569 4.437 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.872 -1.531 3.810 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.176 -0.568 5.275 1.00 0.00 O ATOM 0 H ASP A 14 5.611 -0.621 3.726 1.00 0.00 H new ATOM 0 HA ASP A 14 6.586 0.890 6.053 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.371 0.856 3.078 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.305 1.602 4.359 1.00 0.00 H new ATOM 184 N CYS A 15 4.398 2.245 4.351 1.00 0.00 N ATOM 185 CA CYS A 15 3.703 3.545 4.090 1.00 0.00 C ATOM 186 C CYS A 15 3.106 4.093 5.393 1.00 0.00 C ATOM 187 O CYS A 15 3.018 3.412 6.396 1.00 0.00 O ATOM 188 CB CYS A 15 2.570 3.348 3.053 1.00 0.00 C ATOM 189 SG CYS A 15 1.760 4.896 2.576 1.00 0.00 S ATOM 0 H CYS A 15 3.834 1.406 4.214 1.00 0.00 H new ATOM 0 HA CYS A 15 4.432 4.254 3.697 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.980 2.871 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.825 2.667 3.464 1.00 0.00 H new