USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 5 ASN : amide:sc= -0.124 K(o=-0.12,f=-0.65) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -144:sc= -0.43 (180deg=-2.38!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.767 -1.251 -0.775 1.00 0.00 N ATOM 16 CA PRO A 2 3.936 -2.656 -1.099 1.00 0.00 C ATOM 17 C PRO A 2 4.109 -3.494 0.168 1.00 0.00 C ATOM 18 O PRO A 2 4.965 -4.376 0.222 1.00 0.00 O ATOM 19 CB PRO A 2 5.150 -2.705 -2.014 1.00 0.00 C ATOM 20 CG PRO A 2 5.890 -1.395 -1.796 1.00 0.00 C ATOM 21 CD PRO A 2 4.960 -0.454 -1.049 1.00 0.00 C ATOM 0 HA PRO A 2 3.063 -3.082 -1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.786 -3.557 -1.774 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.849 -2.815 -3.056 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.803 -1.563 -1.225 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.187 -0.961 -2.751 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.417 -0.095 -0.127 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.720 0.424 -1.648 1.00 0.00 H new ATOM 29 N ASP A 3 3.282 -3.190 1.157 1.00 0.00 N ATOM 30 CA ASP A 3 3.331 -3.905 2.421 1.00 0.00 C ATOM 31 C ASP A 3 2.399 -5.117 2.355 1.00 0.00 C ATOM 32 O ASP A 3 1.334 -5.051 1.744 1.00 0.00 O ATOM 33 CB ASP A 3 2.869 -3.015 3.576 1.00 0.00 C ATOM 34 CG ASP A 3 3.918 -2.029 4.094 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.871 -2.416 4.787 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.726 -0.800 3.755 1.00 0.00 O ATOM 0 H ASP A 3 2.574 -2.458 1.109 1.00 0.00 H new ATOM 0 HA ASP A 3 4.362 -4.213 2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.993 -2.453 3.253 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.553 -3.652 4.402 1.00 0.00 H new ATOM 42 N PRO A 4 2.847 -6.222 3.008 1.00 0.00 N ATOM 43 CA PRO A 4 2.065 -7.447 3.029 1.00 0.00 C ATOM 44 C PRO A 4 0.875 -7.322 3.983 1.00 0.00 C ATOM 45 O PRO A 4 -0.152 -7.969 3.789 1.00 0.00 O ATOM 46 CB PRO A 4 3.044 -8.533 3.442 1.00 0.00 C ATOM 47 CG PRO A 4 4.219 -7.813 4.085 1.00 0.00 C ATOM 48 CD PRO A 4 4.104 -6.336 3.742 1.00 0.00 C ATOM 0 HA PRO A 4 1.620 -7.677 2.061 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.582 -9.229 4.142 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.368 -9.116 2.579 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.210 -7.956 5.166 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.162 -8.218 3.718 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.094 -5.720 4.641 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.947 -6.003 3.137 1.00 0.00 H new ATOM 56 N ASN A 5 1.053 -6.483 4.994 1.00 0.00 N ATOM 57 CA ASN A 5 0.008 -6.264 5.979 1.00 0.00 C ATOM 58 C ASN A 5 -1.142 -5.489 5.332 1.00 0.00 C ATOM 59 O ASN A 5 -2.306 -5.853 5.486 1.00 0.00 O ATOM 60 CB ASN A 5 0.527 -5.443 7.160 1.00 0.00 C ATOM 61 CG ASN A 5 0.041 -6.024 8.489 1.00 0.00 C ATOM 62 OD1 ASN A 5 0.019 -7.227 8.698 1.00 0.00 O ATOM 63 ND2 ASN A 5 -0.346 -5.108 9.371 1.00 0.00 N ATOM 0 H ASN A 5 1.906 -5.947 5.152 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.327 -7.237 6.337 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.617 -5.425 7.144 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.190 -4.411 7.066 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.688 -5.395 10.288 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.301 -4.118 9.131 1.00 0.00 H new ATOM 70 N ALA A 6 -0.774 -4.433 4.620 1.00 0.00 N ATOM 71 CA ALA A 6 -1.760 -3.602 3.949 1.00 0.00 C ATOM 72 C ALA A 6 -2.272 -4.331 2.705 1.00 0.00 C ATOM 73 O ALA A 6 -3.364 -4.042 2.217 1.00 0.00 O ATOM 74 CB ALA A 6 -1.141 -2.243 3.617 1.00 0.00 C ATOM 0 H ALA A 6 0.193 -4.134 4.493 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.616 -3.419 4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.880 -1.620 3.114 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.820 -1.755 4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.281 -2.385 2.963 1.00 0.00 H new ATOM 80 N PHE A 7 -1.458 -5.260 2.227 1.00 0.00 N ATOM 81 CA PHE A 7 -1.815 -6.032 1.048 1.00 0.00 C ATOM 82 C PHE A 7 -3.037 -6.913 1.319 1.00 0.00 C ATOM 83 O PHE A 7 -3.783 -7.245 0.399 1.00 0.00 O ATOM 84 CB PHE A 7 -0.619 -6.928 0.720 1.00 0.00 C ATOM 85 CG PHE A 7 -0.922 -8.021 -0.306 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.005 -7.708 -1.628 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.109 -9.305 0.103 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.286 -8.723 -2.580 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.390 -10.319 -0.850 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.472 -10.007 -2.171 1.00 0.00 C ATOM 0 H PHE A 7 -0.553 -5.496 2.634 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.059 -5.361 0.224 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.194 -6.307 0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.265 -7.395 1.639 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.857 -6.689 -1.952 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.044 -9.553 1.152 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.352 -8.476 -3.629 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.539 -11.338 -0.526 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.685 -10.779 -2.896 1.00 0.00 H new ATOM 100 N TYR A 8 -3.203 -7.267 2.584 1.00 0.00 N ATOM 101 CA TYR A 8 -4.321 -8.102 2.988 1.00 0.00 C ATOM 102 C TYR A 8 -5.625 -7.302 3.008 1.00 0.00 C ATOM 103 O TYR A 8 -6.706 -7.866 2.848 1.00 0.00 O ATOM 104 CB TYR A 8 -4.004 -8.575 4.408 1.00 0.00 C ATOM 105 CG TYR A 8 -4.456 -10.006 4.704 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.798 -10.288 4.859 1.00 0.00 C ATOM 107 CD2 TYR A 8 -3.522 -11.015 4.815 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.223 -11.635 5.137 1.00 0.00 C ATOM 109 CE2 TYR A 8 -3.947 -12.363 5.093 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.277 -12.606 5.241 1.00 0.00 C ATOM 111 OH TYR A 8 -5.679 -13.879 5.503 1.00 0.00 O ATOM 0 H TYR A 8 -2.581 -6.991 3.344 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.452 -8.930 2.291 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.929 -8.504 4.572 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.480 -7.900 5.119 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.529 -9.498 4.772 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.472 -10.794 4.693 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.270 -11.869 5.260 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.226 -13.162 5.182 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.896 -14.466 5.549 1.00 0.00 H new ATOM 121 N GLY A 9 -5.479 -6.000 3.206 1.00 0.00 N ATOM 122 CA GLY A 9 -6.632 -5.117 3.249 1.00 0.00 C ATOM 123 C GLY A 9 -7.189 -4.873 1.845 1.00 0.00 C ATOM 124 O GLY A 9 -8.347 -4.488 1.691 1.00 0.00 O ATOM 0 H GLY A 9 -4.580 -5.536 3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.406 -5.554 3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.350 -4.167 3.702 1.00 0.00 H new ATOM 128 N LEU A 10 -6.338 -5.107 0.857 1.00 0.00 N ATOM 129 CA LEU A 10 -6.731 -4.918 -0.529 1.00 0.00 C ATOM 130 C LEU A 10 -7.957 -5.782 -0.830 1.00 0.00 C ATOM 131 O LEU A 10 -8.666 -5.541 -1.805 1.00 0.00 O ATOM 132 CB LEU A 10 -5.547 -5.183 -1.462 1.00 0.00 C ATOM 133 CG LEU A 10 -5.742 -4.775 -2.924 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.417 -4.333 -3.550 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.407 -5.898 -3.723 1.00 0.00 C ATOM 0 H LEU A 10 -5.378 -5.426 0.989 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.021 -3.882 -0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.677 -4.656 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.316 -6.248 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.415 -3.918 -2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.583 -4.048 -4.589 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.021 -3.480 -2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.703 -5.155 -3.509 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.534 -5.582 -4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.780 -6.789 -3.690 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.382 -6.124 -3.291 1.00 0.00 H new ATOM 147 N MET A 11 -8.169 -6.770 0.026 1.00 0.00 N ATOM 148 CA MET A 11 -9.297 -7.672 -0.136 1.00 0.00 C ATOM 149 C MET A 11 -10.530 -7.144 0.600 1.00 0.00 C ATOM 150 O MET A 11 -11.468 -6.653 -0.027 1.00 0.00 O ATOM 151 CB MET A 11 -8.929 -9.053 0.410 1.00 0.00 C ATOM 152 CG MET A 11 -9.649 -10.158 -0.365 1.00 0.00 C ATOM 153 SD MET A 11 -8.544 -11.533 -0.637 1.00 0.00 S ATOM 154 CE MET A 11 -7.213 -10.698 -1.484 1.00 0.00 C ATOM 0 H MET A 11 -7.579 -6.966 0.834 1.00 0.00 H new ATOM 0 HA MET A 11 -9.533 -7.743 -1.198 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.851 -9.199 0.342 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.193 -9.113 1.466 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.526 -10.490 0.190 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.004 -9.771 -1.320 1.00 0.00 H new ATOM 0 HE1 MET A 11 -6.796 -11.357 -2.246 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.594 -9.792 -1.956 1.00 0.00 H new ATOM 0 HE3 MET A 11 -6.435 -10.434 -0.768 1.00 0.00 H new