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=-0.95) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -124:sc= 0 (180deg=-0.0701) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.876 -1.344 -0.665 1.00 0.00 N ATOM 16 CA PRO A 2 4.047 -2.745 -1.009 1.00 0.00 C ATOM 17 C PRO A 2 4.185 -3.605 0.249 1.00 0.00 C ATOM 18 O PRO A 2 5.007 -4.520 0.294 1.00 0.00 O ATOM 19 CB PRO A 2 5.281 -2.786 -1.894 1.00 0.00 C ATOM 20 CG PRO A 2 6.022 -1.484 -1.636 1.00 0.00 C ATOM 21 CD PRO A 2 5.078 -0.550 -0.897 1.00 0.00 C ATOM 0 HA PRO A 2 3.185 -3.158 -1.533 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.906 -3.646 -1.653 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.005 -2.877 -2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.919 -1.666 -1.045 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.345 -1.036 -2.576 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.514 -0.208 0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.857 0.339 -1.488 1.00 0.00 H new ATOM 29 N ASP A 3 3.368 -3.283 1.241 1.00 0.00 N ATOM 30 CA ASP A 3 3.389 -4.014 2.496 1.00 0.00 C ATOM 31 C ASP A 3 2.428 -5.202 2.406 1.00 0.00 C ATOM 32 O ASP A 3 1.374 -5.105 1.780 1.00 0.00 O ATOM 33 CB ASP A 3 2.936 -3.128 3.659 1.00 0.00 C ATOM 34 CG ASP A 3 3.632 -3.405 4.992 1.00 0.00 C ATOM 35 OD1 ASP A 3 3.017 -3.922 5.937 1.00 0.00 O ATOM 36 OD2 ASP A 3 4.875 -3.062 5.041 1.00 0.00 O ATOM 0 H ASP A 3 2.687 -2.525 1.201 1.00 0.00 H new ATOM 0 HA ASP A 3 4.411 -4.347 2.674 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.104 -2.086 3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.862 -3.253 3.794 1.00 0.00 H new ATOM 42 N PRO A 4 2.838 -6.323 3.057 1.00 0.00 N ATOM 43 CA PRO A 4 2.026 -7.528 3.055 1.00 0.00 C ATOM 44 C PRO A 4 0.826 -7.382 3.992 1.00 0.00 C ATOM 45 O PRO A 4 -0.212 -8.007 3.779 1.00 0.00 O ATOM 46 CB PRO A 4 2.974 -8.641 3.473 1.00 0.00 C ATOM 47 CG PRO A 4 4.155 -7.955 4.140 1.00 0.00 C ATOM 48 CD PRO A 4 4.081 -6.473 3.809 1.00 0.00 C ATOM 0 HA PRO A 4 1.589 -7.740 2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.486 -9.333 4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.297 -9.223 2.610 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.125 -8.107 5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.094 -8.379 3.784 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.072 -5.865 4.714 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.941 -6.155 3.220 1.00 0.00 H new ATOM 56 N ASN A 5 1.007 -6.551 5.009 1.00 0.00 N ATOM 57 CA ASN A 5 -0.048 -6.314 5.979 1.00 0.00 C ATOM 58 C ASN A 5 -1.169 -5.508 5.320 1.00 0.00 C ATOM 59 O ASN A 5 -2.344 -5.847 5.453 1.00 0.00 O ATOM 60 CB ASN A 5 0.471 -5.512 7.173 1.00 0.00 C ATOM 61 CG ASN A 5 -0.621 -5.330 8.229 1.00 0.00 C ATOM 62 OD1 ASN A 5 -1.551 -4.557 8.070 1.00 0.00 O ATOM 63 ND2 ASN A 5 -0.456 -6.083 9.313 1.00 0.00 N ATOM 0 H ASN A 5 1.869 -6.034 5.182 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.411 -7.282 6.325 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.327 -6.023 7.614 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.821 -4.537 6.836 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.131 -6.034 10.076 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.346 -6.710 9.381 1.00 0.00 H new ATOM 70 N ALA A 6 -0.767 -4.455 4.622 1.00 0.00 N ATOM 71 CA ALA A 6 -1.723 -3.599 3.942 1.00 0.00 C ATOM 72 C ALA A 6 -2.231 -4.305 2.684 1.00 0.00 C ATOM 73 O ALA A 6 -3.309 -3.992 2.184 1.00 0.00 O ATOM 74 CB ALA A 6 -1.069 -2.251 3.630 1.00 0.00 C ATOM 0 H ALA A 6 0.208 -4.176 4.513 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.585 -3.404 4.580 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.786 -1.608 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.753 -1.776 4.559 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.201 -2.407 2.989 1.00 0.00 H new ATOM 80 N PHE A 7 -1.430 -5.248 2.210 1.00 0.00 N ATOM 81 CA PHE A 7 -1.785 -6.003 1.020 1.00 0.00 C ATOM 82 C PHE A 7 -3.032 -6.855 1.263 1.00 0.00 C ATOM 83 O PHE A 7 -3.771 -7.160 0.330 1.00 0.00 O ATOM 84 CB PHE A 7 -0.605 -6.925 0.706 1.00 0.00 C ATOM 85 CG PHE A 7 -0.916 -8.003 -0.333 1.00 0.00 C ATOM 86 CD1 PHE A 7 -0.940 -7.686 -1.656 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.170 -9.278 0.065 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.230 -8.686 -2.620 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.459 -10.279 -0.900 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.483 -9.962 -2.222 1.00 0.00 C ATOM 0 H PHE A 7 -0.536 -5.507 2.628 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.998 -5.321 0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.229 -6.321 0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.279 -7.407 1.628 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.738 -6.673 -1.972 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.152 -9.530 1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.250 -8.434 -3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.660 -11.292 -0.584 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.703 -10.723 -2.956 1.00 0.00 H new ATOM 100 N TYR A 8 -3.226 -7.216 2.523 1.00 0.00 N ATOM 101 CA TYR A 8 -4.370 -8.028 2.901 1.00 0.00 C ATOM 102 C TYR A 8 -5.655 -7.196 2.909 1.00 0.00 C ATOM 103 O TYR A 8 -6.747 -7.731 2.727 1.00 0.00 O ATOM 104 CB TYR A 8 -4.088 -8.520 4.321 1.00 0.00 C ATOM 105 CG TYR A 8 -5.239 -9.311 4.947 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.805 -10.367 4.259 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.712 -8.969 6.197 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.888 -11.110 4.848 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.795 -9.713 6.785 1.00 0.00 C ATOM 110 CZ TYR A 8 -7.330 -10.748 6.082 1.00 0.00 C ATOM 111 OH TYR A 8 -8.353 -11.451 6.638 1.00 0.00 O ATOM 0 H TYR A 8 -2.610 -6.961 3.295 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.509 -8.846 2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.196 -9.146 4.307 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.865 -7.661 4.954 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.435 -10.635 3.280 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.270 -8.143 6.734 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.340 -11.937 4.321 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.175 -9.455 7.763 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.562 -11.081 7.521 1.00 0.00 H new ATOM 121 N GLY A 9 -5.480 -5.899 3.120 1.00 0.00 N ATOM 122 CA GLY A 9 -6.611 -4.988 3.154 1.00 0.00 C ATOM 123 C GLY A 9 -7.140 -4.718 1.744 1.00 0.00 C ATOM 124 O GLY A 9 -8.284 -4.300 1.575 1.00 0.00 O ATOM 0 H GLY A 9 -4.572 -5.458 3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.405 -5.411 3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.312 -4.049 3.620 1.00 0.00 H new ATOM 128 N LEU A 10 -6.282 -4.968 0.766 1.00 0.00 N ATOM 129 CA LEU A 10 -6.649 -4.758 -0.624 1.00 0.00 C ATOM 130 C LEU A 10 -7.865 -5.623 -0.962 1.00 0.00 C ATOM 131 O LEU A 10 -8.600 -5.325 -1.902 1.00 0.00 O ATOM 132 CB LEU A 10 -5.446 -5.003 -1.538 1.00 0.00 C ATOM 133 CG LEU A 10 -5.556 -4.440 -2.956 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.200 -3.931 -3.451 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.164 -5.470 -3.910 1.00 0.00 C ATOM 0 H LEU A 10 -5.333 -5.314 0.909 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.940 -3.721 -0.789 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.562 -4.574 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.280 -6.078 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.232 -3.585 -2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.306 -3.536 -4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.844 -3.142 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.483 -4.752 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.231 -5.044 -4.911 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.534 -6.359 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.161 -5.742 -3.564 1.00 0.00 H new ATOM 147 N MET A 11 -8.037 -6.677 -0.179 1.00 0.00 N ATOM 148 CA MET A 11 -9.151 -7.587 -0.384 1.00 0.00 C ATOM 149 C MET A 11 -10.388 -7.122 0.387 1.00 0.00 C ATOM 150 O MET A 11 -10.407 -7.154 1.616 1.00 0.00 O ATOM 151 CB MET A 11 -8.757 -8.990 0.082 1.00 0.00 C ATOM 152 CG MET A 11 -9.054 -10.030 -1.000 1.00 0.00 C ATOM 153 SD MET A 11 -10.784 -9.978 -1.439 1.00 0.00 S ATOM 154 CE MET A 11 -11.480 -10.881 -0.066 1.00 0.00 C ATOM 0 H MET A 11 -7.424 -6.921 0.599 1.00 0.00 H new ATOM 0 HA MET A 11 -9.392 -7.602 -1.447 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.696 -9.010 0.330 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.301 -9.241 0.992 1.00 0.00 H new ATOM 0 HG2 MET A 11 -8.441 -9.836 -1.880 1.00 0.00 H new ATOM 0 HG3 MET A 11 -8.791 -11.025 -0.641 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.059 -11.725 -0.441 1.00 0.00 H new ATOM 0 HE2 MET A 11 -10.677 -11.248 0.573 1.00 0.00 H new ATOM 0 HE3 MET A 11 -12.130 -10.223 0.511 1.00 0.00 H new