USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=1 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 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.336 -1.340 -0.456 1.00 0.00 N ATOM 16 CA PRO A 2 4.435 -2.292 -0.473 1.00 0.00 C ATOM 17 C PRO A 2 4.397 -3.195 0.761 1.00 0.00 C ATOM 18 O PRO A 2 5.185 -4.134 0.873 1.00 0.00 O ATOM 19 CB PRO A 2 5.691 -1.440 -0.549 1.00 0.00 C ATOM 20 CG PRO A 2 5.278 -0.047 -0.104 1.00 0.00 C ATOM 21 CD PRO A 2 3.759 0.012 -0.109 1.00 0.00 C ATOM 0 HA PRO A 2 4.385 -2.979 -1.318 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.474 -1.840 0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.091 -1.423 -1.563 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.665 0.166 0.892 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.692 0.706 -0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.371 0.310 0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.394 0.739 -0.834 1.00 0.00 H new ATOM 29 N ASP A 3 3.475 -2.880 1.658 1.00 0.00 N ATOM 30 CA ASP A 3 3.324 -3.650 2.882 1.00 0.00 C ATOM 31 C ASP A 3 2.448 -4.872 2.604 1.00 0.00 C ATOM 32 O ASP A 3 1.387 -4.754 1.991 1.00 0.00 O ATOM 33 CB ASP A 3 2.649 -2.822 3.976 1.00 0.00 C ATOM 34 CG ASP A 3 2.997 -3.235 5.407 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.094 -3.749 5.675 1.00 0.00 O ATOM 36 OD2 ASP A 3 2.075 -3.007 6.279 1.00 0.00 O ATOM 0 H ASP A 3 2.824 -2.101 1.562 1.00 0.00 H new ATOM 0 HA ASP A 3 4.317 -3.947 3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.922 -1.776 3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.569 -2.889 3.847 1.00 0.00 H new ATOM 42 N PRO A 4 2.934 -6.050 3.081 1.00 0.00 N ATOM 43 CA PRO A 4 2.206 -7.292 2.891 1.00 0.00 C ATOM 44 C PRO A 4 1.000 -7.370 3.829 1.00 0.00 C ATOM 45 O PRO A 4 -0.007 -7.998 3.503 1.00 0.00 O ATOM 46 CB PRO A 4 3.226 -8.389 3.143 1.00 0.00 C ATOM 47 CG PRO A 4 4.361 -7.734 3.916 1.00 0.00 C ATOM 48 CD PRO A 4 4.185 -6.227 3.812 1.00 0.00 C ATOM 0 HA PRO A 4 1.783 -7.382 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.786 -9.207 3.713 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.585 -8.811 2.205 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.345 -8.049 4.959 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.325 -8.035 3.507 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.136 -5.765 4.798 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.020 -5.766 3.285 1.00 0.00 H new ATOM 56 N ASN A 5 1.141 -6.724 4.977 1.00 0.00 N ATOM 57 CA ASN A 5 0.076 -6.712 5.965 1.00 0.00 C ATOM 58 C ASN A 5 -1.089 -5.868 5.443 1.00 0.00 C ATOM 59 O ASN A 5 -2.244 -6.284 5.519 1.00 0.00 O ATOM 60 CB ASN A 5 0.552 -6.097 7.282 1.00 0.00 C ATOM 61 CG ASN A 5 1.262 -7.138 8.149 1.00 0.00 C ATOM 62 OD1 ASN A 5 0.647 -7.971 8.793 1.00 0.00 O ATOM 63 ND2 ASN A 5 2.589 -7.046 8.128 1.00 0.00 N ATOM 0 H ASN A 5 1.977 -6.205 5.245 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.233 -7.743 6.140 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.229 -5.267 7.076 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.300 -5.687 7.825 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.154 -7.697 8.673 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.041 -6.324 7.567 1.00 0.00 H new ATOM 70 N ALA A 6 -0.745 -4.698 4.925 1.00 0.00 N ATOM 71 CA ALA A 6 -1.747 -3.793 4.390 1.00 0.00 C ATOM 72 C ALA A 6 -2.228 -4.313 3.034 1.00 0.00 C ATOM 73 O ALA A 6 -3.325 -3.977 2.590 1.00 0.00 O ATOM 74 CB ALA A 6 -1.163 -2.381 4.299 1.00 0.00 C ATOM 0 H ALA A 6 0.214 -4.356 4.865 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.613 -3.747 5.050 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.915 -1.702 3.897 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.865 -2.046 5.292 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.293 -2.389 3.642 1.00 0.00 H new ATOM 80 N PHE A 7 -1.384 -5.124 2.415 1.00 0.00 N ATOM 81 CA PHE A 7 -1.708 -5.694 1.118 1.00 0.00 C ATOM 82 C PHE A 7 -2.913 -6.632 1.218 1.00 0.00 C ATOM 83 O PHE A 7 -3.645 -6.813 0.246 1.00 0.00 O ATOM 84 CB PHE A 7 -0.488 -6.497 0.664 1.00 0.00 C ATOM 85 CG PHE A 7 -0.760 -7.427 -0.520 1.00 0.00 C ATOM 86 CD1 PHE A 7 -0.633 -6.964 -1.792 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.130 -8.718 -0.300 1.00 0.00 C ATOM 88 CE1 PHE A 7 -0.886 -7.827 -2.891 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.383 -9.581 -1.399 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.255 -9.118 -2.671 1.00 0.00 C ATOM 0 H PHE A 7 -0.476 -5.400 2.787 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.956 -4.900 0.414 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.309 -5.805 0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.124 -7.090 1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.340 -5.939 -1.967 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.231 -9.086 0.710 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.786 -7.459 -3.901 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.677 -10.605 -1.224 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.446 -9.775 -3.507 1.00 0.00 H new ATOM 100 N TYR A 8 -3.083 -7.202 2.401 1.00 0.00 N ATOM 101 CA TYR A 8 -4.186 -8.116 2.641 1.00 0.00 C ATOM 102 C TYR A 8 -5.506 -7.357 2.783 1.00 0.00 C ATOM 103 O TYR A 8 -6.574 -7.905 2.519 1.00 0.00 O ATOM 104 CB TYR A 8 -3.871 -8.821 3.962 1.00 0.00 C ATOM 105 CG TYR A 8 -4.517 -10.200 4.101 1.00 0.00 C ATOM 106 CD1 TYR A 8 -3.931 -11.300 3.508 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.686 -10.345 4.820 1.00 0.00 C ATOM 108 CE1 TYR A 8 -4.539 -12.598 3.639 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.295 -11.644 4.950 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.691 -12.707 4.354 1.00 0.00 C ATOM 111 OH TYR A 8 -6.265 -13.933 4.477 1.00 0.00 O ATOM 0 H TYR A 8 -2.474 -7.048 3.205 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.293 -8.814 1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.790 -8.926 4.057 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.204 -8.191 4.787 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.016 -11.187 2.946 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.144 -9.485 5.285 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.090 -13.466 3.180 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.211 -11.771 5.508 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.081 -13.860 5.015 1.00 0.00 H new ATOM 121 N GLY A 9 -5.390 -6.105 3.203 1.00 0.00 N ATOM 122 CA GLY A 9 -6.561 -5.264 3.384 1.00 0.00 C ATOM 123 C GLY A 9 -7.113 -4.795 2.036 1.00 0.00 C ATOM 124 O GLY A 9 -8.276 -4.407 1.940 1.00 0.00 O ATOM 0 H GLY A 9 -4.502 -5.653 3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.330 -5.817 3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.301 -4.400 3.995 1.00 0.00 H new ATOM 128 N LEU A 10 -6.253 -4.848 1.031 1.00 0.00 N ATOM 129 CA LEU A 10 -6.641 -4.434 -0.308 1.00 0.00 C ATOM 130 C LEU A 10 -7.830 -5.276 -0.774 1.00 0.00 C ATOM 131 O LEU A 10 -8.585 -4.859 -1.650 1.00 0.00 O ATOM 132 CB LEU A 10 -5.439 -4.487 -1.254 1.00 0.00 C ATOM 133 CG LEU A 10 -5.584 -3.711 -2.564 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.243 -3.112 -2.997 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.198 -4.588 -3.657 1.00 0.00 C ATOM 0 H LEU A 10 -5.289 -5.171 1.116 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.969 -3.395 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.567 -4.106 -0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.236 -5.531 -1.493 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.270 -2.881 -2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.373 -2.565 -3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.882 -2.432 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.517 -3.912 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.290 -4.011 -4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.558 -5.452 -3.833 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.185 -4.926 -3.341 1.00 0.00 H new ATOM 147 N MET A 11 -7.957 -6.448 -0.167 1.00 0.00 N ATOM 148 CA MET A 11 -9.041 -7.353 -0.509 1.00 0.00 C ATOM 149 C MET A 11 -10.372 -6.855 0.058 1.00 0.00 C ATOM 150 O MET A 11 -10.430 -5.788 0.668 1.00 0.00 O ATOM 151 CB MET A 11 -8.738 -8.746 0.048 1.00 0.00 C ATOM 152 CG MET A 11 -9.701 -9.787 -0.527 1.00 0.00 C ATOM 153 SD MET A 11 -8.822 -10.893 -1.619 1.00 0.00 S ATOM 154 CE MET A 11 -9.420 -10.309 -3.197 1.00 0.00 C ATOM 0 H MET A 11 -7.328 -6.791 0.559 1.00 0.00 H new ATOM 0 HA MET A 11 -9.124 -7.396 -1.595 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.712 -9.023 -0.193 1.00 0.00 H new ATOM 0 HB3 MET A 11 -8.818 -8.732 1.135 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.164 -10.353 0.282 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.505 -9.290 -1.069 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.968 -10.895 -3.997 1.00 0.00 H new ATOM 0 HE2 MET A 11 -10.504 -10.415 -3.237 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.154 -9.259 -3.321 1.00 0.00 H new