USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 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 Set 1.1: A 1 CYS N :NH3+ -150:sc= 0.116 (180deg=0.00547) USER MOD Set 1.2: A 9 HIS : no HD1:sc= -0.0291 X(o=0.087,f=0.12) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 22:sc= 0.0908 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.322 17.029 -9.690 1.00 0.00 N ATOM 2 CA CYS A 1 5.026 18.244 -10.148 1.00 0.00 C ATOM 3 C CYS A 1 5.972 17.920 -11.329 1.00 0.00 C ATOM 4 O CYS A 1 6.856 17.063 -11.217 1.00 0.00 O ATOM 5 CB CYS A 1 5.794 18.903 -8.983 1.00 0.00 C ATOM 6 SG CYS A 1 7.085 17.820 -8.332 1.00 0.00 S ATOM 0 H1 CYS A 1 3.392 17.291 -9.305 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.195 16.379 -10.492 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.883 16.561 -8.950 1.00 0.00 H new ATOM 0 HA CYS A 1 4.281 18.956 -10.503 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.241 19.837 -9.324 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.096 19.157 -8.185 1.00 0.00 H new ATOM 13 N ALA A 2 5.820 18.660 -12.443 1.00 0.00 N ATOM 14 CA ALA A 2 6.802 18.635 -13.566 1.00 0.00 C ATOM 15 C ALA A 2 8.117 19.475 -13.389 1.00 0.00 C ATOM 16 O ALA A 2 8.920 19.528 -14.326 1.00 0.00 O ATOM 17 CB ALA A 2 6.038 19.060 -14.836 1.00 0.00 C ATOM 0 H ALA A 2 5.030 19.286 -12.598 1.00 0.00 H new ATOM 0 HA ALA A 2 7.191 17.618 -13.617 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.718 19.057 -15.688 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.222 18.361 -15.021 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.633 20.063 -14.699 1.00 0.00 H new ATOM 23 N ASN A 3 8.370 20.088 -12.211 1.00 0.00 N ATOM 24 CA ASN A 3 9.596 20.892 -11.941 1.00 0.00 C ATOM 25 C ASN A 3 10.836 19.991 -11.604 1.00 0.00 C ATOM 26 O ASN A 3 10.651 18.906 -11.040 1.00 0.00 O ATOM 27 CB ASN A 3 9.328 21.877 -10.767 1.00 0.00 C ATOM 28 CG ASN A 3 8.332 23.017 -11.070 1.00 0.00 C ATOM 29 OD1 ASN A 3 8.653 23.975 -11.772 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.115 22.936 -10.552 1.00 0.00 N ATOM 0 H ASN A 3 7.733 20.043 -11.416 1.00 0.00 H new ATOM 0 HA ASN A 3 9.832 21.446 -12.850 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.954 21.308 -9.916 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.277 22.318 -10.462 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.433 23.673 -10.734 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.860 22.137 -9.971 1.00 0.00 H new ATOM 37 N PRO A 4 12.111 20.390 -11.893 1.00 0.00 N ATOM 38 CA PRO A 4 13.313 19.551 -11.654 1.00 0.00 C ATOM 39 C PRO A 4 13.671 19.253 -10.163 1.00 0.00 C ATOM 40 O PRO A 4 13.858 18.080 -9.827 1.00 0.00 O ATOM 41 CB PRO A 4 14.372 20.322 -12.457 1.00 0.00 C ATOM 42 CG PRO A 4 13.950 21.784 -12.422 1.00 0.00 C ATOM 43 CD PRO A 4 12.463 21.634 -12.609 1.00 0.00 C ATOM 0 HA PRO A 4 13.184 18.517 -11.974 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.362 20.192 -12.021 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.425 19.957 -13.483 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.204 22.268 -11.479 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.413 22.370 -13.216 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.926 22.490 -12.201 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.203 21.569 -13.665 1.00 0.00 H new ATOM 51 N ALA A 5 13.735 20.278 -9.286 1.00 0.00 N ATOM 52 CA ALA A 5 13.945 20.085 -7.828 1.00 0.00 C ATOM 53 C ALA A 5 12.590 20.181 -7.061 1.00 0.00 C ATOM 54 O ALA A 5 12.292 21.198 -6.424 1.00 0.00 O ATOM 55 CB ALA A 5 14.991 21.117 -7.359 1.00 0.00 C ATOM 0 H ALA A 5 13.644 21.256 -9.562 1.00 0.00 H new ATOM 0 HA ALA A 5 14.329 19.088 -7.613 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.165 20.998 -6.290 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.925 20.959 -7.899 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.623 22.124 -7.557 1.00 0.00 H new ATOM 61 N CYS A 6 11.774 19.106 -7.122 1.00 0.00 N ATOM 62 CA CYS A 6 10.494 19.007 -6.363 1.00 0.00 C ATOM 63 C CYS A 6 10.221 17.556 -5.865 1.00 0.00 C ATOM 64 O CYS A 6 10.066 17.362 -4.655 1.00 0.00 O ATOM 65 CB CYS A 6 9.312 19.626 -7.147 1.00 0.00 C ATOM 66 SG CYS A 6 8.874 18.672 -8.613 1.00 0.00 S ATOM 0 H CYS A 6 11.976 18.285 -7.692 1.00 0.00 H new ATOM 0 HA CYS A 6 10.599 19.610 -5.461 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.444 19.697 -6.492 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.571 20.642 -7.444 1.00 0.00 H new ATOM 71 N GLY A 7 10.157 16.552 -6.764 1.00 0.00 N ATOM 72 CA GLY A 7 9.915 15.146 -6.382 1.00 0.00 C ATOM 73 C GLY A 7 9.930 14.169 -7.583 1.00 0.00 C ATOM 74 O GLY A 7 10.131 14.555 -8.741 1.00 0.00 O ATOM 0 H GLY A 7 10.271 16.692 -7.768 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.674 14.837 -5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.951 15.075 -5.878 1.00 0.00 H new ATOM 78 N ARG A 8 9.707 12.876 -7.280 1.00 0.00 N ATOM 79 CA ARG A 8 9.707 11.790 -8.301 1.00 0.00 C ATOM 80 C ARG A 8 8.262 11.623 -8.850 1.00 0.00 C ATOM 81 O ARG A 8 7.406 10.999 -8.214 1.00 0.00 O ATOM 82 CB ARG A 8 10.256 10.465 -7.704 1.00 0.00 C ATOM 83 CG ARG A 8 11.768 10.469 -7.369 1.00 0.00 C ATOM 84 CD ARG A 8 12.303 9.147 -6.782 1.00 0.00 C ATOM 85 NE ARG A 8 12.357 8.052 -7.783 1.00 0.00 N ATOM 86 CZ ARG A 8 12.756 6.793 -7.516 1.00 0.00 C ATOM 87 NH1 ARG A 8 13.156 6.378 -6.314 1.00 0.00 N ATOM 88 NH2 ARG A 8 12.751 5.918 -8.504 1.00 0.00 N ATOM 0 H ARG A 8 9.523 12.548 -6.332 1.00 0.00 H new ATOM 0 HA ARG A 8 10.369 12.057 -9.125 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.699 10.237 -6.795 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.059 9.658 -8.410 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.326 10.700 -8.276 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.967 11.272 -6.659 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.301 9.312 -6.377 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.669 8.841 -5.950 1.00 0.00 H new ATOM 0 HE ARG A 8 12.073 8.268 -8.739 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.172 7.029 -5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.446 5.409 -6.179 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.451 6.203 -9.436 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.047 4.957 -8.335 1.00 0.00 H new ATOM 102 N HIS A 9 8.005 12.240 -10.018 1.00 0.00 N ATOM 103 CA HIS A 9 6.641 12.345 -10.607 1.00 0.00 C ATOM 104 C HIS A 9 6.719 12.169 -12.152 1.00 0.00 C ATOM 105 O HIS A 9 6.235 11.153 -12.661 1.00 0.00 O ATOM 106 CB HIS A 9 5.920 13.663 -10.184 1.00 0.00 C ATOM 107 CG HIS A 9 5.508 13.759 -8.712 1.00 0.00 C ATOM 108 ND1 HIS A 9 4.414 13.111 -8.154 1.00 0.00 N ATOM 109 CD2 HIS A 9 6.178 14.509 -7.726 1.00 0.00 C ATOM 110 CE1 HIS A 9 4.527 13.528 -6.854 1.00 0.00 C ATOM 111 NE2 HIS A 9 5.550 14.368 -6.501 1.00 0.00 N ATOM 0 H HIS A 9 8.729 12.681 -10.585 1.00 0.00 H new ATOM 0 HA HIS A 9 6.026 11.538 -10.209 1.00 0.00 H new ATOM 0 HB2 HIS A 9 6.576 14.503 -10.413 1.00 0.00 H new ATOM 0 HB3 HIS A 9 5.028 13.779 -10.799 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.058 15.110 -7.901 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.815 13.197 -6.113 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.782 14.774 -5.594 1.00 0.00 H new ATOM 120 N TYR A 10 7.303 13.141 -12.887 1.00 0.00 N ATOM 121 CA TYR A 10 7.343 13.136 -14.375 1.00 0.00 C ATOM 122 C TYR A 10 8.805 12.864 -14.823 1.00 0.00 C ATOM 123 O TYR A 10 9.696 13.696 -14.611 1.00 0.00 O ATOM 124 CB TYR A 10 6.816 14.487 -14.943 1.00 0.00 C ATOM 125 CG TYR A 10 5.296 14.712 -14.814 1.00 0.00 C ATOM 126 CD1 TYR A 10 4.760 15.271 -13.649 1.00 0.00 C ATOM 127 CD2 TYR A 10 4.435 14.359 -15.860 1.00 0.00 C ATOM 128 CE1 TYR A 10 3.388 15.478 -13.531 1.00 0.00 C ATOM 129 CE2 TYR A 10 3.062 14.567 -15.742 1.00 0.00 C ATOM 130 CZ TYR A 10 2.539 15.128 -14.578 1.00 0.00 C ATOM 131 OH TYR A 10 1.187 15.332 -14.463 1.00 0.00 O ATOM 0 H TYR A 10 7.761 13.952 -12.471 1.00 0.00 H new ATOM 0 HA TYR A 10 6.694 12.352 -14.765 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.331 15.301 -14.433 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.087 14.549 -15.997 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.415 15.544 -12.835 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.837 13.923 -16.763 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.982 15.910 -12.628 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.403 14.293 -16.553 1.00 0.00 H new ATOM 0 HH TYR A 10 0.740 15.034 -15.283 1.00 0.00 H new ATOM 141 N SER A 11 9.033 11.693 -15.448 1.00 0.00 N ATOM 142 CA SER A 11 10.379 11.274 -15.925 1.00 0.00 C ATOM 143 C SER A 11 10.647 11.784 -17.368 1.00 0.00 C ATOM 144 O SER A 11 9.926 11.472 -18.318 1.00 0.00 O ATOM 145 CB SER A 11 10.526 9.738 -15.812 1.00 0.00 C ATOM 146 OG SER A 11 9.586 9.033 -16.620 1.00 0.00 O ATOM 0 H SER A 11 8.300 11.010 -15.639 1.00 0.00 H new ATOM 0 HA SER A 11 11.137 11.730 -15.288 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.536 9.452 -16.104 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.399 9.441 -14.771 1.00 0.00 H new ATOM 0 HG SER A 11 9.270 9.618 -17.340 1.00 0.00 H new