USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 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 1 CYS N :NH3+ -148:sc= 0.148 (180deg=0.00703) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= 0.00156 X(o=0.0016,f=-0.044) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.327 15.719 -10.545 1.00 0.00 N ATOM 2 CA CYS A 1 5.574 17.176 -10.481 1.00 0.00 C ATOM 3 C CYS A 1 6.197 17.721 -11.794 1.00 0.00 C ATOM 4 O CYS A 1 6.989 17.050 -12.467 1.00 0.00 O ATOM 5 CB CYS A 1 6.442 17.511 -9.252 1.00 0.00 C ATOM 6 SG CYS A 1 8.072 16.741 -9.356 1.00 0.00 S ATOM 0 H1 CYS A 1 4.489 15.484 -9.975 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.164 15.438 -11.533 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.154 15.210 -10.172 1.00 0.00 H new ATOM 0 HA CYS A 1 4.613 17.678 -10.370 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.555 18.592 -9.170 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.937 17.173 -8.347 1.00 0.00 H new ATOM 13 N ALA A 2 5.846 18.978 -12.125 1.00 0.00 N ATOM 14 CA ALA A 2 6.367 19.683 -13.329 1.00 0.00 C ATOM 15 C ALA A 2 7.862 20.121 -13.250 1.00 0.00 C ATOM 16 O ALA A 2 8.617 19.832 -14.183 1.00 0.00 O ATOM 17 CB ALA A 2 5.443 20.876 -13.645 1.00 0.00 C ATOM 0 H ALA A 2 5.196 19.538 -11.573 1.00 0.00 H new ATOM 0 HA ALA A 2 6.355 18.959 -14.144 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.814 21.401 -14.525 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.433 20.513 -13.838 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.427 21.559 -12.796 1.00 0.00 H new ATOM 23 N ASN A 3 8.287 20.797 -12.161 1.00 0.00 N ATOM 24 CA ASN A 3 9.695 21.254 -11.980 1.00 0.00 C ATOM 25 C ASN A 3 10.662 20.080 -11.582 1.00 0.00 C ATOM 26 O ASN A 3 10.218 19.162 -10.882 1.00 0.00 O ATOM 27 CB ASN A 3 9.754 22.379 -10.908 1.00 0.00 C ATOM 28 CG ASN A 3 9.138 23.728 -11.336 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.719 24.473 -12.124 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.962 24.067 -10.829 1.00 0.00 N ATOM 0 H ASN A 3 7.674 21.043 -11.384 1.00 0.00 H new ATOM 0 HA ASN A 3 10.036 21.640 -12.941 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.241 22.032 -10.011 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.796 22.544 -10.635 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.530 24.953 -11.091 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.489 23.442 -10.176 1.00 0.00 H new ATOM 37 N PRO A 4 11.974 20.063 -11.970 1.00 0.00 N ATOM 38 CA PRO A 4 12.905 18.940 -11.661 1.00 0.00 C ATOM 39 C PRO A 4 13.299 18.727 -10.165 1.00 0.00 C ATOM 40 O PRO A 4 13.306 17.576 -9.719 1.00 0.00 O ATOM 41 CB PRO A 4 14.106 19.228 -12.587 1.00 0.00 C ATOM 42 CG PRO A 4 14.071 20.735 -12.842 1.00 0.00 C ATOM 43 CD PRO A 4 12.601 21.104 -12.810 1.00 0.00 C ATOM 0 HA PRO A 4 12.420 17.981 -11.841 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.044 18.931 -12.118 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.025 18.670 -13.520 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.631 21.277 -12.080 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.519 20.983 -13.804 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.451 22.098 -12.388 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.173 21.115 -13.812 1.00 0.00 H new ATOM 51 N ALA A 5 13.610 19.799 -9.404 1.00 0.00 N ATOM 52 CA ALA A 5 13.935 19.701 -7.958 1.00 0.00 C ATOM 53 C ALA A 5 12.641 19.826 -7.096 1.00 0.00 C ATOM 54 O ALA A 5 12.306 20.912 -6.608 1.00 0.00 O ATOM 55 CB ALA A 5 14.987 20.781 -7.630 1.00 0.00 C ATOM 0 H ALA A 5 13.644 20.751 -9.768 1.00 0.00 H new ATOM 0 HA ALA A 5 14.358 18.725 -7.718 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.243 20.730 -6.572 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.882 20.611 -8.229 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.580 21.766 -7.858 1.00 0.00 H new ATOM 61 N CYS A 6 11.908 18.704 -6.922 1.00 0.00 N ATOM 62 CA CYS A 6 10.610 18.687 -6.193 1.00 0.00 C ATOM 63 C CYS A 6 10.784 18.522 -4.654 1.00 0.00 C ATOM 64 O CYS A 6 10.439 19.450 -3.916 1.00 0.00 O ATOM 65 CB CYS A 6 9.681 17.626 -6.824 1.00 0.00 C ATOM 66 SG CYS A 6 9.435 17.979 -8.576 1.00 0.00 S ATOM 0 H CYS A 6 12.191 17.791 -7.277 1.00 0.00 H new ATOM 0 HA CYS A 6 10.134 19.661 -6.305 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.115 16.633 -6.703 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.721 17.619 -6.308 1.00 0.00 H new ATOM 71 N GLY A 7 11.307 17.375 -4.175 1.00 0.00 N ATOM 72 CA GLY A 7 11.494 17.130 -2.730 1.00 0.00 C ATOM 73 C GLY A 7 12.199 15.791 -2.409 1.00 0.00 C ATOM 74 O GLY A 7 12.590 15.023 -3.297 1.00 0.00 O ATOM 0 H GLY A 7 11.608 16.602 -4.769 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.077 17.947 -2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.521 17.144 -2.240 1.00 0.00 H new ATOM 78 N ARG A 8 12.354 15.523 -1.099 1.00 0.00 N ATOM 79 CA ARG A 8 13.016 14.290 -0.591 1.00 0.00 C ATOM 80 C ARG A 8 11.921 13.232 -0.280 1.00 0.00 C ATOM 81 O ARG A 8 11.193 13.343 0.713 1.00 0.00 O ATOM 82 CB ARG A 8 13.883 14.597 0.662 1.00 0.00 C ATOM 83 CG ARG A 8 15.147 15.445 0.393 1.00 0.00 C ATOM 84 CD ARG A 8 15.983 15.686 1.663 1.00 0.00 C ATOM 85 NE ARG A 8 17.185 16.500 1.362 1.00 0.00 N ATOM 86 CZ ARG A 8 18.103 16.872 2.276 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.040 16.550 3.568 1.00 0.00 N ATOM 88 NH2 ARG A 8 19.126 17.599 1.868 1.00 0.00 N ATOM 0 H ARG A 8 12.028 16.146 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 8 13.691 13.896 -1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.265 15.117 1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.187 13.653 1.114 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.764 14.944 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.852 16.405 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.375 16.193 2.412 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.285 14.730 2.091 1.00 0.00 H new ATOM 0 HE ARG A 8 17.327 16.799 0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.263 15.989 3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.769 16.864 4.208 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.205 17.863 0.886 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.838 17.897 2.535 1.00 0.00 H new ATOM 102 N HIS A 9 11.808 12.221 -1.162 1.00 0.00 N ATOM 103 CA HIS A 9 10.787 11.143 -1.043 1.00 0.00 C ATOM 104 C HIS A 9 11.378 9.786 -1.530 1.00 0.00 C ATOM 105 O HIS A 9 11.496 8.860 -0.722 1.00 0.00 O ATOM 106 CB HIS A 9 9.461 11.555 -1.754 1.00 0.00 C ATOM 107 CG HIS A 9 8.258 10.665 -1.428 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.879 9.547 -2.156 1.00 0.00 N ATOM 109 CD2 HIS A 9 7.381 10.852 -0.342 1.00 0.00 C ATOM 110 CE1 HIS A 9 6.787 9.146 -1.432 1.00 0.00 C ATOM 111 NE2 HIS A 9 6.410 9.865 -0.329 1.00 0.00 N ATOM 0 H HIS A 9 12.415 12.121 -1.976 1.00 0.00 H new ATOM 0 HA HIS A 9 10.522 10.999 0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.221 12.582 -1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.623 11.543 -2.832 1.00 0.00 H new ATOM 0 HD1 HIS A 9 8.295 9.139 -2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.455 11.653 0.379 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.228 8.271 -1.729 1.00 0.00 H new ATOM 120 N TYR A 10 11.720 9.658 -2.831 1.00 0.00 N ATOM 121 CA TYR A 10 12.145 8.369 -3.440 1.00 0.00 C ATOM 122 C TYR A 10 13.687 8.224 -3.314 1.00 0.00 C ATOM 123 O TYR A 10 14.444 8.980 -3.933 1.00 0.00 O ATOM 124 CB TYR A 10 11.690 8.288 -4.927 1.00 0.00 C ATOM 125 CG TYR A 10 10.166 8.251 -5.158 1.00 0.00 C ATOM 126 CD1 TYR A 10 9.456 7.053 -5.019 1.00 0.00 C ATOM 127 CD2 TYR A 10 9.476 9.420 -5.504 1.00 0.00 C ATOM 128 CE1 TYR A 10 8.078 7.025 -5.223 1.00 0.00 C ATOM 129 CE2 TYR A 10 8.099 9.390 -5.706 1.00 0.00 C ATOM 130 CZ TYR A 10 7.399 8.193 -5.566 1.00 0.00 C ATOM 131 OH TYR A 10 6.042 8.164 -5.765 1.00 0.00 O ATOM 0 H TYR A 10 11.711 10.438 -3.489 1.00 0.00 H new ATOM 0 HA TYR A 10 11.671 7.544 -2.909 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.099 9.146 -5.460 1.00 0.00 H new ATOM 0 HB3 TYR A 10 12.129 7.396 -5.374 1.00 0.00 H new ATOM 0 HD1 TYR A 10 9.979 6.146 -4.752 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.015 10.349 -5.615 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.535 6.097 -5.115 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.573 10.295 -5.971 1.00 0.00 H new ATOM 0 HH TYR A 10 5.726 9.062 -5.996 1.00 0.00 H new ATOM 141 N SER A 11 14.129 7.259 -2.486 1.00 0.00 N ATOM 142 CA SER A 11 15.569 7.038 -2.189 1.00 0.00 C ATOM 143 C SER A 11 15.828 5.512 -2.128 1.00 0.00 C ATOM 144 O SER A 11 15.335 4.796 -1.253 1.00 0.00 O ATOM 145 CB SER A 11 15.971 7.725 -0.861 1.00 0.00 C ATOM 146 OG SER A 11 15.846 9.140 -0.956 1.00 0.00 O ATOM 0 H SER A 11 13.507 6.610 -2.003 1.00 0.00 H new ATOM 0 HA SER A 11 16.180 7.481 -2.976 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.341 7.355 -0.052 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.999 7.464 -0.610 1.00 0.00 H new ATOM 0 HG SER A 11 16.104 9.549 -0.104 1.00 0.00 H new HETATM 152 N NH2 A 12 16.612 4.973 -3.052 1.00 0.00 N TER 155 NH2 A 12