USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 88 hydrogens (9 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 NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.394 K(o=-0.39,f=-4.8!) USER MOD Single : A 1 ASN N :NH3+ -150:sc= 0.989 (180deg=0.393) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 150:sc= -0.339 (180deg=-2.71!) USER MOD Single : A 11 HIS : no HE2:sc= 0.475 K(o=0.48,f=-3.7!) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 0.159 11.025 1.811 1.00 0.00 N ATOM 2 CA ASN A 1 -0.358 10.944 3.201 1.00 0.00 C ATOM 3 C ASN A 1 -1.236 9.711 3.375 1.00 0.00 C ATOM 4 O ASN A 1 -1.079 8.968 4.338 1.00 0.00 O ATOM 5 CB ASN A 1 -1.142 12.226 3.521 1.00 0.00 C ATOM 6 CG ASN A 1 -2.305 12.457 2.576 1.00 0.00 C ATOM 7 OD1 ASN A 1 -2.138 12.417 1.358 1.00 0.00 O ATOM 8 ND2 ASN A 1 -3.485 12.700 3.124 1.00 0.00 N ATOM 0 H1 ASN A 1 1.085 11.499 1.812 1.00 0.00 H new ATOM 0 H2 ASN A 1 0.261 10.066 1.422 1.00 0.00 H new ATOM 0 H3 ASN A 1 -0.507 11.567 1.224 1.00 0.00 H new ATOM 0 HA ASN A 1 0.478 10.854 3.895 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.516 12.172 4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -0.467 13.080 3.474 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -4.299 12.863 2.531 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.581 12.724 4.139 1.00 0.00 H new ATOM 17 N GLY A 2 -2.146 9.485 2.431 1.00 0.00 N ATOM 18 CA GLY A 2 -3.011 8.325 2.505 1.00 0.00 C ATOM 19 C GLY A 2 -2.258 7.060 2.159 1.00 0.00 C ATOM 20 O GLY A 2 -1.456 7.056 1.223 1.00 0.00 O ATOM 0 H GLY A 2 -2.298 10.084 1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.427 8.241 3.509 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.851 8.450 1.822 1.00 0.00 H new ATOM 24 N VAL A 3 -2.495 5.999 2.913 1.00 0.00 N ATOM 25 CA VAL A 3 -1.819 4.734 2.675 1.00 0.00 C ATOM 26 C VAL A 3 -2.784 3.706 2.095 1.00 0.00 C ATOM 27 O VAL A 3 -3.796 3.371 2.709 1.00 0.00 O ATOM 28 CB VAL A 3 -1.188 4.178 3.971 1.00 0.00 C ATOM 29 CG1 VAL A 3 -0.454 2.873 3.699 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.246 5.201 4.589 1.00 0.00 C ATOM 0 H VAL A 3 -3.150 5.988 3.695 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.022 4.924 1.956 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.991 3.976 4.680 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.018 2.501 4.626 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.155 2.136 3.306 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.337 3.046 2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.189 4.791 5.501 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.549 5.437 3.882 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.800 6.109 4.827 1.00 0.00 H new ATOM 40 N CYS A 4 -2.452 3.203 0.918 1.00 0.00 N ATOM 41 CA CYS A 4 -3.264 2.206 0.245 1.00 0.00 C ATOM 42 C CYS A 4 -2.483 0.904 0.113 1.00 0.00 C ATOM 43 O CYS A 4 -1.373 0.884 -0.429 1.00 0.00 O ATOM 44 CB CYS A 4 -3.688 2.704 -1.144 1.00 0.00 C ATOM 45 SG CYS A 4 -4.896 4.074 -1.135 1.00 0.00 S ATOM 0 H CYS A 4 -1.614 3.474 0.404 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.160 2.029 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.799 3.027 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.113 1.868 -1.699 1.00 0.00 H new ATOM 50 N CYS A 5 -3.052 -0.179 0.612 1.00 0.00 N ATOM 51 CA CYS A 5 -2.400 -1.476 0.542 1.00 0.00 C ATOM 52 C CYS A 5 -2.763 -2.173 -0.764 1.00 0.00 C ATOM 53 O CYS A 5 -3.936 -2.398 -1.051 1.00 0.00 O ATOM 54 CB CYS A 5 -2.799 -2.331 1.746 1.00 0.00 C ATOM 55 SG CYS A 5 -2.517 -1.513 3.354 1.00 0.00 S ATOM 0 H CYS A 5 -3.963 -0.187 1.070 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.319 -1.335 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.854 -2.592 1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.237 -3.264 1.720 1.00 0.00 H new ATOM 60 N GLY A 6 -1.750 -2.499 -1.556 1.00 0.00 N ATOM 61 CA GLY A 6 -1.976 -3.156 -2.829 1.00 0.00 C ATOM 62 C GLY A 6 -1.921 -4.666 -2.720 1.00 0.00 C ATOM 63 O GLY A 6 -2.644 -5.267 -1.925 1.00 0.00 O ATOM 0 H GLY A 6 -0.770 -2.319 -1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.949 -2.858 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.227 -2.819 -3.546 1.00 0.00 H new ATOM 67 N TYR A 7 -1.050 -5.274 -3.519 1.00 0.00 N ATOM 68 CA TYR A 7 -0.867 -6.723 -3.533 1.00 0.00 C ATOM 69 C TYR A 7 -0.119 -7.174 -2.281 1.00 0.00 C ATOM 70 O TYR A 7 1.012 -7.656 -2.349 1.00 0.00 O ATOM 71 CB TYR A 7 -0.108 -7.146 -4.797 1.00 0.00 C ATOM 72 CG TYR A 7 -0.085 -8.644 -5.031 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.241 -9.405 -4.908 1.00 0.00 C ATOM 74 CD2 TYR A 7 1.093 -9.293 -5.379 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.223 -10.770 -5.123 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.119 -10.657 -5.597 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.041 -11.391 -5.468 1.00 0.00 C ATOM 78 OH TYR A 7 -0.020 -12.749 -5.685 1.00 0.00 O ATOM 0 H TYR A 7 -0.450 -4.776 -4.176 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.846 -7.202 -3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.563 -6.661 -5.661 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.918 -6.783 -4.731 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.169 -8.922 -4.640 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.004 -8.722 -5.481 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.130 -11.347 -5.021 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.043 -11.146 -5.867 1.00 0.00 H new ATOM 0 HH TYR A 7 0.889 -13.029 -5.921 1.00 0.00 H new ATOM 88 N LYS A 8 -0.765 -6.976 -1.141 1.00 0.00 N ATOM 89 CA LYS A 8 -0.205 -7.322 0.161 1.00 0.00 C ATOM 90 C LYS A 8 1.003 -6.437 0.453 1.00 0.00 C ATOM 91 O LYS A 8 2.014 -6.890 0.995 1.00 0.00 O ATOM 92 CB LYS A 8 0.176 -8.811 0.214 1.00 0.00 C ATOM 93 CG LYS A 8 -0.299 -9.530 1.472 1.00 0.00 C ATOM 94 CD LYS A 8 0.447 -9.077 2.722 1.00 0.00 C ATOM 95 CE LYS A 8 1.805 -9.760 2.865 1.00 0.00 C ATOM 96 NZ LYS A 8 2.776 -9.330 1.821 1.00 0.00 N ATOM 0 H LYS A 8 -1.699 -6.568 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.960 -7.148 0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.242 -9.313 -0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.260 -8.900 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.366 -9.353 1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.167 -10.604 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.588 -7.997 2.687 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.159 -9.291 3.602 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.216 -9.540 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.672 -10.840 2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.742 -9.380 2.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.698 -9.957 0.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.567 -8.352 1.534 1.00 0.00 H new ATOM 110 N LEU A 9 0.878 -5.169 0.090 1.00 0.00 N ATOM 111 CA LEU A 9 1.934 -4.192 0.301 1.00 0.00 C ATOM 112 C LEU A 9 1.326 -2.803 0.433 1.00 0.00 C ATOM 113 O LEU A 9 0.797 -2.248 -0.534 1.00 0.00 O ATOM 114 CB LEU A 9 2.933 -4.222 -0.861 1.00 0.00 C ATOM 115 CG LEU A 9 4.108 -3.249 -0.736 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.970 -3.599 0.468 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.938 -3.255 -2.010 1.00 0.00 C ATOM 0 H LEU A 9 0.044 -4.790 -0.358 1.00 0.00 H new ATOM 0 HA LEU A 9 2.467 -4.441 1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.328 -5.234 -0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.398 -4.003 -1.785 1.00 0.00 H new ATOM 0 HG LEU A 9 3.710 -2.245 -0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.799 -2.895 0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.368 -3.543 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.361 -4.610 0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.770 -2.558 -1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.325 -4.258 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.315 -2.953 -2.852 1.00 0.00 H new ATOM 129 N CYS A 10 1.390 -2.256 1.631 1.00 0.00 N ATOM 130 CA CYS A 10 0.837 -0.941 1.899 1.00 0.00 C ATOM 131 C CYS A 10 1.825 0.150 1.510 1.00 0.00 C ATOM 132 O CYS A 10 3.022 0.041 1.767 1.00 0.00 O ATOM 133 CB CYS A 10 0.452 -0.831 3.374 1.00 0.00 C ATOM 134 SG CYS A 10 -0.675 -2.152 3.932 1.00 0.00 S ATOM 0 H CYS A 10 1.822 -2.704 2.439 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.060 -0.806 1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.357 -0.856 3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.020 0.136 3.547 1.00 0.00 H new ATOM 139 N HIS A 11 1.314 1.195 0.875 1.00 0.00 N ATOM 140 CA HIS A 11 2.133 2.315 0.426 1.00 0.00 C ATOM 141 C HIS A 11 1.236 3.509 0.147 1.00 0.00 C ATOM 142 O HIS A 11 0.033 3.335 -0.023 1.00 0.00 O ATOM 143 CB HIS A 11 2.924 1.940 -0.840 1.00 0.00 C ATOM 144 CG HIS A 11 2.070 1.488 -1.995 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.204 2.324 -2.678 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.946 0.271 -2.576 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.589 1.639 -3.623 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.021 0.393 -3.583 1.00 0.00 N ATOM 0 H HIS A 11 0.322 1.292 0.656 1.00 0.00 H new ATOM 0 HA HIS A 11 2.848 2.568 1.209 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.513 2.802 -1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.628 1.146 -0.592 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.063 3.315 -2.481 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.476 -0.628 -2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.144 2.032 -4.312 1.00 0.00 H new HETATM 156 N HYP A 12 1.790 4.732 0.085 1.00 0.00 N HETATM 157 CA HYP A 12 0.981 5.913 -0.192 1.00 0.00 C HETATM 158 C HYP A 12 0.175 5.765 -1.473 1.00 0.00 C HETATM 159 O HYP A 12 0.639 5.169 -2.451 1.00 0.00 O HETATM 160 CB HYP A 12 2.001 7.032 -0.348 1.00 0.00 C HETATM 161 CG HYP A 12 3.234 6.555 0.352 1.00 0.00 C HETATM 162 CD HYP A 12 3.059 5.107 0.729 1.00 0.00 C HETATM 163 OD1 HYP A 12 3.460 7.293 1.536 1.00 0.00 O HETATM 0 HD23 HYP A 12 3.013 4.977 1.810 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.887 4.496 0.369 1.00 0.00 H new HETATM 0 HG HYP A 12 4.081 6.685 -0.321 1.00 0.00 H new HETATM 0 HD1 HYP A 12 4.270 6.963 1.978 1.00 0.00 H new HETATM 0 HB3 HYP A 12 2.202 7.235 -1.400 1.00 0.00 H new HETATM 0 HB2 HYP A 12 1.635 7.960 0.092 1.00 0.00 H new HETATM 0 HA HYP A 12 0.253 6.093 0.599 1.00 0.00 H new ATOM 171 N CYS A 13 -1.030 6.295 -1.451 1.00 0.00 N ATOM 172 CA CYS A 13 -1.923 6.229 -2.595 1.00 0.00 C ATOM 173 C CYS A 13 -1.494 7.230 -3.659 1.00 0.00 C ATOM 174 O CYS A 13 -1.534 8.440 -3.437 1.00 0.00 O ATOM 175 CB CYS A 13 -3.360 6.512 -2.154 1.00 0.00 C ATOM 176 SG CYS A 13 -3.822 5.707 -0.584 1.00 0.00 S ATOM 0 H CYS A 13 -1.419 6.783 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.874 5.227 -3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.493 7.589 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.042 6.179 -2.936 1.00 0.00 H new HETATM 181 N NH2 A 14 -1.067 6.729 -4.807 1.00 0.00 N TER 184 NH2 A 14