USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 1 ASP N :NH3+ -166:sc= -0.151 (180deg=-0.476) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.277 K(o=-0.28,f=-2!) USER MOD Single : A 12 MET CE :methyl -118:sc= -0.544 (180deg=-4.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.305 -0.803 -2.297 1.00 0.00 C ATOM 4 O ASP A 1 1.535 -0.644 -3.495 1.00 0.00 O ATOM 5 CB ASP A 1 3.446 -0.651 -1.063 1.00 0.00 C ATOM 6 CG ASP A 1 4.425 0.138 -0.191 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.867 1.236 -0.560 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.737 -0.427 0.926 1.00 0.00 O ATOM 0 H1 ASP A 1 1.711 0.726 0.637 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.325 0.207 -0.196 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.403 -0.933 0.452 1.00 0.00 H new ATOM 0 HA ASP A 1 2.203 1.035 -1.559 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.308 -1.639 -0.625 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.895 -0.798 -2.045 1.00 0.00 H new ATOM 14 N VAL A 2 0.408 -1.648 -1.811 1.00 0.00 N ATOM 15 CA VAL A 2 -0.396 -2.476 -2.694 1.00 0.00 C ATOM 16 C VAL A 2 -1.215 -1.577 -3.623 1.00 0.00 C ATOM 17 O VAL A 2 -2.137 -0.895 -3.178 1.00 0.00 O ATOM 18 CB VAL A 2 -1.262 -3.432 -1.871 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.397 -4.457 -1.134 1.00 0.00 C ATOM 20 CG2 VAL A 2 -2.153 -2.662 -0.894 1.00 0.00 C ATOM 0 H VAL A 2 0.220 -1.777 -0.817 1.00 0.00 H new ATOM 0 HA VAL A 2 0.243 -3.097 -3.322 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.911 -3.974 -2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.036 -5.125 -0.556 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.175 -5.038 -1.858 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.288 -3.939 -0.462 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.758 -3.365 -0.322 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.530 -2.082 -0.213 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.807 -1.990 -1.450 1.00 0.00 H new ATOM 30 N PRO A 3 -0.840 -1.606 -4.929 1.00 0.00 N ATOM 31 CA PRO A 3 -1.529 -0.802 -5.924 1.00 0.00 C ATOM 32 C PRO A 3 -2.893 -1.405 -6.267 1.00 0.00 C ATOM 33 O PRO A 3 -2.988 -2.587 -6.594 1.00 0.00 O ATOM 34 CB PRO A 3 -0.584 -0.754 -7.114 1.00 0.00 C ATOM 35 CG PRO A 3 0.386 -1.908 -6.923 1.00 0.00 C ATOM 36 CD PRO A 3 0.247 -2.402 -5.492 1.00 0.00 C ATOM 0 HA PRO A 3 -1.754 0.204 -5.570 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.131 -0.855 -8.051 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.055 0.198 -7.154 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.167 -2.711 -7.627 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.408 -1.583 -7.117 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.015 -3.467 -5.461 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.172 -2.261 -4.933 1.00 0.00 H new ATOM 44 N LYS A 4 -3.914 -0.565 -6.181 1.00 0.00 N ATOM 45 CA LYS A 4 -5.268 -1.000 -6.478 1.00 0.00 C ATOM 46 C LYS A 4 -5.318 -1.560 -7.902 1.00 0.00 C ATOM 47 O LYS A 4 -6.204 -2.347 -8.232 1.00 0.00 O ATOM 48 CB LYS A 4 -6.263 0.135 -6.228 1.00 0.00 C ATOM 49 CG LYS A 4 -6.379 0.442 -4.733 1.00 0.00 C ATOM 50 CD LYS A 4 -5.953 1.880 -4.434 1.00 0.00 C ATOM 51 CE LYS A 4 -6.831 2.497 -3.344 1.00 0.00 C ATOM 52 NZ LYS A 4 -8.039 3.112 -3.937 1.00 0.00 N ATOM 0 H LYS A 4 -3.831 0.415 -5.910 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.565 -1.806 -5.807 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.942 1.029 -6.763 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.241 -0.140 -6.624 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.407 0.288 -4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.757 -0.251 -4.167 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.910 1.896 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.020 2.479 -5.342 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.121 1.730 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.265 3.250 -2.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.624 3.526 -3.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.757 3.857 -4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.587 2.385 -4.440 1.00 0.00 H new ATOM 65 N SER A 5 -4.357 -1.130 -8.706 1.00 0.00 N ATOM 66 CA SER A 5 -4.281 -1.578 -10.086 1.00 0.00 C ATOM 67 C SER A 5 -3.839 -3.042 -10.138 1.00 0.00 C ATOM 68 O SER A 5 -4.062 -3.727 -11.135 1.00 0.00 O ATOM 69 CB SER A 5 -3.320 -0.705 -10.896 1.00 0.00 C ATOM 70 OG SER A 5 -3.933 -0.191 -12.076 1.00 0.00 O ATOM 0 H SER A 5 -3.625 -0.476 -8.428 1.00 0.00 H new ATOM 0 HA SER A 5 -5.273 -1.489 -10.529 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.973 0.123 -10.277 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.441 -1.289 -11.169 1.00 0.00 H new ATOM 0 HG SER A 5 -3.289 0.362 -12.565 1.00 0.00 H new ATOM 76 N ASP A 6 -3.220 -3.479 -9.050 1.00 0.00 N ATOM 77 CA ASP A 6 -2.746 -4.849 -8.959 1.00 0.00 C ATOM 78 C ASP A 6 -3.940 -5.785 -8.759 1.00 0.00 C ATOM 79 O ASP A 6 -3.936 -6.915 -9.246 1.00 0.00 O ATOM 80 CB ASP A 6 -1.802 -5.027 -7.768 1.00 0.00 C ATOM 81 CG ASP A 6 -1.255 -6.443 -7.582 1.00 0.00 C ATOM 82 OD1 ASP A 6 -1.940 -7.328 -7.047 1.00 0.00 O ATOM 83 OD2 ASP A 6 -0.055 -6.626 -8.019 1.00 0.00 O ATOM 0 H ASP A 6 -3.036 -2.908 -8.225 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.213 -5.083 -9.880 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.962 -4.342 -7.884 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.329 -4.735 -6.859 1.00 0.00 H new ATOM 89 N GLN A 7 -4.933 -5.281 -8.042 1.00 0.00 N ATOM 90 CA GLN A 7 -6.131 -6.058 -7.772 1.00 0.00 C ATOM 91 C GLN A 7 -7.010 -6.131 -9.022 1.00 0.00 C ATOM 92 O GLN A 7 -7.847 -7.024 -9.145 1.00 0.00 O ATOM 93 CB GLN A 7 -6.907 -5.475 -6.589 1.00 0.00 C ATOM 94 CG GLN A 7 -6.535 -6.185 -5.286 1.00 0.00 C ATOM 95 CD GLN A 7 -7.784 -6.514 -4.465 1.00 0.00 C ATOM 96 OE1 GLN A 7 -8.881 -6.650 -4.983 1.00 0.00 O ATOM 97 NE2 GLN A 7 -7.558 -6.634 -3.160 1.00 0.00 N ATOM 0 H GLN A 7 -4.933 -4.344 -7.639 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.831 -7.071 -7.504 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.695 -4.410 -6.500 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.978 -5.573 -6.768 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.991 -7.102 -5.510 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.867 -5.553 -4.701 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.615 -6.508 -2.792 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.328 -6.852 -2.527 1.00 0.00 H new ATOM 106 N PHE A 8 -6.790 -5.180 -9.918 1.00 0.00 N ATOM 107 CA PHE A 8 -7.552 -5.125 -11.154 1.00 0.00 C ATOM 108 C PHE A 8 -6.984 -6.095 -12.192 1.00 0.00 C ATOM 109 O PHE A 8 -7.736 -6.759 -12.903 1.00 0.00 O ATOM 110 CB PHE A 8 -7.434 -3.697 -11.689 1.00 0.00 C ATOM 111 CG PHE A 8 -8.643 -2.813 -11.377 1.00 0.00 C ATOM 112 CD1 PHE A 8 -8.871 -2.399 -10.102 1.00 0.00 C ATOM 113 CD2 PHE A 8 -9.490 -2.442 -12.374 1.00 0.00 C ATOM 114 CE1 PHE A 8 -9.993 -1.578 -9.812 1.00 0.00 C ATOM 115 CE2 PHE A 8 -10.612 -1.621 -12.084 1.00 0.00 C ATOM 116 CZ PHE A 8 -10.840 -1.207 -10.809 1.00 0.00 C ATOM 0 H PHE A 8 -6.095 -4.441 -9.813 1.00 0.00 H new ATOM 0 HA PHE A 8 -8.589 -5.404 -10.965 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.541 -3.235 -11.268 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.294 -3.735 -12.769 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.199 -2.694 -9.310 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.309 -2.772 -13.386 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.174 -1.248 -8.800 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.284 -1.326 -12.876 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.694 -0.584 -10.588 1.00 0.00 H new ATOM 126 N VAL A 9 -5.661 -6.146 -12.245 1.00 0.00 N ATOM 127 CA VAL A 9 -4.983 -7.024 -13.184 1.00 0.00 C ATOM 128 C VAL A 9 -4.966 -8.447 -12.623 1.00 0.00 C ATOM 129 O VAL A 9 -4.835 -9.413 -13.374 1.00 0.00 O ATOM 130 CB VAL A 9 -3.584 -6.484 -13.488 1.00 0.00 C ATOM 131 CG1 VAL A 9 -3.659 -5.218 -14.344 1.00 0.00 C ATOM 132 CG2 VAL A 9 -2.802 -6.229 -12.198 1.00 0.00 C ATOM 0 H VAL A 9 -5.040 -5.594 -11.653 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.518 -7.055 -14.133 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.049 -7.243 -14.059 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.651 -4.855 -14.546 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.158 -5.445 -15.286 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.221 -4.451 -13.811 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.811 -5.846 -12.443 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.334 -5.498 -11.589 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.703 -7.161 -11.642 1.00 0.00 H new ATOM 142 N GLY A 10 -5.101 -8.533 -11.308 1.00 0.00 N ATOM 143 CA GLY A 10 -5.103 -9.822 -10.638 1.00 0.00 C ATOM 144 C GLY A 10 -6.514 -10.411 -10.587 1.00 0.00 C ATOM 145 O GLY A 10 -6.793 -11.296 -9.779 1.00 0.00 O ATOM 0 H GLY A 10 -5.210 -7.730 -10.688 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.437 -10.509 -11.161 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.715 -9.710 -9.626 1.00 0.00 H new ATOM 149 N LEU A 11 -7.368 -9.896 -11.460 1.00 0.00 N ATOM 150 CA LEU A 11 -8.743 -10.360 -11.524 1.00 0.00 C ATOM 151 C LEU A 11 -8.786 -11.721 -12.222 1.00 0.00 C ATOM 152 O LEU A 11 -9.437 -12.648 -11.743 1.00 0.00 O ATOM 153 CB LEU A 11 -9.635 -9.304 -12.181 1.00 0.00 C ATOM 154 CG LEU A 11 -9.312 -8.966 -13.638 1.00 0.00 C ATOM 155 CD1 LEU A 11 -9.765 -10.087 -14.575 1.00 0.00 C ATOM 156 CD2 LEU A 11 -9.909 -7.613 -14.032 1.00 0.00 C ATOM 0 H LEU A 11 -7.134 -9.162 -12.129 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.143 -10.503 -10.520 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.668 -9.646 -12.129 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.573 -8.388 -11.594 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.230 -8.882 -13.737 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.523 -9.821 -15.604 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.253 -11.012 -14.310 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.842 -10.228 -14.480 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.665 -7.397 -15.072 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.992 -7.644 -13.912 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.496 -6.833 -13.393 1.00 0.00 H new ATOM 168 N MET A 12 -8.084 -11.797 -13.343 1.00 0.00 N ATOM 169 CA MET A 12 -8.032 -13.030 -14.111 1.00 0.00 C ATOM 170 C MET A 12 -7.277 -14.120 -13.349 1.00 0.00 C ATOM 171 O MET A 12 -6.534 -13.827 -12.414 1.00 0.00 O ATOM 172 CB MET A 12 -7.339 -12.768 -15.450 1.00 0.00 C ATOM 173 CG MET A 12 -7.965 -13.609 -16.565 1.00 0.00 C ATOM 174 SD MET A 12 -8.241 -12.598 -18.010 1.00 0.00 S ATOM 175 CE MET A 12 -9.737 -11.757 -17.518 1.00 0.00 C ATOM 0 H MET A 12 -7.547 -11.025 -13.738 1.00 0.00 H new ATOM 0 HA MET A 12 -9.052 -13.374 -14.281 1.00 0.00 H new ATOM 0 HB2 MET A 12 -7.414 -11.710 -15.702 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.278 -13.001 -15.366 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.309 -14.443 -16.814 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.908 -14.036 -16.224 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.542 -12.012 -18.208 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.012 -12.065 -16.509 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.572 -10.680 -17.536 1.00 0.00 H new TER 185 MET A 12