USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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+ -133:sc= 0.0532 (180deg=-0.721) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.63) USER MOD Single : A 9 SER OG : rot -62:sc= -1.9! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.899 -0.828 -1.570 1.00 0.00 N ATOM 2 CA ASP A 1 3.931 0.327 -0.690 1.00 0.00 C ATOM 3 C ASP A 1 3.045 0.060 0.528 1.00 0.00 C ATOM 4 O ASP A 1 2.208 -0.841 0.505 1.00 0.00 O ATOM 5 CB ASP A 1 3.397 1.574 -1.398 1.00 0.00 C ATOM 6 CG ASP A 1 3.958 2.901 -0.881 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.709 2.850 0.116 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.621 3.937 -1.496 1.00 0.00 O ATOM 0 H1 ASP A 1 4.868 -1.074 -1.855 1.00 0.00 H new ATOM 0 H2 ASP A 1 3.470 -1.633 -1.071 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.335 -0.605 -2.415 1.00 0.00 H new ATOM 0 HA ASP A 1 4.966 0.496 -0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.619 1.493 -2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.312 1.593 -1.300 1.00 0.00 H new ATOM 12 N LYS A 2 3.260 0.859 1.563 1.00 0.00 N ATOM 13 CA LYS A 2 2.490 0.719 2.788 1.00 0.00 C ATOM 14 C LYS A 2 1.810 2.051 3.112 1.00 0.00 C ATOM 15 O LYS A 2 1.879 2.528 4.244 1.00 0.00 O ATOM 16 CB LYS A 2 3.375 0.188 3.918 1.00 0.00 C ATOM 17 CG LYS A 2 2.994 -1.248 4.283 1.00 0.00 C ATOM 18 CD LYS A 2 2.063 -1.276 5.497 1.00 0.00 C ATOM 19 CE LYS A 2 2.731 -1.974 6.684 1.00 0.00 C ATOM 20 NZ LYS A 2 2.348 -1.317 7.954 1.00 0.00 N ATOM 0 H LYS A 2 3.956 1.605 1.579 1.00 0.00 H new ATOM 0 HA LYS A 2 1.699 -0.020 2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.421 0.224 3.613 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.276 0.829 4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.505 -1.725 3.434 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.894 -1.824 4.497 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.791 -0.258 5.775 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.139 -1.793 5.239 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.438 -3.024 6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.814 -1.948 6.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.810 -1.803 8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.649 -0.322 7.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.316 -1.364 8.072 1.00 0.00 H new ATOM 30 N ASN A 3 1.169 2.614 2.099 1.00 0.00 N ATOM 31 CA ASN A 3 0.477 3.882 2.262 1.00 0.00 C ATOM 32 C ASN A 3 -0.579 4.027 1.165 1.00 0.00 C ATOM 33 O ASN A 3 -1.777 4.017 1.445 1.00 0.00 O ATOM 34 CB ASN A 3 1.448 5.058 2.143 1.00 0.00 C ATOM 35 CG ASN A 3 0.741 6.384 2.432 1.00 0.00 C ATOM 36 OD1 ASN A 3 -0.101 6.490 3.309 1.00 0.00 O ATOM 37 ND2 ASN A 3 1.128 7.386 1.648 1.00 0.00 N ATOM 0 H ASN A 3 1.114 2.216 1.162 1.00 0.00 H new ATOM 0 HA ASN A 3 0.019 3.891 3.251 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.275 4.923 2.840 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.876 5.081 1.141 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.715 8.312 1.762 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.838 7.229 0.933 1.00 0.00 H new ATOM 43 N GLY A 4 -0.097 4.158 -0.062 1.00 0.00 N ATOM 44 CA GLY A 4 -0.984 4.304 -1.203 1.00 0.00 C ATOM 45 C GLY A 4 -2.155 5.232 -0.872 1.00 0.00 C ATOM 46 O GLY A 4 -3.207 5.160 -1.504 1.00 0.00 O ATOM 0 H GLY A 4 0.897 4.166 -0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.428 4.703 -2.052 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.363 3.326 -1.501 1.00 0.00 H new ATOM 50 N ASP A 5 -1.931 6.083 0.120 1.00 0.00 N ATOM 51 CA ASP A 5 -2.955 7.023 0.543 1.00 0.00 C ATOM 52 C ASP A 5 -4.320 6.334 0.511 1.00 0.00 C ATOM 53 O ASP A 5 -5.340 6.978 0.267 1.00 0.00 O ATOM 54 CB ASP A 5 -3.013 8.232 -0.393 1.00 0.00 C ATOM 55 CG ASP A 5 -3.537 9.520 0.245 1.00 0.00 C ATOM 56 OD1 ASP A 5 -3.412 9.631 1.484 1.00 0.00 O ATOM 57 OD2 ASP A 5 -4.050 10.364 -0.520 1.00 0.00 O ATOM 0 H ASP A 5 -1.057 6.141 0.642 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.709 7.358 1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.012 8.419 -0.783 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.646 7.983 -1.245 1.00 0.00 H new ATOM 61 N GLY A 6 -4.297 5.033 0.759 1.00 0.00 N ATOM 62 CA GLY A 6 -5.520 4.248 0.760 1.00 0.00 C ATOM 63 C GLY A 6 -5.226 2.772 0.489 1.00 0.00 C ATOM 64 O GLY A 6 -5.257 1.951 1.405 1.00 0.00 O ATOM 0 H GLY A 6 -3.450 4.502 0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.022 4.352 1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.203 4.631 0.002 1.00 0.00 H new ATOM 68 N GLU A 7 -4.947 2.479 -0.772 1.00 0.00 N ATOM 69 CA GLU A 7 -4.646 1.116 -1.176 1.00 0.00 C ATOM 70 C GLU A 7 -3.173 0.798 -0.917 1.00 0.00 C ATOM 71 O GLU A 7 -2.407 1.671 -0.511 1.00 0.00 O ATOM 72 CB GLU A 7 -5.008 0.887 -2.645 1.00 0.00 C ATOM 73 CG GLU A 7 -3.982 1.545 -3.571 1.00 0.00 C ATOM 74 CD GLU A 7 -4.440 1.482 -5.029 1.00 0.00 C ATOM 75 OE1 GLU A 7 -5.603 1.868 -5.277 1.00 0.00 O ATOM 76 OE2 GLU A 7 -3.616 1.048 -5.864 1.00 0.00 O ATOM 0 H GLU A 7 -4.923 3.163 -1.528 1.00 0.00 H new ATOM 0 HA GLU A 7 -5.253 0.438 -0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.055 -0.183 -2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.999 1.294 -2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.835 2.584 -3.277 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.019 1.045 -3.467 1.00 0.00 H new ATOM 81 N VAL A 8 -2.819 -0.455 -1.162 1.00 0.00 N ATOM 82 CA VAL A 8 -1.450 -0.899 -0.961 1.00 0.00 C ATOM 83 C VAL A 8 -0.823 -0.102 0.183 1.00 0.00 C ATOM 84 O VAL A 8 0.264 0.455 0.034 1.00 0.00 O ATOM 85 CB VAL A 8 -0.665 -0.786 -2.270 1.00 0.00 C ATOM 86 CG1 VAL A 8 -0.183 0.648 -2.497 1.00 0.00 C ATOM 87 CG2 VAL A 8 0.507 -1.768 -2.292 1.00 0.00 C ATOM 0 H VAL A 8 -3.457 -1.177 -1.498 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.428 -1.950 -0.675 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.337 -1.047 -3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.372 0.701 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.042 1.317 -2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.465 0.949 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.048 -1.667 -3.233 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.179 -1.551 -1.462 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.130 -2.786 -2.197 1.00 0.00 H new ATOM 97 N SER A 9 -1.534 -0.071 1.301 1.00 0.00 N ATOM 98 CA SER A 9 -1.060 0.650 2.471 1.00 0.00 C ATOM 99 C SER A 9 -0.791 -0.330 3.615 1.00 0.00 C ATOM 100 O SER A 9 0.007 -0.044 4.506 1.00 0.00 O ATOM 101 CB SER A 9 -2.070 1.713 2.908 1.00 0.00 C ATOM 102 OG SER A 9 -2.992 2.032 1.871 1.00 0.00 O ATOM 0 H SER A 9 -2.435 -0.534 1.422 1.00 0.00 H new ATOM 0 HA SER A 9 -0.131 1.156 2.209 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.616 1.357 3.781 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.538 2.615 3.211 1.00 0.00 H new ATOM 0 HG SER A 9 -2.508 2.410 1.108 1.00 0.00 H new ATOM 107 N PHE A 10 -1.472 -1.465 3.553 1.00 0.00 N ATOM 108 CA PHE A 10 -1.315 -2.488 4.572 1.00 0.00 C ATOM 109 C PHE A 10 -0.438 -3.636 4.068 1.00 0.00 C ATOM 110 O PHE A 10 -0.285 -4.650 4.748 1.00 0.00 O ATOM 111 CB PHE A 10 -2.713 -3.029 4.882 1.00 0.00 C ATOM 112 CG PHE A 10 -3.678 -2.973 3.696 1.00 0.00 C ATOM 113 CD1 PHE A 10 -3.627 -3.930 2.732 1.00 0.00 C ATOM 114 CD2 PHE A 10 -4.588 -1.965 3.606 1.00 0.00 C ATOM 115 CE1 PHE A 10 -4.522 -3.879 1.631 1.00 0.00 C ATOM 116 CE2 PHE A 10 -5.483 -1.913 2.505 1.00 0.00 C ATOM 117 CZ PHE A 10 -5.432 -2.872 1.541 1.00 0.00 C ATOM 0 H PHE A 10 -2.134 -1.698 2.813 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.838 -2.063 5.455 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.626 -4.062 5.218 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.137 -2.460 5.709 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.905 -4.730 2.804 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.629 -1.205 4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.480 -4.639 0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.204 -1.112 2.433 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.114 -2.834 0.704 1.00 0.00 H new ATOM 126 N GLU A 11 0.115 -3.437 2.880 1.00 0.00 N ATOM 127 CA GLU A 11 0.973 -4.443 2.277 1.00 0.00 C ATOM 128 C GLU A 11 2.091 -4.837 3.245 1.00 0.00 C ATOM 129 O GLU A 11 2.079 -4.436 4.408 1.00 0.00 O ATOM 130 CB GLU A 11 1.547 -3.949 0.948 1.00 0.00 C ATOM 131 CG GLU A 11 0.533 -4.121 -0.185 1.00 0.00 C ATOM 132 CD GLU A 11 1.205 -4.676 -1.443 1.00 0.00 C ATOM 133 OE1 GLU A 11 2.288 -4.154 -1.784 1.00 0.00 O ATOM 134 OE2 GLU A 11 0.621 -5.608 -2.035 1.00 0.00 O ATOM 0 H GLU A 11 -0.014 -2.595 2.319 1.00 0.00 H new ATOM 0 HA GLU A 11 0.371 -5.328 2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.825 -2.899 1.036 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.457 -4.501 0.713 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.263 -4.794 0.134 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.068 -3.161 -0.410 1.00 0.00 H new