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+ -178:sc= -10.1! (180deg=-10.2!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0232 X(o=-0.023,f=-0.073) USER MOD Single : A 9 SER OG : rot -64:sc= 0.411 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.682 -1.379 3.618 1.00 0.00 N ATOM 2 CA ASP A 1 1.673 0.069 3.733 1.00 0.00 C ATOM 3 C ASP A 1 2.700 0.660 2.764 1.00 0.00 C ATOM 4 O ASP A 1 3.783 1.072 3.177 1.00 0.00 O ATOM 5 CB ASP A 1 2.050 0.512 5.149 1.00 0.00 C ATOM 6 CG ASP A 1 2.694 -0.572 6.015 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.927 -1.412 6.535 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.937 -0.538 6.138 1.00 0.00 O ATOM 0 H1 ASP A 1 0.961 -1.782 4.250 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.472 -1.651 2.636 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.619 -1.743 3.885 1.00 0.00 H new ATOM 0 HA ASP A 1 0.667 0.419 3.501 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.737 1.356 5.079 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.153 0.872 5.652 1.00 0.00 H new ATOM 12 N LYS A 2 2.323 0.682 1.495 1.00 0.00 N ATOM 13 CA LYS A 2 3.197 1.215 0.464 1.00 0.00 C ATOM 14 C LYS A 2 2.775 2.648 0.134 1.00 0.00 C ATOM 15 O LYS A 2 2.277 2.917 -0.958 1.00 0.00 O ATOM 16 CB LYS A 2 3.220 0.286 -0.752 1.00 0.00 C ATOM 17 CG LYS A 2 4.648 -0.159 -1.076 1.00 0.00 C ATOM 18 CD LYS A 2 5.465 1.001 -1.650 1.00 0.00 C ATOM 19 CE LYS A 2 6.469 0.501 -2.692 1.00 0.00 C ATOM 20 NZ LYS A 2 7.537 1.503 -2.906 1.00 0.00 N ATOM 0 H LYS A 2 1.424 0.339 1.157 1.00 0.00 H new ATOM 0 HA LYS A 2 4.225 1.259 0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.598 -0.588 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.791 0.798 -1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.129 -0.536 -0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.623 -0.981 -1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.796 1.732 -2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.994 1.511 -0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.907 -0.441 -2.361 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.956 0.301 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.209 1.148 -3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.116 2.392 -3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.037 1.674 -2.010 1.00 0.00 H new ATOM 30 N ASN A 3 2.991 3.531 1.098 1.00 0.00 N ATOM 31 CA ASN A 3 2.640 4.931 0.924 1.00 0.00 C ATOM 32 C ASN A 3 1.239 5.174 1.489 1.00 0.00 C ATOM 33 O ASN A 3 0.628 6.207 1.221 1.00 0.00 O ATOM 34 CB ASN A 3 2.626 5.314 -0.557 1.00 0.00 C ATOM 35 CG ASN A 3 2.904 6.808 -0.738 1.00 0.00 C ATOM 36 OD1 ASN A 3 2.012 7.641 -0.703 1.00 0.00 O ATOM 37 ND2 ASN A 3 4.186 7.100 -0.934 1.00 0.00 N ATOM 0 H ASN A 3 3.405 3.304 2.002 1.00 0.00 H new ATOM 0 HA ASN A 3 3.384 5.534 1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 3 3.376 4.733 -1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.658 5.065 -0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.474 8.070 -1.066 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.882 6.354 -0.952 1.00 0.00 H new ATOM 43 N GLY A 4 0.770 4.205 2.261 1.00 0.00 N ATOM 44 CA GLY A 4 -0.547 4.300 2.866 1.00 0.00 C ATOM 45 C GLY A 4 -1.579 4.804 1.855 1.00 0.00 C ATOM 46 O GLY A 4 -2.551 5.460 2.229 1.00 0.00 O ATOM 0 H GLY A 4 1.279 3.349 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.849 3.323 3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.511 4.975 3.721 1.00 0.00 H new ATOM 50 N ASP A 5 -1.334 4.479 0.595 1.00 0.00 N ATOM 51 CA ASP A 5 -2.230 4.891 -0.473 1.00 0.00 C ATOM 52 C ASP A 5 -3.595 4.229 -0.271 1.00 0.00 C ATOM 53 O ASP A 5 -3.935 3.828 0.841 1.00 0.00 O ATOM 54 CB ASP A 5 -1.693 4.459 -1.839 1.00 0.00 C ATOM 55 CG ASP A 5 -2.005 5.419 -2.989 1.00 0.00 C ATOM 56 OD1 ASP A 5 -3.211 5.674 -3.204 1.00 0.00 O ATOM 57 OD2 ASP A 5 -1.034 5.876 -3.627 1.00 0.00 O ATOM 0 H ASP A 5 -0.528 3.935 0.289 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.312 5.978 -0.445 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.612 4.341 -1.767 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.105 3.479 -2.081 1.00 0.00 H new ATOM 61 N GLY A 6 -4.339 4.137 -1.363 1.00 0.00 N ATOM 62 CA GLY A 6 -5.659 3.531 -1.318 1.00 0.00 C ATOM 63 C GLY A 6 -5.574 2.060 -0.908 1.00 0.00 C ATOM 64 O GLY A 6 -5.481 1.747 0.278 1.00 0.00 O ATOM 0 H GLY A 6 -4.054 4.471 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.288 4.073 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.134 3.613 -2.296 1.00 0.00 H new ATOM 68 N GLU A 7 -5.609 1.195 -1.912 1.00 0.00 N ATOM 69 CA GLU A 7 -5.537 -0.236 -1.670 1.00 0.00 C ATOM 70 C GLU A 7 -4.077 -0.684 -1.568 1.00 0.00 C ATOM 71 O GLU A 7 -3.708 -1.732 -2.095 1.00 0.00 O ATOM 72 CB GLU A 7 -6.274 -1.014 -2.761 1.00 0.00 C ATOM 73 CG GLU A 7 -5.452 -1.064 -4.050 1.00 0.00 C ATOM 74 CD GLU A 7 -6.359 -1.201 -5.274 1.00 0.00 C ATOM 75 OE1 GLU A 7 -7.513 -0.729 -5.181 1.00 0.00 O ATOM 76 OE2 GLU A 7 -5.878 -1.775 -6.275 1.00 0.00 O ATOM 0 H GLU A 7 -5.686 1.458 -2.894 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.030 -0.450 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.477 -2.028 -2.416 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -7.238 -0.545 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.851 -0.159 -4.138 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.759 -1.904 -4.011 1.00 0.00 H new ATOM 81 N VAL A 8 -3.288 0.132 -0.886 1.00 0.00 N ATOM 82 CA VAL A 8 -1.877 -0.167 -0.707 1.00 0.00 C ATOM 83 C VAL A 8 -1.423 0.331 0.666 1.00 0.00 C ATOM 84 O VAL A 8 -0.275 0.737 0.837 1.00 0.00 O ATOM 85 CB VAL A 8 -1.066 0.432 -1.857 1.00 0.00 C ATOM 86 CG1 VAL A 8 0.423 0.492 -1.506 1.00 0.00 C ATOM 87 CG2 VAL A 8 -1.293 -0.347 -3.154 1.00 0.00 C ATOM 0 H VAL A 8 -3.599 1.000 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.709 -1.244 -0.733 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.414 1.453 -2.015 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.977 0.922 -2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.563 1.111 -0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.791 -0.515 -1.307 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.704 0.100 -3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.987 -1.384 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.350 -0.314 -3.418 1.00 0.00 H new ATOM 97 N SER A 9 -2.349 0.282 1.613 1.00 0.00 N ATOM 98 CA SER A 9 -2.060 0.722 2.967 1.00 0.00 C ATOM 99 C SER A 9 -1.616 -0.468 3.821 1.00 0.00 C ATOM 100 O SER A 9 -0.991 -0.288 4.865 1.00 0.00 O ATOM 101 CB SER A 9 -3.277 1.403 3.597 1.00 0.00 C ATOM 102 OG SER A 9 -4.402 1.400 2.723 1.00 0.00 O ATOM 0 H SER A 9 -3.300 -0.056 1.469 1.00 0.00 H new ATOM 0 HA SER A 9 -1.251 1.452 2.924 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.537 0.894 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.023 2.430 3.858 1.00 0.00 H new ATOM 0 HG SER A 9 -4.200 1.937 1.928 1.00 0.00 H new ATOM 107 N PHE A 10 -1.958 -1.656 3.346 1.00 0.00 N ATOM 108 CA PHE A 10 -1.603 -2.875 4.052 1.00 0.00 C ATOM 109 C PHE A 10 -0.467 -3.611 3.339 1.00 0.00 C ATOM 110 O PHE A 10 -0.127 -4.737 3.702 1.00 0.00 O ATOM 111 CB PHE A 10 -2.847 -3.767 4.060 1.00 0.00 C ATOM 112 CG PHE A 10 -3.754 -3.577 2.843 1.00 0.00 C ATOM 113 CD1 PHE A 10 -3.508 -4.268 1.696 1.00 0.00 C ATOM 114 CD2 PHE A 10 -4.808 -2.720 2.906 1.00 0.00 C ATOM 115 CE1 PHE A 10 -4.351 -4.094 0.567 1.00 0.00 C ATOM 116 CE2 PHE A 10 -5.651 -2.544 1.777 1.00 0.00 C ATOM 117 CZ PHE A 10 -5.405 -3.235 0.631 1.00 0.00 C ATOM 0 H PHE A 10 -2.478 -1.801 2.480 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.268 -2.636 5.061 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.534 -4.810 4.108 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.421 -3.565 4.964 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.671 -4.949 1.645 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.004 -2.172 3.816 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.156 -4.643 -0.342 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.487 -1.862 1.828 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.046 -3.102 -0.228 1.00 0.00 H new ATOM 126 N GLU A 11 0.090 -2.946 2.339 1.00 0.00 N ATOM 127 CA GLU A 11 1.181 -3.522 1.571 1.00 0.00 C ATOM 128 C GLU A 11 2.361 -3.849 2.489 1.00 0.00 C ATOM 129 O GLU A 11 2.235 -3.793 3.712 1.00 0.00 O ATOM 130 CB GLU A 11 1.610 -2.587 0.440 1.00 0.00 C ATOM 131 CG GLU A 11 0.802 -2.856 -0.831 1.00 0.00 C ATOM 132 CD GLU A 11 1.680 -2.726 -2.077 1.00 0.00 C ATOM 133 OE1 GLU A 11 2.000 -1.570 -2.429 1.00 0.00 O ATOM 134 OE2 GLU A 11 2.011 -3.786 -2.651 1.00 0.00 O ATOM 0 H GLU A 11 -0.194 -2.012 2.042 1.00 0.00 H new ATOM 0 HA GLU A 11 0.830 -4.449 1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.474 -1.551 0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.672 -2.722 0.235 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.372 -3.857 -0.788 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.030 -2.154 -0.893 1.00 0.00 H new