USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 59 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+ -127:sc= 0.112 (180deg=-0.638) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0158 X(o=-0.016,f=-0.015) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.772 2.648 5.771 1.00 0.00 N ATOM 2 CA ASP A 1 -3.866 2.487 4.829 1.00 0.00 C ATOM 3 C ASP A 1 -3.403 1.614 3.661 1.00 0.00 C ATOM 4 O ASP A 1 -2.325 1.025 3.711 1.00 0.00 O ATOM 5 CB ASP A 1 -4.307 3.838 4.262 1.00 0.00 C ATOM 6 CG ASP A 1 -3.375 4.432 3.205 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.356 3.873 2.087 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.703 5.432 3.538 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.092 2.380 6.724 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.978 2.038 5.489 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.462 3.641 5.776 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.701 2.027 5.357 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.300 3.725 3.827 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.398 4.548 5.084 1.00 0.00 H new ATOM 12 N LYS A 2 -4.241 1.557 2.637 1.00 0.00 N ATOM 13 CA LYS A 2 -3.932 0.767 1.458 1.00 0.00 C ATOM 14 C LYS A 2 -4.061 1.644 0.211 1.00 0.00 C ATOM 15 O LYS A 2 -5.159 2.071 -0.141 1.00 0.00 O ATOM 16 CB LYS A 2 -4.799 -0.493 1.415 1.00 0.00 C ATOM 17 CG LYS A 2 -4.306 -1.463 0.339 1.00 0.00 C ATOM 18 CD LYS A 2 -4.873 -2.866 0.564 1.00 0.00 C ATOM 19 CE LYS A 2 -6.308 -2.800 1.090 1.00 0.00 C ATOM 20 NZ LYS A 2 -7.004 -4.086 0.861 1.00 0.00 N ATOM 0 H LYS A 2 -5.135 2.046 2.599 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.901 0.416 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.781 -0.984 2.388 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.835 -0.219 1.215 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.602 -1.101 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.217 -1.501 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.850 -3.426 -0.371 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.246 -3.406 1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.301 -2.568 2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.847 -1.994 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.977 -4.024 1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.027 -4.291 -0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.498 -4.848 1.356 1.00 0.00 H new ATOM 30 N ASN A 3 -2.922 1.887 -0.422 1.00 0.00 N ATOM 31 CA ASN A 3 -2.894 2.705 -1.622 1.00 0.00 C ATOM 32 C ASN A 3 -2.267 1.905 -2.766 1.00 0.00 C ATOM 33 O ASN A 3 -2.920 1.643 -3.775 1.00 0.00 O ATOM 34 CB ASN A 3 -2.051 3.965 -1.410 1.00 0.00 C ATOM 35 CG ASN A 3 -2.903 5.227 -1.568 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.526 5.463 -2.589 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.893 6.022 -0.501 1.00 0.00 N ATOM 0 H ASN A 3 -2.013 1.532 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.919 2.991 -1.858 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.604 3.945 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.231 3.983 -2.128 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.429 6.890 -0.506 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.349 5.764 0.322 1.00 0.00 H new ATOM 43 N GLY A 4 -1.009 1.540 -2.570 1.00 0.00 N ATOM 44 CA GLY A 4 -0.287 0.775 -3.573 1.00 0.00 C ATOM 45 C GLY A 4 1.189 1.174 -3.608 1.00 0.00 C ATOM 46 O GLY A 4 2.048 0.360 -3.944 1.00 0.00 O ATOM 0 H GLY A 4 -0.471 1.760 -1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.375 -0.290 -3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.735 0.939 -4.553 1.00 0.00 H new ATOM 50 N ASP A 5 1.440 2.428 -3.259 1.00 0.00 N ATOM 51 CA ASP A 5 2.797 2.945 -3.247 1.00 0.00 C ATOM 52 C ASP A 5 3.040 3.699 -1.939 1.00 0.00 C ATOM 53 O ASP A 5 4.069 3.512 -1.292 1.00 0.00 O ATOM 54 CB ASP A 5 3.025 3.920 -4.404 1.00 0.00 C ATOM 55 CG ASP A 5 2.259 5.239 -4.298 1.00 0.00 C ATOM 56 OD1 ASP A 5 1.022 5.166 -4.135 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.928 6.292 -4.383 1.00 0.00 O ATOM 0 H ASP A 5 0.725 3.101 -2.982 1.00 0.00 H new ATOM 0 HA ASP A 5 3.480 2.101 -3.346 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.091 4.140 -4.469 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.744 3.428 -5.335 1.00 0.00 H new ATOM 61 N GLY A 6 2.074 4.536 -1.588 1.00 0.00 N ATOM 62 CA GLY A 6 2.170 5.320 -0.368 1.00 0.00 C ATOM 63 C GLY A 6 2.533 4.433 0.826 1.00 0.00 C ATOM 64 O GLY A 6 3.651 4.499 1.334 1.00 0.00 O ATOM 0 H GLY A 6 1.221 4.688 -2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.923 6.098 -0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.221 5.822 -0.178 1.00 0.00 H new ATOM 68 N GLU A 7 1.567 3.626 1.239 1.00 0.00 N ATOM 69 CA GLU A 7 1.771 2.728 2.363 1.00 0.00 C ATOM 70 C GLU A 7 2.706 1.585 1.966 1.00 0.00 C ATOM 71 O GLU A 7 2.261 0.570 1.432 1.00 0.00 O ATOM 72 CB GLU A 7 0.438 2.189 2.884 1.00 0.00 C ATOM 73 CG GLU A 7 -0.659 3.253 2.788 1.00 0.00 C ATOM 74 CD GLU A 7 -0.102 4.644 3.101 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.201 4.879 4.291 1.00 0.00 O ATOM 76 OE2 GLU A 7 0.007 5.441 2.144 1.00 0.00 O ATOM 0 H GLU A 7 0.641 3.575 0.815 1.00 0.00 H new ATOM 0 HA GLU A 7 2.239 3.290 3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.148 1.309 2.309 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.551 1.870 3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.090 3.247 1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.464 3.015 3.483 1.00 0.00 H new ATOM 81 N VAL A 8 3.987 1.788 2.242 1.00 0.00 N ATOM 82 CA VAL A 8 4.990 0.786 1.920 1.00 0.00 C ATOM 83 C VAL A 8 4.527 -0.020 0.704 1.00 0.00 C ATOM 84 O VAL A 8 4.629 -1.246 0.693 1.00 0.00 O ATOM 85 CB VAL A 8 5.269 -0.087 3.145 1.00 0.00 C ATOM 86 CG1 VAL A 8 4.027 -0.885 3.545 1.00 0.00 C ATOM 87 CG2 VAL A 8 6.461 -1.014 2.897 1.00 0.00 C ATOM 0 H VAL A 8 4.353 2.631 2.685 1.00 0.00 H new ATOM 0 HA VAL A 8 5.934 1.262 1.655 1.00 0.00 H new ATOM 0 HB VAL A 8 5.524 0.572 3.975 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.253 -1.497 4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.215 -0.198 3.784 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.727 -1.529 2.719 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.638 -1.624 3.783 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.247 -1.662 2.047 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.348 -0.417 2.684 1.00 0.00 H new ATOM 97 N SER A 9 4.028 0.701 -0.289 1.00 0.00 N ATOM 98 CA SER A 9 3.550 0.068 -1.506 1.00 0.00 C ATOM 99 C SER A 9 2.738 -1.183 -1.162 1.00 0.00 C ATOM 100 O SER A 9 2.223 -1.307 -0.051 1.00 0.00 O ATOM 101 CB SER A 9 4.711 -0.292 -2.433 1.00 0.00 C ATOM 102 OG SER A 9 5.717 0.718 -2.447 1.00 0.00 O ATOM 0 H SER A 9 3.944 1.717 -0.276 1.00 0.00 H new ATOM 0 HA SER A 9 2.909 0.777 -2.030 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.150 -1.237 -2.113 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.334 -0.442 -3.445 1.00 0.00 H new ATOM 0 HG SER A 9 6.442 0.449 -3.050 1.00 0.00 H new ATOM 107 N PHE A 10 2.650 -2.079 -2.134 1.00 0.00 N ATOM 108 CA PHE A 10 1.911 -3.316 -1.947 1.00 0.00 C ATOM 109 C PHE A 10 0.450 -3.032 -1.591 1.00 0.00 C ATOM 110 O PHE A 10 -0.051 -1.936 -1.834 1.00 0.00 O ATOM 111 CB PHE A 10 2.571 -4.061 -0.785 1.00 0.00 C ATOM 112 CG PHE A 10 3.138 -5.429 -1.167 1.00 0.00 C ATOM 113 CD1 PHE A 10 4.263 -5.513 -1.926 1.00 0.00 C ATOM 114 CD2 PHE A 10 2.517 -6.565 -0.746 1.00 0.00 C ATOM 115 CE1 PHE A 10 4.790 -6.783 -2.281 1.00 0.00 C ATOM 116 CE2 PHE A 10 3.043 -7.835 -1.101 1.00 0.00 C ATOM 117 CZ PHE A 10 4.168 -7.917 -1.860 1.00 0.00 C ATOM 0 H PHE A 10 3.078 -1.973 -3.054 1.00 0.00 H new ATOM 0 HA PHE A 10 1.927 -3.902 -2.866 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.375 -3.445 -0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.839 -4.192 0.012 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.757 -4.612 -2.260 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.624 -6.500 -0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.683 -6.848 -2.884 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.549 -8.736 -0.768 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.568 -8.883 -2.129 1.00 0.00 H new ATOM 126 N GLU A 11 -0.193 -4.041 -1.021 1.00 0.00 N ATOM 127 CA GLU A 11 -1.586 -3.914 -0.628 1.00 0.00 C ATOM 128 C GLU A 11 -1.692 -3.635 0.872 1.00 0.00 C ATOM 129 O GLU A 11 -2.314 -4.400 1.607 1.00 0.00 O ATOM 130 CB GLU A 11 -2.379 -5.165 -1.011 1.00 0.00 C ATOM 131 CG GLU A 11 -2.703 -5.174 -2.506 1.00 0.00 C ATOM 132 CD GLU A 11 -3.360 -3.860 -2.932 1.00 0.00 C ATOM 133 OE1 GLU A 11 -4.594 -3.758 -2.754 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.615 -2.987 -3.427 1.00 0.00 O ATOM 0 H GLU A 11 0.225 -4.950 -0.822 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.019 -3.070 -1.165 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.806 -6.056 -0.754 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.303 -5.204 -0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.789 -5.330 -3.079 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.368 -6.007 -2.733 1.00 0.00 H new ATOM 139 N GLU A 12 -1.074 -2.537 1.282 1.00 0.00 N ATOM 140 CA GLU A 12 -1.092 -2.147 2.682 1.00 0.00 C ATOM 141 C GLU A 12 -2.414 -1.459 3.026 1.00 0.00 C ATOM 142 O GLU A 12 -3.173 -1.948 3.862 1.00 0.00 O ATOM 143 CB GLU A 12 0.098 -1.244 3.014 1.00 0.00 C ATOM 144 CG GLU A 12 1.027 -1.912 4.029 1.00 0.00 C ATOM 145 CD GLU A 12 1.390 -0.946 5.159 1.00 0.00 C ATOM 146 OE1 GLU A 12 0.534 -0.089 5.470 1.00 0.00 O ATOM 147 OE2 GLU A 12 2.514 -1.086 5.686 1.00 0.00 O ATOM 0 H GLU A 12 -0.558 -1.905 0.670 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.005 -3.047 3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.652 -1.017 2.103 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.261 -0.296 3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.543 -2.796 4.443 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.935 -2.250 3.529 1.00 0.00 H new TER 152 GLU A 12