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 Set 1.1: A 1 ASP N :NH3+ 158:sc= 0.347 (180deg=-1.3) USER MOD Set 1.2: A 9 SER OG : rot -74:sc= 0.769! USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.014 X(o=-0.014,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.086 1.141 -0.108 1.00 0.00 N ATOM 2 CA ASP A 1 2.831 1.443 1.102 1.00 0.00 C ATOM 3 C ASP A 1 1.896 1.352 2.309 1.00 0.00 C ATOM 4 O ASP A 1 2.166 1.939 3.355 1.00 0.00 O ATOM 5 CB ASP A 1 3.406 2.861 1.056 1.00 0.00 C ATOM 6 CG ASP A 1 4.739 3.043 1.783 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.779 2.828 1.124 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.688 3.392 2.983 1.00 0.00 O ATOM 0 H1 ASP A 1 2.578 1.548 -0.929 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.015 0.110 -0.224 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.132 1.548 -0.039 1.00 0.00 H new ATOM 0 HA ASP A 1 3.647 0.725 1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.536 3.150 0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.677 3.546 1.489 1.00 0.00 H new ATOM 12 N LYS A 2 0.813 0.610 2.123 1.00 0.00 N ATOM 13 CA LYS A 2 -0.165 0.434 3.184 1.00 0.00 C ATOM 14 C LYS A 2 -0.154 1.665 4.091 1.00 0.00 C ATOM 15 O LYS A 2 0.150 1.564 5.278 1.00 0.00 O ATOM 16 CB LYS A 2 0.083 -0.880 3.927 1.00 0.00 C ATOM 17 CG LYS A 2 -1.159 -1.309 4.711 1.00 0.00 C ATOM 18 CD LYS A 2 -1.059 -0.879 6.176 1.00 0.00 C ATOM 19 CE LYS A 2 -2.182 0.093 6.541 1.00 0.00 C ATOM 20 NZ LYS A 2 -2.656 -0.156 7.920 1.00 0.00 N ATOM 0 H LYS A 2 0.592 0.124 1.254 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.169 0.354 2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.355 -1.659 3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.925 -0.763 4.609 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.048 -0.869 4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.274 -2.391 4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.109 -1.757 6.820 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.093 -0.407 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.826 1.119 6.453 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.009 -0.019 5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.418 0.513 8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.015 -1.129 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.868 -0.027 8.587 1.00 0.00 H new ATOM 30 N ASN A 3 -0.488 2.802 3.496 1.00 0.00 N ATOM 31 CA ASN A 3 -0.522 4.052 4.236 1.00 0.00 C ATOM 32 C ASN A 3 -1.299 5.095 3.432 1.00 0.00 C ATOM 33 O ASN A 3 -2.491 5.297 3.657 1.00 0.00 O ATOM 34 CB ASN A 3 0.891 4.590 4.470 1.00 0.00 C ATOM 35 CG ASN A 3 1.318 4.394 5.927 1.00 0.00 C ATOM 36 OD1 ASN A 3 0.621 4.756 6.860 1.00 0.00 O ATOM 37 ND2 ASN A 3 2.501 3.802 6.068 1.00 0.00 N ATOM 0 H ASN A 3 -0.737 2.883 2.510 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.000 3.863 5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.592 4.080 3.810 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.927 5.649 4.216 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.875 3.626 7.000 1.00 0.00 H new ATOM 0 HD22 ASN A 3 3.034 3.524 5.244 1.00 0.00 H new ATOM 43 N GLY A 4 -0.591 5.732 2.510 1.00 0.00 N ATOM 44 CA GLY A 4 -1.200 6.750 1.671 1.00 0.00 C ATOM 45 C GLY A 4 -1.013 6.421 0.188 1.00 0.00 C ATOM 46 O GLY A 4 -1.513 7.138 -0.678 1.00 0.00 O ATOM 0 H GLY A 4 0.398 5.563 2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.263 6.826 1.899 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.756 7.721 1.891 1.00 0.00 H new ATOM 50 N ASP A 5 -0.291 5.338 -0.059 1.00 0.00 N ATOM 51 CA ASP A 5 -0.032 4.905 -1.422 1.00 0.00 C ATOM 52 C ASP A 5 -1.131 3.936 -1.862 1.00 0.00 C ATOM 53 O ASP A 5 -0.941 3.161 -2.798 1.00 0.00 O ATOM 54 CB ASP A 5 1.309 4.177 -1.524 1.00 0.00 C ATOM 55 CG ASP A 5 2.228 4.668 -2.644 1.00 0.00 C ATOM 56 OD1 ASP A 5 1.705 4.866 -3.762 1.00 0.00 O ATOM 57 OD2 ASP A 5 3.434 4.833 -2.358 1.00 0.00 O ATOM 0 H ASP A 5 0.123 4.747 0.662 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.011 5.790 -2.058 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.833 4.278 -0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.118 3.114 -1.671 1.00 0.00 H new ATOM 61 N GLY A 6 -2.256 4.011 -1.167 1.00 0.00 N ATOM 62 CA GLY A 6 -3.385 3.150 -1.474 1.00 0.00 C ATOM 63 C GLY A 6 -3.507 2.019 -0.451 1.00 0.00 C ATOM 64 O GLY A 6 -2.632 1.158 -0.365 1.00 0.00 O ATOM 0 H GLY A 6 -2.410 4.655 -0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.303 3.738 -1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.266 2.730 -2.473 1.00 0.00 H new ATOM 68 N GLU A 7 -4.599 2.058 0.298 1.00 0.00 N ATOM 69 CA GLU A 7 -4.846 1.047 1.312 1.00 0.00 C ATOM 70 C GLU A 7 -4.072 -0.232 0.987 1.00 0.00 C ATOM 71 O GLU A 7 -4.080 -0.693 -0.153 1.00 0.00 O ATOM 72 CB GLU A 7 -6.343 0.763 1.449 1.00 0.00 C ATOM 73 CG GLU A 7 -6.883 0.057 0.204 1.00 0.00 C ATOM 74 CD GLU A 7 -8.394 -0.157 0.306 1.00 0.00 C ATOM 75 OE1 GLU A 7 -8.791 -1.029 1.110 1.00 0.00 O ATOM 76 OE2 GLU A 7 -9.119 0.555 -0.422 1.00 0.00 O ATOM 0 H GLU A 7 -5.322 2.773 0.223 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.493 1.428 2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.520 0.144 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.882 1.698 1.604 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.655 0.650 -0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.384 -0.904 0.081 1.00 0.00 H new ATOM 81 N VAL A 8 -3.423 -0.770 2.010 1.00 0.00 N ATOM 82 CA VAL A 8 -2.646 -1.986 1.846 1.00 0.00 C ATOM 83 C VAL A 8 -2.058 -2.025 0.435 1.00 0.00 C ATOM 84 O VAL A 8 -2.204 -3.019 -0.275 1.00 0.00 O ATOM 85 CB VAL A 8 -3.512 -3.207 2.167 1.00 0.00 C ATOM 86 CG1 VAL A 8 -4.361 -3.609 0.960 1.00 0.00 C ATOM 87 CG2 VAL A 8 -2.651 -4.378 2.647 1.00 0.00 C ATOM 0 H VAL A 8 -3.420 -0.386 2.955 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.811 -2.003 2.546 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.189 -2.935 2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.967 -4.479 1.215 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.013 -2.781 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.709 -3.854 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.290 -5.233 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.939 -4.650 1.868 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.110 -4.087 3.547 1.00 0.00 H new ATOM 97 N SER A 9 -1.405 -0.932 0.070 1.00 0.00 N ATOM 98 CA SER A 9 -0.793 -0.828 -1.245 1.00 0.00 C ATOM 99 C SER A 9 0.417 -1.761 -1.334 1.00 0.00 C ATOM 100 O SER A 9 1.558 -1.313 -1.238 1.00 0.00 O ATOM 101 CB SER A 9 -0.377 0.612 -1.546 1.00 0.00 C ATOM 102 OG SER A 9 -0.354 1.419 -0.371 1.00 0.00 O ATOM 0 H SER A 9 -1.286 -0.110 0.662 1.00 0.00 H new ATOM 0 HA SER A 9 -1.530 -1.127 -1.990 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.611 0.615 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.068 1.045 -2.270 1.00 0.00 H new ATOM 0 HG SER A 9 -1.272 1.620 -0.094 1.00 0.00 H new ATOM 107 N PHE A 10 0.125 -3.041 -1.515 1.00 0.00 N ATOM 108 CA PHE A 10 1.174 -4.040 -1.618 1.00 0.00 C ATOM 109 C PHE A 10 2.084 -4.010 -0.388 1.00 0.00 C ATOM 110 O PHE A 10 3.175 -4.575 -0.405 1.00 0.00 O ATOM 111 CB PHE A 10 2.001 -3.693 -2.859 1.00 0.00 C ATOM 112 CG PHE A 10 1.389 -4.184 -4.172 1.00 0.00 C ATOM 113 CD1 PHE A 10 1.168 -5.512 -4.365 1.00 0.00 C ATOM 114 CD2 PHE A 10 1.065 -3.292 -5.146 1.00 0.00 C ATOM 115 CE1 PHE A 10 0.600 -5.968 -5.584 1.00 0.00 C ATOM 116 CE2 PHE A 10 0.497 -3.748 -6.365 1.00 0.00 C ATOM 117 CZ PHE A 10 0.277 -5.076 -6.558 1.00 0.00 C ATOM 0 H PHE A 10 -0.823 -3.409 -1.593 1.00 0.00 H new ATOM 0 HA PHE A 10 0.735 -5.035 -1.686 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.124 -2.611 -2.910 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.997 -4.123 -2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.425 -6.220 -3.591 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.240 -2.237 -4.993 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.425 -7.023 -5.737 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.240 -3.040 -7.139 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.155 -5.422 -7.485 1.00 0.00 H new ATOM 126 N GLU A 11 1.600 -3.342 0.649 1.00 0.00 N ATOM 127 CA GLU A 11 2.356 -3.229 1.885 1.00 0.00 C ATOM 128 C GLU A 11 1.516 -3.719 3.067 1.00 0.00 C ATOM 129 O GLU A 11 0.450 -4.303 2.876 1.00 0.00 O ATOM 130 CB GLU A 11 2.831 -1.792 2.109 1.00 0.00 C ATOM 131 CG GLU A 11 4.230 -1.581 1.528 1.00 0.00 C ATOM 132 CD GLU A 11 5.076 -0.693 2.442 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.481 -0.108 3.373 1.00 0.00 O ATOM 134 OE2 GLU A 11 6.297 -0.617 2.190 1.00 0.00 O ATOM 0 H GLU A 11 0.694 -2.874 0.659 1.00 0.00 H new ATOM 0 HA GLU A 11 3.241 -3.861 1.806 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.132 -1.097 1.644 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.839 -1.570 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.721 -2.545 1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.153 -1.124 0.541 1.00 0.00 H new