USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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 GLU N :NH3+ 148:sc= 0.0277 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.993 7.124 0.888 1.00 0.00 N ATOM 2 CA GLU A 1 -8.652 6.129 -0.161 1.00 0.00 C ATOM 3 C GLU A 1 -8.275 4.785 0.456 1.00 0.00 C ATOM 4 O GLU A 1 -7.820 4.723 1.598 1.00 0.00 O ATOM 5 CB GLU A 1 -7.491 6.677 -0.995 1.00 0.00 C ATOM 6 CG GLU A 1 -7.912 7.187 -2.363 1.00 0.00 C ATOM 7 CD GLU A 1 -8.406 8.621 -2.323 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.616 9.510 -1.945 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.583 8.852 -2.670 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.722 8.075 0.566 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.017 7.099 1.070 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.480 6.896 1.763 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.523 5.964 -0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.011 7.487 -0.446 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.745 5.893 -1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.068 7.116 -3.049 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.699 6.546 -2.759 1.00 0.00 H new ATOM 18 N GLU A 2 -8.467 3.714 -0.307 1.00 0.00 N ATOM 19 CA GLU A 2 -8.147 2.372 0.164 1.00 0.00 C ATOM 20 C GLU A 2 -7.044 1.747 -0.683 1.00 0.00 C ATOM 21 O GLU A 2 -7.238 1.467 -1.866 1.00 0.00 O ATOM 22 CB GLU A 2 -9.395 1.487 0.127 1.00 0.00 C ATOM 23 CG GLU A 2 -9.255 0.206 0.934 1.00 0.00 C ATOM 24 CD GLU A 2 -9.022 0.467 2.409 1.00 0.00 C ATOM 25 OE1 GLU A 2 -9.339 1.583 2.872 1.00 0.00 O ATOM 26 OE2 GLU A 2 -8.522 -0.444 3.101 1.00 0.00 O ATOM 0 H GLU A 2 -8.843 3.750 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.792 2.449 1.192 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -10.245 2.055 0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.619 1.232 -0.909 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.156 -0.395 0.813 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.426 -0.380 0.537 1.00 0.00 H new ATOM 33 N LEU A 3 -5.884 1.530 -0.071 1.00 0.00 N ATOM 34 CA LEU A 3 -4.749 0.939 -0.768 1.00 0.00 C ATOM 35 C LEU A 3 -4.137 -0.196 0.052 1.00 0.00 C ATOM 36 O LEU A 3 -3.986 -0.079 1.268 1.00 0.00 O ATOM 37 CB LEU A 3 -3.691 2.006 -1.056 1.00 0.00 C ATOM 38 CG LEU A 3 -2.589 1.581 -2.027 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.100 1.612 -3.460 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.371 2.480 -1.873 1.00 0.00 C ATOM 0 H LEU A 3 -5.706 1.755 0.908 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.107 0.528 -1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.188 2.889 -1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.230 2.302 -0.114 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.294 0.558 -1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.302 1.307 -4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.943 0.928 -3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.421 2.623 -3.710 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.595 2.165 -2.571 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.651 3.512 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.992 2.408 -0.853 1.00 0.00 H new ATOM 52 N PRO A 4 -3.772 -1.313 -0.604 1.00 0.00 N ATOM 53 CA PRO A 4 -3.174 -2.469 0.071 1.00 0.00 C ATOM 54 C PRO A 4 -1.988 -2.079 0.949 1.00 0.00 C ATOM 55 O PRO A 4 -1.669 -2.768 1.919 1.00 0.00 O ATOM 56 CB PRO A 4 -2.715 -3.378 -1.082 1.00 0.00 C ATOM 57 CG PRO A 4 -2.836 -2.552 -2.321 1.00 0.00 C ATOM 58 CD PRO A 4 -3.912 -1.543 -2.047 1.00 0.00 C ATOM 0 HA PRO A 4 -3.883 -2.950 0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.688 -3.711 -0.933 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.335 -4.273 -1.146 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.892 -2.060 -2.555 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.094 -3.173 -3.179 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.765 -0.627 -2.620 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.901 -1.924 -2.303 1.00 0.00 H new ATOM 66 N TRP A 5 -1.336 -0.971 0.605 1.00 0.00 N ATOM 67 CA TRP A 5 -0.187 -0.495 1.366 1.00 0.00 C ATOM 68 C TRP A 5 -0.242 1.019 1.545 1.00 0.00 C ATOM 69 O TRP A 5 -1.211 1.666 1.149 1.00 0.00 O ATOM 70 CB TRP A 5 1.116 -0.892 0.668 1.00 0.00 C ATOM 71 CG TRP A 5 1.240 -0.339 -0.718 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.633 0.918 -1.066 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.968 -1.025 -1.939 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.625 1.056 -2.433 1.00 0.00 N ATOM 75 CE2 TRP A 5 1.217 -0.126 -2.993 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.539 -2.313 -2.240 1.00 0.00 C ATOM 77 CZ2 TRP A 5 1.049 -0.482 -4.329 1.00 0.00 C ATOM 78 CZ3 TRP A 5 0.368 -2.668 -3.564 1.00 0.00 C ATOM 79 CH2 TRP A 5 0.624 -1.754 -4.595 1.00 0.00 C ATOM 0 H TRP A 5 -1.584 -0.388 -0.194 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.218 -0.960 2.351 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.960 -0.547 1.266 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.180 -1.979 0.625 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.911 1.694 -0.368 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.881 1.899 -2.946 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.343 -3.024 -1.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.247 0.220 -5.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.032 -3.665 -3.808 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.483 -2.061 -5.621 1.00 0.00 H new ATOM 90 N ASP A 6 0.804 1.576 2.146 1.00 0.00 N ATOM 91 CA ASP A 6 0.877 3.014 2.380 1.00 0.00 C ATOM 92 C ASP A 6 2.132 3.607 1.747 1.00 0.00 C ATOM 93 O ASP A 6 2.059 4.588 1.004 1.00 0.00 O ATOM 94 CB ASP A 6 0.861 3.309 3.881 1.00 0.00 C ATOM 95 CG ASP A 6 0.111 4.584 4.214 1.00 0.00 C ATOM 96 OD1 ASP A 6 -1.012 4.765 3.698 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.648 5.404 4.989 1.00 0.00 O ATOM 0 H ASP A 6 1.614 1.053 2.480 1.00 0.00 H new ATOM 0 HA ASP A 6 0.006 3.476 1.916 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.401 2.473 4.408 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.886 3.389 4.243 1.00 0.00 H new ATOM 102 N GLU A 7 3.279 3.007 2.043 1.00 0.00 N ATOM 103 CA GLU A 7 4.549 3.478 1.500 1.00 0.00 C ATOM 104 C GLU A 7 5.367 2.320 0.939 1.00 0.00 C ATOM 105 O GLU A 7 6.596 2.350 0.961 1.00 0.00 O ATOM 106 CB GLU A 7 5.350 4.206 2.580 1.00 0.00 C ATOM 107 CG GLU A 7 5.043 5.692 2.668 1.00 0.00 C ATOM 108 CD GLU A 7 4.078 6.023 3.791 1.00 0.00 C ATOM 109 OE1 GLU A 7 3.361 5.108 4.247 1.00 0.00 O ATOM 110 OE2 GLU A 7 4.041 7.197 4.214 1.00 0.00 O ATOM 0 H GLU A 7 3.357 2.195 2.655 1.00 0.00 H new ATOM 0 HA GLU A 7 4.332 4.171 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.146 3.744 3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.414 4.074 2.382 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.972 6.243 2.818 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.622 6.029 1.721 1.00 0.00 H new ATOM 117 N LEU A 8 4.677 1.300 0.439 1.00 0.00 N ATOM 118 CA LEU A 8 5.342 0.133 -0.129 1.00 0.00 C ATOM 119 C LEU A 8 5.927 0.453 -1.501 1.00 0.00 C ATOM 120 O LEU A 8 6.959 -0.092 -1.890 1.00 0.00 O ATOM 121 CB LEU A 8 4.361 -1.036 -0.240 1.00 0.00 C ATOM 122 CG LEU A 8 5.008 -2.403 -0.472 1.00 0.00 C ATOM 123 CD1 LEU A 8 4.175 -3.502 0.170 1.00 0.00 C ATOM 124 CD2 LEU A 8 5.181 -2.663 -1.961 1.00 0.00 C ATOM 0 H LEU A 8 3.658 1.258 0.416 1.00 0.00 H new ATOM 0 HA LEU A 8 6.158 -0.148 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.769 -1.082 0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.670 -0.834 -1.058 1.00 0.00 H new ATOM 0 HG LEU A 8 5.993 -2.403 -0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.650 -4.468 -0.005 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.101 -3.323 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.177 -3.504 -0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.643 -3.639 -2.109 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.207 -2.645 -2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.818 -1.891 -2.393 1.00 0.00 H new ATOM 136 N ASP A 9 5.259 1.343 -2.230 1.00 0.00 N ATOM 137 CA ASP A 9 5.714 1.736 -3.558 1.00 0.00 C ATOM 138 C ASP A 9 5.325 3.182 -3.859 1.00 0.00 C ATOM 139 O ASP A 9 5.077 3.541 -5.009 1.00 0.00 O ATOM 140 CB ASP A 9 5.124 0.802 -4.619 1.00 0.00 C ATOM 141 CG ASP A 9 6.192 0.051 -5.387 1.00 0.00 C ATOM 142 OD1 ASP A 9 6.772 0.635 -6.326 1.00 0.00 O ATOM 143 OD2 ASP A 9 6.450 -1.125 -5.050 1.00 0.00 O ATOM 0 H ASP A 9 4.403 1.804 -1.923 1.00 0.00 H new ATOM 0 HA ASP A 9 6.801 1.659 -3.582 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.456 0.087 -4.139 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.521 1.384 -5.316 1.00 0.00 H new ATOM 148 N LEU A 10 5.275 4.004 -2.816 1.00 0.00 N ATOM 149 CA LEU A 10 4.916 5.410 -2.968 1.00 0.00 C ATOM 150 C LEU A 10 6.159 6.268 -3.180 1.00 0.00 C ATOM 151 O LEU A 10 6.111 7.288 -3.870 1.00 0.00 O ATOM 152 CB LEU A 10 4.147 5.896 -1.737 1.00 0.00 C ATOM 153 CG LEU A 10 2.908 6.742 -2.040 1.00 0.00 C ATOM 154 CD1 LEU A 10 3.287 7.980 -2.837 1.00 0.00 C ATOM 155 CD2 LEU A 10 1.873 5.918 -2.792 1.00 0.00 C ATOM 0 H LEU A 10 5.478 3.722 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 10 4.278 5.505 -3.847 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.842 5.028 -1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.823 6.480 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 10 2.472 7.065 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.393 8.568 -3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.992 8.581 -2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.748 7.680 -3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.998 6.534 -3.000 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.300 5.566 -3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.578 5.062 -2.185 1.00 0.00 H new ATOM 167 N GLY A 11 7.270 5.852 -2.583 1.00 0.00 N ATOM 168 CA GLY A 11 8.508 6.595 -2.719 1.00 0.00 C ATOM 169 C GLY A 11 9.733 5.712 -2.576 1.00 0.00 C ATOM 170 O GLY A 11 9.603 4.603 -2.017 1.00 0.00 O ATOM 171 OXT GLY A 11 10.823 6.130 -3.021 1.00 0.00 O ATOM 0 H GLY A 11 7.335 5.013 -2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.529 7.085 -3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.541 7.382 -1.965 1.00 0.00 H new TER 175 GLY A 11