USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.312 2.673 -2.790 1.00 0.00 N ATOM 2 CA GLU A 1 -11.595 3.294 -1.470 1.00 0.00 C ATOM 3 C GLU A 1 -10.331 3.388 -0.623 1.00 0.00 C ATOM 4 O GLU A 1 -10.033 4.435 -0.048 1.00 0.00 O ATOM 5 CB GLU A 1 -12.651 2.453 -0.752 1.00 0.00 C ATOM 6 CG GLU A 1 -13.449 3.230 0.281 1.00 0.00 C ATOM 7 CD GLU A 1 -13.718 2.425 1.538 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.780 1.759 2.028 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.863 2.460 2.032 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.190 2.622 -3.345 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.612 3.248 -3.301 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.935 1.714 -2.649 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.963 4.308 -1.623 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.336 2.038 -1.491 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.161 1.611 -0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.907 4.138 0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.398 3.541 -0.157 1.00 0.00 H new ATOM 18 N GLU A 2 -9.590 2.287 -0.551 1.00 0.00 N ATOM 19 CA GLU A 2 -8.357 2.245 0.226 1.00 0.00 C ATOM 20 C GLU A 2 -7.244 1.556 -0.559 1.00 0.00 C ATOM 21 O GLU A 2 -7.468 1.054 -1.661 1.00 0.00 O ATOM 22 CB GLU A 2 -8.590 1.518 1.553 1.00 0.00 C ATOM 23 CG GLU A 2 -7.996 2.237 2.752 1.00 0.00 C ATOM 24 CD GLU A 2 -7.354 1.286 3.743 1.00 0.00 C ATOM 25 OE1 GLU A 2 -6.183 0.907 3.530 1.00 0.00 O ATOM 26 OE2 GLU A 2 -8.023 0.922 4.734 1.00 0.00 O ATOM 0 H GLU A 2 -9.822 1.412 -1.021 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.050 3.270 0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.662 1.396 1.707 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.161 0.518 1.490 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.251 2.955 2.408 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.779 2.806 3.254 1.00 0.00 H new ATOM 33 N LEU A 3 -6.047 1.537 0.016 1.00 0.00 N ATOM 34 CA LEU A 3 -4.900 0.910 -0.631 1.00 0.00 C ATOM 35 C LEU A 3 -4.337 -0.219 0.232 1.00 0.00 C ATOM 36 O LEU A 3 -4.209 -0.073 1.448 1.00 0.00 O ATOM 37 CB LEU A 3 -3.811 1.951 -0.901 1.00 0.00 C ATOM 38 CG LEU A 3 -2.687 1.488 -1.831 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.094 1.659 -3.286 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.406 2.255 -1.539 1.00 0.00 C ATOM 0 H LEU A 3 -5.845 1.948 0.928 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.234 0.487 -1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.276 2.837 -1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.373 2.252 0.051 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.503 0.429 -1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.283 1.325 -3.932 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.986 1.065 -3.487 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.306 2.710 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.617 1.914 -2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.577 3.321 -1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.105 2.081 -0.506 1.00 0.00 H new ATOM 52 N PRO A 4 -3.992 -1.363 -0.385 1.00 0.00 N ATOM 53 CA PRO A 4 -3.441 -2.516 0.332 1.00 0.00 C ATOM 54 C PRO A 4 -2.268 -2.134 1.230 1.00 0.00 C ATOM 55 O PRO A 4 -1.982 -2.814 2.215 1.00 0.00 O ATOM 56 CB PRO A 4 -2.979 -3.466 -0.786 1.00 0.00 C ATOM 57 CG PRO A 4 -3.052 -2.671 -2.049 1.00 0.00 C ATOM 58 CD PRO A 4 -4.107 -1.629 -1.825 1.00 0.00 C ATOM 0 HA PRO A 4 -4.178 -2.962 1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.964 -3.820 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.619 -4.347 -0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.091 -2.210 -2.275 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.307 -3.308 -2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.925 -0.733 -2.419 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.099 -1.992 -2.092 1.00 0.00 H new ATOM 66 N TRP A 5 -1.593 -1.041 0.886 1.00 0.00 N ATOM 67 CA TRP A 5 -0.454 -0.571 1.665 1.00 0.00 C ATOM 68 C TRP A 5 -0.479 0.947 1.803 1.00 0.00 C ATOM 69 O TRP A 5 -1.414 1.607 1.351 1.00 0.00 O ATOM 70 CB TRP A 5 0.857 -1.014 1.013 1.00 0.00 C ATOM 71 CG TRP A 5 1.031 -0.504 -0.386 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.458 0.734 -0.757 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.777 -1.219 -1.595 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.487 0.833 -2.127 1.00 0.00 N ATOM 75 CE2 TRP A 5 1.072 -0.356 -2.664 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.329 -2.507 -1.872 1.00 0.00 C ATOM 77 CZ2 TRP A 5 0.934 -0.746 -3.995 1.00 0.00 C ATOM 78 CZ3 TRP A 5 0.190 -2.896 -3.190 1.00 0.00 C ATOM 79 CH2 TRP A 5 0.492 -2.017 -4.239 1.00 0.00 C ATOM 0 H TRP A 5 -1.815 -0.465 0.074 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.522 -1.010 2.660 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.692 -0.669 1.623 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.898 -2.103 1.002 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.734 1.524 -0.074 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.771 1.657 -2.657 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.094 -3.191 -1.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.168 -0.069 -4.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.157 -3.894 -3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.373 -2.350 -5.260 1.00 0.00 H new ATOM 90 N ASP A 6 0.556 1.496 2.433 1.00 0.00 N ATOM 91 CA ASP A 6 0.652 2.938 2.632 1.00 0.00 C ATOM 92 C ASP A 6 1.821 3.517 1.843 1.00 0.00 C ATOM 93 O ASP A 6 1.672 4.514 1.135 1.00 0.00 O ATOM 94 CB ASP A 6 0.815 3.259 4.119 1.00 0.00 C ATOM 95 CG ASP A 6 -0.489 3.138 4.883 1.00 0.00 C ATOM 96 OD1 ASP A 6 -1.028 2.014 4.964 1.00 0.00 O ATOM 97 OD2 ASP A 6 -0.971 4.167 5.400 1.00 0.00 O ATOM 0 H ASP A 6 1.339 0.964 2.814 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.270 3.393 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.552 2.585 4.555 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.205 4.271 4.229 1.00 0.00 H new ATOM 102 N GLU A 7 2.985 2.889 1.970 1.00 0.00 N ATOM 103 CA GLU A 7 4.179 3.343 1.269 1.00 0.00 C ATOM 104 C GLU A 7 5.046 2.160 0.847 1.00 0.00 C ATOM 105 O GLU A 7 6.064 1.868 1.476 1.00 0.00 O ATOM 106 CB GLU A 7 4.988 4.292 2.157 1.00 0.00 C ATOM 107 CG GLU A 7 5.435 3.667 3.468 1.00 0.00 C ATOM 108 CD GLU A 7 5.369 4.639 4.629 1.00 0.00 C ATOM 109 OE1 GLU A 7 5.378 5.863 4.380 1.00 0.00 O ATOM 110 OE2 GLU A 7 5.309 4.177 5.788 1.00 0.00 O ATOM 0 H GLU A 7 3.126 2.064 2.552 1.00 0.00 H new ATOM 0 HA GLU A 7 3.862 3.876 0.373 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.866 4.630 1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.387 5.176 2.372 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.808 2.803 3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.456 3.302 3.362 1.00 0.00 H new ATOM 117 N LEU A 8 4.638 1.485 -0.221 1.00 0.00 N ATOM 118 CA LEU A 8 5.377 0.335 -0.729 1.00 0.00 C ATOM 119 C LEU A 8 6.211 0.721 -1.947 1.00 0.00 C ATOM 120 O LEU A 8 7.284 0.163 -2.180 1.00 0.00 O ATOM 121 CB LEU A 8 4.415 -0.798 -1.093 1.00 0.00 C ATOM 122 CG LEU A 8 4.993 -2.208 -0.953 1.00 0.00 C ATOM 123 CD1 LEU A 8 3.889 -3.210 -0.656 1.00 0.00 C ATOM 124 CD2 LEU A 8 5.747 -2.600 -2.214 1.00 0.00 C ATOM 0 H LEU A 8 3.798 1.714 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 8 6.050 -0.009 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.530 -0.720 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.085 -0.658 -2.122 1.00 0.00 H new ATOM 0 HG LEU A 8 5.693 -2.213 -0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.319 -4.207 -0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.391 -2.938 0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.164 -3.204 -1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.152 -3.605 -2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.067 -2.578 -3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.563 -1.898 -2.383 1.00 0.00 H new ATOM 136 N ASP A 9 5.710 1.680 -2.719 1.00 0.00 N ATOM 137 CA ASP A 9 6.408 2.143 -3.913 1.00 0.00 C ATOM 138 C ASP A 9 7.708 2.858 -3.549 1.00 0.00 C ATOM 139 O ASP A 9 8.581 3.046 -4.398 1.00 0.00 O ATOM 140 CB ASP A 9 5.506 3.076 -4.724 1.00 0.00 C ATOM 141 CG ASP A 9 5.063 2.457 -6.036 1.00 0.00 C ATOM 142 OD1 ASP A 9 5.872 1.733 -6.654 1.00 0.00 O ATOM 143 OD2 ASP A 9 3.908 2.696 -6.445 1.00 0.00 O ATOM 0 H ASP A 9 4.824 2.151 -2.539 1.00 0.00 H new ATOM 0 HA ASP A 9 6.657 1.271 -4.518 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.628 3.333 -4.132 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.038 4.006 -4.926 1.00 0.00 H new ATOM 148 N LEU A 10 7.834 3.257 -2.284 1.00 0.00 N ATOM 149 CA LEU A 10 9.030 3.952 -1.815 1.00 0.00 C ATOM 150 C LEU A 10 9.134 5.337 -2.444 1.00 0.00 C ATOM 151 O LEU A 10 10.221 5.784 -2.812 1.00 0.00 O ATOM 152 CB LEU A 10 10.284 3.135 -2.136 1.00 0.00 C ATOM 153 CG LEU A 10 10.207 1.653 -1.757 1.00 0.00 C ATOM 154 CD1 LEU A 10 10.667 0.779 -2.914 1.00 0.00 C ATOM 155 CD2 LEU A 10 11.040 1.375 -0.514 1.00 0.00 C ATOM 0 H LEU A 10 7.123 3.111 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 10 8.951 4.068 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.485 3.211 -3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.133 3.583 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 10 9.168 1.410 -1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.605 -0.270 -2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.028 0.955 -3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.698 1.025 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.973 0.317 -0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.080 1.637 -0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 10 10.664 1.972 0.317 1.00 0.00 H new ATOM 167 N GLY A 11 7.996 6.014 -2.566 1.00 0.00 N ATOM 168 CA GLY A 11 7.980 7.341 -3.150 1.00 0.00 C ATOM 169 C GLY A 11 6.808 8.173 -2.669 1.00 0.00 C ATOM 170 O GLY A 11 6.460 9.159 -3.352 1.00 0.00 O ATOM 171 OXT GLY A 11 6.239 7.839 -1.609 1.00 0.00 O ATOM 0 H GLY A 11 7.084 5.666 -2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.910 7.854 -2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.940 7.256 -4.236 1.00 0.00 H new TER 175 GLY A 11