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+ -169:sc= -0.0288 (180deg=-0.183) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.549 6.917 -0.722 1.00 0.00 N ATOM 2 CA GLU A 1 -8.308 6.889 0.557 1.00 0.00 C ATOM 3 C GLU A 1 -8.194 5.527 1.237 1.00 0.00 C ATOM 4 O GLU A 1 -8.237 5.430 2.463 1.00 0.00 O ATOM 5 CB GLU A 1 -9.775 7.208 0.258 1.00 0.00 C ATOM 6 CG GLU A 1 -10.009 8.650 -0.163 1.00 0.00 C ATOM 7 CD GLU A 1 -11.400 9.142 0.189 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.361 8.748 -0.504 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.527 9.921 1.158 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.487 7.896 -1.068 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.591 6.544 -0.565 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.038 6.331 -1.429 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.891 7.631 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.129 6.545 -0.532 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.373 6.995 1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.269 9.290 0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.857 8.740 -1.239 1.00 0.00 H new ATOM 18 N GLU A 2 -8.046 4.480 0.432 1.00 0.00 N ATOM 19 CA GLU A 2 -7.923 3.125 0.956 1.00 0.00 C ATOM 20 C GLU A 2 -7.043 2.270 0.051 1.00 0.00 C ATOM 21 O GLU A 2 -7.468 1.841 -1.021 1.00 0.00 O ATOM 22 CB GLU A 2 -9.304 2.482 1.098 1.00 0.00 C ATOM 23 CG GLU A 2 -9.371 1.417 2.179 1.00 0.00 C ATOM 24 CD GLU A 2 -10.546 1.612 3.119 1.00 0.00 C ATOM 25 OE1 GLU A 2 -10.409 2.383 4.092 1.00 0.00 O ATOM 26 OE2 GLU A 2 -11.605 0.993 2.880 1.00 0.00 O ATOM 0 H GLU A 2 -8.008 4.544 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.455 3.184 1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -10.036 3.259 1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.589 2.038 0.144 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.443 0.435 1.712 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.445 1.429 2.754 1.00 0.00 H new ATOM 33 N LEU A 3 -5.811 2.026 0.489 1.00 0.00 N ATOM 34 CA LEU A 3 -4.870 1.223 -0.283 1.00 0.00 C ATOM 35 C LEU A 3 -4.356 0.042 0.541 1.00 0.00 C ATOM 36 O LEU A 3 -4.035 0.191 1.720 1.00 0.00 O ATOM 37 CB LEU A 3 -3.695 2.087 -0.745 1.00 0.00 C ATOM 38 CG LEU A 3 -2.787 1.440 -1.792 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.459 1.446 -3.157 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.448 2.160 -1.852 1.00 0.00 C ATOM 0 H LEU A 3 -5.442 2.373 1.374 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.393 0.832 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.087 3.019 -1.153 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.092 2.348 0.125 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.608 0.405 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.799 0.982 -3.890 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.393 0.887 -3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.667 2.473 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.814 1.687 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.608 3.205 -2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.961 2.105 -0.878 1.00 0.00 H new ATOM 52 N PRO A 4 -4.273 -1.155 -0.071 1.00 0.00 N ATOM 53 CA PRO A 4 -3.796 -2.362 0.611 1.00 0.00 C ATOM 54 C PRO A 4 -2.464 -2.145 1.324 1.00 0.00 C ATOM 55 O PRO A 4 -2.165 -2.811 2.313 1.00 0.00 O ATOM 56 CB PRO A 4 -3.642 -3.393 -0.520 1.00 0.00 C ATOM 57 CG PRO A 4 -3.789 -2.625 -1.794 1.00 0.00 C ATOM 58 CD PRO A 4 -4.633 -1.430 -1.467 1.00 0.00 C ATOM 0 HA PRO A 4 -4.487 -2.677 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.671 -3.886 -0.470 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.400 -4.173 -0.444 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.816 -2.321 -2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.260 -3.235 -2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.408 -0.585 -2.117 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.696 -1.643 -1.577 1.00 0.00 H new ATOM 66 N TRP A 5 -1.670 -1.209 0.815 1.00 0.00 N ATOM 67 CA TRP A 5 -0.371 -0.907 1.410 1.00 0.00 C ATOM 68 C TRP A 5 -0.158 0.599 1.516 1.00 0.00 C ATOM 69 O TRP A 5 -0.676 1.369 0.706 1.00 0.00 O ATOM 70 CB TRP A 5 0.752 -1.539 0.586 1.00 0.00 C ATOM 71 CG TRP A 5 0.781 -1.072 -0.836 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.332 0.080 -1.308 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.236 -1.749 -1.970 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.159 0.164 -2.669 1.00 0.00 N ATOM 75 CE2 TRP A 5 0.489 -0.950 -3.100 1.00 0.00 C ATOM 76 CE3 TRP A 5 -0.441 -2.954 -2.134 1.00 0.00 C ATOM 77 CZ2 TRP A 5 0.085 -1.322 -4.379 1.00 0.00 C ATOM 78 CZ3 TRP A 5 -0.843 -3.326 -3.404 1.00 0.00 C ATOM 79 CH2 TRP A 5 -0.579 -2.512 -4.513 1.00 0.00 C ATOM 0 H TRP A 5 -1.901 -0.648 -0.005 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.353 -1.329 2.415 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.709 -1.311 1.055 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.639 -2.623 0.602 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.832 0.820 -0.701 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.478 0.931 -3.261 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.649 -3.587 -1.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.288 -0.695 -5.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.369 -4.259 -3.543 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.905 -2.829 -5.492 1.00 0.00 H new ATOM 90 N ASP A 6 0.604 1.015 2.523 1.00 0.00 N ATOM 91 CA ASP A 6 0.884 2.430 2.738 1.00 0.00 C ATOM 92 C ASP A 6 2.061 2.892 1.883 1.00 0.00 C ATOM 93 O ASP A 6 3.082 3.342 2.404 1.00 0.00 O ATOM 94 CB ASP A 6 1.175 2.694 4.217 1.00 0.00 C ATOM 95 CG ASP A 6 2.296 1.824 4.750 1.00 0.00 C ATOM 96 OD1 ASP A 6 3.089 1.311 3.935 1.00 0.00 O ATOM 97 OD2 ASP A 6 2.382 1.658 5.986 1.00 0.00 O ATOM 0 H ASP A 6 1.039 0.392 3.203 1.00 0.00 H new ATOM 0 HA ASP A 6 0.002 2.998 2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.438 3.743 4.351 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.271 2.515 4.800 1.00 0.00 H new ATOM 102 N GLU A 7 1.910 2.780 0.567 1.00 0.00 N ATOM 103 CA GLU A 7 2.958 3.188 -0.364 1.00 0.00 C ATOM 104 C GLU A 7 4.285 2.513 -0.030 1.00 0.00 C ATOM 105 O GLU A 7 5.116 3.074 0.682 1.00 0.00 O ATOM 106 CB GLU A 7 3.127 4.709 -0.336 1.00 0.00 C ATOM 107 CG GLU A 7 2.178 5.442 -1.271 1.00 0.00 C ATOM 108 CD GLU A 7 2.458 5.151 -2.732 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.106 4.046 -3.195 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.030 6.028 -3.414 1.00 0.00 O ATOM 0 H GLU A 7 1.071 2.410 0.120 1.00 0.00 H new ATOM 0 HA GLU A 7 2.658 2.877 -1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.969 5.065 0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.154 4.958 -0.605 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.152 5.157 -1.038 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.258 6.515 -1.096 1.00 0.00 H new ATOM 117 N LEU A 8 4.476 1.304 -0.550 1.00 0.00 N ATOM 118 CA LEU A 8 5.704 0.555 -0.307 1.00 0.00 C ATOM 119 C LEU A 8 6.839 1.071 -1.185 1.00 0.00 C ATOM 120 O LEU A 8 8.009 1.001 -0.807 1.00 0.00 O ATOM 121 CB LEU A 8 5.476 -0.934 -0.570 1.00 0.00 C ATOM 122 CG LEU A 8 5.042 -1.283 -1.994 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.253 -1.421 -2.903 1.00 0.00 C ATOM 124 CD2 LEU A 8 4.218 -2.562 -2.001 1.00 0.00 C ATOM 0 H LEU A 8 3.798 0.823 -1.141 1.00 0.00 H new ATOM 0 HA LEU A 8 5.986 0.694 0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.397 -1.472 -0.346 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.718 -1.297 0.124 1.00 0.00 H new ATOM 0 HG LEU A 8 4.421 -0.472 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.924 -1.670 -3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.803 -0.480 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.901 -2.213 -2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.917 -2.796 -3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.815 -3.382 -1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.330 -2.426 -1.384 1.00 0.00 H new ATOM 136 N ASP A 9 6.488 1.590 -2.357 1.00 0.00 N ATOM 137 CA ASP A 9 7.478 2.117 -3.287 1.00 0.00 C ATOM 138 C ASP A 9 7.864 3.546 -2.920 1.00 0.00 C ATOM 139 O ASP A 9 9.005 3.964 -3.123 1.00 0.00 O ATOM 140 CB ASP A 9 6.938 2.075 -4.719 1.00 0.00 C ATOM 141 CG ASP A 9 8.006 2.384 -5.749 1.00 0.00 C ATOM 142 OD1 ASP A 9 8.296 3.581 -5.963 1.00 0.00 O ATOM 143 OD2 ASP A 9 8.552 1.431 -6.343 1.00 0.00 O ATOM 0 H ASP A 9 5.524 1.657 -2.685 1.00 0.00 H new ATOM 0 HA ASP A 9 8.368 1.491 -3.223 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.520 1.088 -4.918 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.123 2.792 -4.818 1.00 0.00 H new ATOM 148 N LEU A 10 6.906 4.292 -2.381 1.00 0.00 N ATOM 149 CA LEU A 10 7.145 5.676 -1.986 1.00 0.00 C ATOM 150 C LEU A 10 7.804 5.743 -0.612 1.00 0.00 C ATOM 151 O LEU A 10 8.629 6.618 -0.349 1.00 0.00 O ATOM 152 CB LEU A 10 5.831 6.460 -1.975 1.00 0.00 C ATOM 153 CG LEU A 10 5.934 7.901 -2.475 1.00 0.00 C ATOM 154 CD1 LEU A 10 4.576 8.402 -2.939 1.00 0.00 C ATOM 155 CD2 LEU A 10 6.492 8.804 -1.384 1.00 0.00 C ATOM 0 H LEU A 10 5.957 3.962 -2.207 1.00 0.00 H new ATOM 0 HA LEU A 10 7.820 6.125 -2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.104 5.929 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.441 6.471 -0.957 1.00 0.00 H new ATOM 0 HG LEU A 10 6.617 7.924 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.668 9.429 -3.292 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.213 7.771 -3.750 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.871 8.365 -2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.559 9.826 -1.757 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.833 8.776 -0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.485 8.457 -1.097 1.00 0.00 H new ATOM 167 N GLY A 11 7.433 4.814 0.262 1.00 0.00 N ATOM 168 CA GLY A 11 7.995 4.785 1.598 1.00 0.00 C ATOM 169 C GLY A 11 8.020 3.387 2.187 1.00 0.00 C ATOM 170 O GLY A 11 9.127 2.870 2.443 1.00 0.00 O ATOM 171 OXT GLY A 11 6.931 2.812 2.396 1.00 0.00 O ATOM 0 H GLY A 11 6.752 4.080 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.010 5.183 1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.414 5.439 2.248 1.00 0.00 H new TER 175 GLY A 11