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 -11.624 3.804 -2.034 1.00 0.00 N ATOM 2 CA GLU A 1 -10.360 3.925 -2.808 1.00 0.00 C ATOM 3 C GLU A 1 -9.142 3.750 -1.903 1.00 0.00 C ATOM 4 O GLU A 1 -8.272 4.619 -1.840 1.00 0.00 O ATOM 5 CB GLU A 1 -10.330 5.299 -3.479 1.00 0.00 C ATOM 6 CG GLU A 1 -11.155 5.373 -4.752 1.00 0.00 C ATOM 7 CD GLU A 1 -11.739 6.750 -4.991 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.985 7.740 -4.886 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.951 6.840 -5.282 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.435 3.927 -2.673 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.671 2.864 -1.591 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.651 4.536 -1.296 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.323 3.139 -3.562 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.696 6.046 -2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.297 5.559 -3.710 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.531 5.095 -5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.964 4.644 -4.699 1.00 0.00 H new ATOM 18 N GLU A 2 -9.089 2.622 -1.205 1.00 0.00 N ATOM 19 CA GLU A 2 -7.979 2.332 -0.304 1.00 0.00 C ATOM 20 C GLU A 2 -6.830 1.663 -1.053 1.00 0.00 C ATOM 21 O GLU A 2 -6.998 1.198 -2.180 1.00 0.00 O ATOM 22 CB GLU A 2 -8.446 1.433 0.843 1.00 0.00 C ATOM 23 CG GLU A 2 -7.769 1.739 2.169 1.00 0.00 C ATOM 24 CD GLU A 2 -7.237 0.495 2.853 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.996 -0.489 2.971 1.00 0.00 O ATOM 26 OE2 GLU A 2 -6.059 0.505 3.271 1.00 0.00 O ATOM 0 H GLU A 2 -9.801 1.893 -1.245 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.621 3.277 0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.524 1.540 0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.256 0.393 0.579 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -6.948 2.436 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.480 2.236 2.829 1.00 0.00 H new ATOM 33 N LEU A 3 -5.663 1.621 -0.419 1.00 0.00 N ATOM 34 CA LEU A 3 -4.487 1.008 -1.026 1.00 0.00 C ATOM 35 C LEU A 3 -3.950 -0.127 -0.156 1.00 0.00 C ATOM 36 O LEU A 3 -3.893 -0.006 1.068 1.00 0.00 O ATOM 37 CB LEU A 3 -3.395 2.060 -1.244 1.00 0.00 C ATOM 38 CG LEU A 3 -2.209 1.595 -2.088 1.00 0.00 C ATOM 39 CD1 LEU A 3 -2.547 1.656 -3.569 1.00 0.00 C ATOM 40 CD2 LEU A 3 -0.978 2.438 -1.786 1.00 0.00 C ATOM 0 H LEU A 3 -5.506 2.003 0.513 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.782 0.592 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.842 2.932 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.025 2.384 -0.271 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.990 0.559 -1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.689 1.321 -4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.400 1.010 -3.774 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.794 2.681 -3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.143 2.093 -2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.188 3.483 -2.015 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.721 2.342 -0.731 1.00 0.00 H new ATOM 52 N PRO A 4 -3.547 -1.250 -0.777 1.00 0.00 N ATOM 53 CA PRO A 4 -3.014 -2.408 -0.055 1.00 0.00 C ATOM 54 C PRO A 4 -1.882 -2.031 0.897 1.00 0.00 C ATOM 55 O PRO A 4 -1.661 -2.698 1.908 1.00 0.00 O ATOM 56 CB PRO A 4 -2.495 -3.335 -1.167 1.00 0.00 C ATOM 57 CG PRO A 4 -2.509 -2.517 -2.416 1.00 0.00 C ATOM 58 CD PRO A 4 -3.579 -1.483 -2.226 1.00 0.00 C ATOM 0 HA PRO A 4 -3.774 -2.870 0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.489 -3.690 -0.943 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.128 -4.216 -1.269 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.540 -2.048 -2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.718 -3.139 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.367 -0.573 -2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.553 -1.843 -2.557 1.00 0.00 H new ATOM 66 N TRP A 5 -1.170 -0.958 0.570 1.00 0.00 N ATOM 67 CA TRP A 5 -0.060 -0.495 1.399 1.00 0.00 C ATOM 68 C TRP A 5 -0.131 1.013 1.613 1.00 0.00 C ATOM 69 O TRP A 5 -1.077 1.668 1.177 1.00 0.00 O ATOM 70 CB TRP A 5 1.276 -0.867 0.753 1.00 0.00 C ATOM 71 CG TRP A 5 1.422 -0.345 -0.643 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.781 0.916 -1.012 1.00 0.00 C ATOM 73 CD2 TRP A 5 1.210 -1.071 -1.853 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.807 1.019 -2.383 1.00 0.00 N ATOM 75 CE2 TRP A 5 1.458 -0.191 -2.922 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.836 -2.382 -2.133 1.00 0.00 C ATOM 77 CZ2 TRP A 5 1.342 -0.585 -4.253 1.00 0.00 C ATOM 78 CZ3 TRP A 5 0.719 -2.776 -3.452 1.00 0.00 C ATOM 79 CH2 TRP A 5 0.972 -1.880 -4.499 1.00 0.00 C ATOM 0 H TRP A 5 -1.340 -0.392 -0.262 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.136 -0.985 2.370 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.089 -0.479 1.366 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.376 -1.952 0.741 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.012 1.719 -0.327 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.047 1.858 -2.911 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.640 -3.080 -1.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.537 0.105 -5.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.428 -3.791 -3.680 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.873 -2.217 -5.520 1.00 0.00 H new ATOM 90 N ASP A 6 0.878 1.557 2.287 1.00 0.00 N ATOM 91 CA ASP A 6 0.931 2.991 2.558 1.00 0.00 C ATOM 92 C ASP A 6 2.178 3.614 1.936 1.00 0.00 C ATOM 93 O ASP A 6 2.091 4.605 1.212 1.00 0.00 O ATOM 94 CB ASP A 6 0.916 3.247 4.066 1.00 0.00 C ATOM 95 CG ASP A 6 -0.483 3.197 4.647 1.00 0.00 C ATOM 96 OD1 ASP A 6 -1.259 4.147 4.411 1.00 0.00 O ATOM 97 OD2 ASP A 6 -0.804 2.206 5.339 1.00 0.00 O ATOM 0 H ASP A 6 1.669 1.028 2.655 1.00 0.00 H new ATOM 0 HA ASP A 6 0.052 3.454 2.110 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.540 2.505 4.564 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.357 4.223 4.270 1.00 0.00 H new ATOM 102 N GLU A 7 3.335 3.027 2.226 1.00 0.00 N ATOM 103 CA GLU A 7 4.599 3.527 1.695 1.00 0.00 C ATOM 104 C GLU A 7 5.451 2.386 1.149 1.00 0.00 C ATOM 105 O GLU A 7 6.675 2.390 1.290 1.00 0.00 O ATOM 106 CB GLU A 7 5.370 4.281 2.780 1.00 0.00 C ATOM 107 CG GLU A 7 6.603 5.003 2.260 1.00 0.00 C ATOM 108 CD GLU A 7 7.821 4.779 3.134 1.00 0.00 C ATOM 109 OE1 GLU A 7 7.922 5.438 4.190 1.00 0.00 O ATOM 110 OE2 GLU A 7 8.675 3.946 2.763 1.00 0.00 O ATOM 0 H GLU A 7 3.424 2.206 2.825 1.00 0.00 H new ATOM 0 HA GLU A 7 4.374 4.211 0.877 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.705 5.006 3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.671 3.577 3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.819 4.662 1.247 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.395 6.071 2.199 1.00 0.00 H new ATOM 117 N LEU A 8 4.798 1.411 0.526 1.00 0.00 N ATOM 118 CA LEU A 8 5.497 0.264 -0.042 1.00 0.00 C ATOM 119 C LEU A 8 5.776 0.478 -1.527 1.00 0.00 C ATOM 120 O LEU A 8 6.772 -0.013 -2.058 1.00 0.00 O ATOM 121 CB LEU A 8 4.675 -1.010 0.156 1.00 0.00 C ATOM 122 CG LEU A 8 5.427 -2.316 -0.109 1.00 0.00 C ATOM 123 CD1 LEU A 8 4.963 -3.403 0.848 1.00 0.00 C ATOM 124 CD2 LEU A 8 5.232 -2.756 -1.552 1.00 0.00 C ATOM 0 H LEU A 8 3.786 1.392 0.402 1.00 0.00 H new ATOM 0 HA LEU A 8 6.450 0.157 0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.300 -1.026 1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.807 -0.969 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 8 6.490 -2.143 0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.509 -4.324 0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.152 -3.089 1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.895 -3.576 0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.773 -3.686 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.171 -2.912 -1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.613 -1.985 -2.222 1.00 0.00 H new ATOM 136 N ASP A 9 4.891 1.213 -2.188 1.00 0.00 N ATOM 137 CA ASP A 9 5.040 1.494 -3.612 1.00 0.00 C ATOM 138 C ASP A 9 4.309 2.778 -3.992 1.00 0.00 C ATOM 139 O ASP A 9 3.137 2.749 -4.368 1.00 0.00 O ATOM 140 CB ASP A 9 4.508 0.324 -4.442 1.00 0.00 C ATOM 141 CG ASP A 9 5.605 -0.642 -4.849 1.00 0.00 C ATOM 142 OD1 ASP A 9 6.715 -0.174 -5.177 1.00 0.00 O ATOM 143 OD2 ASP A 9 5.352 -1.865 -4.839 1.00 0.00 O ATOM 0 H ASP A 9 4.062 1.626 -1.761 1.00 0.00 H new ATOM 0 HA ASP A 9 6.101 1.626 -3.823 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.751 -0.211 -3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.017 0.709 -5.336 1.00 0.00 H new ATOM 148 N LEU A 10 5.010 3.903 -3.891 1.00 0.00 N ATOM 149 CA LEU A 10 4.428 5.199 -4.223 1.00 0.00 C ATOM 150 C LEU A 10 5.185 5.856 -5.373 1.00 0.00 C ATOM 151 O LEU A 10 5.379 7.072 -5.388 1.00 0.00 O ATOM 152 CB LEU A 10 4.438 6.115 -2.995 1.00 0.00 C ATOM 153 CG LEU A 10 3.111 6.817 -2.701 1.00 0.00 C ATOM 154 CD1 LEU A 10 2.713 7.716 -3.861 1.00 0.00 C ATOM 155 CD2 LEU A 10 2.020 5.796 -2.417 1.00 0.00 C ATOM 0 H LEU A 10 5.981 3.943 -3.582 1.00 0.00 H new ATOM 0 HA LEU A 10 3.397 5.039 -4.538 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.721 5.525 -2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.210 6.872 -3.132 1.00 0.00 H new ATOM 0 HG LEU A 10 3.240 7.439 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.767 8.207 -3.633 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.484 8.470 -4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.603 7.117 -4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.083 6.313 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.893 5.148 -3.284 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.301 5.194 -1.553 1.00 0.00 H new ATOM 167 N GLY A 11 5.611 5.045 -6.336 1.00 0.00 N ATOM 168 CA GLY A 11 6.341 5.565 -7.476 1.00 0.00 C ATOM 169 C GLY A 11 7.825 5.262 -7.400 1.00 0.00 C ATOM 170 O GLY A 11 8.209 4.104 -7.668 1.00 0.00 O ATOM 171 OXT GLY A 11 8.604 6.183 -7.075 1.00 0.00 O ATOM 0 H GLY A 11 5.463 4.036 -6.347 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.932 5.137 -8.391 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.196 6.644 -7.536 1.00 0.00 H new TER 175 GLY A 11