USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -0.065 -1.188 -0.718 1.00 0.00 N ATOM 8 CA CYS A 2 -0.753 -2.297 0.011 1.00 0.00 C ATOM 9 C CYS A 2 -1.896 -1.746 0.868 1.00 0.00 C ATOM 10 O CYS A 2 -2.300 -0.609 0.736 1.00 0.00 O ATOM 11 CB CYS A 2 0.320 -2.935 0.906 1.00 0.00 C ATOM 12 SG CYS A 2 1.677 -3.589 -0.123 1.00 0.00 S ATOM 0 HA CYS A 2 -1.188 -3.020 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.707 -2.196 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.118 -3.738 1.499 1.00 0.00 H new ATOM 17 N ARG A 3 -2.440 -2.561 1.740 1.00 0.00 N ATOM 18 CA ARG A 3 -3.569 -2.092 2.596 1.00 0.00 C ATOM 19 C ARG A 3 -3.024 -1.456 3.874 1.00 0.00 C ATOM 20 O ARG A 3 -3.017 -2.043 4.937 1.00 0.00 O ATOM 21 CB ARG A 3 -4.352 -3.370 2.939 1.00 0.00 C ATOM 22 CG ARG A 3 -4.882 -4.017 1.655 1.00 0.00 C ATOM 23 CD ARG A 3 -6.376 -3.714 1.504 1.00 0.00 C ATOM 24 NE ARG A 3 -7.036 -4.487 2.592 1.00 0.00 N ATOM 25 CZ ARG A 3 -7.145 -5.783 2.496 1.00 0.00 C ATOM 26 NH1 ARG A 3 -8.105 -6.308 1.788 1.00 0.00 N ATOM 27 NH2 ARG A 3 -6.299 -6.555 3.121 1.00 0.00 N ATOM 0 H ARG A 3 -2.150 -3.527 1.894 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.188 -1.345 2.098 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.707 -4.070 3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.181 -3.131 3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.335 -3.637 0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.721 -5.095 1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.574 -2.647 1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.744 -4.018 0.524 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.403 -4.003 3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.773 -5.705 1.308 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.188 -7.322 1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.554 -6.145 3.684 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.383 -7.569 3.047 1.00 0.00 H new ATOM 41 N TRP A 4 -2.574 -0.220 3.777 1.00 0.00 N ATOM 42 CA TRP A 4 -2.060 0.476 5.006 1.00 0.00 C ATOM 43 C TRP A 4 -2.268 1.991 4.870 1.00 0.00 C ATOM 44 O TRP A 4 -2.984 2.458 3.999 1.00 0.00 O ATOM 45 CB TRP A 4 -0.545 0.161 5.007 1.00 0.00 C ATOM 46 CG TRP A 4 -0.097 -0.235 6.368 1.00 0.00 C ATOM 47 CD1 TRP A 4 -0.647 0.180 7.538 1.00 0.00 C ATOM 48 CD2 TRP A 4 0.998 -1.121 6.723 1.00 0.00 C ATOM 49 NE1 TRP A 4 0.048 -0.406 8.582 1.00 0.00 N ATOM 50 CE2 TRP A 4 1.072 -1.211 8.126 1.00 0.00 C ATOM 51 CE3 TRP A 4 1.931 -1.845 5.959 1.00 0.00 C ATOM 52 CZ2 TRP A 4 2.026 -1.997 8.755 1.00 0.00 C ATOM 53 CZ3 TRP A 4 2.900 -2.642 6.590 1.00 0.00 C ATOM 54 CH2 TRP A 4 2.949 -2.711 7.987 1.00 0.00 C ATOM 0 H TRP A 4 -2.541 0.327 2.917 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.565 0.154 5.917 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.334 -0.642 4.300 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.014 1.035 4.673 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.485 0.854 7.637 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.170 -0.261 9.568 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.902 -1.788 4.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.055 -2.057 9.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.608 -3.202 5.997 1.00 0.00 H new ATOM 0 HH2 TRP A 4 3.701 -3.316 8.471 1.00 0.00 H new ATOM 65 N LEU A 5 -1.651 2.765 5.721 1.00 0.00 N ATOM 66 CA LEU A 5 -1.836 4.243 5.662 1.00 0.00 C ATOM 67 C LEU A 5 -0.947 4.842 4.580 1.00 0.00 C ATOM 68 O LEU A 5 -0.018 4.212 4.104 1.00 0.00 O ATOM 69 CB LEU A 5 -1.390 4.754 7.044 1.00 0.00 C ATOM 70 CG LEU A 5 -2.499 4.498 8.068 1.00 0.00 C ATOM 71 CD1 LEU A 5 -1.882 4.286 9.451 1.00 0.00 C ATOM 72 CD2 LEU A 5 -3.442 5.706 8.111 1.00 0.00 C ATOM 0 H LEU A 5 -1.025 2.436 6.456 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.865 4.518 5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.474 4.250 7.351 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.166 5.820 6.994 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.058 3.608 7.781 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.673 4.104 10.178 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.211 3.428 9.422 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.321 5.175 9.740 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.232 5.525 8.840 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.881 6.596 8.397 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.884 5.858 7.126 1.00 0.00 H new ATOM 84 N ARG A 6 -1.235 6.043 4.151 1.00 0.00 N ATOM 85 CA ARG A 6 -0.414 6.666 3.067 1.00 0.00 C ATOM 86 C ARG A 6 1.021 6.902 3.537 1.00 0.00 C ATOM 87 O ARG A 6 1.904 7.152 2.740 1.00 0.00 O ATOM 88 CB ARG A 6 -1.098 8.014 2.786 1.00 0.00 C ATOM 89 CG ARG A 6 -0.505 8.636 1.516 1.00 0.00 C ATOM 90 CD ARG A 6 -0.397 10.155 1.679 1.00 0.00 C ATOM 91 NE ARG A 6 0.945 10.504 1.136 1.00 0.00 N ATOM 92 CZ ARG A 6 1.938 10.744 1.950 1.00 0.00 C ATOM 93 NH1 ARG A 6 1.953 11.847 2.651 1.00 0.00 N ATOM 94 NH2 ARG A 6 2.912 9.884 2.066 1.00 0.00 N ATOM 0 H ARG A 6 -2.000 6.619 4.502 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.357 6.028 2.185 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.172 7.870 2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.959 8.687 3.632 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.480 8.212 1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.132 8.398 0.657 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.189 10.668 1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.488 10.448 2.725 1.00 0.00 H new ATOM 0 HE ARG A 6 1.089 10.556 0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.190 12.518 2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.727 12.036 3.287 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.899 9.022 1.520 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.686 10.073 2.702 1.00 0.00 H new ATOM 108 N GLY A 7 1.275 6.814 4.819 1.00 0.00 N ATOM 109 CA GLY A 7 2.671 7.015 5.320 1.00 0.00 C ATOM 110 C GLY A 7 3.401 5.672 5.447 1.00 0.00 C ATOM 111 O GLY A 7 4.335 5.537 6.212 1.00 0.00 O ATOM 0 H GLY A 7 0.580 6.613 5.538 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.217 7.668 4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.647 7.514 6.289 1.00 0.00 H new ATOM 115 N ASP A 8 2.988 4.679 4.698 1.00 0.00 N ATOM 116 CA ASP A 8 3.667 3.351 4.771 1.00 0.00 C ATOM 117 C ASP A 8 4.681 3.205 3.625 1.00 0.00 C ATOM 118 O ASP A 8 5.148 4.177 3.069 1.00 0.00 O ATOM 119 CB ASP A 8 2.543 2.315 4.654 1.00 0.00 C ATOM 120 CG ASP A 8 1.874 2.410 3.279 1.00 0.00 C ATOM 121 OD1 ASP A 8 1.901 3.477 2.695 1.00 0.00 O ATOM 122 OD2 ASP A 8 1.331 1.404 2.839 1.00 0.00 O ATOM 0 H ASP A 8 2.210 4.732 4.040 1.00 0.00 H new ATOM 0 HA ASP A 8 4.229 3.225 5.697 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.946 1.313 4.802 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.804 2.480 5.438 1.00 0.00 H new ATOM 127 N TRP A 9 5.022 1.991 3.268 1.00 0.00 N ATOM 128 CA TRP A 9 5.999 1.779 2.158 1.00 0.00 C ATOM 129 C TRP A 9 5.296 1.870 0.798 1.00 0.00 C ATOM 130 O TRP A 9 4.123 2.188 0.715 1.00 0.00 O ATOM 131 CB TRP A 9 6.550 0.369 2.376 1.00 0.00 C ATOM 132 CG TRP A 9 8.038 0.455 2.482 1.00 0.00 C ATOM 133 CD1 TRP A 9 8.904 0.281 1.462 1.00 0.00 C ATOM 134 CD2 TRP A 9 8.847 0.747 3.656 1.00 0.00 C ATOM 135 NE1 TRP A 9 10.195 0.421 1.941 1.00 0.00 N ATOM 136 CE2 TRP A 9 10.213 0.707 3.290 1.00 0.00 C ATOM 137 CE3 TRP A 9 8.524 1.020 4.992 1.00 0.00 C ATOM 138 CZ2 TRP A 9 11.224 0.950 4.221 1.00 0.00 C ATOM 139 CZ3 TRP A 9 9.536 1.266 5.932 1.00 0.00 C ATOM 140 CH2 TRP A 9 10.886 1.221 5.548 1.00 0.00 C ATOM 0 H TRP A 9 4.665 1.138 3.698 1.00 0.00 H new ATOM 0 HA TRP A 9 6.786 2.533 2.159 1.00 0.00 H new ATOM 0 HB2 TRP A 9 6.130 -0.066 3.283 1.00 0.00 H new ATOM 0 HB3 TRP A 9 6.266 -0.281 1.549 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.634 0.067 0.438 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.032 0.324 1.366 1.00 0.00 H new ATOM 0 HE3 TRP A 9 7.489 1.041 5.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 12.260 0.929 3.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 9.276 1.491 6.956 1.00 0.00 H new ATOM 0 HH2 TRP A 9 11.662 1.396 6.279 1.00 0.00 H new ATOM 151 N ARG A 10 6.005 1.602 -0.266 1.00 0.00 N ATOM 152 CA ARG A 10 5.380 1.685 -1.625 1.00 0.00 C ATOM 153 C ARG A 10 4.404 0.520 -1.831 1.00 0.00 C ATOM 154 O ARG A 10 4.031 -0.159 -0.895 1.00 0.00 O ATOM 155 CB ARG A 10 6.556 1.570 -2.611 1.00 0.00 C ATOM 156 CG ARG A 10 7.323 0.264 -2.376 1.00 0.00 C ATOM 157 CD ARG A 10 8.062 -0.136 -3.658 1.00 0.00 C ATOM 158 NE ARG A 10 9.055 0.949 -3.888 1.00 0.00 N ATOM 159 CZ ARG A 10 10.233 0.663 -4.372 1.00 0.00 C ATOM 160 NH1 ARG A 10 10.365 0.381 -5.641 1.00 0.00 N ATOM 161 NH2 ARG A 10 11.277 0.663 -3.591 1.00 0.00 N ATOM 0 H ARG A 10 6.988 1.330 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 10 4.815 2.607 -1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.185 1.602 -3.635 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.227 2.420 -2.488 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.033 0.390 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.633 -0.526 -2.080 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.553 -1.102 -3.545 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.374 -0.225 -4.498 1.00 0.00 H new ATOM 0 HE ARG A 10 8.815 1.916 -3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.548 0.385 -6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.285 0.157 -6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.173 0.887 -2.601 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.197 0.439 -3.970 1.00 0.00 H new ATOM 175 N GLN A 11 3.971 0.304 -3.046 1.00 0.00 N ATOM 176 CA GLN A 11 2.998 -0.801 -3.312 1.00 0.00 C ATOM 177 C GLN A 11 3.555 -2.134 -2.821 1.00 0.00 C ATOM 178 O GLN A 11 4.609 -2.194 -2.219 1.00 0.00 O ATOM 179 CB GLN A 11 2.835 -0.823 -4.840 1.00 0.00 C ATOM 180 CG GLN A 11 1.454 -1.375 -5.202 1.00 0.00 C ATOM 181 CD GLN A 11 0.941 -0.686 -6.470 1.00 0.00 C ATOM 182 OE1 GLN A 11 1.212 -1.131 -7.568 1.00 0.00 O ATOM 183 NE2 GLN A 11 0.208 0.386 -6.362 1.00 0.00 N ATOM 0 H GLN A 11 4.248 0.844 -3.866 1.00 0.00 H new ATOM 0 HA GLN A 11 2.050 -0.645 -2.796 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.952 0.183 -5.243 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.613 -1.439 -5.290 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.512 -2.452 -5.359 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.758 -1.210 -4.379 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.019 0.758 -5.440 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.139 0.853 -7.200 1.00 0.00 H new ATOM 192 N CYS A 12 2.848 -3.217 -3.061 1.00 0.00 N ATOM 193 CA CYS A 12 3.327 -4.546 -2.579 1.00 0.00 C ATOM 194 C CYS A 12 4.354 -5.112 -3.577 1.00 0.00 C ATOM 195 O CYS A 12 4.499 -4.619 -4.677 1.00 0.00 O ATOM 196 CB CYS A 12 2.087 -5.449 -2.527 1.00 0.00 C ATOM 197 SG CYS A 12 0.760 -4.679 -1.553 1.00 0.00 S ATOM 0 H CYS A 12 1.963 -3.233 -3.569 1.00 0.00 H new ATOM 0 HA CYS A 12 3.808 -4.478 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.733 -5.645 -3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.352 -6.412 -2.090 1.00 0.00 H new