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=-0.00826 X(o=-0.0083,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -5.189 -2.460 11.074 1.00 0.00 N ATOM 8 CA CYS A 2 -5.688 -1.164 10.536 1.00 0.00 C ATOM 9 C CYS A 2 -5.497 -1.097 9.020 1.00 0.00 C ATOM 10 O CYS A 2 -4.606 -1.711 8.467 1.00 0.00 O ATOM 11 CB CYS A 2 -4.845 -0.086 11.227 1.00 0.00 C ATOM 12 SG CYS A 2 -3.090 -0.367 10.881 1.00 0.00 S ATOM 0 HA CYS A 2 -6.754 -1.034 10.725 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.141 0.902 10.875 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.021 -0.107 12.302 1.00 0.00 H new ATOM 17 N ARG A 3 -6.323 -0.342 8.353 1.00 0.00 N ATOM 18 CA ARG A 3 -6.202 -0.203 6.872 1.00 0.00 C ATOM 19 C ARG A 3 -5.933 1.272 6.531 1.00 0.00 C ATOM 20 O ARG A 3 -6.761 1.939 5.946 1.00 0.00 O ATOM 21 CB ARG A 3 -7.565 -0.648 6.322 1.00 0.00 C ATOM 22 CG ARG A 3 -7.591 -2.171 6.135 1.00 0.00 C ATOM 23 CD ARG A 3 -6.719 -2.556 4.938 1.00 0.00 C ATOM 24 NE ARG A 3 -6.076 -3.841 5.332 1.00 0.00 N ATOM 25 CZ ARG A 3 -6.217 -4.896 4.579 1.00 0.00 C ATOM 26 NH1 ARG A 3 -5.575 -4.978 3.446 1.00 0.00 N ATOM 27 NH2 ARG A 3 -7.002 -5.868 4.958 1.00 0.00 N ATOM 0 H ARG A 3 -7.085 0.191 8.773 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.389 -0.793 6.450 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.358 -0.345 7.006 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.760 -0.154 5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.227 -2.664 7.036 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.615 -2.511 5.976 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.317 -2.674 4.035 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.974 -1.789 4.729 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.526 -3.895 6.190 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.963 -4.217 3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.685 -5.803 2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.505 -5.802 5.843 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.112 -6.693 4.369 1.00 0.00 H new ATOM 41 N TRP A 4 -4.788 1.790 6.917 1.00 0.00 N ATOM 42 CA TRP A 4 -4.468 3.234 6.634 1.00 0.00 C ATOM 43 C TRP A 4 -2.956 3.425 6.452 1.00 0.00 C ATOM 44 O TRP A 4 -2.247 3.802 7.364 1.00 0.00 O ATOM 45 CB TRP A 4 -4.957 3.994 7.870 1.00 0.00 C ATOM 46 CG TRP A 4 -5.201 5.424 7.509 1.00 0.00 C ATOM 47 CD1 TRP A 4 -5.849 5.837 6.396 1.00 0.00 C ATOM 48 CD2 TRP A 4 -4.815 6.635 8.229 1.00 0.00 C ATOM 49 NE1 TRP A 4 -5.879 7.216 6.383 1.00 0.00 N ATOM 50 CE2 TRP A 4 -5.261 7.754 7.490 1.00 0.00 C ATOM 51 CE3 TRP A 4 -4.129 6.870 9.434 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -5.040 9.057 7.927 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -3.904 8.185 9.880 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.360 9.275 9.126 1.00 0.00 C ATOM 0 H TRP A 4 -4.060 1.278 7.415 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.942 3.587 5.718 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -5.873 3.542 8.250 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.216 3.930 8.667 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.274 5.192 5.641 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.308 7.771 5.642 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.773 6.036 10.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.392 9.894 7.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.378 8.355 10.807 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.185 10.283 9.473 1.00 0.00 H new ATOM 65 N LEU A 5 -2.473 3.173 5.268 1.00 0.00 N ATOM 66 CA LEU A 5 -1.015 3.327 4.975 1.00 0.00 C ATOM 67 C LEU A 5 -0.728 4.638 4.222 1.00 0.00 C ATOM 68 O LEU A 5 -0.103 4.633 3.182 1.00 0.00 O ATOM 69 CB LEU A 5 -0.623 2.099 4.116 1.00 0.00 C ATOM 70 CG LEU A 5 -1.670 1.763 3.024 1.00 0.00 C ATOM 71 CD1 LEU A 5 -2.881 1.039 3.633 1.00 0.00 C ATOM 72 CD2 LEU A 5 -2.124 3.033 2.284 1.00 0.00 C ATOM 0 H LEU A 5 -3.034 2.861 4.475 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.433 3.375 5.896 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.340 2.287 3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.495 1.234 4.767 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.196 1.098 2.302 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.603 0.813 2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.552 0.111 4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.348 1.678 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.858 2.768 1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.572 3.728 2.995 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.264 3.504 1.809 1.00 0.00 H new ATOM 84 N ARG A 6 -1.162 5.759 4.740 1.00 0.00 N ATOM 85 CA ARG A 6 -0.908 7.062 4.042 1.00 0.00 C ATOM 86 C ARG A 6 0.551 7.470 4.221 1.00 0.00 C ATOM 87 O ARG A 6 0.861 8.562 4.657 1.00 0.00 O ATOM 88 CB ARG A 6 -1.833 8.075 4.716 1.00 0.00 C ATOM 89 CG ARG A 6 -2.176 9.189 3.721 1.00 0.00 C ATOM 90 CD ARG A 6 -3.522 9.816 4.095 1.00 0.00 C ATOM 91 NE ARG A 6 -3.176 11.027 4.895 1.00 0.00 N ATOM 92 CZ ARG A 6 -3.838 12.139 4.718 1.00 0.00 C ATOM 93 NH1 ARG A 6 -3.455 12.989 3.804 1.00 0.00 N ATOM 94 NH2 ARG A 6 -4.882 12.402 5.456 1.00 0.00 N ATOM 0 H ARG A 6 -1.681 5.831 5.615 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.098 6.998 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.744 7.583 5.056 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.350 8.496 5.598 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.395 9.949 3.728 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.220 8.786 2.709 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.094 10.081 3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.133 9.123 4.673 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.422 10.986 5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.639 12.785 3.228 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.972 13.857 3.666 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.181 11.739 6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.399 13.270 5.318 1.00 0.00 H new ATOM 108 N GLY A 7 1.440 6.587 3.887 1.00 0.00 N ATOM 109 CA GLY A 7 2.896 6.876 4.030 1.00 0.00 C ATOM 110 C GLY A 7 3.667 5.560 4.187 1.00 0.00 C ATOM 111 O GLY A 7 4.881 5.543 4.186 1.00 0.00 O ATOM 0 H GLY A 7 1.222 5.663 3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.257 7.419 3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.067 7.515 4.896 1.00 0.00 H new ATOM 115 N ASP A 8 2.970 4.451 4.314 1.00 0.00 N ATOM 116 CA ASP A 8 3.663 3.133 4.463 1.00 0.00 C ATOM 117 C ASP A 8 4.629 3.156 5.654 1.00 0.00 C ATOM 118 O ASP A 8 5.818 3.344 5.493 1.00 0.00 O ATOM 119 CB ASP A 8 4.436 2.941 3.157 1.00 0.00 C ATOM 120 CG ASP A 8 4.810 1.467 3.002 1.00 0.00 C ATOM 121 OD1 ASP A 8 5.699 1.025 3.711 1.00 0.00 O ATOM 122 OD2 ASP A 8 4.202 0.806 2.177 1.00 0.00 O ATOM 0 H ASP A 8 1.951 4.405 4.320 1.00 0.00 H new ATOM 0 HA ASP A 8 2.957 2.324 4.649 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.829 3.265 2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.335 3.558 3.159 1.00 0.00 H new ATOM 127 N TRP A 9 4.127 2.966 6.845 1.00 0.00 N ATOM 128 CA TRP A 9 5.014 2.974 8.047 1.00 0.00 C ATOM 129 C TRP A 9 5.324 1.548 8.515 1.00 0.00 C ATOM 130 O TRP A 9 5.266 0.608 7.748 1.00 0.00 O ATOM 131 CB TRP A 9 4.230 3.747 9.094 1.00 0.00 C ATOM 132 CG TRP A 9 4.864 5.103 9.202 1.00 0.00 C ATOM 133 CD1 TRP A 9 4.540 6.182 8.447 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.965 5.526 10.059 1.00 0.00 C ATOM 135 NE1 TRP A 9 5.347 7.243 8.812 1.00 0.00 N ATOM 136 CE2 TRP A 9 6.240 6.889 9.802 1.00 0.00 C ATOM 137 CE3 TRP A 9 6.735 4.870 11.036 1.00 0.00 C ATOM 138 CZ2 TRP A 9 7.244 7.577 10.488 1.00 0.00 C ATOM 139 CZ3 TRP A 9 7.748 5.558 11.727 1.00 0.00 C ATOM 140 CH2 TRP A 9 7.999 6.910 11.454 1.00 0.00 C ATOM 0 H TRP A 9 3.139 2.805 7.039 1.00 0.00 H new ATOM 0 HA TRP A 9 5.983 3.430 7.844 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.182 3.833 8.806 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.256 3.231 10.054 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.776 6.208 7.684 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.289 8.174 8.400 1.00 0.00 H new ATOM 0 HE3 TRP A 9 6.547 3.830 11.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.435 8.618 10.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.336 5.042 12.472 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.776 7.435 11.991 1.00 0.00 H new ATOM 151 N ARG A 10 5.655 1.380 9.771 1.00 0.00 N ATOM 152 CA ARG A 10 5.961 0.015 10.287 1.00 0.00 C ATOM 153 C ARG A 10 4.671 -0.804 10.350 1.00 0.00 C ATOM 154 O ARG A 10 3.665 -0.434 9.778 1.00 0.00 O ATOM 155 CB ARG A 10 6.543 0.231 11.690 1.00 0.00 C ATOM 156 CG ARG A 10 7.977 0.767 11.583 1.00 0.00 C ATOM 157 CD ARG A 10 8.523 1.070 12.985 1.00 0.00 C ATOM 158 NE ARG A 10 9.830 1.753 12.755 1.00 0.00 N ATOM 159 CZ ARG A 10 10.822 1.563 13.586 1.00 0.00 C ATOM 160 NH1 ARG A 10 10.790 2.095 14.778 1.00 0.00 N ATOM 161 NH2 ARG A 10 11.848 0.842 13.223 1.00 0.00 N ATOM 0 H ARG A 10 5.726 2.130 10.459 1.00 0.00 H new ATOM 0 HA ARG A 10 6.660 -0.528 9.651 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.923 0.934 12.246 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.537 -0.707 12.244 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.613 0.035 11.085 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.993 1.670 10.973 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.839 1.707 13.545 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.653 0.155 13.564 1.00 0.00 H new ATOM 0 HE ARG A 10 9.950 2.368 11.950 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.990 2.660 15.063 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.565 1.945 15.424 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.876 0.427 12.292 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.622 0.694 13.871 1.00 0.00 H new ATOM 175 N GLN A 11 4.689 -1.910 11.037 1.00 0.00 N ATOM 176 CA GLN A 11 3.452 -2.745 11.129 1.00 0.00 C ATOM 177 C GLN A 11 2.425 -2.076 12.045 1.00 0.00 C ATOM 178 O GLN A 11 2.728 -1.130 12.744 1.00 0.00 O ATOM 179 CB GLN A 11 3.899 -4.077 11.733 1.00 0.00 C ATOM 180 CG GLN A 11 4.555 -3.824 13.092 1.00 0.00 C ATOM 181 CD GLN A 11 4.546 -5.108 13.917 1.00 0.00 C ATOM 182 OE1 GLN A 11 3.510 -5.714 14.113 1.00 0.00 O ATOM 183 NE2 GLN A 11 5.666 -5.548 14.416 1.00 0.00 N ATOM 0 H GLN A 11 5.500 -2.274 11.538 1.00 0.00 H new ATOM 0 HA GLN A 11 2.983 -2.875 10.154 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.043 -4.742 11.848 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.602 -4.574 11.065 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.579 -3.477 12.953 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.021 -3.036 13.623 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.534 -5.038 14.250 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.675 -6.403 14.973 1.00 0.00 H new ATOM 192 N CYS A 12 1.217 -2.568 12.052 1.00 0.00 N ATOM 193 CA CYS A 12 0.170 -1.972 12.927 1.00 0.00 C ATOM 194 C CYS A 12 0.198 -2.613 14.322 1.00 0.00 C ATOM 195 O CYS A 12 0.491 -1.958 15.303 1.00 0.00 O ATOM 196 CB CYS A 12 -1.152 -2.262 12.220 1.00 0.00 C ATOM 197 SG CYS A 12 -2.344 -0.976 12.654 1.00 0.00 S ATOM 0 H CYS A 12 0.909 -3.360 11.487 1.00 0.00 H new ATOM 0 HA CYS A 12 0.323 -0.903 13.078 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.004 -2.289 11.140 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.530 -3.241 12.515 1.00 0.00 H new