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=-0.067) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -0.716 -6.156 7.931 1.00 0.00 N ATOM 8 CA CYS A 2 0.205 -4.977 7.909 1.00 0.00 C ATOM 9 C CYS A 2 -0.587 -3.669 8.020 1.00 0.00 C ATOM 10 O CYS A 2 -1.792 -3.675 8.183 1.00 0.00 O ATOM 11 CB CYS A 2 0.923 -5.057 6.562 1.00 0.00 C ATOM 12 SG CYS A 2 2.284 -6.245 6.671 1.00 0.00 S ATOM 0 HA CYS A 2 0.903 -4.991 8.746 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.224 -5.360 5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.305 -4.075 6.283 1.00 0.00 H new ATOM 17 N ARG A 3 0.085 -2.550 7.940 1.00 0.00 N ATOM 18 CA ARG A 3 -0.619 -1.232 8.047 1.00 0.00 C ATOM 19 C ARG A 3 -0.536 -0.461 6.721 1.00 0.00 C ATOM 20 O ARG A 3 0.488 0.096 6.383 1.00 0.00 O ATOM 21 CB ARG A 3 0.130 -0.483 9.145 1.00 0.00 C ATOM 22 CG ARG A 3 -0.246 -1.067 10.506 1.00 0.00 C ATOM 23 CD ARG A 3 0.764 -2.148 10.897 1.00 0.00 C ATOM 24 NE ARG A 3 0.260 -2.696 12.187 1.00 0.00 N ATOM 25 CZ ARG A 3 0.637 -2.158 13.315 1.00 0.00 C ATOM 26 NH1 ARG A 3 1.887 -2.223 13.682 1.00 0.00 N ATOM 27 NH2 ARG A 3 -0.236 -1.556 14.074 1.00 0.00 N ATOM 0 H ARG A 3 1.094 -2.489 7.805 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.679 -1.350 8.272 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.205 -0.564 8.987 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.118 0.578 9.111 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.261 -0.279 11.259 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.250 -1.490 10.467 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.826 -2.925 10.135 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.765 -1.731 11.009 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.379 -3.491 12.189 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.569 -2.694 13.088 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.182 -1.803 14.563 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -1.213 -1.506 13.786 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.058 -1.136 14.955 1.00 0.00 H new ATOM 41 N TRP A 4 -1.608 -0.427 5.974 1.00 0.00 N ATOM 42 CA TRP A 4 -1.600 0.302 4.663 1.00 0.00 C ATOM 43 C TRP A 4 -1.969 1.783 4.843 1.00 0.00 C ATOM 44 O TRP A 4 -3.015 2.221 4.404 1.00 0.00 O ATOM 45 CB TRP A 4 -2.667 -0.404 3.823 1.00 0.00 C ATOM 46 CG TRP A 4 -2.288 -0.332 2.383 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.866 0.786 1.750 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.278 -1.398 1.390 1.00 0.00 C ATOM 49 NE1 TRP A 4 -1.592 0.475 0.432 1.00 0.00 N ATOM 50 CE2 TRP A 4 -1.831 -0.859 0.160 1.00 0.00 C ATOM 51 CE3 TRP A 4 -2.608 -2.765 1.437 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -1.714 -1.650 -0.984 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -2.493 -3.563 0.286 1.00 0.00 C ATOM 54 CH2 TRP A 4 -2.047 -3.006 -0.921 1.00 0.00 C ATOM 0 H TRP A 4 -2.494 -0.873 6.213 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.613 0.285 4.200 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.762 -1.444 4.134 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.638 0.065 3.979 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.760 1.762 2.201 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.254 1.148 -0.256 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.951 -3.203 2.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.369 -1.217 -1.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.750 -4.611 0.331 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.961 -3.625 -1.802 1.00 0.00 H new ATOM 65 N LEU A 5 -1.130 2.558 5.476 1.00 0.00 N ATOM 66 CA LEU A 5 -1.450 4.008 5.671 1.00 0.00 C ATOM 67 C LEU A 5 -0.887 4.862 4.522 1.00 0.00 C ATOM 68 O LEU A 5 -0.195 4.373 3.643 1.00 0.00 O ATOM 69 CB LEU A 5 -0.804 4.370 7.002 1.00 0.00 C ATOM 70 CG LEU A 5 -1.750 3.959 8.131 1.00 0.00 C ATOM 71 CD1 LEU A 5 -0.944 3.615 9.383 1.00 0.00 C ATOM 72 CD2 LEU A 5 -2.709 5.111 8.437 1.00 0.00 C ATOM 0 H LEU A 5 -0.238 2.254 5.867 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.524 4.196 5.674 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.155 3.862 7.108 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.604 5.441 7.047 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.321 3.083 7.822 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.623 3.323 10.184 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.266 2.791 9.164 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.368 4.486 9.695 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.384 4.819 9.242 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.138 5.988 8.742 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.289 5.348 7.545 1.00 0.00 H new ATOM 84 N ARG A 6 -1.164 6.144 4.532 1.00 0.00 N ATOM 85 CA ARG A 6 -0.646 7.030 3.443 1.00 0.00 C ATOM 86 C ARG A 6 0.870 7.143 3.559 1.00 0.00 C ATOM 87 O ARG A 6 1.566 7.355 2.586 1.00 0.00 O ATOM 88 CB ARG A 6 -1.303 8.396 3.682 1.00 0.00 C ATOM 89 CG ARG A 6 -0.946 8.902 5.084 1.00 0.00 C ATOM 90 CD ARG A 6 -2.121 9.700 5.657 1.00 0.00 C ATOM 91 NE ARG A 6 -1.492 10.803 6.436 1.00 0.00 N ATOM 92 CZ ARG A 6 -2.068 11.974 6.492 1.00 0.00 C ATOM 93 NH1 ARG A 6 -3.216 12.110 7.098 1.00 0.00 N ATOM 94 NH2 ARG A 6 -1.495 13.010 5.943 1.00 0.00 N ATOM 0 H ARG A 6 -1.724 6.613 5.244 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.874 6.645 2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.965 9.109 2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.385 8.313 3.579 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.712 8.061 5.737 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.055 9.528 5.040 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.758 10.090 4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.750 9.076 6.292 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.612 10.644 6.926 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.664 11.301 7.529 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.665 13.025 7.141 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.597 12.905 5.470 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.945 13.924 5.987 1.00 0.00 H new ATOM 108 N GLY A 7 1.382 6.978 4.744 1.00 0.00 N ATOM 109 CA GLY A 7 2.854 7.047 4.949 1.00 0.00 C ATOM 110 C GLY A 7 3.357 5.642 5.266 1.00 0.00 C ATOM 111 O GLY A 7 4.134 5.443 6.177 1.00 0.00 O ATOM 0 H GLY A 7 0.839 6.796 5.588 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.345 7.434 4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.093 7.729 5.765 1.00 0.00 H new ATOM 115 N ASP A 8 2.914 4.662 4.523 1.00 0.00 N ATOM 116 CA ASP A 8 3.365 3.264 4.796 1.00 0.00 C ATOM 117 C ASP A 8 4.787 3.054 4.277 1.00 0.00 C ATOM 118 O ASP A 8 5.232 3.713 3.358 1.00 0.00 O ATOM 119 CB ASP A 8 2.398 2.370 4.026 1.00 0.00 C ATOM 120 CG ASP A 8 2.432 2.751 2.545 1.00 0.00 C ATOM 121 OD1 ASP A 8 1.757 3.700 2.182 1.00 0.00 O ATOM 122 OD2 ASP A 8 3.140 2.094 1.799 1.00 0.00 O ATOM 0 H ASP A 8 2.264 4.767 3.744 1.00 0.00 H new ATOM 0 HA ASP A 8 3.370 3.043 5.863 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.674 1.323 4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.388 2.483 4.420 1.00 0.00 H new ATOM 127 N TRP A 9 5.499 2.136 4.866 1.00 0.00 N ATOM 128 CA TRP A 9 6.893 1.869 4.421 1.00 0.00 C ATOM 129 C TRP A 9 6.958 0.620 3.535 1.00 0.00 C ATOM 130 O TRP A 9 7.041 0.699 2.325 1.00 0.00 O ATOM 131 CB TRP A 9 7.682 1.681 5.713 1.00 0.00 C ATOM 132 CG TRP A 9 8.684 2.790 5.812 1.00 0.00 C ATOM 133 CD1 TRP A 9 9.983 2.701 5.444 1.00 0.00 C ATOM 134 CD2 TRP A 9 8.483 4.164 6.263 1.00 0.00 C ATOM 135 NE1 TRP A 9 10.598 3.916 5.675 1.00 0.00 N ATOM 136 CE2 TRP A 9 9.718 4.850 6.178 1.00 0.00 C ATOM 137 CE3 TRP A 9 7.367 4.869 6.745 1.00 0.00 C ATOM 138 CZ2 TRP A 9 9.842 6.187 6.557 1.00 0.00 C ATOM 139 CZ3 TRP A 9 7.485 6.215 7.125 1.00 0.00 C ATOM 140 CH2 TRP A 9 8.721 6.873 7.034 1.00 0.00 C ATOM 0 H TRP A 9 5.174 1.557 5.640 1.00 0.00 H new ATOM 0 HA TRP A 9 7.296 2.680 3.814 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.013 1.695 6.573 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.184 0.713 5.715 1.00 0.00 H new ATOM 0 HD1 TRP A 9 10.461 1.823 5.036 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.585 4.100 5.495 1.00 0.00 H new ATOM 0 HE3 TRP A 9 6.412 4.372 6.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.796 6.688 6.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.619 6.748 7.490 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.806 7.908 7.332 1.00 0.00 H new ATOM 151 N ARG A 10 6.931 -0.528 4.144 1.00 0.00 N ATOM 152 CA ARG A 10 7.001 -1.812 3.378 1.00 0.00 C ATOM 153 C ARG A 10 5.659 -2.142 2.722 1.00 0.00 C ATOM 154 O ARG A 10 4.610 -1.985 3.318 1.00 0.00 O ATOM 155 CB ARG A 10 7.343 -2.865 4.428 1.00 0.00 C ATOM 156 CG ARG A 10 8.782 -2.664 4.902 1.00 0.00 C ATOM 157 CD ARG A 10 9.263 -3.923 5.625 1.00 0.00 C ATOM 158 NE ARG A 10 10.394 -3.465 6.477 1.00 0.00 N ATOM 159 CZ ARG A 10 10.668 -4.092 7.589 1.00 0.00 C ATOM 160 NH1 ARG A 10 10.982 -5.359 7.563 1.00 0.00 N ATOM 161 NH2 ARG A 10 10.629 -3.452 8.726 1.00 0.00 N ATOM 0 H ARG A 10 6.862 -0.639 5.156 1.00 0.00 H new ATOM 0 HA ARG A 10 7.733 -1.762 2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.657 -2.789 5.272 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.223 -3.864 4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.430 -2.451 4.052 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.839 -1.804 5.570 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.467 -4.362 6.227 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.585 -4.687 4.917 1.00 0.00 H new ATOM 0 HE ARG A 10 10.955 -2.662 6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.013 -5.859 6.674 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.196 -5.849 8.431 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.384 -2.462 8.746 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.843 -3.942 9.595 1.00 0.00 H new ATOM 175 N GLN A 11 5.685 -2.608 1.503 1.00 0.00 N ATOM 176 CA GLN A 11 4.412 -2.966 0.813 1.00 0.00 C ATOM 177 C GLN A 11 4.037 -4.425 1.098 1.00 0.00 C ATOM 178 O GLN A 11 4.586 -5.339 0.515 1.00 0.00 O ATOM 179 CB GLN A 11 4.699 -2.758 -0.672 1.00 0.00 C ATOM 180 CG GLN A 11 4.673 -1.260 -0.978 1.00 0.00 C ATOM 181 CD GLN A 11 5.293 -1.002 -2.352 1.00 0.00 C ATOM 182 OE1 GLN A 11 4.996 -1.695 -3.306 1.00 0.00 O ATOM 183 NE2 GLN A 11 6.148 -0.028 -2.494 1.00 0.00 N ATOM 0 H GLN A 11 6.532 -2.756 0.955 1.00 0.00 H new ATOM 0 HA GLN A 11 3.573 -2.360 1.154 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.671 -3.178 -0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.956 -3.279 -1.276 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.647 -0.893 -0.957 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.223 -0.713 -0.212 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.397 0.553 -1.693 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.568 0.153 -3.406 1.00 0.00 H new ATOM 192 N CYS A 12 3.102 -4.654 1.985 1.00 0.00 N ATOM 193 CA CYS A 12 2.692 -6.058 2.292 1.00 0.00 C ATOM 194 C CYS A 12 1.699 -6.557 1.238 1.00 0.00 C ATOM 195 O CYS A 12 1.426 -5.879 0.269 1.00 0.00 O ATOM 196 CB CYS A 12 2.030 -6.000 3.669 1.00 0.00 C ATOM 197 SG CYS A 12 3.308 -5.976 4.952 1.00 0.00 S ATOM 0 H CYS A 12 2.606 -3.932 2.508 1.00 0.00 H new ATOM 0 HA CYS A 12 3.540 -6.743 2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.405 -5.111 3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.377 -6.862 3.807 1.00 0.00 H new