USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 23:sc= 0.373! USER MOD Single : A 8 CYS SG : rot -157:sc= 0.338 USER MOD Single : A 12 GLN : amide:sc= -0.0768 K(o=-0.077,f=-1.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 37:sc= 0.0248 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.293 5.493 -5.347 1.00 30.30 N ATOM 38 CA PRO A 4 -0.502 6.557 -4.727 1.00 44.21 C ATOM 39 C PRO A 4 -1.826 6.044 -4.173 1.00 12.02 C ATOM 40 O PRO A 4 -2.324 6.544 -3.164 1.00 23.44 O ATOM 41 CB PRO A 4 -0.747 7.534 -5.880 1.00 22.11 C ATOM 42 CG PRO A 4 -0.650 6.700 -7.110 1.00 71.43 C ATOM 43 CD PRO A 4 0.370 5.636 -6.810 1.00 40.35 C ATOM 0 HA PRO A 4 0.009 7.003 -3.873 1.00 44.21 H new ATOM 0 HB2 PRO A 4 -1.726 8.006 -5.798 1.00 22.11 H new ATOM 0 HB3 PRO A 4 -0.007 8.334 -5.885 1.00 22.11 H new ATOM 0 HG2 PRO A 4 -1.615 6.257 -7.358 1.00 71.43 H new ATOM 0 HG3 PRO A 4 -0.346 7.302 -7.966 1.00 71.43 H new ATOM 0 HD2 PRO A 4 0.136 4.700 -7.318 1.00 40.35 H new ATOM 0 HD3 PRO A 4 1.368 5.933 -7.133 1.00 40.35 H new ATOM 51 N VAL A 5 -2.393 5.043 -4.839 1.00 12.11 N ATOM 52 CA VAL A 5 -3.660 4.461 -4.412 1.00 22.14 C ATOM 53 C VAL A 5 -3.576 3.957 -2.975 1.00 72.44 C ATOM 54 O VAL A 5 -2.532 4.058 -2.331 1.00 12.15 O ATOM 55 CB VAL A 5 -4.081 3.297 -5.329 1.00 44.50 C ATOM 56 CG1 VAL A 5 -4.132 3.753 -6.780 1.00 30.45 C ATOM 57 CG2 VAL A 5 -3.132 2.120 -5.165 1.00 22.15 C ATOM 0 H VAL A 5 -1.995 4.618 -5.677 1.00 12.11 H new ATOM 0 HA VAL A 5 -4.408 5.251 -4.474 1.00 22.14 H new ATOM 0 HB VAL A 5 -5.080 2.972 -5.039 1.00 44.50 H new ATOM 0 HG11 VAL A 5 -4.431 2.918 -7.414 1.00 30.45 H new ATOM 0 HG12 VAL A 5 -4.855 4.563 -6.882 1.00 30.45 H new ATOM 0 HG13 VAL A 5 -3.147 4.105 -7.085 1.00 30.45 H new ATOM 0 HG21 VAL A 5 -3.444 1.307 -5.820 1.00 22.15 H new ATOM 0 HG22 VAL A 5 -2.120 2.429 -5.427 1.00 22.15 H new ATOM 0 HG23 VAL A 5 -3.150 1.779 -4.130 1.00 22.15 H new ATOM 67 N TYR A 6 -4.682 3.412 -2.480 1.00 51.42 N ATOM 68 CA TYR A 6 -4.735 2.893 -1.119 1.00 1.33 C ATOM 69 C TYR A 6 -3.600 1.905 -0.868 1.00 71.20 C ATOM 70 O TYR A 6 -3.299 1.059 -1.711 1.00 32.32 O ATOM 71 CB TYR A 6 -6.082 2.216 -0.860 1.00 51.45 C ATOM 72 CG TYR A 6 -7.271 3.061 -1.260 1.00 43.15 C ATOM 73 CD1 TYR A 6 -7.750 4.061 -0.423 1.00 52.02 C ATOM 74 CD2 TYR A 6 -7.915 2.859 -2.475 1.00 22.23 C ATOM 75 CE1 TYR A 6 -8.836 4.835 -0.784 1.00 32.10 C ATOM 76 CE2 TYR A 6 -9.000 3.629 -2.844 1.00 75.24 C ATOM 77 CZ TYR A 6 -9.458 4.615 -1.996 1.00 4.34 C ATOM 78 OH TYR A 6 -10.540 5.383 -2.360 1.00 3.54 O ATOM 0 H TYR A 6 -5.554 3.318 -3.001 1.00 51.42 H new ATOM 0 HA TYR A 6 -4.620 3.732 -0.433 1.00 1.33 H new ATOM 0 HB2 TYR A 6 -6.116 1.273 -1.406 1.00 51.45 H new ATOM 0 HB3 TYR A 6 -6.159 1.973 0.200 1.00 51.45 H new ATOM 0 HD1 TYR A 6 -7.265 4.236 0.526 1.00 52.02 H new ATOM 0 HD2 TYR A 6 -7.561 2.087 -3.142 1.00 22.23 H new ATOM 0 HE1 TYR A 6 -9.196 5.608 -0.121 1.00 32.10 H new ATOM 0 HE2 TYR A 6 -9.488 3.460 -3.793 1.00 75.24 H new ATOM 0 HH TYR A 6 -10.860 5.101 -3.242 1.00 3.54 H new ATOM 88 N THR A 7 -2.973 2.018 0.299 1.00 64.44 N ATOM 89 CA THR A 7 -1.871 1.136 0.662 1.00 23.32 C ATOM 90 C THR A 7 -2.383 -0.144 1.313 1.00 4.04 C ATOM 91 O THR A 7 -3.175 -0.100 2.255 1.00 2.31 O ATOM 92 CB THR A 7 -0.889 1.831 1.624 1.00 20.34 C ATOM 93 OG1 THR A 7 -1.503 2.010 2.906 1.00 62.24 O ATOM 94 CG2 THR A 7 -0.453 3.180 1.072 1.00 34.50 C ATOM 0 H THR A 7 -3.210 2.712 1.008 1.00 64.44 H new ATOM 0 HA THR A 7 -1.348 0.887 -0.261 1.00 23.32 H new ATOM 0 HB THR A 7 -0.008 1.198 1.729 1.00 20.34 H new ATOM 0 HG1 THR A 7 -2.232 1.363 3.013 1.00 62.24 H new ATOM 0 HG21 THR A 7 0.240 3.651 1.769 1.00 34.50 H new ATOM 0 HG22 THR A 7 0.040 3.037 0.110 1.00 34.50 H new ATOM 0 HG23 THR A 7 -1.326 3.819 0.941 1.00 34.50 H new ATOM 102 N CYS A 8 -1.925 -1.284 0.807 1.00 60.01 N ATOM 103 CA CYS A 8 -2.336 -2.577 1.339 1.00 31.52 C ATOM 104 C CYS A 8 -1.190 -3.244 2.094 1.00 23.31 C ATOM 105 O CYS A 8 -0.035 -2.834 1.978 1.00 2.01 O ATOM 106 CB CYS A 8 -2.815 -3.489 0.208 1.00 62.33 C ATOM 107 SG CYS A 8 -4.088 -4.691 0.710 1.00 72.42 S ATOM 0 H CYS A 8 -1.268 -1.338 0.028 1.00 60.01 H new ATOM 0 HA CYS A 8 -3.158 -2.410 2.035 1.00 31.52 H new ATOM 0 HB2 CYS A 8 -3.211 -2.872 -0.599 1.00 62.33 H new ATOM 0 HB3 CYS A 8 -1.959 -4.030 -0.195 1.00 62.33 H new ATOM 0 HG CYS A 8 -4.087 -5.695 -0.116 1.00 72.42 H new ATOM 112 N ARG A 9 -1.518 -4.275 2.867 1.00 43.42 N ATOM 113 CA ARG A 9 -0.516 -4.998 3.641 1.00 14.24 C ATOM 114 C ARG A 9 0.644 -5.437 2.754 1.00 64.31 C ATOM 115 O ARG A 9 0.531 -5.506 1.530 1.00 73.01 O ATOM 116 CB ARG A 9 -1.146 -6.217 4.317 1.00 73.43 C ATOM 117 CG ARG A 9 -1.747 -5.916 5.680 1.00 71.31 C ATOM 118 CD ARG A 9 -1.926 -7.183 6.502 1.00 73.01 C ATOM 119 NE ARG A 9 -2.678 -6.937 7.730 1.00 64.11 N ATOM 120 CZ ARG A 9 -3.224 -7.901 8.463 1.00 51.14 C ATOM 121 NH1 ARG A 9 -3.103 -9.168 8.093 1.00 32.52 N ATOM 122 NH2 ARG A 9 -3.893 -7.598 9.568 1.00 41.53 N ATOM 0 H ARG A 9 -2.469 -4.628 2.974 1.00 43.42 H new ATOM 0 HA ARG A 9 -0.130 -4.325 4.407 1.00 14.24 H new ATOM 0 HB2 ARG A 9 -1.923 -6.620 3.668 1.00 73.43 H new ATOM 0 HB3 ARG A 9 -0.388 -6.993 4.427 1.00 73.43 H new ATOM 0 HG2 ARG A 9 -1.103 -5.220 6.217 1.00 71.31 H new ATOM 0 HG3 ARG A 9 -2.711 -5.424 5.553 1.00 71.31 H new ATOM 0 HD2 ARG A 9 -2.444 -7.933 5.904 1.00 73.01 H new ATOM 0 HD3 ARG A 9 -0.948 -7.594 6.752 1.00 73.01 H new ATOM 0 HE ARG A 9 -2.790 -5.972 8.042 1.00 64.11 H new ATOM 0 HH11 ARG A 9 -2.590 -9.405 7.244 1.00 32.52 H new ATOM 0 HH12 ARG A 9 -3.523 -9.906 8.657 1.00 32.52 H new ATOM 0 HH21 ARG A 9 -3.989 -6.624 9.855 1.00 41.53 H new ATOM 0 HH22 ARG A 9 -4.312 -8.339 10.130 1.00 41.53 H new ATOM 136 N PRO A 10 1.789 -5.742 3.384 1.00 51.34 N ATOM 137 CA PRO A 10 2.992 -6.180 2.671 1.00 45.44 C ATOM 138 C PRO A 10 2.837 -7.573 2.072 1.00 32.40 C ATOM 139 O PRO A 10 3.145 -7.795 0.902 1.00 62.11 O ATOM 140 CB PRO A 10 4.068 -6.182 3.759 1.00 25.33 C ATOM 141 CG PRO A 10 3.319 -6.371 5.033 1.00 75.34 C ATOM 142 CD PRO A 10 1.996 -5.682 4.840 1.00 31.33 C ATOM 0 HA PRO A 10 3.223 -5.532 1.825 1.00 45.44 H new ATOM 0 HB2 PRO A 10 4.789 -6.984 3.601 1.00 25.33 H new ATOM 0 HB3 PRO A 10 4.628 -5.247 3.764 1.00 25.33 H new ATOM 0 HG2 PRO A 10 3.180 -7.430 5.251 1.00 75.34 H new ATOM 0 HG3 PRO A 10 3.864 -5.942 5.874 1.00 75.34 H new ATOM 0 HD2 PRO A 10 1.197 -6.189 5.381 1.00 31.33 H new ATOM 0 HD3 PRO A 10 2.022 -4.654 5.200 1.00 31.33 H new ATOM 150 N GLY A 11 2.355 -8.511 2.883 1.00 4.41 N ATOM 151 CA GLY A 11 2.167 -9.871 2.415 1.00 30.31 C ATOM 152 C GLY A 11 1.051 -9.984 1.395 1.00 65.30 C ATOM 153 O GLY A 11 1.144 -10.767 0.450 1.00 41.34 O ATOM 0 H GLY A 11 2.092 -8.352 3.856 1.00 4.41 H new ATOM 0 HA2 GLY A 11 3.096 -10.232 1.974 1.00 30.31 H new ATOM 0 HA3 GLY A 11 1.945 -10.517 3.265 1.00 30.31 H new ATOM 157 N GLN A 12 -0.006 -9.202 1.588 1.00 62.25 N ATOM 158 CA GLN A 12 -1.145 -9.220 0.677 1.00 23.42 C ATOM 159 C GLN A 12 -0.952 -8.217 -0.455 1.00 74.13 C ATOM 160 O GLN A 12 -0.332 -7.169 -0.273 1.00 20.13 O ATOM 161 CB GLN A 12 -2.436 -8.910 1.436 1.00 50.31 C ATOM 162 CG GLN A 12 -2.939 -10.069 2.282 1.00 43.34 C ATOM 163 CD GLN A 12 -3.802 -11.034 1.494 1.00 30.40 C ATOM 164 OE1 GLN A 12 -4.135 -10.784 0.335 1.00 24.51 O ATOM 165 NE2 GLN A 12 -4.170 -12.146 2.120 1.00 11.14 N ATOM 0 H GLN A 12 -0.098 -8.549 2.366 1.00 62.25 H new ATOM 0 HA GLN A 12 -1.217 -10.218 0.244 1.00 23.42 H new ATOM 0 HB2 GLN A 12 -2.270 -8.046 2.080 1.00 50.31 H new ATOM 0 HB3 GLN A 12 -3.210 -8.631 0.721 1.00 50.31 H new ATOM 0 HG2 GLN A 12 -2.087 -10.606 2.699 1.00 43.34 H new ATOM 0 HG3 GLN A 12 -3.512 -9.678 3.123 1.00 43.34 H new ATOM 0 HE21 GLN A 12 -3.871 -12.313 3.081 1.00 11.14 H new ATOM 0 HE22 GLN A 12 -4.751 -12.833 1.640 1.00 11.14 H new ATOM 174 N THR A 13 -1.488 -8.545 -1.627 1.00 54.31 N ATOM 175 CA THR A 13 -1.375 -7.674 -2.790 1.00 4.52 C ATOM 176 C THR A 13 -2.236 -6.426 -2.629 1.00 31.33 C ATOM 177 O THR A 13 -3.189 -6.414 -1.849 1.00 11.20 O ATOM 178 CB THR A 13 -1.786 -8.404 -4.082 1.00 31.42 C ATOM 179 OG1 THR A 13 -1.400 -9.781 -4.010 1.00 21.41 O ATOM 180 CG2 THR A 13 -1.144 -7.755 -5.299 1.00 31.34 C ATOM 0 H THR A 13 -2.005 -9.408 -1.795 1.00 54.31 H new ATOM 0 HA THR A 13 -0.327 -7.382 -2.864 1.00 4.52 H new ATOM 0 HB THR A 13 -2.869 -8.335 -4.183 1.00 31.42 H new ATOM 0 HG1 THR A 13 -1.666 -10.239 -4.834 1.00 21.41 H new ATOM 0 HG21 THR A 13 -1.449 -8.288 -6.199 1.00 31.34 H new ATOM 0 HG22 THR A 13 -1.463 -6.715 -5.368 1.00 31.34 H new ATOM 0 HG23 THR A 13 -0.059 -7.796 -5.203 1.00 31.34 H new ATOM 188 N CYS A 14 -1.896 -5.378 -3.371 1.00 61.01 N ATOM 189 CA CYS A 14 -2.638 -4.125 -3.311 1.00 53.33 C ATOM 190 C CYS A 14 -3.320 -3.832 -4.645 1.00 34.43 C ATOM 191 O CYS A 14 -2.665 -3.739 -5.682 1.00 24.52 O ATOM 192 CB CYS A 14 -1.704 -2.971 -2.940 1.00 60.52 C ATOM 193 SG CYS A 14 -0.223 -2.846 -3.993 1.00 62.23 S ATOM 0 H CYS A 14 -1.110 -5.372 -4.022 1.00 61.01 H new ATOM 0 HA CYS A 14 -3.406 -4.224 -2.543 1.00 53.33 H new ATOM 0 HB2 CYS A 14 -2.259 -2.035 -2.999 1.00 60.52 H new ATOM 0 HB3 CYS A 14 -1.390 -3.090 -1.903 1.00 60.52 H new ATOM 0 HG CYS A 14 -0.536 -3.143 -5.219 1.00 62.23 H new ATOM 198 N ALA A 15 -4.641 -3.688 -4.608 1.00 70.23 N ATOM 199 CA ALA A 15 -5.412 -3.404 -5.812 1.00 61.14 C ATOM 200 C ALA A 15 -5.927 -1.969 -5.808 1.00 53.04 C ATOM 201 O ALA A 15 -6.004 -1.330 -4.759 1.00 4.20 O ATOM 202 CB ALA A 15 -6.570 -4.383 -5.941 1.00 11.54 C ATOM 0 H ALA A 15 -5.199 -3.763 -3.758 1.00 70.23 H new ATOM 0 HA ALA A 15 -4.753 -3.523 -6.672 1.00 61.14 H new ATOM 0 HB1 ALA A 15 -7.137 -4.159 -6.845 1.00 11.54 H new ATOM 0 HB2 ALA A 15 -6.182 -5.400 -5.999 1.00 11.54 H new ATOM 0 HB3 ALA A 15 -7.222 -4.292 -5.072 1.00 11.54 H new ATOM 208 N ARG A 16 -6.279 -1.468 -6.988 1.00 72.21 N ATOM 209 CA ARG A 16 -6.786 -0.107 -7.120 1.00 65.52 C ATOM 210 C ARG A 16 -8.151 -0.099 -7.801 1.00 33.25 C ATOM 211 O ARG A 16 -8.353 -0.759 -8.819 1.00 43.23 O ATOM 212 CB ARG A 16 -5.801 0.750 -7.918 1.00 15.44 C ATOM 213 CG ARG A 16 -5.500 0.203 -9.303 1.00 52.02 C ATOM 214 CD ARG A 16 -6.406 0.823 -10.356 1.00 63.10 C ATOM 215 NE ARG A 16 -5.847 2.057 -10.901 1.00 3.35 N ATOM 216 CZ ARG A 16 -4.773 2.096 -11.682 1.00 75.03 C ATOM 217 NH1 ARG A 16 -4.147 0.974 -12.010 1.00 11.31 N ATOM 218 NH2 ARG A 16 -4.325 3.258 -12.139 1.00 11.53 N ATOM 0 H ARG A 16 -6.222 -1.984 -7.866 1.00 72.21 H new ATOM 0 HA ARG A 16 -6.896 0.312 -6.120 1.00 65.52 H new ATOM 0 HB2 ARG A 16 -6.205 1.758 -8.015 1.00 15.44 H new ATOM 0 HB3 ARG A 16 -4.869 0.833 -7.359 1.00 15.44 H new ATOM 0 HG2 ARG A 16 -4.458 0.401 -9.555 1.00 52.02 H new ATOM 0 HG3 ARG A 16 -5.627 -0.880 -9.303 1.00 52.02 H new ATOM 0 HD2 ARG A 16 -6.564 0.109 -11.164 1.00 63.10 H new ATOM 0 HD3 ARG A 16 -7.382 1.030 -9.918 1.00 63.10 H new ATOM 0 HE ARG A 16 -6.306 2.938 -10.669 1.00 3.35 H new ATOM 0 HH11 ARG A 16 -4.490 0.078 -11.663 1.00 11.31 H new ATOM 0 HH12 ARG A 16 -3.323 1.007 -12.610 1.00 11.31 H new ATOM 0 HH21 ARG A 16 -4.805 4.123 -11.891 1.00 11.53 H new ATOM 0 HH22 ARG A 16 -3.500 3.286 -12.739 1.00 11.53 H new ATOM 232 N GLY A 17 -9.087 0.653 -7.229 1.00 33.53 N ATOM 233 CA GLY A 17 -10.422 0.732 -7.793 1.00 20.01 C ATOM 234 C GLY A 17 -11.137 -0.605 -7.782 1.00 2.34 C ATOM 235 O GLY A 17 -11.251 -1.265 -8.815 1.00 52.12 O ATOM 0 H GLY A 17 -8.944 1.209 -6.386 1.00 33.53 H new ATOM 0 HA2 GLY A 17 -11.008 1.459 -7.230 1.00 20.01 H new ATOM 0 HA3 GLY A 17 -10.359 1.098 -8.818 1.00 20.01 H new ATOM 239 N LEU A 18 -11.618 -1.006 -6.610 1.00 62.53 N ATOM 240 CA LEU A 18 -12.324 -2.275 -6.468 1.00 12.12 C ATOM 241 C LEU A 18 -13.720 -2.059 -5.891 1.00 24.22 C ATOM 242 O LEU A 18 -13.929 -2.182 -4.684 1.00 15.25 O ATOM 243 CB LEU A 18 -11.530 -3.225 -5.570 1.00 70.42 C ATOM 244 CG LEU A 18 -10.450 -4.057 -6.263 1.00 4.13 C ATOM 245 CD1 LEU A 18 -9.664 -4.867 -5.243 1.00 74.32 C ATOM 246 CD2 LEU A 18 -11.069 -4.971 -7.310 1.00 52.50 C ATOM 0 H LEU A 18 -11.532 -0.472 -5.745 1.00 62.53 H new ATOM 0 HA LEU A 18 -12.425 -2.720 -7.458 1.00 12.12 H new ATOM 0 HB2 LEU A 18 -11.059 -2.639 -4.781 1.00 70.42 H new ATOM 0 HB3 LEU A 18 -12.230 -3.906 -5.086 1.00 70.42 H new ATOM 0 HG LEU A 18 -9.762 -3.377 -6.765 1.00 4.13 H new ATOM 0 HD11 LEU A 18 -8.900 -5.453 -5.754 1.00 74.32 H new ATOM 0 HD12 LEU A 18 -9.188 -4.192 -4.531 1.00 74.32 H new ATOM 0 HD13 LEU A 18 -10.340 -5.537 -4.712 1.00 74.32 H new ATOM 0 HD21 LEU A 18 -10.285 -5.555 -7.792 1.00 52.50 H new ATOM 0 HD22 LEU A 18 -11.780 -5.644 -6.831 1.00 52.50 H new ATOM 0 HD23 LEU A 18 -11.586 -4.370 -8.058 1.00 52.50 H new ATOM 258 N HIS A 19 -14.672 -1.739 -6.762 1.00 25.24 N ATOM 259 CA HIS A 19 -16.048 -1.509 -6.339 1.00 35.31 C ATOM 260 C HIS A 19 -16.109 -0.462 -5.231 1.00 20.43 C ATOM 261 O HIS A 19 -16.924 -0.560 -4.314 1.00 60.43 O ATOM 262 CB HIS A 19 -16.681 -2.815 -5.858 1.00 34.32 C ATOM 263 CG HIS A 19 -16.494 -3.957 -6.808 1.00 70.54 C ATOM 264 ND1 HIS A 19 -17.283 -4.146 -7.924 1.00 2.54 N ATOM 265 CD2 HIS A 19 -15.600 -4.974 -6.806 1.00 43.52 C ATOM 266 CE1 HIS A 19 -16.883 -5.229 -8.565 1.00 40.24 C ATOM 267 NE2 HIS A 19 -15.863 -5.750 -7.908 1.00 44.31 N ATOM 0 H HIS A 19 -14.515 -1.633 -7.764 1.00 25.24 H new ATOM 0 HA HIS A 19 -16.608 -1.137 -7.197 1.00 35.31 H new ATOM 0 HB2 HIS A 19 -16.252 -3.083 -4.892 1.00 34.32 H new ATOM 0 HB3 HIS A 19 -17.748 -2.656 -5.700 1.00 34.32 H new ATOM 0 HD2 HIS A 19 -14.824 -5.143 -6.074 1.00 43.52 H new ATOM 0 HE1 HIS A 19 -17.317 -5.622 -9.473 1.00 40.24 H new ATOM 0 HE2 HIS A 19 -15.353 -6.592 -8.176 1.00 44.31 H new