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 20:sc= 0.412! USER MOD Single : A 8 CYS SG : rot -159:sc= 0.308 USER MOD Single : A 12 GLN : amide:sc= -0.11 K(o=-0.11,f=-2.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0127 USER MOD Single : A 14 CYS SG : rot 37:sc= 0.0254 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.221 5.535 -5.381 1.00 25.21 N ATOM 38 CA PRO A 4 -0.567 6.602 -4.758 1.00 74.12 C ATOM 39 C PRO A 4 -1.882 6.089 -4.180 1.00 50.12 C ATOM 40 O PRO A 4 -2.366 6.595 -3.168 1.00 12.41 O ATOM 41 CB PRO A 4 -0.833 7.568 -5.915 1.00 42.14 C ATOM 42 CG PRO A 4 -0.751 6.724 -7.140 1.00 74.11 C ATOM 43 CD PRO A 4 0.277 5.666 -6.846 1.00 55.45 C ATOM 0 HA PRO A 4 -0.044 7.057 -3.916 1.00 74.12 H new ATOM 0 HB2 PRO A 4 -1.813 8.037 -5.822 1.00 42.14 H new ATOM 0 HB3 PRO A 4 -0.096 8.371 -5.938 1.00 42.14 H new ATOM 0 HG2 PRO A 4 -1.717 6.276 -7.370 1.00 74.11 H new ATOM 0 HG3 PRO A 4 -0.461 7.320 -8.006 1.00 74.11 H new ATOM 0 HD2 PRO A 4 0.039 4.725 -7.343 1.00 55.45 H new ATOM 0 HD3 PRO A 4 1.269 5.964 -7.185 1.00 55.45 H new ATOM 51 N VAL A 5 -2.455 5.081 -4.830 1.00 35.13 N ATOM 52 CA VAL A 5 -3.714 4.498 -4.379 1.00 2.40 C ATOM 53 C VAL A 5 -3.607 4.006 -2.940 1.00 71.32 C ATOM 54 O VAL A 5 -2.554 4.115 -2.312 1.00 0.52 O ATOM 55 CB VAL A 5 -4.144 3.326 -5.281 1.00 15.32 C ATOM 56 CG1 VAL A 5 -4.219 3.770 -6.734 1.00 23.31 C ATOM 57 CG2 VAL A 5 -3.190 2.153 -5.121 1.00 23.11 C ATOM 0 H VAL A 5 -2.068 4.651 -5.670 1.00 35.13 H new ATOM 0 HA VAL A 5 -4.466 5.285 -4.435 1.00 2.40 H new ATOM 0 HB VAL A 5 -5.138 3.000 -4.975 1.00 15.32 H new ATOM 0 HG11 VAL A 5 -4.524 2.929 -7.356 1.00 23.31 H new ATOM 0 HG12 VAL A 5 -4.946 4.576 -6.831 1.00 23.31 H new ATOM 0 HG13 VAL A 5 -3.240 4.124 -7.057 1.00 23.31 H new ATOM 0 HG21 VAL A 5 -3.509 1.334 -5.766 1.00 23.11 H new ATOM 0 HG22 VAL A 5 -2.183 2.463 -5.399 1.00 23.11 H new ATOM 0 HG23 VAL A 5 -3.193 1.820 -4.083 1.00 23.11 H new ATOM 67 N TYR A 6 -4.704 3.462 -2.424 1.00 42.12 N ATOM 68 CA TYR A 6 -4.735 2.954 -1.058 1.00 63.40 C ATOM 69 C TYR A 6 -3.593 1.971 -0.817 1.00 32.54 C ATOM 70 O TYR A 6 -3.257 1.165 -1.685 1.00 63.11 O ATOM 71 CB TYR A 6 -6.076 2.275 -0.774 1.00 62.14 C ATOM 72 CG TYR A 6 -7.273 3.113 -1.163 1.00 62.22 C ATOM 73 CD1 TYR A 6 -7.934 2.898 -2.366 1.00 52.33 C ATOM 74 CD2 TYR A 6 -7.742 4.119 -0.328 1.00 42.54 C ATOM 75 CE1 TYR A 6 -9.028 3.662 -2.726 1.00 62.22 C ATOM 76 CE2 TYR A 6 -8.835 4.887 -0.679 1.00 75.24 C ATOM 77 CZ TYR A 6 -9.475 4.654 -1.879 1.00 41.42 C ATOM 78 OH TYR A 6 -10.564 5.418 -2.233 1.00 61.42 O ATOM 0 H TYR A 6 -5.583 3.362 -2.931 1.00 42.12 H new ATOM 0 HA TYR A 6 -4.613 3.799 -0.380 1.00 63.40 H new ATOM 0 HB2 TYR A 6 -6.116 1.328 -1.312 1.00 62.14 H new ATOM 0 HB3 TYR A 6 -6.137 2.040 0.289 1.00 62.14 H new ATOM 0 HD1 TYR A 6 -7.587 2.121 -3.031 1.00 52.33 H new ATOM 0 HD2 TYR A 6 -7.243 4.304 0.612 1.00 42.54 H new ATOM 0 HE1 TYR A 6 -9.530 3.483 -3.665 1.00 62.22 H new ATOM 0 HE2 TYR A 6 -9.187 5.665 -0.018 1.00 75.24 H new ATOM 0 HH TYR A 6 -10.749 6.071 -1.526 1.00 61.42 H new ATOM 88 N THR A 7 -3.000 2.042 0.371 1.00 14.22 N ATOM 89 CA THR A 7 -1.897 1.160 0.729 1.00 44.41 C ATOM 90 C THR A 7 -2.406 -0.133 1.355 1.00 55.24 C ATOM 91 O THR A 7 -3.180 -0.108 2.312 1.00 20.34 O ATOM 92 CB THR A 7 -0.926 1.845 1.710 1.00 34.54 C ATOM 93 OG1 THR A 7 -1.549 1.993 2.991 1.00 30.24 O ATOM 94 CG2 THR A 7 -0.500 3.208 1.188 1.00 65.25 C ATOM 0 H THR A 7 -3.266 2.702 1.102 1.00 14.22 H new ATOM 0 HA THR A 7 -1.366 0.928 -0.194 1.00 44.41 H new ATOM 0 HB THR A 7 -0.040 1.218 1.807 1.00 34.54 H new ATOM 0 HG1 THR A 7 -2.300 1.367 3.064 1.00 30.24 H new ATOM 0 HG21 THR A 7 0.185 3.672 1.898 1.00 65.25 H new ATOM 0 HG22 THR A 7 -0.001 3.090 0.226 1.00 65.25 H new ATOM 0 HG23 THR A 7 -1.379 3.841 1.065 1.00 65.25 H new ATOM 102 N CYS A 8 -1.968 -1.262 0.808 1.00 13.11 N ATOM 103 CA CYS A 8 -2.380 -2.566 1.313 1.00 61.34 C ATOM 104 C CYS A 8 -1.236 -3.246 2.061 1.00 55.32 C ATOM 105 O CYS A 8 -0.082 -2.831 1.960 1.00 42.14 O ATOM 106 CB CYS A 8 -2.850 -3.457 0.161 1.00 55.42 C ATOM 107 SG CYS A 8 -4.125 -4.670 0.632 1.00 62.21 S ATOM 0 H CYS A 8 -1.328 -1.300 0.015 1.00 13.11 H new ATOM 0 HA CYS A 8 -3.206 -2.414 2.007 1.00 61.34 H new ATOM 0 HB2 CYS A 8 -3.242 -2.825 -0.636 1.00 55.42 H new ATOM 0 HB3 CYS A 8 -1.990 -3.989 -0.247 1.00 55.42 H new ATOM 0 HG CYS A 8 -4.147 -5.636 -0.237 1.00 62.21 H new ATOM 112 N ARG A 9 -1.567 -4.292 2.811 1.00 3.21 N ATOM 113 CA ARG A 9 -0.568 -5.028 3.577 1.00 74.31 C ATOM 114 C ARG A 9 0.599 -5.447 2.688 1.00 74.33 C ATOM 115 O ARG A 9 0.492 -5.492 1.462 1.00 44.51 O ATOM 116 CB ARG A 9 -1.199 -6.263 4.224 1.00 55.43 C ATOM 117 CG ARG A 9 -1.807 -5.991 5.590 1.00 12.31 C ATOM 118 CD ARG A 9 -2.043 -7.280 6.362 1.00 43.24 C ATOM 119 NE ARG A 9 -2.494 -7.026 7.727 1.00 4.23 N ATOM 120 CZ ARG A 9 -2.909 -7.979 8.553 1.00 33.53 C ATOM 121 NH1 ARG A 9 -2.931 -9.244 8.154 1.00 3.33 N ATOM 122 NH2 ARG A 9 -3.304 -7.669 9.781 1.00 32.35 N ATOM 0 H ARG A 9 -2.518 -4.649 2.905 1.00 3.21 H new ATOM 0 HA ARG A 9 -0.189 -4.370 4.359 1.00 74.31 H new ATOM 0 HB2 ARG A 9 -1.972 -6.654 3.563 1.00 55.43 H new ATOM 0 HB3 ARG A 9 -0.440 -7.039 4.321 1.00 55.43 H new ATOM 0 HG2 ARG A 9 -1.145 -5.340 6.161 1.00 12.31 H new ATOM 0 HG3 ARG A 9 -2.751 -5.460 5.470 1.00 12.31 H new ATOM 0 HD2 ARG A 9 -2.786 -7.883 5.841 1.00 43.24 H new ATOM 0 HD3 ARG A 9 -1.121 -7.861 6.387 1.00 43.24 H new ATOM 0 HE ARG A 9 -2.490 -6.064 8.065 1.00 4.23 H new ATOM 0 HH11 ARG A 9 -2.629 -9.487 7.211 1.00 3.33 H new ATOM 0 HH12 ARG A 9 -3.250 -9.974 8.791 1.00 3.33 H new ATOM 0 HH21 ARG A 9 -3.289 -6.698 10.092 1.00 32.35 H new ATOM 0 HH22 ARG A 9 -3.623 -8.402 10.415 1.00 32.35 H new ATOM 136 N PRO A 10 1.740 -5.762 3.318 1.00 0.10 N ATOM 137 CA PRO A 10 2.949 -6.183 2.604 1.00 51.24 C ATOM 138 C PRO A 10 2.800 -7.565 1.976 1.00 11.51 C ATOM 139 O PRO A 10 3.179 -7.779 0.826 1.00 42.34 O ATOM 140 CB PRO A 10 4.018 -6.205 3.699 1.00 63.25 C ATOM 141 CG PRO A 10 3.261 -6.421 4.963 1.00 22.52 C ATOM 142 CD PRO A 10 1.938 -5.731 4.777 1.00 62.51 C ATOM 0 HA PRO A 10 3.184 -5.518 1.773 1.00 51.24 H new ATOM 0 HB2 PRO A 10 4.742 -7.002 3.530 1.00 63.25 H new ATOM 0 HB3 PRO A 10 4.576 -5.269 3.727 1.00 63.25 H new ATOM 0 HG2 PRO A 10 3.122 -7.484 5.158 1.00 22.52 H new ATOM 0 HG3 PRO A 10 3.800 -6.008 5.816 1.00 22.52 H new ATOM 0 HD2 PRO A 10 1.137 -6.250 5.303 1.00 62.51 H new ATOM 0 HD3 PRO A 10 1.960 -4.710 5.158 1.00 62.51 H new ATOM 150 N GLY A 11 2.244 -8.500 2.740 1.00 1.04 N ATOM 151 CA GLY A 11 2.055 -9.850 2.241 1.00 14.55 C ATOM 152 C GLY A 11 0.922 -9.943 1.239 1.00 72.23 C ATOM 153 O GLY A 11 0.990 -10.720 0.287 1.00 65.11 O ATOM 0 H GLY A 11 1.921 -8.347 3.695 1.00 1.04 H new ATOM 0 HA2 GLY A 11 2.978 -10.194 1.774 1.00 14.55 H new ATOM 0 HA3 GLY A 11 1.852 -10.518 3.078 1.00 14.55 H new ATOM 157 N GLN A 12 -0.124 -9.151 1.453 1.00 4.15 N ATOM 158 CA GLN A 12 -1.277 -9.150 0.561 1.00 30.35 C ATOM 159 C GLN A 12 -1.100 -8.128 -0.556 1.00 54.31 C ATOM 160 O GLN A 12 -0.601 -7.025 -0.331 1.00 2.14 O ATOM 161 CB GLN A 12 -2.555 -8.850 1.346 1.00 11.04 C ATOM 162 CG GLN A 12 -2.970 -9.971 2.285 1.00 32.23 C ATOM 163 CD GLN A 12 -4.466 -10.006 2.527 1.00 33.11 C ATOM 164 OE1 GLN A 12 -5.217 -9.212 1.960 1.00 12.33 O ATOM 165 NE2 GLN A 12 -4.908 -10.930 3.373 1.00 52.15 N ATOM 0 H GLN A 12 -0.196 -8.502 2.236 1.00 4.15 H new ATOM 0 HA GLN A 12 -1.359 -10.140 0.112 1.00 30.35 H new ATOM 0 HB2 GLN A 12 -2.410 -7.938 1.925 1.00 11.04 H new ATOM 0 HB3 GLN A 12 -3.366 -8.657 0.644 1.00 11.04 H new ATOM 0 HG2 GLN A 12 -2.651 -10.926 1.868 1.00 32.23 H new ATOM 0 HG3 GLN A 12 -2.454 -9.851 3.238 1.00 32.23 H new ATOM 0 HE21 GLN A 12 -4.250 -11.568 3.821 1.00 52.15 H new ATOM 0 HE22 GLN A 12 -5.905 -11.002 3.575 1.00 52.15 H new ATOM 174 N THR A 13 -1.513 -8.501 -1.764 1.00 12.44 N ATOM 175 CA THR A 13 -1.399 -7.617 -2.917 1.00 32.00 C ATOM 176 C THR A 13 -2.256 -6.369 -2.740 1.00 1.41 C ATOM 177 O THR A 13 -3.214 -6.365 -1.967 1.00 33.33 O ATOM 178 CB THR A 13 -1.816 -8.332 -4.216 1.00 35.11 C ATOM 179 OG1 THR A 13 -1.420 -9.707 -4.167 1.00 71.22 O ATOM 180 CG2 THR A 13 -1.189 -7.661 -5.429 1.00 13.15 C ATOM 0 H THR A 13 -1.929 -9.409 -1.969 1.00 12.44 H new ATOM 0 HA THR A 13 -0.351 -7.327 -2.991 1.00 32.00 H new ATOM 0 HB THR A 13 -2.900 -8.270 -4.307 1.00 35.11 H new ATOM 0 HG1 THR A 13 -1.690 -10.155 -4.996 1.00 71.22 H new ATOM 0 HG21 THR A 13 -1.498 -8.184 -6.334 1.00 13.15 H new ATOM 0 HG22 THR A 13 -1.516 -6.622 -5.480 1.00 13.15 H new ATOM 0 HG23 THR A 13 -0.103 -7.695 -5.343 1.00 13.15 H new ATOM 188 N CYS A 14 -1.906 -5.309 -3.461 1.00 64.13 N ATOM 189 CA CYS A 14 -2.642 -4.054 -3.385 1.00 15.54 C ATOM 190 C CYS A 14 -3.308 -3.731 -4.719 1.00 73.12 C ATOM 191 O CYS A 14 -2.639 -3.608 -5.745 1.00 12.14 O ATOM 192 CB CYS A 14 -1.707 -2.913 -2.980 1.00 44.32 C ATOM 193 SG CYS A 14 -0.206 -2.784 -4.005 1.00 2.43 S ATOM 0 H CYS A 14 -1.116 -5.295 -4.106 1.00 64.13 H new ATOM 0 HA CYS A 14 -3.419 -4.164 -2.629 1.00 15.54 H new ATOM 0 HB2 CYS A 14 -2.254 -1.972 -3.035 1.00 44.32 H new ATOM 0 HB3 CYS A 14 -1.413 -3.050 -1.939 1.00 44.32 H new ATOM 0 HG CYS A 14 -0.497 -3.070 -5.239 1.00 2.43 H new ATOM 198 N ALA A 15 -4.630 -3.596 -4.697 1.00 52.42 N ATOM 199 CA ALA A 15 -5.387 -3.285 -5.904 1.00 25.30 C ATOM 200 C ALA A 15 -5.914 -1.855 -5.869 1.00 34.15 C ATOM 201 O ALA A 15 -6.013 -1.246 -4.803 1.00 62.12 O ATOM 202 CB ALA A 15 -6.534 -4.270 -6.075 1.00 52.52 C ATOM 0 H ALA A 15 -5.199 -3.697 -3.857 1.00 52.42 H new ATOM 0 HA ALA A 15 -4.716 -3.375 -6.758 1.00 25.30 H new ATOM 0 HB1 ALA A 15 -7.091 -4.026 -6.980 1.00 52.52 H new ATOM 0 HB2 ALA A 15 -6.136 -5.282 -6.155 1.00 52.52 H new ATOM 0 HB3 ALA A 15 -7.198 -4.209 -5.213 1.00 52.52 H new ATOM 208 N ARG A 16 -6.252 -1.325 -7.039 1.00 41.34 N ATOM 209 CA ARG A 16 -6.768 0.035 -7.142 1.00 21.02 C ATOM 210 C ARG A 16 -8.150 0.045 -7.789 1.00 63.21 C ATOM 211 O ARG A 16 -8.360 -0.563 -8.838 1.00 25.43 O ATOM 212 CB ARG A 16 -5.808 0.908 -7.952 1.00 5.15 C ATOM 213 CG ARG A 16 -5.502 0.356 -9.334 1.00 43.44 C ATOM 214 CD ARG A 16 -4.657 1.326 -10.147 1.00 34.23 C ATOM 215 NE ARG A 16 -4.509 0.893 -11.534 1.00 12.13 N ATOM 216 CZ ARG A 16 -3.860 1.594 -12.457 1.00 32.02 C ATOM 217 NH1 ARG A 16 -3.302 2.755 -12.142 1.00 20.42 N ATOM 218 NH2 ARG A 16 -3.768 1.134 -13.698 1.00 31.21 N ATOM 0 H ARG A 16 -6.178 -1.816 -7.930 1.00 41.34 H new ATOM 0 HA ARG A 16 -6.855 0.441 -6.134 1.00 21.02 H new ATOM 0 HB2 ARG A 16 -6.236 1.905 -8.055 1.00 5.15 H new ATOM 0 HB3 ARG A 16 -4.875 1.017 -7.399 1.00 5.15 H new ATOM 0 HG2 ARG A 16 -4.977 -0.595 -9.239 1.00 43.44 H new ATOM 0 HG3 ARG A 16 -6.434 0.154 -9.861 1.00 43.44 H new ATOM 0 HD2 ARG A 16 -5.116 2.315 -10.123 1.00 34.23 H new ATOM 0 HD3 ARG A 16 -3.672 1.420 -9.690 1.00 34.23 H new ATOM 0 HE ARG A 16 -4.927 0.004 -11.809 1.00 12.13 H new ATOM 0 HH11 ARG A 16 -3.371 3.112 -11.189 1.00 20.42 H new ATOM 0 HH12 ARG A 16 -2.804 3.291 -12.853 1.00 20.42 H new ATOM 0 HH21 ARG A 16 -4.196 0.241 -13.944 1.00 31.21 H new ATOM 0 HH22 ARG A 16 -3.269 1.673 -14.406 1.00 31.21 H new ATOM 232 N GLY A 17 -9.090 0.740 -7.156 1.00 23.25 N ATOM 233 CA GLY A 17 -10.439 0.815 -7.684 1.00 13.13 C ATOM 234 C GLY A 17 -11.132 -0.533 -7.698 1.00 53.14 C ATOM 235 O GLY A 17 -11.291 -1.147 -8.755 1.00 4.44 O ATOM 0 H GLY A 17 -8.941 1.252 -6.287 1.00 23.25 H new ATOM 0 HA2 GLY A 17 -11.022 1.514 -7.084 1.00 13.13 H new ATOM 0 HA3 GLY A 17 -10.407 1.214 -8.698 1.00 13.13 H new ATOM 239 N LEU A 18 -11.545 -0.997 -6.524 1.00 53.21 N ATOM 240 CA LEU A 18 -12.224 -2.283 -6.405 1.00 51.42 C ATOM 241 C LEU A 18 -13.615 -2.110 -5.803 1.00 22.52 C ATOM 242 O LEU A 18 -13.802 -2.257 -4.594 1.00 60.05 O ATOM 243 CB LEU A 18 -11.398 -3.240 -5.545 1.00 1.05 C ATOM 244 CG LEU A 18 -10.371 -4.095 -6.288 1.00 73.02 C ATOM 245 CD1 LEU A 18 -9.572 -4.941 -5.309 1.00 73.55 C ATOM 246 CD2 LEU A 18 -11.059 -4.976 -7.321 1.00 20.44 C ATOM 0 H LEU A 18 -11.422 -0.502 -5.641 1.00 53.21 H new ATOM 0 HA LEU A 18 -12.331 -2.704 -7.405 1.00 51.42 H new ATOM 0 HB2 LEU A 18 -10.875 -2.656 -4.788 1.00 1.05 H new ATOM 0 HB3 LEU A 18 -12.082 -3.905 -5.018 1.00 1.05 H new ATOM 0 HG LEU A 18 -9.681 -3.431 -6.808 1.00 73.02 H new ATOM 0 HD11 LEU A 18 -8.846 -5.543 -5.856 1.00 73.55 H new ATOM 0 HD12 LEU A 18 -9.049 -4.290 -4.608 1.00 73.55 H new ATOM 0 HD13 LEU A 18 -10.247 -5.597 -4.760 1.00 73.55 H new ATOM 0 HD21 LEU A 18 -10.313 -5.578 -7.841 1.00 20.44 H new ATOM 0 HD22 LEU A 18 -11.772 -5.633 -6.822 1.00 20.44 H new ATOM 0 HD23 LEU A 18 -11.585 -4.349 -8.041 1.00 20.44 H new ATOM 258 N HIS A 19 -14.588 -1.801 -6.653 1.00 53.33 N ATOM 259 CA HIS A 19 -15.963 -1.612 -6.205 1.00 54.42 C ATOM 260 C HIS A 19 -16.031 -0.585 -5.078 1.00 74.32 C ATOM 261 O HIS A 19 -16.816 -0.728 -4.142 1.00 15.11 O ATOM 262 CB HIS A 19 -16.557 -2.941 -5.737 1.00 1.52 C ATOM 263 CG HIS A 19 -16.393 -4.052 -6.727 1.00 42.03 C ATOM 264 ND1 HIS A 19 -17.212 -4.209 -7.825 1.00 52.32 N ATOM 265 CD2 HIS A 19 -15.495 -5.064 -6.782 1.00 14.11 C ATOM 266 CE1 HIS A 19 -16.827 -5.270 -8.511 1.00 51.02 C ATOM 267 NE2 HIS A 19 -15.787 -5.807 -7.899 1.00 42.35 N ATOM 0 H HIS A 19 -14.450 -1.676 -7.656 1.00 53.33 H new ATOM 0 HA HIS A 19 -16.546 -1.240 -7.048 1.00 54.42 H new ATOM 0 HB2 HIS A 19 -16.085 -3.230 -4.798 1.00 1.52 H new ATOM 0 HB3 HIS A 19 -17.618 -2.803 -5.531 1.00 1.52 H new ATOM 0 HD2 HIS A 19 -14.698 -5.252 -6.078 1.00 14.11 H new ATOM 0 HE1 HIS A 19 -17.285 -5.636 -9.418 1.00 51.02 H new ATOM 0 HE2 HIS A 19 -15.283 -6.639 -8.206 1.00 42.35 H new