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= 0.43 USER MOD Single : A 8 CYS SG : rot -158:sc= 0.313 USER MOD Single : A 12 GLN : amide:sc= -0.0207 K(o=-0.021,f=-1.6) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 37:sc= 0.0197 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.324 5.377 -5.363 1.00 55.43 N ATOM 38 CA PRO A 4 -0.462 6.457 -4.759 1.00 12.32 C ATOM 39 C PRO A 4 -1.787 5.961 -4.189 1.00 42.50 C ATOM 40 O PRO A 4 -2.277 6.482 -3.187 1.00 3.03 O ATOM 41 CB PRO A 4 -0.708 7.414 -5.928 1.00 2.52 C ATOM 42 CG PRO A 4 -0.622 6.558 -7.143 1.00 64.35 C ATOM 43 CD PRO A 4 0.394 5.494 -6.829 1.00 41.35 C ATOM 0 HA PRO A 4 0.056 6.916 -3.917 1.00 12.32 H new ATOM 0 HB2 PRO A 4 -1.684 7.892 -5.849 1.00 2.52 H new ATOM 0 HB3 PRO A 4 0.036 8.210 -5.951 1.00 2.52 H new ATOM 0 HG2 PRO A 4 -1.590 6.116 -7.378 1.00 64.35 H new ATOM 0 HG3 PRO A 4 -0.319 7.143 -8.012 1.00 64.35 H new ATOM 0 HD2 PRO A 4 0.153 4.551 -7.319 1.00 41.35 H new ATOM 0 HD3 PRO A 4 1.392 5.780 -7.162 1.00 41.35 H new ATOM 51 N VAL A 5 -2.362 4.952 -4.834 1.00 73.40 N ATOM 52 CA VAL A 5 -3.630 4.384 -4.390 1.00 40.32 C ATOM 53 C VAL A 5 -3.542 3.905 -2.946 1.00 0.55 C ATOM 54 O VAL A 5 -2.494 4.013 -2.308 1.00 33.33 O ATOM 55 CB VAL A 5 -4.062 3.207 -5.284 1.00 65.34 C ATOM 56 CG1 VAL A 5 -4.117 3.636 -6.743 1.00 21.33 C ATOM 57 CG2 VAL A 5 -3.119 2.027 -5.103 1.00 23.24 C ATOM 0 H VAL A 5 -1.970 4.510 -5.666 1.00 73.40 H new ATOM 0 HA VAL A 5 -4.374 5.177 -4.462 1.00 40.32 H new ATOM 0 HB VAL A 5 -5.062 2.894 -4.984 1.00 65.34 H new ATOM 0 HG11 VAL A 5 -4.424 2.791 -7.359 1.00 21.33 H new ATOM 0 HG12 VAL A 5 -4.835 4.448 -6.857 1.00 21.33 H new ATOM 0 HG13 VAL A 5 -3.131 3.977 -7.060 1.00 21.33 H new ATOM 0 HG21 VAL A 5 -3.439 1.204 -5.742 1.00 23.24 H new ATOM 0 HG22 VAL A 5 -2.107 2.325 -5.375 1.00 23.24 H new ATOM 0 HG23 VAL A 5 -3.135 1.705 -4.062 1.00 23.24 H new ATOM 67 N TYR A 6 -4.648 3.377 -2.435 1.00 74.52 N ATOM 68 CA TYR A 6 -4.697 2.882 -1.064 1.00 54.42 C ATOM 69 C TYR A 6 -3.567 1.892 -0.801 1.00 50.04 C ATOM 70 O TYR A 6 -3.309 0.997 -1.607 1.00 2.00 O ATOM 71 CB TYR A 6 -6.047 2.218 -0.787 1.00 51.22 C ATOM 72 CG TYR A 6 -7.233 3.062 -1.197 1.00 2.32 C ATOM 73 CD1 TYR A 6 -7.702 4.080 -0.376 1.00 14.24 C ATOM 74 CD2 TYR A 6 -7.884 2.842 -2.404 1.00 31.30 C ATOM 75 CE1 TYR A 6 -8.786 4.854 -0.745 1.00 62.42 C ATOM 76 CE2 TYR A 6 -8.967 3.611 -2.782 1.00 52.13 C ATOM 77 CZ TYR A 6 -9.414 4.616 -1.950 1.00 34.44 C ATOM 78 OH TYR A 6 -10.494 5.383 -2.322 1.00 41.33 O ATOM 0 H TYR A 6 -5.523 3.280 -2.949 1.00 74.52 H new ATOM 0 HA TYR A 6 -4.574 3.732 -0.393 1.00 54.42 H new ATOM 0 HB2 TYR A 6 -6.089 1.266 -1.316 1.00 51.22 H new ATOM 0 HB3 TYR A 6 -6.121 1.995 0.277 1.00 51.22 H new ATOM 0 HD1 TYR A 6 -7.211 4.270 0.567 1.00 14.24 H new ATOM 0 HD2 TYR A 6 -7.537 2.056 -3.058 1.00 31.30 H new ATOM 0 HE1 TYR A 6 -9.139 5.640 -0.094 1.00 62.42 H new ATOM 0 HE2 TYR A 6 -9.461 3.426 -3.724 1.00 52.13 H new ATOM 0 HH TYR A 6 -10.819 5.087 -3.198 1.00 41.33 H new ATOM 88 N THR A 7 -2.895 2.058 0.334 1.00 51.53 N ATOM 89 CA THR A 7 -1.792 1.181 0.705 1.00 51.14 C ATOM 90 C THR A 7 -2.302 -0.089 1.377 1.00 44.25 C ATOM 91 O THR A 7 -3.021 -0.030 2.374 1.00 11.21 O ATOM 92 CB THR A 7 -0.805 1.889 1.652 1.00 13.10 C ATOM 93 OG1 THR A 7 -1.452 2.197 2.892 1.00 41.00 O ATOM 94 CG2 THR A 7 -0.272 3.167 1.022 1.00 62.45 C ATOM 0 H THR A 7 -3.096 2.793 1.013 1.00 51.53 H new ATOM 0 HA THR A 7 -1.273 0.918 -0.217 1.00 51.14 H new ATOM 0 HB THR A 7 0.033 1.217 1.836 1.00 13.10 H new ATOM 0 HG1 THR A 7 -2.246 1.632 2.996 1.00 41.00 H new ATOM 0 HG21 THR A 7 0.423 3.649 1.710 1.00 62.45 H new ATOM 0 HG22 THR A 7 0.245 2.927 0.093 1.00 62.45 H new ATOM 0 HG23 THR A 7 -1.101 3.842 0.812 1.00 62.45 H new ATOM 102 N CYS A 8 -1.924 -1.237 0.825 1.00 50.05 N ATOM 103 CA CYS A 8 -2.342 -2.522 1.370 1.00 34.53 C ATOM 104 C CYS A 8 -1.201 -3.186 2.135 1.00 64.44 C ATOM 105 O CYS A 8 -0.043 -2.784 2.015 1.00 72.22 O ATOM 106 CB CYS A 8 -2.823 -3.444 0.248 1.00 35.41 C ATOM 107 SG CYS A 8 -4.101 -4.637 0.762 1.00 52.01 S ATOM 0 H CYS A 8 -1.328 -1.303 -0.000 1.00 50.05 H new ATOM 0 HA CYS A 8 -3.165 -2.344 2.062 1.00 34.53 H new ATOM 0 HB2 CYS A 8 -3.216 -2.834 -0.565 1.00 35.41 H new ATOM 0 HB3 CYS A 8 -1.968 -3.992 -0.149 1.00 35.41 H new ATOM 0 HG CYS A 8 -4.111 -5.644 -0.061 1.00 52.01 H new ATOM 112 N ARG A 9 -1.535 -4.205 2.920 1.00 71.12 N ATOM 113 CA ARG A 9 -0.539 -4.924 3.704 1.00 22.43 C ATOM 114 C ARG A 9 0.621 -5.381 2.824 1.00 52.43 C ATOM 115 O ARG A 9 0.508 -5.463 1.600 1.00 25.14 O ATOM 116 CB ARG A 9 -1.176 -6.133 4.393 1.00 11.52 C ATOM 117 CG ARG A 9 -1.776 -5.812 5.753 1.00 61.35 C ATOM 118 CD ARG A 9 -1.810 -7.040 6.650 1.00 40.25 C ATOM 119 NE ARG A 9 -2.810 -6.918 7.707 1.00 53.44 N ATOM 120 CZ ARG A 9 -3.081 -7.883 8.578 1.00 65.32 C ATOM 121 NH1 ARG A 9 -2.428 -9.036 8.518 1.00 32.03 N ATOM 122 NH2 ARG A 9 -4.005 -7.697 9.511 1.00 2.34 N ATOM 0 H ARG A 9 -2.488 -4.551 3.030 1.00 71.12 H new ATOM 0 HA ARG A 9 -0.151 -4.244 4.462 1.00 22.43 H new ATOM 0 HB2 ARG A 9 -1.955 -6.539 3.748 1.00 11.52 H new ATOM 0 HB3 ARG A 9 -0.423 -6.912 4.512 1.00 11.52 H new ATOM 0 HG2 ARG A 9 -1.193 -5.026 6.233 1.00 61.35 H new ATOM 0 HG3 ARG A 9 -2.787 -5.426 5.624 1.00 61.35 H new ATOM 0 HD2 ARG A 9 -2.025 -7.923 6.048 1.00 40.25 H new ATOM 0 HD3 ARG A 9 -0.827 -7.190 7.096 1.00 40.25 H new ATOM 0 HE ARG A 9 -3.329 -6.043 7.780 1.00 53.44 H new ATOM 0 HH11 ARG A 9 -1.716 -9.182 7.802 1.00 32.03 H new ATOM 0 HH12 ARG A 9 -2.637 -9.776 9.188 1.00 32.03 H new ATOM 0 HH21 ARG A 9 -4.509 -6.812 9.560 1.00 2.34 H new ATOM 0 HH22 ARG A 9 -4.212 -8.439 10.179 1.00 2.34 H new ATOM 136 N PRO A 10 1.763 -5.684 3.459 1.00 52.33 N ATOM 137 CA PRO A 10 2.965 -6.137 2.753 1.00 50.44 C ATOM 138 C PRO A 10 2.803 -7.536 2.170 1.00 35.42 C ATOM 139 O PRO A 10 3.113 -7.774 1.004 1.00 51.13 O ATOM 140 CB PRO A 10 4.039 -6.132 3.843 1.00 64.32 C ATOM 141 CG PRO A 10 3.287 -6.302 5.117 1.00 34.22 C ATOM 142 CD PRO A 10 1.968 -5.608 4.915 1.00 60.31 C ATOM 0 HA PRO A 10 3.201 -5.501 1.900 1.00 50.44 H new ATOM 0 HB2 PRO A 10 4.756 -6.940 3.696 1.00 64.32 H new ATOM 0 HB3 PRO A 10 4.604 -5.200 3.838 1.00 64.32 H new ATOM 0 HG2 PRO A 10 3.141 -7.358 5.346 1.00 34.22 H new ATOM 0 HG3 PRO A 10 3.833 -5.866 5.954 1.00 34.22 H new ATOM 0 HD2 PRO A 10 1.165 -6.104 5.460 1.00 60.31 H new ATOM 0 HD3 PRO A 10 1.999 -4.576 5.263 1.00 60.31 H new ATOM 150 N GLY A 11 2.313 -8.461 2.991 1.00 22.01 N ATOM 151 CA GLY A 11 2.118 -9.826 2.539 1.00 72.03 C ATOM 152 C GLY A 11 1.008 -9.944 1.513 1.00 44.45 C ATOM 153 O GLY A 11 1.112 -10.721 0.564 1.00 44.41 O ATOM 0 H GLY A 11 2.048 -8.289 3.961 1.00 22.01 H new ATOM 0 HA2 GLY A 11 3.047 -10.199 2.109 1.00 72.03 H new ATOM 0 HA3 GLY A 11 1.886 -10.459 3.395 1.00 72.03 H new ATOM 157 N GLN A 12 -0.057 -9.172 1.704 1.00 44.44 N ATOM 158 CA GLN A 12 -1.191 -9.195 0.787 1.00 23.15 C ATOM 159 C GLN A 12 -0.991 -8.201 -0.352 1.00 63.41 C ATOM 160 O GLN A 12 -0.388 -7.143 -0.169 1.00 65.35 O ATOM 161 CB GLN A 12 -2.485 -8.876 1.537 1.00 54.11 C ATOM 162 CG GLN A 12 -2.995 -10.027 2.389 1.00 22.21 C ATOM 163 CD GLN A 12 -3.634 -11.126 1.563 1.00 15.14 C ATOM 164 OE1 GLN A 12 -3.655 -11.062 0.334 1.00 73.22 O ATOM 165 NE2 GLN A 12 -4.161 -12.142 2.236 1.00 22.44 N ATOM 0 H GLN A 12 -0.158 -8.523 2.485 1.00 44.44 H new ATOM 0 HA GLN A 12 -1.262 -10.196 0.362 1.00 23.15 H new ATOM 0 HB2 GLN A 12 -2.320 -8.008 2.175 1.00 54.11 H new ATOM 0 HB3 GLN A 12 -3.254 -8.600 0.816 1.00 54.11 H new ATOM 0 HG2 GLN A 12 -2.167 -10.444 2.963 1.00 22.21 H new ATOM 0 HG3 GLN A 12 -3.722 -9.648 3.107 1.00 22.21 H new ATOM 0 HE21 GLN A 12 -4.121 -12.154 3.255 1.00 22.44 H new ATOM 0 HE22 GLN A 12 -4.606 -12.910 1.734 1.00 22.44 H new ATOM 174 N THR A 13 -1.501 -8.548 -1.530 1.00 24.51 N ATOM 175 CA THR A 13 -1.377 -7.688 -2.700 1.00 22.23 C ATOM 176 C THR A 13 -2.235 -6.437 -2.555 1.00 55.04 C ATOM 177 O THR A 13 -3.187 -6.411 -1.775 1.00 34.42 O ATOM 178 CB THR A 13 -1.782 -8.430 -3.988 1.00 12.44 C ATOM 179 OG1 THR A 13 -1.400 -9.807 -3.901 1.00 50.21 O ATOM 180 CG2 THR A 13 -1.131 -7.793 -5.206 1.00 51.02 C ATOM 0 H THR A 13 -2.004 -9.419 -1.699 1.00 24.51 H new ATOM 0 HA THR A 13 -0.328 -7.399 -2.771 1.00 22.23 H new ATOM 0 HB THR A 13 -2.864 -8.361 -4.096 1.00 12.44 H new ATOM 0 HG1 THR A 13 -1.663 -10.272 -4.723 1.00 50.21 H new ATOM 0 HG21 THR A 13 -1.431 -8.334 -6.104 1.00 51.02 H new ATOM 0 HG22 THR A 13 -1.448 -6.753 -5.286 1.00 51.02 H new ATOM 0 HG23 THR A 13 -0.047 -7.835 -5.103 1.00 51.02 H new ATOM 188 N CYS A 14 -1.894 -5.400 -3.313 1.00 70.22 N ATOM 189 CA CYS A 14 -2.634 -4.145 -3.270 1.00 43.44 C ATOM 190 C CYS A 14 -3.312 -3.867 -4.609 1.00 44.30 C ATOM 191 O CYS A 14 -2.651 -3.771 -5.643 1.00 1.32 O ATOM 192 CB CYS A 14 -1.698 -2.989 -2.911 1.00 22.14 C ATOM 193 SG CYS A 14 -0.205 -2.890 -3.951 1.00 15.44 S ATOM 0 H CYS A 14 -1.109 -5.404 -3.965 1.00 70.22 H new ATOM 0 HA CYS A 14 -3.404 -4.232 -2.504 1.00 43.44 H new ATOM 0 HB2 CYS A 14 -2.248 -2.051 -2.993 1.00 22.14 H new ATOM 0 HB3 CYS A 14 -1.396 -3.091 -1.869 1.00 22.14 H new ATOM 0 HG CYS A 14 -0.505 -3.215 -5.173 1.00 15.44 H new ATOM 198 N ALA A 15 -4.634 -3.738 -4.581 1.00 31.51 N ATOM 199 CA ALA A 15 -5.401 -3.469 -5.791 1.00 33.43 C ATOM 200 C ALA A 15 -5.934 -2.040 -5.797 1.00 22.54 C ATOM 201 O ALA A 15 -6.035 -1.401 -4.749 1.00 64.33 O ATOM 202 CB ALA A 15 -6.547 -4.462 -5.921 1.00 20.22 C ATOM 0 H ALA A 15 -5.196 -3.815 -3.734 1.00 31.51 H new ATOM 0 HA ALA A 15 -4.735 -3.584 -6.646 1.00 33.43 H new ATOM 0 HB1 ALA A 15 -7.111 -4.249 -6.829 1.00 20.22 H new ATOM 0 HB2 ALA A 15 -6.147 -5.475 -5.971 1.00 20.22 H new ATOM 0 HB3 ALA A 15 -7.205 -4.374 -5.056 1.00 20.22 H new ATOM 208 N ARG A 16 -6.273 -1.545 -6.982 1.00 65.14 N ATOM 209 CA ARG A 16 -6.793 -0.191 -7.124 1.00 42.51 C ATOM 210 C ARG A 16 -8.066 -0.182 -7.965 1.00 70.51 C ATOM 211 O ARG A 16 -8.085 -0.688 -9.086 1.00 63.15 O ATOM 212 CB ARG A 16 -5.741 0.718 -7.763 1.00 11.41 C ATOM 213 CG ARG A 16 -5.316 0.275 -9.153 1.00 21.50 C ATOM 214 CD ARG A 16 -6.005 1.093 -10.234 1.00 61.40 C ATOM 215 NE ARG A 16 -5.346 2.377 -10.452 1.00 4.41 N ATOM 216 CZ ARG A 16 -5.663 3.208 -11.438 1.00 50.44 C ATOM 217 NH1 ARG A 16 -6.626 2.891 -12.293 1.00 43.00 N ATOM 218 NH2 ARG A 16 -5.017 4.360 -11.571 1.00 73.12 N ATOM 0 H ARG A 16 -6.197 -2.062 -7.858 1.00 65.14 H new ATOM 0 HA ARG A 16 -7.033 0.185 -6.129 1.00 42.51 H new ATOM 0 HB2 ARG A 16 -6.136 1.732 -7.819 1.00 11.41 H new ATOM 0 HB3 ARG A 16 -4.863 0.753 -7.118 1.00 11.41 H new ATOM 0 HG2 ARG A 16 -4.235 0.375 -9.253 1.00 21.50 H new ATOM 0 HG3 ARG A 16 -5.552 -0.780 -9.288 1.00 21.50 H new ATOM 0 HD2 ARG A 16 -6.014 0.528 -11.166 1.00 61.40 H new ATOM 0 HD3 ARG A 16 -7.045 1.262 -9.953 1.00 61.40 H new ATOM 0 HE ARG A 16 -4.601 2.651 -9.812 1.00 4.41 H new ATOM 0 HH11 ARG A 16 -7.125 2.007 -12.194 1.00 43.00 H new ATOM 0 HH12 ARG A 16 -6.867 3.531 -13.049 1.00 43.00 H new ATOM 0 HH21 ARG A 16 -4.276 4.608 -10.915 1.00 73.12 H new ATOM 0 HH22 ARG A 16 -5.262 4.997 -12.329 1.00 73.12 H new ATOM 232 N GLY A 17 -9.130 0.395 -7.414 1.00 45.24 N ATOM 233 CA GLY A 17 -10.392 0.458 -8.127 1.00 71.31 C ATOM 234 C GLY A 17 -11.152 -0.853 -8.077 1.00 24.10 C ATOM 235 O GLY A 17 -11.286 -1.540 -9.090 1.00 75.43 O ATOM 0 H GLY A 17 -9.140 0.820 -6.487 1.00 45.24 H new ATOM 0 HA2 GLY A 17 -11.009 1.248 -7.699 1.00 71.31 H new ATOM 0 HA3 GLY A 17 -10.205 0.727 -9.167 1.00 71.31 H new ATOM 239 N LEU A 18 -11.648 -1.203 -6.895 1.00 50.54 N ATOM 240 CA LEU A 18 -12.397 -2.441 -6.716 1.00 71.53 C ATOM 241 C LEU A 18 -13.745 -2.172 -6.056 1.00 33.02 C ATOM 242 O LEU A 18 -13.885 -2.284 -4.837 1.00 71.14 O ATOM 243 CB LEU A 18 -11.591 -3.430 -5.872 1.00 73.30 C ATOM 244 CG LEU A 18 -10.722 -4.421 -6.647 1.00 23.35 C ATOM 245 CD1 LEU A 18 -9.833 -5.208 -5.696 1.00 4.31 C ATOM 246 CD2 LEU A 18 -11.589 -5.362 -7.469 1.00 75.35 C ATOM 0 H LEU A 18 -11.545 -0.646 -6.047 1.00 50.54 H new ATOM 0 HA LEU A 18 -12.576 -2.874 -7.700 1.00 71.53 H new ATOM 0 HB2 LEU A 18 -10.948 -2.863 -5.199 1.00 73.30 H new ATOM 0 HB3 LEU A 18 -12.285 -3.995 -5.249 1.00 73.30 H new ATOM 0 HG LEU A 18 -10.084 -3.859 -7.329 1.00 23.35 H new ATOM 0 HD11 LEU A 18 -9.222 -5.908 -6.265 1.00 4.31 H new ATOM 0 HD12 LEU A 18 -9.186 -4.521 -5.151 1.00 4.31 H new ATOM 0 HD13 LEU A 18 -10.454 -5.759 -4.990 1.00 4.31 H new ATOM 0 HD21 LEU A 18 -10.953 -6.060 -8.014 1.00 75.35 H new ATOM 0 HD22 LEU A 18 -12.253 -5.917 -6.806 1.00 75.35 H new ATOM 0 HD23 LEU A 18 -12.183 -4.784 -8.177 1.00 75.35 H new ATOM 258 N HIS A 19 -14.736 -1.818 -6.868 1.00 73.20 N ATOM 259 CA HIS A 19 -16.075 -1.536 -6.363 1.00 11.53 C ATOM 260 C HIS A 19 -16.029 -0.477 -5.265 1.00 31.23 C ATOM 261 O HIS A 19 -16.777 -0.546 -4.290 1.00 71.44 O ATOM 262 CB HIS A 19 -16.722 -2.814 -5.828 1.00 42.24 C ATOM 263 CG HIS A 19 -16.735 -3.937 -6.819 1.00 35.33 C ATOM 264 ND1 HIS A 19 -17.653 -4.026 -7.844 1.00 52.40 N ATOM 265 CD2 HIS A 19 -15.935 -5.023 -6.937 1.00 52.55 C ATOM 266 CE1 HIS A 19 -17.418 -5.117 -8.550 1.00 30.44 C ATOM 267 NE2 HIS A 19 -16.380 -5.740 -8.020 1.00 72.05 N ATOM 0 H HIS A 19 -14.637 -1.720 -7.878 1.00 73.20 H new ATOM 0 HA HIS A 19 -16.675 -1.153 -7.189 1.00 11.53 H new ATOM 0 HB2 HIS A 19 -16.188 -3.135 -4.934 1.00 42.24 H new ATOM 0 HB3 HIS A 19 -17.746 -2.594 -5.526 1.00 42.24 H new ATOM 0 HD2 HIS A 19 -15.102 -5.278 -6.298 1.00 52.55 H new ATOM 0 HE1 HIS A 19 -17.978 -5.444 -9.413 1.00 30.44 H new ATOM 0 HE2 HIS A 19 -15.975 -6.612 -8.360 1.00 72.05 H new