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= 0.261 USER MOD Single : A 8 CYS SG : rot -159:sc= 0.137 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0229 USER MOD Single : A 14 CYS SG : rot 34:sc= 0.0047 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.038 5.466 -5.290 1.00 21.00 N ATOM 38 CA PRO A 4 -0.705 6.531 -4.611 1.00 12.43 C ATOM 39 C PRO A 4 -2.003 6.027 -3.989 1.00 51.22 C ATOM 40 O PRO A 4 -2.436 6.519 -2.947 1.00 32.20 O ATOM 41 CB PRO A 4 -1.002 7.528 -5.734 1.00 0.33 C ATOM 42 CG PRO A 4 -0.987 6.711 -6.979 1.00 42.34 C ATOM 43 CD PRO A 4 0.034 5.631 -6.753 1.00 71.53 C ATOM 0 HA PRO A 4 -0.140 6.957 -3.782 1.00 12.43 H new ATOM 0 HB2 PRO A 4 -1.968 8.011 -5.589 1.00 0.33 H new ATOM 0 HB3 PRO A 4 -0.252 8.319 -5.770 1.00 0.33 H new ATOM 0 HG2 PRO A 4 -1.970 6.284 -7.177 1.00 42.34 H new ATOM 0 HG3 PRO A 4 -0.725 7.321 -7.843 1.00 42.34 H new ATOM 0 HD2 PRO A 4 -0.240 4.706 -7.261 1.00 71.53 H new ATOM 0 HD3 PRO A 4 1.016 5.921 -7.127 1.00 71.53 H new ATOM 51 N VAL A 5 -2.620 5.043 -4.635 1.00 70.33 N ATOM 52 CA VAL A 5 -3.868 4.471 -4.145 1.00 32.32 C ATOM 53 C VAL A 5 -3.711 3.946 -2.722 1.00 65.11 C ATOM 54 O VAL A 5 -2.631 4.026 -2.136 1.00 23.21 O ATOM 55 CB VAL A 5 -4.355 3.325 -5.052 1.00 12.02 C ATOM 56 CG1 VAL A 5 -4.481 3.800 -6.491 1.00 51.13 C ATOM 57 CG2 VAL A 5 -3.415 2.133 -4.955 1.00 43.24 C ATOM 0 H VAL A 5 -2.276 4.625 -5.499 1.00 70.33 H new ATOM 0 HA VAL A 5 -4.608 5.271 -4.155 1.00 32.32 H new ATOM 0 HB VAL A 5 -5.341 3.009 -4.712 1.00 12.02 H new ATOM 0 HG11 VAL A 5 -4.826 2.977 -7.117 1.00 51.13 H new ATOM 0 HG12 VAL A 5 -5.197 4.620 -6.542 1.00 51.13 H new ATOM 0 HG13 VAL A 5 -3.510 4.144 -6.847 1.00 51.13 H new ATOM 0 HG21 VAL A 5 -3.774 1.333 -5.602 1.00 43.24 H new ATOM 0 HG22 VAL A 5 -2.415 2.432 -5.269 1.00 43.24 H new ATOM 0 HG23 VAL A 5 -3.381 1.779 -3.925 1.00 43.24 H new ATOM 67 N TYR A 6 -4.794 3.409 -2.172 1.00 62.44 N ATOM 68 CA TYR A 6 -4.777 2.872 -0.817 1.00 22.21 C ATOM 69 C TYR A 6 -3.643 1.866 -0.643 1.00 45.42 C ATOM 70 O TYR A 6 -3.499 0.930 -1.431 1.00 14.52 O ATOM 71 CB TYR A 6 -6.116 2.208 -0.492 1.00 21.20 C ATOM 72 CG TYR A 6 -7.314 3.072 -0.814 1.00 12.14 C ATOM 73 CD1 TYR A 6 -7.733 4.066 0.062 1.00 11.30 C ATOM 74 CD2 TYR A 6 -8.028 2.894 -1.992 1.00 41.02 C ATOM 75 CE1 TYR A 6 -8.828 4.858 -0.227 1.00 43.12 C ATOM 76 CE2 TYR A 6 -9.123 3.682 -2.290 1.00 64.03 C ATOM 77 CZ TYR A 6 -9.519 4.662 -1.405 1.00 2.43 C ATOM 78 OH TYR A 6 -10.610 5.448 -1.697 1.00 43.43 O ATOM 0 H TYR A 6 -5.695 3.334 -2.644 1.00 62.44 H new ATOM 0 HA TYR A 6 -4.613 3.700 -0.128 1.00 22.21 H new ATOM 0 HB2 TYR A 6 -6.193 1.273 -1.048 1.00 21.20 H new ATOM 0 HB3 TYR A 6 -6.137 1.952 0.567 1.00 21.20 H new ATOM 0 HD1 TYR A 6 -7.194 4.222 0.985 1.00 11.30 H new ATOM 0 HD2 TYR A 6 -7.722 2.126 -2.687 1.00 41.02 H new ATOM 0 HE1 TYR A 6 -9.141 5.626 0.465 1.00 43.12 H new ATOM 0 HE2 TYR A 6 -9.666 3.531 -3.211 1.00 64.03 H new ATOM 0 HH TYR A 6 -10.982 5.182 -2.564 1.00 43.43 H new ATOM 88 N THR A 7 -2.837 2.066 0.395 1.00 11.24 N ATOM 89 CA THR A 7 -1.715 1.179 0.674 1.00 2.22 C ATOM 90 C THR A 7 -2.178 -0.085 1.390 1.00 4.41 C ATOM 91 O THR A 7 -2.878 -0.017 2.401 1.00 44.11 O ATOM 92 CB THR A 7 -0.645 1.880 1.533 1.00 60.50 C ATOM 93 OG1 THR A 7 -1.140 2.085 2.861 1.00 61.21 O ATOM 94 CG2 THR A 7 -0.250 3.215 0.922 1.00 45.24 C ATOM 0 H THR A 7 -2.941 2.835 1.057 1.00 11.24 H new ATOM 0 HA THR A 7 -1.279 0.909 -0.288 1.00 2.22 H new ATOM 0 HB THR A 7 0.237 1.240 1.569 1.00 60.50 H new ATOM 0 HG1 THR A 7 -1.892 1.479 3.027 1.00 61.21 H new ATOM 0 HG21 THR A 7 0.506 3.691 1.546 1.00 45.24 H new ATOM 0 HG22 THR A 7 0.154 3.053 -0.077 1.00 45.24 H new ATOM 0 HG23 THR A 7 -1.127 3.860 0.859 1.00 45.24 H new ATOM 102 N CYS A 8 -1.782 -1.237 0.861 1.00 61.42 N ATOM 103 CA CYS A 8 -2.156 -2.518 1.449 1.00 4.22 C ATOM 104 C CYS A 8 -0.950 -3.189 2.102 1.00 74.14 C ATOM 105 O CYS A 8 0.193 -2.795 1.871 1.00 71.01 O ATOM 106 CB CYS A 8 -2.751 -3.439 0.382 1.00 4.12 C ATOM 107 SG CYS A 8 -3.985 -4.617 1.021 1.00 40.50 S ATOM 0 H CYS A 8 -1.202 -1.310 0.025 1.00 61.42 H new ATOM 0 HA CYS A 8 -2.907 -2.332 2.217 1.00 4.22 H new ATOM 0 HB2 CYS A 8 -3.215 -2.828 -0.393 1.00 4.12 H new ATOM 0 HB3 CYS A 8 -1.944 -3.997 -0.093 1.00 4.12 H new ATOM 0 HG CYS A 8 -4.099 -5.616 0.197 1.00 40.50 H new ATOM 112 N ARG A 9 -1.215 -4.205 2.917 1.00 53.23 N ATOM 113 CA ARG A 9 -0.153 -4.930 3.603 1.00 34.43 C ATOM 114 C ARG A 9 0.914 -5.395 2.616 1.00 12.14 C ATOM 115 O ARG A 9 0.685 -5.477 1.410 1.00 75.24 O ATOM 116 CB ARG A 9 -0.730 -6.134 4.351 1.00 1.13 C ATOM 117 CG ARG A 9 -1.195 -5.809 5.761 1.00 13.22 C ATOM 118 CD ARG A 9 -1.154 -7.036 6.658 1.00 3.14 C ATOM 119 NE ARG A 9 -2.150 -6.968 7.724 1.00 24.55 N ATOM 120 CZ ARG A 9 -2.583 -8.031 8.393 1.00 33.13 C ATOM 121 NH1 ARG A 9 -2.111 -9.237 8.108 1.00 43.52 N ATOM 122 NH2 ARG A 9 -3.491 -7.889 9.350 1.00 34.03 N ATOM 0 H ARG A 9 -2.156 -4.544 3.118 1.00 53.23 H new ATOM 0 HA ARG A 9 0.311 -4.253 4.320 1.00 34.43 H new ATOM 0 HB2 ARG A 9 -1.570 -6.535 3.784 1.00 1.13 H new ATOM 0 HB3 ARG A 9 0.026 -6.918 4.398 1.00 1.13 H new ATOM 0 HG2 ARG A 9 -0.563 -5.028 6.183 1.00 13.22 H new ATOM 0 HG3 ARG A 9 -2.211 -5.415 5.728 1.00 13.22 H new ATOM 0 HD2 ARG A 9 -1.326 -7.930 6.058 1.00 3.14 H new ATOM 0 HD3 ARG A 9 -0.160 -7.132 7.096 1.00 3.14 H new ATOM 0 HE ARG A 9 -2.534 -6.055 7.968 1.00 24.55 H new ATOM 0 HH11 ARG A 9 -1.413 -9.351 7.373 1.00 43.52 H new ATOM 0 HH12 ARG A 9 -2.446 -10.051 8.624 1.00 43.52 H new ATOM 0 HH21 ARG A 9 -3.857 -6.963 9.572 1.00 34.03 H new ATOM 0 HH22 ARG A 9 -3.823 -8.706 9.863 1.00 34.03 H new ATOM 136 N PRO A 10 2.109 -5.705 3.140 1.00 61.42 N ATOM 137 CA PRO A 10 3.235 -6.167 2.323 1.00 43.34 C ATOM 138 C PRO A 10 3.009 -7.566 1.760 1.00 14.20 C ATOM 139 O PRO A 10 3.275 -7.824 0.587 1.00 30.42 O ATOM 140 CB PRO A 10 4.409 -6.169 3.305 1.00 31.22 C ATOM 141 CG PRO A 10 3.780 -6.333 4.646 1.00 62.42 C ATOM 142 CD PRO A 10 2.453 -5.631 4.570 1.00 40.34 C ATOM 0 HA PRO A 10 3.392 -5.532 1.451 1.00 43.34 H new ATOM 0 HB2 PRO A 10 5.103 -6.982 3.091 1.00 31.22 H new ATOM 0 HB3 PRO A 10 4.977 -5.241 3.245 1.00 31.22 H new ATOM 0 HG2 PRO A 10 3.650 -7.387 4.890 1.00 62.42 H new ATOM 0 HG3 PRO A 10 4.406 -5.900 5.426 1.00 62.42 H new ATOM 0 HD2 PRO A 10 1.703 -6.122 5.190 1.00 40.34 H new ATOM 0 HD3 PRO A 10 2.524 -4.599 4.913 1.00 40.34 H new ATOM 150 N GLY A 11 2.514 -8.466 2.605 1.00 41.31 N ATOM 151 CA GLY A 11 2.260 -9.828 2.173 1.00 53.51 C ATOM 152 C GLY A 11 1.031 -9.936 1.291 1.00 24.22 C ATOM 153 O GLY A 11 0.989 -10.755 0.374 1.00 65.32 O ATOM 0 H GLY A 11 2.285 -8.276 3.581 1.00 41.31 H new ATOM 0 HA2 GLY A 11 3.128 -10.201 1.629 1.00 53.51 H new ATOM 0 HA3 GLY A 11 2.133 -10.466 3.048 1.00 53.51 H new ATOM 157 N GLN A 12 0.029 -9.109 1.571 1.00 62.22 N ATOM 158 CA GLN A 12 -1.207 -9.118 0.797 1.00 64.41 C ATOM 159 C GLN A 12 -1.127 -8.137 -0.367 1.00 51.54 C ATOM 160 O GLN A 12 -0.631 -7.019 -0.219 1.00 15.10 O ATOM 161 CB GLN A 12 -2.397 -8.770 1.693 1.00 63.33 C ATOM 162 CG GLN A 12 -2.618 -9.762 2.823 1.00 31.40 C ATOM 163 CD GLN A 12 -3.820 -9.414 3.679 1.00 50.25 C ATOM 164 OE1 GLN A 12 -4.100 -8.241 3.927 1.00 12.23 O ATOM 165 NE2 GLN A 12 -4.538 -10.433 4.134 1.00 35.32 N ATOM 0 H GLN A 12 0.049 -8.425 2.327 1.00 62.22 H new ATOM 0 HA GLN A 12 -1.347 -10.121 0.394 1.00 64.41 H new ATOM 0 HB2 GLN A 12 -2.244 -7.777 2.117 1.00 63.33 H new ATOM 0 HB3 GLN A 12 -3.299 -8.721 1.083 1.00 63.33 H new ATOM 0 HG2 GLN A 12 -2.751 -10.760 2.405 1.00 31.40 H new ATOM 0 HG3 GLN A 12 -1.728 -9.796 3.451 1.00 31.40 H new ATOM 0 HE21 GLN A 12 -4.269 -11.390 3.903 1.00 35.32 H new ATOM 0 HE22 GLN A 12 -5.359 -10.260 4.714 1.00 35.32 H new ATOM 174 N THR A 13 -1.618 -8.561 -1.528 1.00 13.23 N ATOM 175 CA THR A 13 -1.602 -7.720 -2.718 1.00 25.10 C ATOM 176 C THR A 13 -2.449 -6.469 -2.519 1.00 42.41 C ATOM 177 O THR A 13 -3.366 -6.451 -1.697 1.00 64.12 O ATOM 178 CB THR A 13 -2.116 -8.484 -3.953 1.00 13.04 C ATOM 179 OG1 THR A 13 -1.736 -9.862 -3.870 1.00 1.02 O ATOM 180 CG2 THR A 13 -1.565 -7.876 -5.234 1.00 22.44 C ATOM 0 H THR A 13 -2.032 -9.483 -1.669 1.00 13.23 H new ATOM 0 HA THR A 13 -0.565 -7.430 -2.886 1.00 25.10 H new ATOM 0 HB THR A 13 -3.203 -8.408 -3.973 1.00 13.04 H new ATOM 0 HG1 THR A 13 -2.068 -10.341 -4.658 1.00 1.02 H new ATOM 0 HG21 THR A 13 -1.942 -8.432 -6.092 1.00 22.44 H new ATOM 0 HG22 THR A 13 -1.882 -6.836 -5.308 1.00 22.44 H new ATOM 0 HG23 THR A 13 -0.476 -7.924 -5.220 1.00 22.44 H new ATOM 188 N CYS A 14 -2.137 -5.422 -3.277 1.00 34.41 N ATOM 189 CA CYS A 14 -2.870 -4.165 -3.185 1.00 32.55 C ATOM 190 C CYS A 14 -3.631 -3.883 -4.477 1.00 35.53 C ATOM 191 O CYS A 14 -3.041 -3.810 -5.554 1.00 3.13 O ATOM 192 CB CYS A 14 -1.911 -3.013 -2.883 1.00 2.51 C ATOM 193 SG CYS A 14 -0.500 -2.900 -4.030 1.00 22.15 S ATOM 0 H CYS A 14 -1.381 -5.420 -3.962 1.00 34.41 H new ATOM 0 HA CYS A 14 -3.591 -4.252 -2.372 1.00 32.55 H new ATOM 0 HB2 CYS A 14 -2.466 -2.075 -2.913 1.00 2.51 H new ATOM 0 HB3 CYS A 14 -1.532 -3.127 -1.867 1.00 2.51 H new ATOM 0 HG CYS A 14 -0.876 -3.271 -5.218 1.00 22.15 H new ATOM 198 N ALA A 15 -4.946 -3.726 -4.360 1.00 70.42 N ATOM 199 CA ALA A 15 -5.788 -3.450 -5.518 1.00 21.34 C ATOM 200 C ALA A 15 -6.292 -2.011 -5.499 1.00 33.42 C ATOM 201 O ALA A 15 -6.299 -1.360 -4.454 1.00 52.33 O ATOM 202 CB ALA A 15 -6.958 -4.421 -5.563 1.00 33.44 C ATOM 0 H ALA A 15 -5.451 -3.785 -3.476 1.00 70.42 H new ATOM 0 HA ALA A 15 -5.185 -3.584 -6.416 1.00 21.34 H new ATOM 0 HB1 ALA A 15 -7.578 -4.203 -6.433 1.00 33.44 H new ATOM 0 HB2 ALA A 15 -6.581 -5.442 -5.632 1.00 33.44 H new ATOM 0 HB3 ALA A 15 -7.554 -4.315 -4.657 1.00 33.44 H new ATOM 208 N ARG A 16 -6.713 -1.521 -6.660 1.00 71.54 N ATOM 209 CA ARG A 16 -7.217 -0.159 -6.777 1.00 54.40 C ATOM 210 C ARG A 16 -8.416 -0.101 -7.720 1.00 30.25 C ATOM 211 O ARG A 16 -8.397 -0.688 -8.800 1.00 74.25 O ATOM 212 CB ARG A 16 -6.115 0.775 -7.280 1.00 25.31 C ATOM 213 CG ARG A 16 -5.490 0.328 -8.592 1.00 12.42 C ATOM 214 CD ARG A 16 -4.410 1.295 -9.052 1.00 72.11 C ATOM 215 NE ARG A 16 -3.599 0.736 -10.130 1.00 42.02 N ATOM 216 CZ ARG A 16 -2.687 1.432 -10.800 1.00 61.21 C ATOM 217 NH1 ARG A 16 -2.471 2.706 -10.504 1.00 11.00 N ATOM 218 NH2 ARG A 16 -1.988 0.853 -11.768 1.00 72.13 N ATOM 0 H ARG A 16 -6.715 -2.048 -7.533 1.00 71.54 H new ATOM 0 HA ARG A 16 -7.538 0.168 -5.788 1.00 54.40 H new ATOM 0 HB2 ARG A 16 -6.528 1.776 -7.406 1.00 25.31 H new ATOM 0 HB3 ARG A 16 -5.336 0.845 -6.521 1.00 25.31 H new ATOM 0 HG2 ARG A 16 -5.062 -0.667 -8.472 1.00 12.42 H new ATOM 0 HG3 ARG A 16 -6.262 0.253 -9.357 1.00 12.42 H new ATOM 0 HD2 ARG A 16 -4.873 2.222 -9.390 1.00 72.11 H new ATOM 0 HD3 ARG A 16 -3.767 1.549 -8.209 1.00 72.11 H new ATOM 0 HE ARG A 16 -3.740 -0.242 -10.382 1.00 42.02 H new ATOM 0 HH11 ARG A 16 -3.006 3.154 -9.760 1.00 11.00 H new ATOM 0 HH12 ARG A 16 -1.770 3.238 -11.020 1.00 11.00 H new ATOM 0 HH21 ARG A 16 -2.151 -0.127 -11.998 1.00 72.13 H new ATOM 0 HH22 ARG A 16 -1.288 1.388 -12.282 1.00 72.13 H new ATOM 232 N GLY A 17 -9.458 0.610 -7.301 1.00 13.52 N ATOM 233 CA GLY A 17 -10.651 0.731 -8.119 1.00 30.23 C ATOM 234 C GLY A 17 -11.434 -0.565 -8.197 1.00 2.14 C ATOM 235 O GLY A 17 -11.530 -1.178 -9.261 1.00 21.04 O ATOM 0 H GLY A 17 -9.498 1.104 -6.410 1.00 13.52 H new ATOM 0 HA2 GLY A 17 -11.290 1.514 -7.711 1.00 30.23 H new ATOM 0 HA3 GLY A 17 -10.368 1.042 -9.125 1.00 30.23 H new ATOM 239 N LEU A 18 -11.994 -0.985 -7.067 1.00 44.34 N ATOM 240 CA LEU A 18 -12.771 -2.218 -7.011 1.00 51.23 C ATOM 241 C LEU A 18 -14.085 -2.000 -6.268 1.00 53.43 C ATOM 242 O LEU A 18 -14.160 -2.178 -5.052 1.00 51.41 O ATOM 243 CB LEU A 18 -11.963 -3.323 -6.328 1.00 52.41 C ATOM 244 CG LEU A 18 -11.105 -4.192 -7.247 1.00 62.51 C ATOM 245 CD1 LEU A 18 -10.303 -5.198 -6.435 1.00 10.41 C ATOM 246 CD2 LEU A 18 -11.974 -4.905 -8.273 1.00 35.05 C ATOM 0 H LEU A 18 -11.924 -0.490 -6.178 1.00 44.34 H new ATOM 0 HA LEU A 18 -12.999 -2.522 -8.033 1.00 51.23 H new ATOM 0 HB2 LEU A 18 -11.312 -2.863 -5.584 1.00 52.41 H new ATOM 0 HB3 LEU A 18 -12.654 -3.971 -5.789 1.00 52.41 H new ATOM 0 HG LEU A 18 -10.407 -3.545 -7.778 1.00 62.51 H new ATOM 0 HD11 LEU A 18 -9.698 -5.808 -7.106 1.00 10.41 H new ATOM 0 HD12 LEU A 18 -9.652 -4.668 -5.740 1.00 10.41 H new ATOM 0 HD13 LEU A 18 -10.984 -5.840 -5.876 1.00 10.41 H new ATOM 0 HD21 LEU A 18 -11.346 -5.519 -8.918 1.00 35.05 H new ATOM 0 HD22 LEU A 18 -12.696 -5.540 -7.760 1.00 35.05 H new ATOM 0 HD23 LEU A 18 -12.503 -4.168 -8.877 1.00 35.05 H new ATOM 258 N HIS A 19 -15.121 -1.615 -7.008 1.00 44.01 N ATOM 259 CA HIS A 19 -16.434 -1.375 -6.420 1.00 25.33 C ATOM 260 C HIS A 19 -16.338 -0.383 -5.264 1.00 72.34 C ATOM 261 O HIS A 19 -17.012 -0.534 -4.246 1.00 70.43 O ATOM 262 CB HIS A 19 -17.044 -2.689 -5.930 1.00 40.13 C ATOM 263 CG HIS A 19 -17.011 -3.782 -6.953 1.00 75.33 C ATOM 264 ND1 HIS A 19 -17.919 -3.872 -7.988 1.00 22.22 N ATOM 265 CD2 HIS A 19 -16.173 -4.835 -7.098 1.00 3.21 C ATOM 266 CE1 HIS A 19 -17.641 -4.934 -8.723 1.00 44.34 C ATOM 267 NE2 HIS A 19 -16.585 -5.535 -8.205 1.00 11.11 N ATOM 0 H HIS A 19 -15.076 -1.463 -8.016 1.00 44.01 H new ATOM 0 HA HIS A 19 -17.078 -0.949 -7.189 1.00 25.33 H new ATOM 0 HB2 HIS A 19 -16.508 -3.019 -5.040 1.00 40.13 H new ATOM 0 HB3 HIS A 19 -18.078 -2.512 -5.633 1.00 40.13 H new ATOM 0 HD2 HIS A 19 -15.336 -5.079 -6.461 1.00 3.21 H new ATOM 0 HE1 HIS A 19 -18.185 -5.256 -9.599 1.00 44.34 H new ATOM 0 HE2 HIS A 19 -16.147 -6.381 -8.568 1.00 11.11 H new