USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 2 HIS : no HD1:sc= -0.021 K(o=-0.021,f=-0.58) USER MOD Single : A 6 THR OG1 : rot -33:sc= 1.19 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0164 USER MOD Single : A 8 SER OG : rot 180:sc= -0.156 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.067 3.293 -0.232 1.00 20.02 N ATOM 9 CA HIS A 2 -4.757 3.025 -1.632 1.00 51.43 C ATOM 10 C HIS A 2 -3.463 2.227 -1.759 1.00 35.12 C ATOM 11 O HIS A 2 -2.942 1.707 -0.772 1.00 15.21 O ATOM 12 CB HIS A 2 -4.638 4.337 -2.409 1.00 71.21 C ATOM 13 CG HIS A 2 -5.320 4.306 -3.742 1.00 25.44 C ATOM 14 ND1 HIS A 2 -4.635 4.318 -4.939 1.00 51.40 N ATOM 15 CD2 HIS A 2 -6.634 4.262 -4.064 1.00 63.50 C ATOM 16 CE1 HIS A 2 -5.497 4.285 -5.939 1.00 2.13 C ATOM 17 NE2 HIS A 2 -6.718 4.250 -5.435 1.00 11.45 N ATOM 0 HA HIS A 2 -5.571 2.434 -2.052 1.00 51.43 H new ATOM 0 HB2 HIS A 2 -5.062 5.144 -1.811 1.00 71.21 H new ATOM 0 HB3 HIS A 2 -3.583 4.569 -2.555 1.00 71.21 H new ATOM 0 HD2 HIS A 2 -7.463 4.240 -3.372 1.00 63.50 H new ATOM 0 HE1 HIS A 2 -5.247 4.286 -6.990 1.00 2.13 H new ATOM 0 HE2 HIS A 2 -7.582 4.219 -5.976 1.00 11.45 H new ATOM 25 N CYS A 3 -2.950 2.132 -2.981 1.00 42.33 N ATOM 26 CA CYS A 3 -1.718 1.396 -3.238 1.00 3.34 C ATOM 27 C CYS A 3 -0.538 2.350 -3.402 1.00 4.22 C ATOM 28 O CYS A 3 -0.427 3.048 -4.411 1.00 13.33 O ATOM 29 CB CYS A 3 -1.868 0.531 -4.491 1.00 62.31 C ATOM 30 SG CYS A 3 -3.274 -0.626 -4.434 1.00 63.55 S ATOM 0 H CYS A 3 -3.369 2.556 -3.809 1.00 42.33 H new ATOM 0 HA CYS A 3 -1.524 0.751 -2.381 1.00 3.34 H new ATOM 0 HB2 CYS A 3 -1.983 1.183 -5.357 1.00 62.31 H new ATOM 0 HB3 CYS A 3 -0.950 -0.037 -4.639 1.00 62.31 H new ATOM 35 N ILE A 4 0.340 2.373 -2.406 1.00 10.43 N ATOM 36 CA ILE A 4 1.512 3.239 -2.440 1.00 63.43 C ATOM 37 C ILE A 4 2.768 2.480 -2.029 1.00 54.23 C ATOM 38 O ILE A 4 2.709 1.435 -1.381 1.00 11.21 O ATOM 39 CB ILE A 4 1.337 4.460 -1.518 1.00 34.34 C ATOM 40 CG1 ILE A 4 0.507 4.082 -0.289 1.00 72.23 C ATOM 41 CG2 ILE A 4 0.681 5.606 -2.274 1.00 43.53 C ATOM 42 CD1 ILE A 4 1.113 2.963 0.529 1.00 30.25 C ATOM 0 H ILE A 4 0.262 1.802 -1.565 1.00 10.43 H new ATOM 0 HA ILE A 4 1.620 3.584 -3.468 1.00 63.43 H new ATOM 0 HB ILE A 4 2.321 4.788 -1.183 1.00 34.34 H new ATOM 0 HG12 ILE A 4 0.389 4.961 0.344 1.00 72.23 H new ATOM 0 HG13 ILE A 4 -0.491 3.786 -0.612 1.00 72.23 H new ATOM 0 HG21 ILE A 4 0.564 6.461 -1.608 1.00 43.53 H new ATOM 0 HG22 ILE A 4 1.306 5.888 -3.121 1.00 43.53 H new ATOM 0 HG23 ILE A 4 -0.298 5.291 -2.635 1.00 43.53 H new ATOM 0 HD11 ILE A 4 0.471 2.748 1.384 1.00 30.25 H new ATOM 0 HD12 ILE A 4 1.205 2.070 -0.089 1.00 30.25 H new ATOM 0 HD13 ILE A 4 2.099 3.264 0.882 1.00 30.25 H new ATOM 54 N PRO A 5 3.936 3.019 -2.410 1.00 43.04 N ATOM 55 CA PRO A 5 5.231 2.411 -2.090 1.00 40.11 C ATOM 56 C PRO A 5 5.563 2.503 -0.605 1.00 13.03 C ATOM 57 O PRO A 5 5.161 3.447 0.075 1.00 54.32 O ATOM 58 CB PRO A 5 6.224 3.237 -2.912 1.00 0.12 C ATOM 59 CG PRO A 5 5.555 4.554 -3.101 1.00 62.30 C ATOM 60 CD PRO A 5 4.082 4.264 -3.184 1.00 4.33 C ATOM 0 HA PRO A 5 5.249 1.346 -2.320 1.00 40.11 H new ATOM 0 HB2 PRO A 5 7.175 3.347 -2.390 1.00 0.12 H new ATOM 0 HB3 PRO A 5 6.439 2.761 -3.869 1.00 0.12 H new ATOM 0 HG2 PRO A 5 5.774 5.225 -2.271 1.00 62.30 H new ATOM 0 HG3 PRO A 5 5.908 5.044 -4.009 1.00 62.30 H new ATOM 0 HD2 PRO A 5 3.488 5.073 -2.759 1.00 4.33 H new ATOM 0 HD3 PRO A 5 3.755 4.137 -4.216 1.00 4.33 H new ATOM 68 N THR A 6 6.299 1.515 -0.105 1.00 11.23 N ATOM 69 CA THR A 6 6.684 1.483 1.300 1.00 44.03 C ATOM 70 C THR A 6 8.081 0.899 1.475 1.00 1.13 C ATOM 71 O THR A 6 8.779 0.628 0.497 1.00 4.42 O ATOM 72 CB THR A 6 5.687 0.661 2.138 1.00 73.43 C ATOM 73 OG1 THR A 6 5.908 -0.738 1.928 1.00 52.21 O ATOM 74 CG2 THR A 6 4.253 1.014 1.772 1.00 13.50 C ATOM 0 H THR A 6 6.640 0.726 -0.653 1.00 11.23 H new ATOM 0 HA THR A 6 6.678 2.515 1.652 1.00 44.03 H new ATOM 0 HB THR A 6 5.846 0.900 3.190 1.00 73.43 H new ATOM 0 HG1 THR A 6 6.206 -0.887 1.007 1.00 52.21 H new ATOM 0 HG21 THR A 6 3.567 0.421 2.377 1.00 13.50 H new ATOM 0 HG22 THR A 6 4.080 2.074 1.960 1.00 13.50 H new ATOM 0 HG23 THR A 6 4.084 0.801 0.717 1.00 13.50 H new ATOM 82 N THR A 7 8.484 0.704 2.726 1.00 73.32 N ATOM 83 CA THR A 7 9.798 0.152 3.029 1.00 2.31 C ATOM 84 C THR A 7 9.937 -1.265 2.484 1.00 13.21 C ATOM 85 O THR A 7 11.012 -1.665 2.035 1.00 35.31 O ATOM 86 CB THR A 7 10.064 0.134 4.547 1.00 45.12 C ATOM 87 OG1 THR A 7 8.877 -0.250 5.248 1.00 70.42 O ATOM 88 CG2 THR A 7 10.527 1.500 5.029 1.00 53.33 C ATOM 0 H THR A 7 7.918 0.920 3.547 1.00 73.32 H new ATOM 0 HA THR A 7 10.531 0.798 2.547 1.00 2.31 H new ATOM 0 HB THR A 7 10.852 -0.591 4.748 1.00 45.12 H new ATOM 0 HG1 THR A 7 9.055 -0.261 6.212 1.00 70.42 H new ATOM 0 HG21 THR A 7 10.709 1.464 6.103 1.00 53.33 H new ATOM 0 HG22 THR A 7 11.448 1.775 4.514 1.00 53.33 H new ATOM 0 HG23 THR A 7 9.757 2.241 4.816 1.00 53.33 H new ATOM 96 N SER A 8 8.844 -2.021 2.526 1.00 55.50 N ATOM 97 CA SER A 8 8.846 -3.395 2.040 1.00 3.10 C ATOM 98 C SER A 8 8.423 -3.453 0.575 1.00 2.42 C ATOM 99 O SER A 8 8.381 -4.524 -0.030 1.00 13.10 O ATOM 100 CB SER A 8 7.909 -4.260 2.886 1.00 50.32 C ATOM 101 OG SER A 8 6.565 -4.120 2.463 1.00 75.10 O ATOM 0 H SER A 8 7.946 -1.704 2.892 1.00 55.50 H new ATOM 0 HA SER A 8 9.862 -3.782 2.124 1.00 3.10 H new ATOM 0 HB2 SER A 8 8.209 -5.305 2.813 1.00 50.32 H new ATOM 0 HB3 SER A 8 7.995 -3.976 3.935 1.00 50.32 H new ATOM 0 HG SER A 8 5.987 -4.684 3.018 1.00 75.10 H new ATOM 107 N GLY A 9 8.111 -2.291 0.008 1.00 53.34 N ATOM 108 CA GLY A 9 7.696 -2.229 -1.380 1.00 3.41 C ATOM 109 C GLY A 9 6.285 -1.699 -1.541 1.00 65.31 C ATOM 110 O GLY A 9 5.711 -1.114 -0.622 1.00 0.32 O ATOM 0 H GLY A 9 8.139 -1.391 0.487 1.00 53.34 H new ATOM 0 HA2 GLY A 9 8.385 -1.592 -1.934 1.00 3.41 H new ATOM 0 HA3 GLY A 9 7.759 -3.224 -1.820 1.00 3.41 H new ATOM 114 N PRO A 10 5.706 -1.899 -2.734 1.00 11.45 N ATOM 115 CA PRO A 10 4.347 -1.443 -3.041 1.00 72.14 C ATOM 116 C PRO A 10 3.285 -2.232 -2.282 1.00 70.10 C ATOM 117 O PRO A 10 3.123 -3.434 -2.493 1.00 34.00 O ATOM 118 CB PRO A 10 4.221 -1.688 -4.546 1.00 52.20 C ATOM 119 CG PRO A 10 5.189 -2.783 -4.833 1.00 0.42 C ATOM 120 CD PRO A 10 6.332 -2.588 -3.875 1.00 11.10 C ATOM 0 HA PRO A 10 4.191 -0.404 -2.750 1.00 72.14 H new ATOM 0 HB2 PRO A 10 3.205 -1.976 -4.817 1.00 52.20 H new ATOM 0 HB3 PRO A 10 4.460 -0.789 -5.115 1.00 52.20 H new ATOM 0 HG2 PRO A 10 4.726 -3.760 -4.694 1.00 0.42 H new ATOM 0 HG3 PRO A 10 5.534 -2.738 -5.866 1.00 0.42 H new ATOM 0 HD2 PRO A 10 6.774 -3.539 -3.577 1.00 11.10 H new ATOM 0 HD3 PRO A 10 7.130 -1.991 -4.317 1.00 11.10 H new ATOM 128 N ILE A 11 2.565 -1.548 -1.399 1.00 50.13 N ATOM 129 CA ILE A 11 1.518 -2.186 -0.610 1.00 21.11 C ATOM 130 C ILE A 11 0.140 -1.661 -0.999 1.00 21.31 C ATOM 131 O ILE A 11 -0.070 -0.451 -1.101 1.00 1.45 O ATOM 132 CB ILE A 11 1.733 -1.962 0.898 1.00 44.32 C ATOM 133 CG1 ILE A 11 3.129 -2.434 1.311 1.00 72.44 C ATOM 134 CG2 ILE A 11 0.663 -2.688 1.700 1.00 63.12 C ATOM 135 CD1 ILE A 11 3.364 -3.908 1.071 1.00 53.31 C ATOM 0 H ILE A 11 2.687 -0.553 -1.212 1.00 50.13 H new ATOM 0 HA ILE A 11 1.571 -3.254 -0.821 1.00 21.11 H new ATOM 0 HB ILE A 11 1.654 -0.895 1.107 1.00 44.32 H new ATOM 0 HG12 ILE A 11 3.875 -1.861 0.760 1.00 72.44 H new ATOM 0 HG13 ILE A 11 3.278 -2.218 2.369 1.00 72.44 H new ATOM 0 HG21 ILE A 11 0.829 -2.520 2.764 1.00 63.12 H new ATOM 0 HG22 ILE A 11 -0.320 -2.309 1.422 1.00 63.12 H new ATOM 0 HG23 ILE A 11 0.713 -3.756 1.490 1.00 63.12 H new ATOM 0 HD11 ILE A 11 4.373 -4.172 1.387 1.00 53.31 H new ATOM 0 HD12 ILE A 11 2.641 -4.490 1.643 1.00 53.31 H new ATOM 0 HD13 ILE A 11 3.247 -4.127 0.010 1.00 53.31 H new ATOM 147 N CYS A 12 -0.798 -2.578 -1.215 1.00 50.22 N ATOM 148 CA CYS A 12 -2.157 -2.209 -1.591 1.00 22.30 C ATOM 149 C CYS A 12 -3.097 -2.297 -0.392 1.00 42.42 C ATOM 150 O CYS A 12 -3.144 -3.314 0.300 1.00 34.04 O ATOM 151 CB CYS A 12 -2.661 -3.116 -2.715 1.00 60.30 C ATOM 152 SG CYS A 12 -2.306 -2.492 -4.389 1.00 64.21 S ATOM 0 H CYS A 12 -0.641 -3.583 -1.136 1.00 50.22 H new ATOM 0 HA CYS A 12 -2.142 -1.178 -1.943 1.00 22.30 H new ATOM 0 HB2 CYS A 12 -2.209 -4.101 -2.603 1.00 60.30 H new ATOM 0 HB3 CYS A 12 -3.738 -3.245 -2.608 1.00 60.30 H new ATOM 157 N LEU A 13 -3.842 -1.224 -0.151 1.00 64.52 N ATOM 158 CA LEU A 13 -4.781 -1.179 0.964 1.00 64.23 C ATOM 159 C LEU A 13 -6.217 -1.077 0.462 1.00 32.40 C ATOM 160 O LEU A 13 -6.487 -0.436 -0.553 1.00 21.35 O ATOM 161 CB LEU A 13 -4.462 0.006 1.877 1.00 22.11 C ATOM 162 CG LEU A 13 -3.573 -0.296 3.082 1.00 54.24 C ATOM 163 CD1 LEU A 13 -3.300 0.973 3.877 1.00 31.54 C ATOM 164 CD2 LEU A 13 -4.215 -1.354 3.969 1.00 63.42 C ATOM 0 H LEU A 13 -3.814 -0.373 -0.713 1.00 64.52 H new ATOM 0 HA LEU A 13 -4.679 -2.104 1.531 1.00 64.23 H new ATOM 0 HB2 LEU A 13 -3.979 0.780 1.280 1.00 22.11 H new ATOM 0 HB3 LEU A 13 -5.402 0.423 2.239 1.00 22.11 H new ATOM 0 HG LEU A 13 -2.622 -0.684 2.717 1.00 54.24 H new ATOM 0 HD11 LEU A 13 -2.665 0.738 4.731 1.00 31.54 H new ATOM 0 HD12 LEU A 13 -2.796 1.700 3.240 1.00 31.54 H new ATOM 0 HD13 LEU A 13 -4.243 1.391 4.230 1.00 31.54 H new ATOM 0 HD21 LEU A 13 -3.567 -1.556 4.822 1.00 63.42 H new ATOM 0 HD22 LEU A 13 -5.181 -0.994 4.324 1.00 63.42 H new ATOM 0 HD23 LEU A 13 -4.358 -2.271 3.397 1.00 63.42 H new ATOM 176 N ARG A 14 -7.137 -1.712 1.181 1.00 13.22 N ATOM 177 CA ARG A 14 -8.546 -1.692 0.811 1.00 22.34 C ATOM 178 C ARG A 14 -9.294 -0.601 1.572 1.00 23.14 C ATOM 179 O ARG A 14 -10.498 -0.707 1.806 1.00 4.03 O ATOM 180 CB ARG A 14 -9.188 -3.054 1.087 1.00 50.24 C ATOM 181 CG ARG A 14 -8.520 -4.203 0.350 1.00 22.54 C ATOM 182 CD ARG A 14 -8.481 -3.954 -1.150 1.00 23.13 C ATOM 183 NE ARG A 14 -9.820 -3.853 -1.724 1.00 31.40 N ATOM 184 CZ ARG A 14 -10.643 -4.887 -1.857 1.00 10.43 C ATOM 185 NH1 ARG A 14 -10.265 -6.094 -1.458 1.00 24.32 N ATOM 186 NH2 ARG A 14 -11.847 -4.716 -2.389 1.00 40.51 N ATOM 0 H ARG A 14 -6.931 -2.247 2.024 1.00 13.22 H new ATOM 0 HA ARG A 14 -8.612 -1.476 -0.255 1.00 22.34 H new ATOM 0 HB2 ARG A 14 -9.154 -3.252 2.158 1.00 50.24 H new ATOM 0 HB3 ARG A 14 -10.240 -3.014 0.804 1.00 50.24 H new ATOM 0 HG2 ARG A 14 -7.505 -4.336 0.725 1.00 22.54 H new ATOM 0 HG3 ARG A 14 -9.058 -5.129 0.553 1.00 22.54 H new ATOM 0 HD2 ARG A 14 -7.931 -3.035 -1.350 1.00 23.13 H new ATOM 0 HD3 ARG A 14 -7.938 -4.764 -1.638 1.00 23.13 H new ATOM 0 HE ARG A 14 -10.141 -2.938 -2.040 1.00 31.40 H new ATOM 0 HH11 ARG A 14 -9.341 -6.229 -1.048 1.00 24.32 H new ATOM 0 HH12 ARG A 14 -10.898 -6.887 -1.561 1.00 24.32 H new ATOM 0 HH21 ARG A 14 -12.142 -3.789 -2.697 1.00 40.51 H new ATOM 0 HH22 ARG A 14 -12.477 -5.511 -2.490 1.00 40.51 H new ATOM 200 N ASP A 15 -8.572 0.446 1.955 1.00 4.35 N ATOM 201 CA ASP A 15 -9.167 1.556 2.690 1.00 63.02 C ATOM 202 C ASP A 15 -8.549 2.884 2.261 1.00 41.42 C ATOM 203 O ASP A 15 -9.242 3.894 2.146 1.00 74.31 O ATOM 204 CB ASP A 15 -8.984 1.356 4.195 1.00 43.03 C ATOM 205 CG ASP A 15 -9.784 0.183 4.724 1.00 30.53 C ATOM 206 OD1 ASP A 15 -10.968 0.053 4.346 1.00 4.24 O ATOM 207 OD2 ASP A 15 -9.227 -0.606 5.516 1.00 34.44 O ATOM 0 H ASP A 15 -7.574 0.549 1.769 1.00 4.35 H new ATOM 0 HA ASP A 15 -10.233 1.581 2.463 1.00 63.02 H new ATOM 0 HB2 ASP A 15 -7.927 1.199 4.412 1.00 43.03 H new ATOM 0 HB3 ASP A 15 -9.285 2.263 4.719 1.00 43.03 H new