USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.759 F(o=-2.8!,f=-0.76) USER MOD Single : A 14 ASN : amide:sc= -0.344 X(o=-0.34,f=-0.64) USER MOD Single : A 15 ASN :FLIP amide:sc= -1.66 F(o=-4.1!,f=-1.7) USER MOD Single : A 17 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.044 -2.567 -0.555 1.00 1.60 N ATOM 47 CA ASP A 3 -4.761 -1.903 -0.326 1.00 1.40 C ATOM 48 C ASP A 3 -4.913 -0.391 -0.442 1.00 0.92 C ATOM 49 O ASP A 3 -4.533 0.211 -1.447 1.00 1.08 O ATOM 50 CB ASP A 3 -3.699 -2.394 -1.318 1.00 2.20 C ATOM 51 CG ASP A 3 -3.399 -3.872 -1.180 1.00 3.14 C ATOM 52 OD1 ASP A 3 -4.009 -4.683 -1.910 1.00 3.82 O ATOM 53 OD2 ASP A 3 -2.551 -4.233 -0.339 1.00 3.65 O ATOM 0 HA ASP A 3 -4.434 -2.153 0.683 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -4.037 -2.191 -2.334 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -2.780 -1.827 -1.169 1.00 2.20 H new ATOM 58 N GLU A 4 -5.463 0.217 0.597 1.00 0.75 N ATOM 59 CA GLU A 4 -5.716 1.653 0.614 1.00 0.68 C ATOM 60 C GLU A 4 -4.412 2.421 0.785 1.00 0.52 C ATOM 61 O GLU A 4 -4.298 3.584 0.395 1.00 0.55 O ATOM 62 CB GLU A 4 -6.679 1.999 1.746 1.00 1.18 C ATOM 63 CG GLU A 4 -7.965 1.193 1.711 1.00 1.84 C ATOM 64 CD GLU A 4 -8.886 1.529 2.860 1.00 2.45 C ATOM 65 OE1 GLU A 4 -9.736 2.431 2.704 1.00 2.93 O ATOM 66 OE2 GLU A 4 -8.768 0.887 3.926 1.00 2.94 O ATOM 0 H GLU A 4 -5.746 -0.266 1.449 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.166 1.939 -0.337 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -6.180 1.832 2.701 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -6.922 3.060 1.694 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -8.481 1.378 0.769 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -7.725 0.130 1.740 1.00 1.84 H new ATOM 73 N CYS A 5 -3.423 1.750 1.354 1.00 0.49 N ATOM 74 CA CYS A 5 -2.119 2.333 1.574 1.00 0.48 C ATOM 75 C CYS A 5 -1.371 2.520 0.252 1.00 0.36 C ATOM 76 O CYS A 5 -0.278 3.071 0.221 1.00 0.39 O ATOM 77 CB CYS A 5 -1.317 1.453 2.521 1.00 0.63 C ATOM 78 SG CYS A 5 -0.563 -0.003 1.733 1.00 1.15 S ATOM 0 H CYS A 5 -3.507 0.785 1.675 1.00 0.49 H new ATOM 0 HA CYS A 5 -2.249 3.317 2.024 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.530 2.053 2.977 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -1.970 1.118 3.327 1.00 0.63 H new ATOM 83 N CYS A 6 -1.962 2.035 -0.833 1.00 0.32 N ATOM 84 CA CYS A 6 -1.404 2.193 -2.175 1.00 0.36 C ATOM 85 C CYS A 6 -1.206 3.673 -2.521 1.00 0.27 C ATOM 86 O CYS A 6 -0.318 4.029 -3.295 1.00 0.38 O ATOM 87 CB CYS A 6 -2.346 1.526 -3.181 1.00 0.47 C ATOM 88 SG CYS A 6 -1.868 1.689 -4.933 1.00 1.33 S ATOM 0 H CYS A 6 -2.842 1.520 -0.810 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.424 1.717 -2.215 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.416 0.466 -2.939 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -3.343 1.948 -3.054 1.00 0.47 H new ATOM 93 N SER A 7 -2.013 4.533 -1.914 1.00 0.20 N ATOM 94 CA SER A 7 -1.914 5.973 -2.131 1.00 0.28 C ATOM 95 C SER A 7 -0.943 6.583 -1.123 1.00 0.27 C ATOM 96 O SER A 7 -0.931 7.790 -0.889 1.00 0.47 O ATOM 97 CB SER A 7 -3.295 6.614 -2.000 1.00 0.39 C ATOM 98 OG SER A 7 -4.226 5.976 -2.859 1.00 1.24 O ATOM 0 H SER A 7 -2.748 4.257 -1.263 1.00 0.20 H new ATOM 0 HA SER A 7 -1.537 6.161 -3.136 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.638 6.544 -0.968 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.234 7.674 -2.245 1.00 0.39 H new ATOM 0 HG SER A 7 -5.105 6.398 -2.760 1.00 1.24 H new ATOM 104 N ASN A 8 -0.145 5.717 -0.525 1.00 0.16 N ATOM 105 CA ASN A 8 0.840 6.097 0.468 1.00 0.16 C ATOM 106 C ASN A 8 2.169 5.483 0.093 1.00 0.14 C ATOM 107 O ASN A 8 2.380 4.287 0.304 1.00 0.18 O ATOM 108 CB ASN A 8 0.432 5.571 1.840 1.00 0.19 C ATOM 109 CG ASN A 8 -0.875 6.158 2.335 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.980 5.574 1.903 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -0.890 7.138 3.077 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.164 4.716 -0.719 1.00 0.16 H new ATOM 0 HA ASN A 8 0.913 7.184 0.504 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.342 4.486 1.795 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.220 5.796 2.558 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -0.013 7.557 3.386 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.779 7.532 3.383 1.00 0.32 H new ATOM 118 N PRO A 9 3.080 6.269 -0.477 1.00 0.18 N ATOM 119 CA PRO A 9 4.375 5.761 -0.914 1.00 0.22 C ATOM 120 C PRO A 9 5.143 5.084 0.217 1.00 0.22 C ATOM 121 O PRO A 9 5.989 4.232 -0.029 1.00 0.34 O ATOM 122 CB PRO A 9 5.108 7.017 -1.398 1.00 0.30 C ATOM 123 CG PRO A 9 4.029 7.980 -1.738 1.00 0.67 C ATOM 124 CD PRO A 9 2.926 7.707 -0.760 1.00 0.29 C ATOM 0 HA PRO A 9 4.276 4.994 -1.682 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.764 7.415 -0.624 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.733 6.801 -2.265 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.381 9.008 -1.656 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.687 7.841 -2.764 1.00 0.67 H new ATOM 0 HD2 PRO A 9 3.029 8.309 0.143 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.947 7.932 -1.183 1.00 0.29 H new ATOM 132 N VAL A 10 4.800 5.428 1.455 1.00 0.18 N ATOM 133 CA VAL A 10 5.487 4.891 2.624 1.00 0.25 C ATOM 134 C VAL A 10 5.110 3.433 2.837 1.00 0.25 C ATOM 135 O VAL A 10 5.888 2.633 3.360 1.00 0.34 O ATOM 136 CB VAL A 10 5.151 5.707 3.891 1.00 0.40 C ATOM 137 CG1 VAL A 10 3.834 5.271 4.519 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.288 5.638 4.900 1.00 1.26 C ATOM 0 H VAL A 10 4.046 6.080 1.674 1.00 0.18 H new ATOM 0 HA VAL A 10 6.559 4.962 2.442 1.00 0.25 H new ATOM 0 HB VAL A 10 5.030 6.746 3.583 1.00 0.40 H new ATOM 0 HG11 VAL A 10 3.638 5.872 5.407 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.025 5.409 3.801 1.00 1.22 H new ATOM 0 HG13 VAL A 10 3.895 4.219 4.799 1.00 1.22 H new ATOM 0 HG21 VAL A 10 6.027 6.221 5.783 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.457 4.600 5.187 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.196 6.044 4.453 1.00 1.26 H new ATOM 148 N CYS A 11 3.909 3.090 2.419 1.00 0.25 N ATOM 149 CA CYS A 11 3.444 1.720 2.531 1.00 0.33 C ATOM 150 C CYS A 11 4.074 0.854 1.455 1.00 0.31 C ATOM 151 O CYS A 11 4.543 -0.243 1.728 1.00 0.39 O ATOM 152 CB CYS A 11 1.919 1.628 2.436 1.00 0.46 C ATOM 153 SG CYS A 11 1.280 -0.079 2.575 1.00 1.29 S ATOM 0 H CYS A 11 3.239 3.736 2.001 1.00 0.25 H new ATOM 0 HA CYS A 11 3.746 1.357 3.513 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.477 2.238 3.224 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.596 2.052 1.485 1.00 0.46 H new ATOM 158 N ARG A 12 4.125 1.364 0.236 1.00 0.31 N ATOM 159 CA ARG A 12 4.548 0.548 -0.890 1.00 0.38 C ATOM 160 C ARG A 12 6.062 0.397 -0.985 1.00 0.34 C ATOM 161 O ARG A 12 6.561 -0.476 -1.694 1.00 0.45 O ATOM 162 CB ARG A 12 3.930 1.033 -2.199 1.00 0.45 C ATOM 163 CG ARG A 12 3.893 2.526 -2.331 1.00 0.43 C ATOM 164 CD ARG A 12 3.046 2.961 -3.513 1.00 0.42 C ATOM 165 NE ARG A 12 3.200 2.074 -4.669 1.00 1.07 N ATOM 166 CZ ARG A 12 3.413 2.488 -5.918 1.00 1.32 C ATOM 167 NH1 ARG A 12 3.563 3.780 -6.186 1.00 1.25 N ATOM 168 NH2 ARG A 12 3.468 1.600 -6.903 1.00 2.15 N ATOM 0 H ARG A 12 3.882 2.327 0.002 1.00 0.31 H new ATOM 0 HA ARG A 12 4.166 -0.455 -0.703 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.495 0.617 -3.033 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.914 0.645 -2.277 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.494 2.963 -1.416 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.907 2.907 -2.450 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.998 2.986 -3.215 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.321 3.976 -3.799 1.00 0.42 H new ATOM 0 HE ARG A 12 3.140 1.069 -4.507 1.00 1.07 H new ATOM 0 HH11 ARG A 12 3.516 4.466 -5.433 1.00 1.25 H new ATOM 0 HH12 ARG A 12 3.726 4.086 -7.145 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.348 0.607 -6.702 1.00 2.15 H new ATOM 0 HH22 ARG A 12 3.631 1.910 -7.861 1.00 2.15 H new ATOM 182 N VAL A 13 6.793 1.246 -0.291 1.00 0.26 N ATOM 183 CA VAL A 13 8.228 1.084 -0.183 1.00 0.30 C ATOM 184 C VAL A 13 8.590 -0.049 0.781 1.00 0.24 C ATOM 185 O VAL A 13 9.467 -0.862 0.491 1.00 0.40 O ATOM 186 CB VAL A 13 8.899 2.383 0.280 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.889 3.420 -0.828 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.221 2.915 1.527 1.00 1.52 C ATOM 0 H VAL A 13 6.417 2.054 0.206 1.00 0.26 H new ATOM 0 HA VAL A 13 8.596 0.830 -1.177 1.00 0.30 H new ATOM 0 HB VAL A 13 9.939 2.165 0.524 1.00 0.41 H new ATOM 0 HG11 VAL A 13 9.370 4.333 -0.476 1.00 1.45 H new ATOM 0 HG12 VAL A 13 9.430 3.034 -1.692 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.860 3.639 -1.112 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.710 3.837 1.842 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.171 3.116 1.313 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.294 2.175 2.324 1.00 1.52 H new ATOM 198 N ASN A 14 7.912 -0.112 1.929 1.00 0.21 N ATOM 199 CA ASN A 14 8.204 -1.154 2.911 1.00 0.33 C ATOM 200 C ASN A 14 7.514 -2.453 2.512 1.00 0.35 C ATOM 201 O ASN A 14 8.067 -3.541 2.676 1.00 0.49 O ATOM 202 CB ASN A 14 7.796 -0.729 4.335 1.00 0.52 C ATOM 203 CG ASN A 14 6.326 -0.950 4.657 1.00 0.90 C ATOM 204 OD1 ASN A 14 5.932 -2.026 5.110 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.507 0.065 4.447 1.00 1.17 N ATOM 0 H ASN A 14 7.170 0.535 2.197 1.00 0.21 H new ATOM 0 HA ASN A 14 9.282 -1.314 2.922 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.401 -1.282 5.054 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.030 0.327 4.467 1.00 0.52 H new ATOM 0 HD21 ASN A 14 4.514 -0.028 4.661 1.00 1.17 H new ATOM 0 HD22 ASN A 14 5.868 0.942 4.071 1.00 1.17 H new ATOM 212 N ASN A 15 6.312 -2.324 1.973 1.00 0.36 N ATOM 213 CA ASN A 15 5.569 -3.441 1.458 1.00 0.45 C ATOM 214 C ASN A 15 5.829 -3.552 -0.030 1.00 0.73 C ATOM 215 O ASN A 15 5.270 -2.806 -0.833 1.00 1.32 O ATOM 216 CB ASN A 15 4.090 -3.262 1.684 1.00 0.82 C ATOM 217 CG ASN A 15 3.495 -4.314 2.595 1.00 1.75 C ATOM 218 OD1 ASN A 15 2.249 -4.661 2.337 1.00 2.56 O flip ATOM 219 ND2 ASN A 15 4.155 -4.826 3.502 1.00 2.27 N flip ATOM 0 H ASN A 15 5.829 -1.430 1.884 1.00 0.36 H new ATOM 0 HA ASN A 15 5.890 -4.344 1.978 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.911 -2.276 2.113 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.576 -3.290 0.723 1.00 0.82 H new ATOM 0 HD21 ASN A 15 5.116 -4.526 3.665 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.740 -5.550 4.089 1.00 2.27 H new ATOM 241 N HIS A 17 5.787 -3.704 -3.433 1.00 1.47 N ATOM 242 CA HIS A 17 4.926 -3.676 -4.608 1.00 1.83 C ATOM 243 C HIS A 17 3.577 -4.350 -4.344 1.00 1.80 C ATOM 244 O HIS A 17 3.065 -5.086 -5.186 1.00 2.36 O ATOM 245 CB HIS A 17 5.637 -4.328 -5.804 1.00 2.49 C ATOM 246 CG HIS A 17 5.018 -4.012 -7.135 1.00 3.06 C ATOM 247 ND1 HIS A 17 4.710 -4.977 -8.070 1.00 3.61 N ATOM 248 CD2 HIS A 17 4.671 -2.828 -7.694 1.00 3.81 C ATOM 249 CE1 HIS A 17 4.203 -4.401 -9.143 1.00 4.43 C ATOM 250 NE2 HIS A 17 4.169 -3.100 -8.941 1.00 4.56 N ATOM 0 HA HIS A 17 4.722 -2.632 -4.845 1.00 1.83 H new ATOM 0 HB2 HIS A 17 6.678 -4.005 -5.814 1.00 2.49 H new ATOM 0 HB3 HIS A 17 5.641 -5.409 -5.665 1.00 2.49 H new ATOM 0 HD2 HIS A 17 4.771 -1.852 -7.242 1.00 3.81 H new ATOM 0 HE1 HIS A 17 3.872 -4.910 -10.036 1.00 4.43 H new ATOM 0 HE2 HIS A 17 3.825 -2.406 -9.605 1.00 4.56 H new ATOM 259 N VAL A 18 3.000 -4.110 -3.168 1.00 1.42 N ATOM 260 CA VAL A 18 1.629 -4.519 -2.911 1.00 1.64 C ATOM 261 C VAL A 18 0.674 -3.553 -3.604 1.00 1.68 C ATOM 262 O VAL A 18 -0.529 -3.797 -3.710 1.00 2.19 O ATOM 263 CB VAL A 18 1.337 -4.564 -1.405 1.00 1.79 C ATOM 264 CG1 VAL A 18 2.228 -5.597 -0.732 1.00 2.51 C ATOM 265 CG2 VAL A 18 1.522 -3.187 -0.780 1.00 2.52 C ATOM 0 H VAL A 18 3.458 -3.639 -2.388 1.00 1.42 H new ATOM 0 HA VAL A 18 1.485 -5.524 -3.308 1.00 1.64 H new ATOM 0 HB VAL A 18 0.298 -4.858 -1.256 1.00 1.79 H new ATOM 0 HG11 VAL A 18 2.014 -5.622 0.336 1.00 2.51 H new ATOM 0 HG12 VAL A 18 2.036 -6.579 -1.163 1.00 2.51 H new ATOM 0 HG13 VAL A 18 3.274 -5.331 -0.886 1.00 2.51 H new ATOM 0 HG21 VAL A 18 1.310 -3.241 0.288 1.00 2.52 H new ATOM 0 HG22 VAL A 18 2.549 -2.854 -0.930 1.00 2.52 H new ATOM 0 HG23 VAL A 18 0.839 -2.479 -1.250 1.00 2.52 H new ATOM 275 N CYS A 19 1.248 -2.461 -4.077 1.00 1.57 N ATOM 276 CA CYS A 19 0.541 -1.451 -4.833 1.00 1.91 C ATOM 277 C CYS A 19 1.325 -1.147 -6.100 1.00 2.65 C ATOM 278 O CYS A 19 2.486 -0.702 -5.983 1.00 3.17 O ATOM 279 CB CYS A 19 0.358 -0.186 -3.988 1.00 1.69 C ATOM 280 SG CYS A 19 0.130 1.348 -4.952 1.00 1.79 S ATOM 281 OXT CYS A 19 0.792 -1.382 -7.203 1.00 3.23 O ATOM 0 H CYS A 19 2.237 -2.251 -3.942 1.00 1.57 H new ATOM 0 HA CYS A 19 -0.450 -1.817 -5.103 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -0.506 -0.322 -3.337 1.00 1.69 H new ATOM 0 HB3 CYS A 19 1.228 -0.068 -3.342 1.00 1.69 H new