USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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 31 HIS : no HE2:sc= -5.8 X(o=-5.8,f=-5.6!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0.0206 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.274 9.986 -2.846 1.00 0.00 N ATOM 40 CA VAL A 20 -10.571 9.328 -2.976 1.00 0.00 C ATOM 41 C VAL A 20 -10.570 7.982 -2.251 1.00 0.00 C ATOM 42 O VAL A 20 -9.526 7.343 -2.120 1.00 0.00 O ATOM 43 CB VAL A 20 -10.948 9.109 -4.459 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.532 10.378 -5.061 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.740 8.644 -5.258 1.00 0.00 C ATOM 0 HA VAL A 20 -11.312 9.985 -2.521 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.709 8.330 -4.504 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.790 10.200 -6.105 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.428 10.664 -4.510 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.797 11.181 -5.000 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.027 8.496 -6.299 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.955 9.398 -5.202 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.371 7.705 -4.846 1.00 0.00 H new ATOM 55 N PRO A 21 -11.741 7.533 -1.769 1.00 0.00 N ATOM 56 CA PRO A 21 -11.867 6.264 -1.059 1.00 0.00 C ATOM 57 C PRO A 21 -10.927 5.191 -1.600 1.00 0.00 C ATOM 58 O PRO A 21 -10.407 4.370 -0.845 1.00 0.00 O ATOM 59 CB PRO A 21 -13.325 5.893 -1.313 1.00 0.00 C ATOM 60 CG PRO A 21 -14.036 7.207 -1.353 1.00 0.00 C ATOM 61 CD PRO A 21 -13.042 8.223 -1.876 1.00 0.00 C ATOM 0 HA PRO A 21 -11.602 6.345 -0.005 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.440 5.349 -2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.716 5.252 -0.523 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.912 7.154 -2.000 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.389 7.486 -0.360 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.262 8.504 -2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.058 9.139 -1.285 1.00 0.00 H new ATOM 69 N ALA A 22 -10.712 5.203 -2.912 1.00 0.00 N ATOM 70 CA ALA A 22 -9.831 4.230 -3.546 1.00 0.00 C ATOM 71 C ALA A 22 -8.395 4.394 -3.060 1.00 0.00 C ATOM 72 O ALA A 22 -7.807 3.467 -2.502 1.00 0.00 O ATOM 73 CB ALA A 22 -9.899 4.364 -5.060 1.00 0.00 C ATOM 0 H ALA A 22 -11.134 5.873 -3.554 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.169 3.232 -3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.236 3.631 -5.520 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.921 4.189 -5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.588 5.367 -5.351 1.00 0.00 H new ATOM 79 N GLU A 23 -7.836 5.583 -3.272 1.00 0.00 N ATOM 80 CA GLU A 23 -6.468 5.877 -2.853 1.00 0.00 C ATOM 81 C GLU A 23 -6.465 6.773 -1.618 1.00 0.00 C ATOM 82 O GLU A 23 -7.220 7.744 -1.541 1.00 0.00 O ATOM 83 CB GLU A 23 -5.699 6.551 -3.991 1.00 0.00 C ATOM 84 CG GLU A 23 -6.281 7.893 -4.414 1.00 0.00 C ATOM 85 CD GLU A 23 -6.166 8.143 -5.906 1.00 0.00 C ATOM 86 OE1 GLU A 23 -5.321 7.489 -6.554 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.920 8.991 -6.426 1.00 0.00 O ATOM 0 H GLU A 23 -8.310 6.360 -3.732 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.977 4.937 -2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.664 6.695 -3.682 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.684 5.884 -4.853 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.331 7.936 -4.124 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.769 8.691 -3.877 1.00 0.00 H new ATOM 94 N CYS A 24 -5.615 6.438 -0.652 1.00 0.00 N ATOM 95 CA CYS A 24 -5.513 7.206 0.586 1.00 0.00 C ATOM 96 C CYS A 24 -4.321 8.156 0.544 1.00 0.00 C ATOM 97 O CYS A 24 -3.488 8.082 -0.358 1.00 0.00 O ATOM 98 CB CYS A 24 -5.383 6.262 1.784 1.00 0.00 C ATOM 99 SG CYS A 24 -6.831 5.186 2.044 1.00 0.00 S ATOM 0 H CYS A 24 -4.985 5.638 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.422 7.799 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.500 5.638 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.218 6.855 2.684 1.00 0.00 H new ATOM 104 N PHE A 25 -4.247 9.050 1.526 1.00 0.00 N ATOM 105 CA PHE A 25 -3.158 10.018 1.602 1.00 0.00 C ATOM 106 C PHE A 25 -1.848 9.342 1.992 1.00 0.00 C ATOM 107 O PHE A 25 -1.844 8.325 2.687 1.00 0.00 O ATOM 108 CB PHE A 25 -3.500 11.118 2.609 1.00 0.00 C ATOM 109 CG PHE A 25 -2.692 12.370 2.425 1.00 0.00 C ATOM 110 CD1 PHE A 25 -3.084 13.336 1.511 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.539 12.582 3.164 1.00 0.00 C ATOM 112 CE1 PHE A 25 -2.342 14.487 1.338 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.793 13.732 2.996 1.00 0.00 C ATOM 114 CZ PHE A 25 -1.194 14.686 2.081 1.00 0.00 C ATOM 0 H PHE A 25 -4.929 9.124 2.281 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.031 10.462 0.615 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.559 11.362 2.523 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.342 10.738 3.618 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.980 13.186 0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.220 11.839 3.880 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.658 15.232 0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.103 13.885 3.579 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.612 15.585 1.947 1.00 0.00 H new ATOM 124 N ASP A 26 -0.734 9.914 1.542 1.00 0.00 N ATOM 125 CA ASP A 26 0.587 9.370 1.843 1.00 0.00 C ATOM 126 C ASP A 26 1.655 10.458 1.774 1.00 0.00 C ATOM 127 O ASP A 26 1.742 11.194 0.792 1.00 0.00 O ATOM 128 CB ASP A 26 0.931 8.242 0.869 1.00 0.00 C ATOM 129 CG ASP A 26 2.059 7.363 1.375 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.147 7.159 2.603 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.854 6.880 0.541 1.00 0.00 O ATOM 0 H ASP A 26 -0.720 10.756 0.966 1.00 0.00 H new ATOM 0 HA ASP A 26 0.564 8.972 2.858 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.045 7.630 0.699 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.212 8.670 -0.093 1.00 0.00 H new ATOM 136 N LEU A 27 2.467 10.552 2.823 1.00 0.00 N ATOM 137 CA LEU A 27 3.531 11.550 2.884 1.00 0.00 C ATOM 138 C LEU A 27 4.814 11.018 2.252 1.00 0.00 C ATOM 139 O LEU A 27 5.662 11.790 1.802 1.00 0.00 O ATOM 140 CB LEU A 27 3.796 11.955 4.336 1.00 0.00 C ATOM 141 CG LEU A 27 2.686 12.783 4.990 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.502 11.900 5.352 1.00 0.00 C ATOM 143 CD2 LEU A 27 3.213 13.500 6.225 1.00 0.00 C ATOM 0 H LEU A 27 2.409 9.949 3.643 1.00 0.00 H new ATOM 0 HA LEU A 27 3.206 12.425 2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.951 11.052 4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.724 12.525 4.375 1.00 0.00 H new ATOM 0 HG LEU A 27 2.349 13.532 4.273 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.724 12.507 5.815 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.108 11.432 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.824 11.128 6.050 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.411 14.084 6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.577 12.766 6.944 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.029 14.164 5.940 1.00 0.00 H new ATOM 155 N LEU A 28 4.952 9.697 2.224 1.00 0.00 N ATOM 156 CA LEU A 28 6.132 9.061 1.652 1.00 0.00 C ATOM 157 C LEU A 28 6.434 9.616 0.264 1.00 0.00 C ATOM 158 O LEU A 28 7.569 9.992 -0.031 1.00 0.00 O ATOM 159 CB LEU A 28 5.932 7.546 1.574 1.00 0.00 C ATOM 160 CG LEU A 28 5.479 6.887 2.877 1.00 0.00 C ATOM 161 CD1 LEU A 28 5.536 5.372 2.756 1.00 0.00 C ATOM 162 CD2 LEU A 28 6.336 7.364 4.040 1.00 0.00 C ATOM 0 H LEU A 28 4.259 9.045 2.592 1.00 0.00 H new ATOM 0 HA LEU A 28 6.980 9.278 2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.195 7.331 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.869 7.087 1.258 1.00 0.00 H new ATOM 0 HG LEU A 28 4.446 7.177 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.210 4.920 3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.880 5.047 1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.559 5.062 2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.000 6.885 4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.378 7.103 3.855 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.245 8.446 4.140 1.00 0.00 H new ATOM 174 N VAL A 29 5.413 9.661 -0.586 1.00 0.00 N ATOM 175 CA VAL A 29 5.565 10.168 -1.946 1.00 0.00 C ATOM 176 C VAL A 29 5.071 11.608 -2.050 1.00 0.00 C ATOM 177 O VAL A 29 5.265 12.270 -3.071 1.00 0.00 O ATOM 178 CB VAL A 29 4.800 9.290 -2.955 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.623 8.070 -3.339 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.454 8.872 -2.380 1.00 0.00 C ATOM 0 H VAL A 29 4.469 9.352 -0.356 1.00 0.00 H new ATOM 0 HA VAL A 29 6.628 10.138 -2.186 1.00 0.00 H new ATOM 0 HB VAL A 29 4.623 9.876 -3.857 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.064 7.464 -4.052 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.561 8.392 -3.792 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.835 7.479 -2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.925 8.252 -3.104 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.611 8.304 -1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.861 9.760 -2.160 1.00 0.00 H new ATOM 190 N ARG A 30 4.443 12.090 -0.983 1.00 0.00 N ATOM 191 CA ARG A 30 3.930 13.456 -0.941 1.00 0.00 C ATOM 192 C ARG A 30 2.592 13.580 -1.670 1.00 0.00 C ATOM 193 O ARG A 30 2.225 14.662 -2.126 1.00 0.00 O ATOM 194 CB ARG A 30 4.954 14.426 -1.545 1.00 0.00 C ATOM 195 CG ARG A 30 5.026 15.765 -0.822 1.00 0.00 C ATOM 196 CD ARG A 30 5.895 15.680 0.424 1.00 0.00 C ATOM 197 NE ARG A 30 5.658 16.796 1.334 1.00 0.00 N ATOM 198 CZ ARG A 30 6.238 16.909 2.524 1.00 0.00 C ATOM 199 NH1 ARG A 30 7.083 15.977 2.943 1.00 0.00 N ATOM 200 NH2 ARG A 30 5.975 17.955 3.296 1.00 0.00 N ATOM 0 H ARG A 30 4.276 11.553 -0.132 1.00 0.00 H new ATOM 0 HA ARG A 30 3.763 13.715 0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.939 13.959 -1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.703 14.601 -2.591 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.427 16.522 -1.496 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.021 16.085 -0.545 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.695 14.742 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.945 15.666 0.133 1.00 0.00 H new ATOM 0 HE ARG A 30 5.012 17.529 1.041 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.289 15.172 2.351 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.527 16.065 3.857 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.326 18.674 2.976 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.421 18.040 4.209 1.00 0.00 H new ATOM 214 N HIS A 31 1.860 12.474 -1.765 1.00 0.00 N ATOM 215 CA HIS A 31 0.560 12.479 -2.428 1.00 0.00 C ATOM 216 C HIS A 31 -0.244 11.235 -2.067 1.00 0.00 C ATOM 217 O HIS A 31 0.155 10.457 -1.199 1.00 0.00 O ATOM 218 CB HIS A 31 0.722 12.587 -3.947 1.00 0.00 C ATOM 219 CG HIS A 31 1.596 11.530 -4.547 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.576 11.788 -5.482 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.620 10.189 -4.342 1.00 0.00 C ATOM 222 CE1 HIS A 31 3.148 10.622 -5.809 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.606 9.621 -5.146 1.00 0.00 N ATOM 0 H HIS A 31 2.143 11.567 -1.393 1.00 0.00 H new ATOM 0 HA HIS A 31 0.012 13.353 -2.077 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.263 12.535 -4.411 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.137 13.566 -4.188 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.822 12.704 -5.858 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.977 9.648 -3.664 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.950 10.516 -6.524 1.00 0.00 H new ATOM 231 N CYS A 32 -1.383 11.055 -2.729 1.00 0.00 N ATOM 232 CA CYS A 32 -2.247 9.908 -2.467 1.00 0.00 C ATOM 233 C CYS A 32 -1.769 8.667 -3.215 1.00 0.00 C ATOM 234 O CYS A 32 -1.122 8.766 -4.257 1.00 0.00 O ATOM 235 CB CYS A 32 -3.693 10.227 -2.860 1.00 0.00 C ATOM 236 SG CYS A 32 -4.180 11.960 -2.579 1.00 0.00 S ATOM 0 H CYS A 32 -1.729 11.688 -3.450 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.202 9.700 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.832 9.989 -3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.362 9.577 -2.296 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.416 12.128 -2.944 1.00 0.00 H new ATOM 241 N VAL A 33 -2.102 7.499 -2.672 1.00 0.00 N ATOM 242 CA VAL A 33 -1.722 6.228 -3.276 1.00 0.00 C ATOM 243 C VAL A 33 -2.754 5.152 -2.962 1.00 0.00 C ATOM 244 O VAL A 33 -3.537 5.287 -2.021 1.00 0.00 O ATOM 245 CB VAL A 33 -0.344 5.755 -2.779 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.725 6.790 -3.093 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.392 5.455 -1.288 1.00 0.00 C ATOM 0 H VAL A 33 -2.638 7.408 -1.809 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.673 6.390 -4.353 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.084 4.835 -3.303 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.691 6.436 -2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.774 6.947 -4.171 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.477 7.730 -2.601 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.590 5.122 -0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.675 6.356 -0.744 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.126 4.672 -1.098 1.00 0.00 H new ATOM 257 N ALA A 34 -2.751 4.084 -3.751 1.00 0.00 N ATOM 258 CA ALA A 34 -3.690 2.989 -3.547 1.00 0.00 C ATOM 259 C ALA A 34 -3.705 2.552 -2.088 1.00 0.00 C ATOM 260 O ALA A 34 -2.761 1.925 -1.609 1.00 0.00 O ATOM 261 CB ALA A 34 -3.339 1.816 -4.451 1.00 0.00 C ATOM 0 H ALA A 34 -2.111 3.954 -4.535 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.688 3.342 -3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.049 1.005 -4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.384 2.133 -5.493 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.332 1.468 -4.221 1.00 0.00 H new ATOM 267 N CYS A 35 -4.782 2.889 -1.384 1.00 0.00 N ATOM 268 CA CYS A 35 -4.916 2.533 0.024 1.00 0.00 C ATOM 269 C CYS A 35 -4.391 1.123 0.280 1.00 0.00 C ATOM 270 O CYS A 35 -4.852 0.157 -0.327 1.00 0.00 O ATOM 271 CB CYS A 35 -6.380 2.635 0.460 1.00 0.00 C ATOM 272 SG CYS A 35 -7.104 4.293 0.241 1.00 0.00 S ATOM 0 H CYS A 35 -5.573 3.407 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.321 3.234 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.969 1.915 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.456 2.352 1.510 1.00 0.00 H new