USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 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 HIS : no HE2:sc= 0.186! C(o=0.19!,f=-5.3!) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.0719 F(o=-1.5,f=-0.072) USER MOD Single : A 13 SER OG : rot -64:sc= -0.23! USER MOD Single : A 17 LYS NZ :NH3+ 139:sc= -0.0547 (180deg=-0.51) USER MOD Single : A 18 HIS : no HD1:sc= -1.67 K(o=-1.7,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -8.629 -0.624 3.537 1.00 0.00 N ATOM 54 CA LEU A 4 -7.410 -1.405 3.737 1.00 0.00 C ATOM 55 C LEU A 4 -6.618 -1.511 2.436 1.00 0.00 C ATOM 56 O LEU A 4 -5.390 -1.595 2.452 1.00 0.00 O ATOM 57 CB LEU A 4 -7.769 -2.809 4.234 1.00 0.00 C ATOM 58 CG LEU A 4 -6.528 -3.482 4.836 1.00 0.00 C ATOM 59 CD1 LEU A 4 -6.411 -3.121 6.320 1.00 0.00 C ATOM 60 CD2 LEU A 4 -6.652 -5.002 4.696 1.00 0.00 C ATOM 0 HA LEU A 4 -6.795 -0.899 4.481 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.560 -2.749 4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.155 -3.409 3.410 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.641 -3.135 4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.529 -3.601 6.743 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.321 -2.040 6.425 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.300 -3.465 6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.771 -5.480 5.124 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.542 -5.345 5.223 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.732 -5.265 3.641 1.00 0.00 H new ATOM 72 N ILE A 5 -7.328 -1.509 1.310 1.00 0.00 N ATOM 73 CA ILE A 5 -6.681 -1.608 0.012 1.00 0.00 C ATOM 74 C ILE A 5 -6.004 -0.294 -0.379 1.00 0.00 C ATOM 75 O ILE A 5 -4.931 -0.292 -0.983 1.00 0.00 O ATOM 76 CB ILE A 5 -7.701 -2.005 -1.061 1.00 0.00 C ATOM 77 CG1 ILE A 5 -8.710 -2.993 -0.468 1.00 0.00 C ATOM 78 CG2 ILE A 5 -6.979 -2.665 -2.239 1.00 0.00 C ATOM 79 CD1 ILE A 5 -9.674 -3.455 -1.562 1.00 0.00 C ATOM 0 H ILE A 5 -8.345 -1.440 1.274 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.912 -2.377 0.084 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.223 -1.113 -1.408 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.189 -3.850 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.263 -2.521 0.344 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.707 -2.946 -3.000 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.261 -1.964 -2.665 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.455 -3.555 -1.892 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.392 -4.158 -1.141 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.204 -2.593 -1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.113 -3.943 -2.359 1.00 0.00 H new ATOM 91 N PRO A 6 -6.614 0.808 -0.052 1.00 0.00 N ATOM 92 CA PRO A 6 -6.075 2.164 -0.372 1.00 0.00 C ATOM 93 C PRO A 6 -4.676 2.372 0.200 1.00 0.00 C ATOM 94 O PRO A 6 -3.953 3.279 -0.212 1.00 0.00 O ATOM 95 CB PRO A 6 -7.086 3.125 0.271 1.00 0.00 C ATOM 96 CG PRO A 6 -8.334 2.325 0.454 1.00 0.00 C ATOM 97 CD PRO A 6 -7.886 0.880 0.665 1.00 0.00 C ATOM 0 HA PRO A 6 -5.966 2.319 -1.445 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.718 3.502 1.225 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.265 3.991 -0.366 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.905 2.685 1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.982 2.408 -0.419 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.764 0.648 1.723 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.612 0.172 0.265 1.00 0.00 H new ATOM 105 N HIS A 7 -4.305 1.523 1.152 1.00 0.00 N ATOM 106 CA HIS A 7 -2.990 1.616 1.778 1.00 0.00 C ATOM 107 C HIS A 7 -1.975 0.779 1.008 1.00 0.00 C ATOM 108 O HIS A 7 -0.848 1.213 0.772 1.00 0.00 O ATOM 109 CB HIS A 7 -3.066 1.126 3.225 1.00 0.00 C ATOM 110 CG HIS A 7 -1.817 1.529 3.959 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.663 1.920 3.296 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.524 1.608 5.298 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.261 2.214 4.229 1.00 0.00 C ATOM 114 NE2 HIS A 7 -0.211 2.040 5.467 1.00 0.00 N ATOM 0 H HIS A 7 -4.891 0.767 1.506 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.672 2.658 1.765 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.942 1.549 3.717 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.180 0.042 3.247 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.538 1.975 2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -2.208 1.371 6.099 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.263 2.550 4.005 1.00 0.00 H new ATOM 122 N ALA A 8 -2.384 -0.425 0.619 1.00 0.00 N ATOM 123 CA ALA A 8 -1.503 -1.316 -0.122 1.00 0.00 C ATOM 124 C ALA A 8 -1.192 -0.739 -1.497 1.00 0.00 C ATOM 125 O ALA A 8 -0.099 -0.932 -2.032 1.00 0.00 O ATOM 126 CB ALA A 8 -2.156 -2.689 -0.278 1.00 0.00 C ATOM 0 H ALA A 8 -3.313 -0.802 0.804 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.572 -1.420 0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.489 -3.348 -0.834 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.349 -3.114 0.707 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.097 -2.585 -0.819 1.00 0.00 H new ATOM 132 N ILE A 9 -2.160 -0.032 -2.059 1.00 0.00 N ATOM 133 CA ILE A 9 -1.989 0.575 -3.373 1.00 0.00 C ATOM 134 C ILE A 9 -0.919 1.660 -3.324 1.00 0.00 C ATOM 135 O ILE A 9 -0.405 2.086 -4.358 1.00 0.00 O ATOM 136 CB ILE A 9 -3.316 1.178 -3.845 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.301 0.052 -4.168 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.082 2.022 -5.101 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.717 0.623 -4.261 1.00 0.00 C ATOM 0 H ILE A 9 -3.070 0.136 -1.629 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.673 -0.197 -4.074 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.726 1.809 -3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.028 -0.426 -5.109 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.257 -0.716 -3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.028 2.449 -5.434 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.381 2.825 -4.874 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.670 1.393 -5.890 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.418 -0.179 -4.491 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.988 1.080 -3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.755 1.375 -5.049 1.00 0.00 H new ATOM 151 N ASN A 10 -0.590 2.102 -2.115 1.00 0.00 N ATOM 152 CA ASN A 10 0.420 3.140 -1.937 1.00 0.00 C ATOM 153 C ASN A 10 1.790 2.518 -1.686 1.00 0.00 C ATOM 154 O ASN A 10 2.792 2.948 -2.258 1.00 0.00 O ATOM 155 CB ASN A 10 0.045 4.038 -0.758 1.00 0.00 C ATOM 156 CG ASN A 10 1.127 5.089 -0.538 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.874 5.463 -1.541 1.00 0.00 O flip ATOM 158 ND2 ASN A 10 1.297 5.584 0.577 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.005 1.760 -1.248 1.00 0.00 H new ATOM 0 HA ASN A 10 0.464 3.736 -2.849 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.912 4.524 -0.950 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.078 3.437 0.143 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.712 5.291 1.360 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.022 6.287 0.718 1.00 0.00 H new ATOM 165 N ALA A 11 1.826 1.506 -0.827 1.00 0.00 N ATOM 166 CA ALA A 11 3.079 0.834 -0.506 1.00 0.00 C ATOM 167 C ALA A 11 3.793 0.389 -1.778 1.00 0.00 C ATOM 168 O ALA A 11 4.982 0.076 -1.755 1.00 0.00 O ATOM 169 CB ALA A 11 2.809 -0.383 0.381 1.00 0.00 C ATOM 0 H ALA A 11 1.008 1.135 -0.343 1.00 0.00 H new ATOM 0 HA ALA A 11 3.718 1.538 0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.751 -0.879 0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.329 -0.061 1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.154 -1.078 -0.145 1.00 0.00 H new ATOM 175 N VAL A 12 3.058 0.361 -2.884 1.00 0.00 N ATOM 176 CA VAL A 12 3.635 -0.052 -4.159 1.00 0.00 C ATOM 177 C VAL A 12 4.885 0.758 -4.467 1.00 0.00 C ATOM 178 O VAL A 12 5.629 0.442 -5.395 1.00 0.00 O ATOM 179 CB VAL A 12 2.614 0.126 -5.285 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.181 -0.442 -6.588 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.325 -0.616 -4.925 1.00 0.00 C ATOM 0 H VAL A 12 2.071 0.616 -2.925 1.00 0.00 H new ATOM 0 HA VAL A 12 3.907 -1.105 -4.086 1.00 0.00 H new ATOM 0 HB VAL A 12 2.401 1.187 -5.415 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.452 -0.314 -7.388 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.099 0.086 -6.846 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.396 -1.503 -6.459 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.597 -0.490 -5.726 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.540 -1.676 -4.794 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.919 -0.211 -3.998 1.00 0.00 H new ATOM 191 N SER A 13 5.117 1.795 -3.676 1.00 0.00 N ATOM 192 CA SER A 13 6.283 2.632 -3.852 1.00 0.00 C ATOM 193 C SER A 13 7.383 2.164 -2.921 1.00 0.00 C ATOM 194 O SER A 13 8.563 2.388 -3.180 1.00 0.00 O ATOM 195 CB SER A 13 5.930 4.096 -3.568 1.00 0.00 C ATOM 196 OG SER A 13 4.764 4.146 -2.758 1.00 0.00 O ATOM 0 H SER A 13 4.509 2.073 -2.906 1.00 0.00 H new ATOM 0 HA SER A 13 6.630 2.556 -4.882 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.760 4.591 -3.063 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.761 4.630 -4.503 1.00 0.00 H new ATOM 0 HG SER A 13 4.005 3.775 -3.254 1.00 0.00 H new ATOM 202 N ALA A 14 6.994 1.503 -1.837 1.00 0.00 N ATOM 203 CA ALA A 14 7.974 1.010 -0.893 1.00 0.00 C ATOM 204 C ALA A 14 8.688 -0.180 -1.459 1.00 0.00 C ATOM 205 O ALA A 14 9.888 -0.330 -1.297 1.00 0.00 O ATOM 206 CB ALA A 14 7.326 0.669 0.450 1.00 0.00 C ATOM 0 H ALA A 14 6.023 1.301 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 14 8.704 1.800 -0.715 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.087 0.301 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.861 1.562 0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.568 -0.100 0.303 1.00 0.00 H new ATOM 212 N ILE A 15 7.967 -0.993 -2.170 1.00 0.00 N ATOM 213 CA ILE A 15 8.575 -2.127 -2.811 1.00 0.00 C ATOM 214 C ILE A 15 9.720 -1.619 -3.653 1.00 0.00 C ATOM 215 O ILE A 15 10.893 -1.906 -3.409 1.00 0.00 O ATOM 216 CB ILE A 15 7.513 -2.766 -3.683 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.118 -3.350 -4.970 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.500 -1.679 -4.016 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.165 -4.398 -5.551 1.00 0.00 C ATOM 0 H ILE A 15 6.963 -0.897 -2.322 1.00 0.00 H new ATOM 0 HA ILE A 15 8.954 -2.858 -2.097 1.00 0.00 H new ATOM 0 HB ILE A 15 7.042 -3.596 -3.156 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.290 -2.556 -5.697 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.087 -3.802 -4.757 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.713 -2.095 -4.645 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.063 -1.295 -3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.998 -0.868 -4.547 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.593 -4.813 -6.464 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.016 -5.197 -4.824 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.207 -3.932 -5.779 1.00 0.00 H new ATOM 231 N ALA A 16 9.337 -0.838 -4.632 1.00 0.00 N ATOM 232 CA ALA A 16 10.284 -0.225 -5.543 1.00 0.00 C ATOM 233 C ALA A 16 11.249 0.681 -4.780 1.00 0.00 C ATOM 234 O ALA A 16 12.442 0.705 -5.082 1.00 0.00 O ATOM 235 CB ALA A 16 9.540 0.591 -6.600 1.00 0.00 C ATOM 0 H ALA A 16 8.362 -0.607 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 16 10.854 -1.015 -6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.259 1.048 -7.280 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.874 -0.063 -7.162 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.956 1.371 -6.112 1.00 0.00 H new ATOM 241 N LYS A 17 10.744 1.435 -3.794 1.00 0.00 N ATOM 242 CA LYS A 17 11.616 2.322 -3.038 1.00 0.00 C ATOM 243 C LYS A 17 12.422 1.551 -1.993 1.00 0.00 C ATOM 244 O LYS A 17 13.548 1.929 -1.675 1.00 0.00 O ATOM 245 CB LYS A 17 10.810 3.431 -2.358 1.00 0.00 C ATOM 246 CG LYS A 17 11.766 4.440 -1.715 1.00 0.00 C ATOM 247 CD LYS A 17 11.009 5.729 -1.393 1.00 0.00 C ATOM 248 CE LYS A 17 11.942 6.704 -0.671 1.00 0.00 C ATOM 249 NZ LYS A 17 13.104 7.022 -1.547 1.00 0.00 N ATOM 0 H LYS A 17 9.764 1.445 -3.512 1.00 0.00 H new ATOM 0 HA LYS A 17 12.311 2.774 -3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.174 3.932 -3.088 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.152 3.004 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.195 4.021 -0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.595 4.652 -2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.633 6.181 -2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.143 5.508 -0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.404 7.617 -0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.288 6.267 0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.324 8.036 -1.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.929 6.467 -1.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.871 6.786 -2.533 1.00 0.00 H new ATOM 263 N HIS A 18 11.852 0.468 -1.460 1.00 0.00 N ATOM 264 CA HIS A 18 12.560 -0.327 -0.455 1.00 0.00 C ATOM 265 C HIS A 18 13.452 -1.367 -1.127 1.00 0.00 C ATOM 266 O HIS A 18 14.327 -1.952 -0.489 1.00 0.00 O ATOM 267 CB HIS A 18 11.566 -1.030 0.472 1.00 0.00 C ATOM 268 CG HIS A 18 12.297 -1.582 1.665 1.00 0.00 C ATOM 269 ND1 HIS A 18 13.641 -1.331 1.889 1.00 0.00 N ATOM 270 CD2 HIS A 18 11.884 -2.374 2.708 1.00 0.00 C ATOM 271 CE1 HIS A 18 13.987 -1.961 3.028 1.00 0.00 C ATOM 272 NE2 HIS A 18 12.952 -2.612 3.567 1.00 0.00 N ATOM 0 H HIS A 18 10.922 0.127 -1.701 1.00 0.00 H new ATOM 0 HA HIS A 18 13.180 0.349 0.134 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.796 -0.329 0.796 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.060 -1.834 -0.062 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.882 -2.754 2.841 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.979 -1.942 3.454 1.00 0.00 H new ATOM 0 HE2 HIS A 18 12.946 -3.165 4.424 1.00 0.00 H new