USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 1 GLU N :NH3+ -166:sc= -0.0116 (180deg=-0.345) USER MOD Single : A 4 ASN : amide:sc= -1.46 K(o=-1.5,f=-0.22) USER MOD Single : A 10 HIS : no HD1:sc= -0.982 K(o=-0.98,f=-3.8!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 78:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.281 -5.320 5.095 1.00 0.00 N ATOM 2 CA GLU A 1 4.430 -4.290 4.439 1.00 0.00 C ATOM 3 C GLU A 1 3.575 -4.978 3.367 1.00 0.00 C ATOM 4 O GLU A 1 4.092 -5.646 2.492 1.00 0.00 O ATOM 5 CB GLU A 1 5.311 -3.208 3.782 1.00 0.00 C ATOM 6 CG GLU A 1 6.191 -2.531 4.862 1.00 0.00 C ATOM 7 CD GLU A 1 6.991 -1.367 4.245 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.821 -1.660 3.398 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.732 -0.246 4.653 1.00 0.00 O ATOM 0 H1 GLU A 1 5.687 -4.930 5.969 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.703 -6.154 5.324 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.049 -5.597 4.451 1.00 0.00 H new ATOM 0 HA GLU A 1 3.793 -3.812 5.183 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.941 -3.655 3.013 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.685 -2.464 3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.564 -2.161 5.673 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.874 -3.262 5.295 1.00 0.00 H new ATOM 18 N CYS A 2 2.286 -4.782 3.482 1.00 0.00 N ATOM 19 CA CYS A 2 1.297 -5.380 2.522 1.00 0.00 C ATOM 20 C CYS A 2 0.409 -4.285 1.981 1.00 0.00 C ATOM 21 O CYS A 2 0.231 -4.061 0.799 1.00 0.00 O ATOM 22 CB CYS A 2 0.336 -6.390 3.210 1.00 0.00 C ATOM 23 SG CYS A 2 -0.833 -5.811 4.486 1.00 0.00 S ATOM 0 H CYS A 2 1.863 -4.218 4.219 1.00 0.00 H new ATOM 0 HA CYS A 2 1.881 -5.884 1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.251 -6.866 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.952 -7.167 3.663 1.00 0.00 H new ATOM 28 N CYS A 3 -0.103 -3.656 2.990 1.00 0.00 N ATOM 29 CA CYS A 3 -1.042 -2.537 2.895 1.00 0.00 C ATOM 30 C CYS A 3 -0.348 -1.243 3.311 1.00 0.00 C ATOM 31 O CYS A 3 -0.798 -0.173 2.954 1.00 0.00 O ATOM 32 CB CYS A 3 -2.154 -3.042 3.785 1.00 0.00 C ATOM 33 SG CYS A 3 -2.429 -4.841 3.678 1.00 0.00 S ATOM 0 H CYS A 3 0.119 -3.904 3.954 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.425 -2.270 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.926 -2.780 4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.078 -2.527 3.522 1.00 0.00 H new ATOM 38 N ASN A 4 0.725 -1.395 4.054 1.00 0.00 N ATOM 39 CA ASN A 4 1.520 -0.233 4.537 1.00 0.00 C ATOM 40 C ASN A 4 2.983 -0.323 4.032 1.00 0.00 C ATOM 41 O ASN A 4 3.903 -0.431 4.820 1.00 0.00 O ATOM 42 CB ASN A 4 1.442 -0.257 6.068 1.00 0.00 C ATOM 43 CG ASN A 4 1.872 1.096 6.668 1.00 0.00 C ATOM 44 OD1 ASN A 4 2.948 1.600 6.414 1.00 0.00 O ATOM 45 ND2 ASN A 4 1.052 1.718 7.471 1.00 0.00 N ATOM 0 H ASN A 4 1.086 -2.302 4.350 1.00 0.00 H new ATOM 0 HA ASN A 4 1.125 0.708 4.153 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.424 -0.489 6.380 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.082 -1.050 6.455 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.318 2.615 7.876 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.145 1.307 7.693 1.00 0.00 H new ATOM 52 N PRO A 5 3.166 -0.280 2.730 1.00 0.00 N ATOM 53 CA PRO A 5 4.470 0.087 2.108 1.00 0.00 C ATOM 54 C PRO A 5 4.634 1.591 2.302 1.00 0.00 C ATOM 55 O PRO A 5 5.570 2.082 2.903 1.00 0.00 O ATOM 56 CB PRO A 5 4.351 -0.305 0.656 1.00 0.00 C ATOM 57 CG PRO A 5 2.848 -0.445 0.361 1.00 0.00 C ATOM 58 CD PRO A 5 2.130 -0.589 1.702 1.00 0.00 C ATOM 0 HA PRO A 5 5.341 -0.407 2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.804 0.449 0.013 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.873 -1.243 0.464 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.480 0.427 -0.179 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.660 -1.314 -0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.286 0.097 1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.734 -1.596 1.831 1.00 0.00 H new ATOM 66 N ALA A 6 3.649 2.237 1.745 1.00 0.00 N ATOM 67 CA ALA A 6 3.509 3.709 1.755 1.00 0.00 C ATOM 68 C ALA A 6 2.065 4.007 1.325 1.00 0.00 C ATOM 69 O ALA A 6 1.793 4.926 0.575 1.00 0.00 O ATOM 70 CB ALA A 6 4.527 4.320 0.767 1.00 0.00 C ATOM 0 H ALA A 6 2.890 1.765 1.253 1.00 0.00 H new ATOM 0 HA ALA A 6 3.707 4.139 2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.429 5.406 0.769 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.538 4.046 1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.333 3.940 -0.236 1.00 0.00 H new ATOM 76 N CYS A 7 1.178 3.188 1.838 1.00 0.00 N ATOM 77 CA CYS A 7 -0.270 3.308 1.544 1.00 0.00 C ATOM 78 C CYS A 7 -1.135 2.685 2.639 1.00 0.00 C ATOM 79 O CYS A 7 -2.282 2.336 2.438 1.00 0.00 O ATOM 80 CB CYS A 7 -0.527 2.637 0.177 1.00 0.00 C ATOM 81 SG CYS A 7 -2.238 2.435 -0.375 1.00 0.00 S ATOM 0 H CYS A 7 1.414 2.420 2.467 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.549 4.361 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.000 3.216 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.067 1.649 0.201 1.00 0.00 H new ATOM 86 N GLY A 8 -0.520 2.581 3.783 1.00 0.00 N ATOM 87 CA GLY A 8 -1.186 2.001 4.992 1.00 0.00 C ATOM 88 C GLY A 8 -1.638 3.178 5.843 1.00 0.00 C ATOM 89 O GLY A 8 -2.780 3.257 6.254 1.00 0.00 O ATOM 0 H GLY A 8 0.442 2.881 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.035 1.380 4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.497 1.364 5.546 1.00 0.00 H new ATOM 93 N ARG A 9 -0.697 4.060 6.072 1.00 0.00 N ATOM 94 CA ARG A 9 -0.966 5.287 6.885 1.00 0.00 C ATOM 95 C ARG A 9 -2.010 6.118 6.118 1.00 0.00 C ATOM 96 O ARG A 9 -2.757 6.889 6.690 1.00 0.00 O ATOM 97 CB ARG A 9 0.342 6.085 7.040 1.00 0.00 C ATOM 98 CG ARG A 9 1.414 5.197 7.709 1.00 0.00 C ATOM 99 CD ARG A 9 2.711 5.999 7.884 1.00 0.00 C ATOM 100 NE ARG A 9 3.728 5.098 8.510 1.00 0.00 N ATOM 101 CZ ARG A 9 4.944 5.513 8.766 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.304 6.735 8.481 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.775 4.669 9.312 1.00 0.00 N ATOM 0 H ARG A 9 0.259 3.981 5.726 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.336 5.036 7.879 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.692 6.422 6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.167 6.977 7.642 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.058 4.847 8.678 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.601 4.313 7.099 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.067 6.364 6.921 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.537 6.873 8.512 1.00 0.00 H new ATOM 0 HE ARG A 9 3.469 4.139 8.743 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.636 7.377 8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.253 7.048 8.685 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.470 3.719 9.526 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.730 4.959 9.525 1.00 0.00 H new ATOM 117 N HIS A 10 -2.003 5.905 4.826 1.00 0.00 N ATOM 118 CA HIS A 10 -2.932 6.595 3.884 1.00 0.00 C ATOM 119 C HIS A 10 -4.321 5.974 4.068 1.00 0.00 C ATOM 120 O HIS A 10 -5.307 6.665 4.229 1.00 0.00 O ATOM 121 CB HIS A 10 -2.436 6.371 2.449 1.00 0.00 C ATOM 122 CG HIS A 10 -0.996 6.883 2.319 1.00 0.00 C ATOM 123 ND1 HIS A 10 0.019 6.399 2.959 1.00 0.00 N ATOM 124 CD2 HIS A 10 -0.459 7.903 1.554 1.00 0.00 C ATOM 125 CE1 HIS A 10 1.091 7.045 2.632 1.00 0.00 C ATOM 126 NE2 HIS A 10 0.840 7.990 1.760 1.00 0.00 N ATOM 0 H HIS A 10 -1.364 5.254 4.370 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.974 7.667 4.078 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.480 5.311 2.199 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.083 6.892 1.744 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.023 8.536 0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.072 6.832 3.029 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.499 8.644 1.337 1.00 0.00 H new ATOM 134 N TYR A 11 -4.321 4.664 4.035 1.00 0.00 N ATOM 135 CA TYR A 11 -5.552 3.859 4.192 1.00 0.00 C ATOM 136 C TYR A 11 -5.159 2.385 4.389 1.00 0.00 C ATOM 137 O TYR A 11 -5.166 1.913 5.507 1.00 0.00 O ATOM 138 CB TYR A 11 -6.426 4.045 2.925 1.00 0.00 C ATOM 139 CG TYR A 11 -7.676 3.152 3.015 1.00 0.00 C ATOM 140 CD1 TYR A 11 -8.694 3.448 3.901 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.795 2.036 2.209 1.00 0.00 C ATOM 142 CE1 TYR A 11 -9.810 2.641 3.980 1.00 0.00 C ATOM 143 CE2 TYR A 11 -8.911 1.230 2.288 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.925 1.527 3.175 1.00 0.00 C ATOM 145 OH TYR A 11 -11.041 0.719 3.254 1.00 0.00 O ATOM 0 H TYR A 11 -3.478 4.106 3.900 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.125 4.181 5.062 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.721 5.090 2.826 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.850 3.791 2.035 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.615 4.318 4.536 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.007 1.793 1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.599 2.883 4.677 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.992 0.361 1.652 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.956 -0.019 2.615 1.00 0.00 H new ATOM 155 N SER A 12 -4.835 1.737 3.293 1.00 0.00 N ATOM 156 CA SER A 12 -4.419 0.292 3.234 1.00 0.00 C ATOM 157 C SER A 12 -4.604 -0.231 1.804 1.00 0.00 C ATOM 158 O SER A 12 -5.716 -0.449 1.361 1.00 0.00 O ATOM 159 CB SER A 12 -5.275 -0.613 4.175 1.00 0.00 C ATOM 160 OG SER A 12 -4.631 -0.550 5.439 1.00 0.00 O ATOM 0 H SER A 12 -4.843 2.183 2.376 1.00 0.00 H new ATOM 0 HA SER A 12 -3.378 0.248 3.554 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.302 -0.255 4.238 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.317 -1.637 3.805 1.00 0.00 H new ATOM 0 HG SER A 12 -4.854 0.297 5.878 1.00 0.00 H new ATOM 166 N CYS A 13 -3.501 -0.413 1.122 1.00 0.00 N ATOM 167 CA CYS A 13 -3.541 -0.922 -0.286 1.00 0.00 C ATOM 168 C CYS A 13 -3.759 -2.441 -0.337 1.00 0.00 C ATOM 169 O CYS A 13 -4.159 -2.996 -1.341 1.00 0.00 O ATOM 170 CB CYS A 13 -2.219 -0.567 -0.979 1.00 0.00 C ATOM 171 SG CYS A 13 -2.113 1.032 -1.822 1.00 0.00 S ATOM 0 H CYS A 13 -2.565 -0.229 1.483 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.381 -0.452 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.427 -0.605 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.004 -1.346 -1.710 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.506 -3.154 0.724 1.00 0.00 N TER 179 NH2 A 14