USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 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 Set 1.1: A 1 GLU N :NH3+ -122:sc= 0.0369 (180deg=0) USER MOD Set 1.2: A 4 ASN :FLIP amide:sc= -0.791 F(o=-7.4!,f=-0.75) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.558 F(o=-1.3,f=-0.56) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.584 2.372 1.245 1.00 0.00 N ATOM 2 CA GLU A 1 -6.407 2.907 1.983 1.00 0.00 C ATOM 3 C GLU A 1 -6.236 2.268 3.363 1.00 0.00 C ATOM 4 O GLU A 1 -7.085 1.544 3.846 1.00 0.00 O ATOM 5 CB GLU A 1 -6.535 4.436 2.175 1.00 0.00 C ATOM 6 CG GLU A 1 -6.120 5.144 0.879 1.00 0.00 C ATOM 7 CD GLU A 1 -6.102 6.663 1.118 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.151 7.259 0.924 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.040 7.143 1.482 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.271 1.968 0.339 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.044 1.633 1.814 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.260 3.141 1.066 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.535 2.664 1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.561 4.697 2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.904 4.765 3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.135 4.802 0.563 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.816 4.898 0.077 1.00 0.00 H new ATOM 18 N CYS A 2 -5.098 2.590 3.923 1.00 0.00 N ATOM 19 CA CYS A 2 -4.654 2.124 5.265 1.00 0.00 C ATOM 20 C CYS A 2 -4.414 0.617 5.330 1.00 0.00 C ATOM 21 O CYS A 2 -5.341 -0.145 5.528 1.00 0.00 O ATOM 22 CB CYS A 2 -5.719 2.533 6.290 1.00 0.00 C ATOM 23 SG CYS A 2 -6.351 4.225 6.170 1.00 0.00 S ATOM 0 H CYS A 2 -4.418 3.199 3.468 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.694 2.591 5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.561 1.847 6.198 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.303 2.395 7.288 1.00 0.00 H new ATOM 28 N CYS A 3 -3.160 0.259 5.161 1.00 0.00 N ATOM 29 CA CYS A 3 -2.708 -1.171 5.187 1.00 0.00 C ATOM 30 C CYS A 3 -3.792 -2.138 4.721 1.00 0.00 C ATOM 31 O CYS A 3 -4.135 -3.109 5.369 1.00 0.00 O ATOM 32 CB CYS A 3 -2.247 -1.492 6.632 1.00 0.00 C ATOM 33 SG CYS A 3 -0.650 -0.822 7.159 1.00 0.00 S ATOM 0 H CYS A 3 -2.405 0.926 5.000 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.884 -1.301 4.485 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.010 -1.126 7.319 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.212 -2.576 6.742 1.00 0.00 H new ATOM 38 N ASN A 4 -4.286 -1.791 3.564 1.00 0.00 N ATOM 39 CA ASN A 4 -5.354 -2.566 2.907 1.00 0.00 C ATOM 40 C ASN A 4 -4.874 -3.422 1.715 1.00 0.00 C ATOM 41 O ASN A 4 -4.281 -2.894 0.794 1.00 0.00 O ATOM 42 CB ASN A 4 -6.418 -1.613 2.425 1.00 0.00 C ATOM 43 CG ASN A 4 -5.856 -0.511 1.499 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.918 0.293 1.916 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -6.275 -0.377 0.367 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.977 -0.974 3.037 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.735 -3.263 3.653 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -7.187 -2.173 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.900 -1.148 3.285 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.009 -0.994 0.018 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.893 0.353 -0.235 1.00 0.00 H new ATOM 52 N PRO A 5 -5.136 -4.708 1.750 1.00 0.00 N ATOM 53 CA PRO A 5 -5.701 -5.437 2.921 1.00 0.00 C ATOM 54 C PRO A 5 -4.575 -5.729 3.944 1.00 0.00 C ATOM 55 O PRO A 5 -4.823 -6.302 4.986 1.00 0.00 O ATOM 56 CB PRO A 5 -6.310 -6.697 2.339 1.00 0.00 C ATOM 57 CG PRO A 5 -5.606 -6.933 0.987 1.00 0.00 C ATOM 58 CD PRO A 5 -4.899 -5.620 0.593 1.00 0.00 C ATOM 0 HA PRO A 5 -6.455 -4.869 3.466 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.162 -7.545 3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.385 -6.582 2.203 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.885 -7.747 1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.329 -7.222 0.224 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.834 -5.778 0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.311 -5.208 -0.328 1.00 0.00 H new ATOM 66 N ALA A 6 -3.374 -5.317 3.604 1.00 0.00 N ATOM 67 CA ALA A 6 -2.177 -5.522 4.468 1.00 0.00 C ATOM 68 C ALA A 6 -1.029 -4.680 3.886 1.00 0.00 C ATOM 69 O ALA A 6 -0.502 -4.993 2.836 1.00 0.00 O ATOM 70 CB ALA A 6 -1.792 -7.014 4.471 1.00 0.00 C ATOM 0 H ALA A 6 -3.174 -4.830 2.730 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.384 -5.218 5.494 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.917 -7.163 5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.623 -7.603 4.858 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.564 -7.333 3.454 1.00 0.00 H new ATOM 76 N CYS A 7 -0.722 -3.644 4.624 1.00 0.00 N ATOM 77 CA CYS A 7 0.344 -2.620 4.352 1.00 0.00 C ATOM 78 C CYS A 7 1.163 -2.798 3.081 1.00 0.00 C ATOM 79 O CYS A 7 1.151 -1.937 2.225 1.00 0.00 O ATOM 80 CB CYS A 7 1.288 -2.590 5.567 1.00 0.00 C ATOM 81 SG CYS A 7 0.536 -2.457 7.209 1.00 0.00 S ATOM 0 H CYS A 7 -1.220 -3.450 5.492 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.188 -1.683 4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.891 -3.497 5.546 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.971 -1.750 5.441 1.00 0.00 H new ATOM 86 N GLY A 8 1.839 -3.913 3.009 1.00 0.00 N ATOM 87 CA GLY A 8 2.693 -4.218 1.820 1.00 0.00 C ATOM 88 C GLY A 8 3.794 -3.164 1.793 1.00 0.00 C ATOM 89 O GLY A 8 4.825 -3.313 2.420 1.00 0.00 O ATOM 0 H GLY A 8 1.837 -4.634 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.117 -5.219 1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.105 -4.188 0.903 1.00 0.00 H new ATOM 93 N ARG A 9 3.517 -2.122 1.052 1.00 0.00 N ATOM 94 CA ARG A 9 4.479 -0.988 0.913 1.00 0.00 C ATOM 95 C ARG A 9 3.966 0.129 1.826 1.00 0.00 C ATOM 96 O ARG A 9 4.309 1.279 1.622 1.00 0.00 O ATOM 97 CB ARG A 9 4.487 -0.504 -0.540 1.00 0.00 C ATOM 98 CG ARG A 9 4.622 -1.708 -1.517 1.00 0.00 C ATOM 99 CD ARG A 9 5.964 -2.443 -1.319 1.00 0.00 C ATOM 100 NE ARG A 9 7.080 -1.473 -1.552 1.00 0.00 N ATOM 101 CZ ARG A 9 8.323 -1.779 -1.271 1.00 0.00 C ATOM 102 NH1 ARG A 9 8.626 -2.949 -0.776 1.00 0.00 N ATOM 103 NH2 ARG A 9 9.240 -0.880 -1.499 1.00 0.00 N ATOM 0 H ARG A 9 2.649 -2.008 0.528 1.00 0.00 H new ATOM 0 HA ARG A 9 5.492 -1.286 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.568 0.042 -0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.313 0.190 -0.693 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.797 -2.403 -1.357 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.547 -1.355 -2.545 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.025 -2.854 -0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.041 -3.282 -2.011 1.00 0.00 H new ATOM 0 HE ARG A 9 6.868 -0.553 -1.938 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.892 -3.636 -0.604 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.597 -3.176 -0.561 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.980 0.028 -1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.218 -1.085 -1.292 1.00 0.00 H new ATOM 117 N HIS A 10 3.164 -0.243 2.804 1.00 0.00 N ATOM 118 CA HIS A 10 2.582 0.747 3.760 1.00 0.00 C ATOM 119 C HIS A 10 1.811 1.732 2.866 1.00 0.00 C ATOM 120 O HIS A 10 2.238 2.829 2.562 1.00 0.00 O ATOM 121 CB HIS A 10 3.773 1.390 4.558 1.00 0.00 C ATOM 122 CG HIS A 10 3.393 2.748 5.143 1.00 0.00 C ATOM 123 ND1 HIS A 10 3.631 4.004 4.619 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 2.770 2.968 6.252 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 3.148 4.928 5.425 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 2.627 4.245 6.417 1.00 0.00 N flip ATOM 0 H HIS A 10 2.887 -1.209 2.977 1.00 0.00 H new ATOM 0 HA HIS A 10 1.903 0.340 4.510 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.076 0.719 5.362 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.633 1.506 3.898 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.423 2.207 6.935 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.175 6.000 5.298 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.165 4.669 7.222 1.00 0.00 H new ATOM 134 N TYR A 11 0.664 1.259 2.460 1.00 0.00 N ATOM 135 CA TYR A 11 -0.237 2.051 1.580 1.00 0.00 C ATOM 136 C TYR A 11 -0.605 3.416 2.177 1.00 0.00 C ATOM 137 O TYR A 11 -0.450 3.643 3.363 1.00 0.00 O ATOM 138 CB TYR A 11 -1.508 1.247 1.335 1.00 0.00 C ATOM 139 CG TYR A 11 -1.178 -0.184 0.860 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.341 -0.417 -0.217 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.725 -1.265 1.514 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.063 -1.706 -0.625 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.450 -2.551 1.109 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.618 -2.783 0.037 1.00 0.00 C ATOM 145 OH TYR A 11 -0.342 -4.074 -0.364 1.00 0.00 O ATOM 0 H TYR A 11 0.308 0.336 2.708 1.00 0.00 H new ATOM 0 HA TYR A 11 0.295 2.245 0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.096 1.203 2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.121 1.749 0.587 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.099 0.417 -0.743 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.380 -1.101 2.357 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.592 -1.873 -1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.890 -3.385 1.636 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.817 -4.705 0.216 1.00 0.00 H new ATOM 155 N SER A 12 -1.086 4.280 1.321 1.00 0.00 N ATOM 156 CA SER A 12 -1.485 5.651 1.763 1.00 0.00 C ATOM 157 C SER A 12 -2.671 5.612 2.729 1.00 0.00 C ATOM 158 O SER A 12 -3.519 4.749 2.618 1.00 0.00 O ATOM 159 CB SER A 12 -1.858 6.487 0.528 1.00 0.00 C ATOM 160 OG SER A 12 -0.670 6.503 -0.252 1.00 0.00 O ATOM 0 H SER A 12 -1.221 4.094 0.327 1.00 0.00 H new ATOM 0 HA SER A 12 -0.642 6.099 2.288 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.688 6.041 -0.019 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.165 7.495 0.807 1.00 0.00 H new ATOM 0 HG SER A 12 -0.823 7.021 -1.070 1.00 0.00 H new ATOM 166 N CYS A 13 -2.682 6.555 3.639 1.00 0.00 N ATOM 167 CA CYS A 13 -3.756 6.672 4.663 1.00 0.00 C ATOM 168 C CYS A 13 -3.557 7.945 5.490 1.00 0.00 C ATOM 169 O CYS A 13 -4.489 8.665 5.791 1.00 0.00 O ATOM 170 CB CYS A 13 -3.712 5.445 5.585 1.00 0.00 C ATOM 171 SG CYS A 13 -4.865 5.326 6.974 1.00 0.00 S ATOM 0 H CYS A 13 -1.961 7.273 3.712 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.724 6.723 4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.861 4.564 4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.703 5.380 5.993 1.00 0.00 H new HETATM 176 N NH2 A 14 -2.352 8.260 5.878 1.00 0.00 N TER 179 NH2 A 14