USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 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+ -109:sc= -0.0399 (180deg=-0.423) USER MOD Set 1.2: A 4 ASN :FLIP amide:sc= -0.94 F(o=-6.8!,f=-0.98) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.151 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.229 2.470 1.094 1.00 0.00 N ATOM 2 CA GLU A 1 -6.238 3.139 1.984 1.00 0.00 C ATOM 3 C GLU A 1 -6.134 2.391 3.324 1.00 0.00 C ATOM 4 O GLU A 1 -6.947 1.534 3.614 1.00 0.00 O ATOM 5 CB GLU A 1 -6.671 4.607 2.220 1.00 0.00 C ATOM 6 CG GLU A 1 -8.070 4.697 2.870 1.00 0.00 C ATOM 7 CD GLU A 1 -8.473 6.182 2.979 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.874 6.860 3.800 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.362 6.559 2.233 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.731 2.000 0.311 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.763 1.763 1.639 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.885 3.179 0.710 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.258 3.125 1.507 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.941 5.103 2.860 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.677 5.141 1.270 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.800 4.151 2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.058 4.236 3.858 1.00 0.00 H new ATOM 18 N CYS A 2 -5.124 2.748 4.083 1.00 0.00 N ATOM 19 CA CYS A 2 -4.846 2.136 5.429 1.00 0.00 C ATOM 20 C CYS A 2 -4.568 0.638 5.332 1.00 0.00 C ATOM 21 O CYS A 2 -5.493 -0.144 5.221 1.00 0.00 O ATOM 22 CB CYS A 2 -6.048 2.351 6.394 1.00 0.00 C ATOM 23 SG CYS A 2 -6.150 3.903 7.319 1.00 0.00 S ATOM 0 H CYS A 2 -4.453 3.468 3.815 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.958 2.636 5.816 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.963 2.253 5.810 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.042 1.535 7.117 1.00 0.00 H new ATOM 28 N CYS A 3 -3.297 0.309 5.382 1.00 0.00 N ATOM 29 CA CYS A 3 -2.821 -1.111 5.303 1.00 0.00 C ATOM 30 C CYS A 3 -3.796 -2.016 4.538 1.00 0.00 C ATOM 31 O CYS A 3 -4.329 -2.965 5.079 1.00 0.00 O ATOM 32 CB CYS A 3 -2.618 -1.664 6.735 1.00 0.00 C ATOM 33 SG CYS A 3 -1.242 -1.042 7.731 1.00 0.00 S ATOM 0 H CYS A 3 -2.545 0.991 5.478 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.879 -1.111 4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.537 -1.479 7.292 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.505 -2.745 6.657 1.00 0.00 H new ATOM 38 N ASN A 4 -4.001 -1.674 3.291 1.00 0.00 N ATOM 39 CA ASN A 4 -4.919 -2.452 2.431 1.00 0.00 C ATOM 40 C ASN A 4 -4.193 -3.249 1.327 1.00 0.00 C ATOM 41 O ASN A 4 -3.648 -2.657 0.416 1.00 0.00 O ATOM 42 CB ASN A 4 -5.912 -1.505 1.794 1.00 0.00 C ATOM 43 CG ASN A 4 -5.243 -0.266 1.164 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.569 0.563 1.909 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -5.329 -0.045 -0.027 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.561 -0.876 2.834 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.418 -3.182 3.068 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.473 -2.038 1.027 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.630 -1.180 2.547 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.852 -0.682 -0.627 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.878 0.778 -0.427 1.00 0.00 H new ATOM 52 N PRO A 5 -4.210 -4.557 1.419 1.00 0.00 N ATOM 53 CA PRO A 5 -4.980 -5.337 2.428 1.00 0.00 C ATOM 54 C PRO A 5 -4.235 -5.441 3.777 1.00 0.00 C ATOM 55 O PRO A 5 -4.855 -5.720 4.784 1.00 0.00 O ATOM 56 CB PRO A 5 -5.199 -6.685 1.778 1.00 0.00 C ATOM 57 CG PRO A 5 -4.057 -6.852 0.749 1.00 0.00 C ATOM 58 CD PRO A 5 -3.446 -5.454 0.502 1.00 0.00 C ATOM 0 HA PRO A 5 -5.924 -4.857 2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.176 -7.484 2.519 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.173 -6.730 1.291 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.300 -7.540 1.125 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.438 -7.274 -0.181 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.380 -5.439 0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.557 -5.149 -0.538 1.00 0.00 H new ATOM 66 N ALA A 6 -2.938 -5.218 3.763 1.00 0.00 N ATOM 67 CA ALA A 6 -2.128 -5.299 5.026 1.00 0.00 C ATOM 68 C ALA A 6 -0.755 -4.601 4.880 1.00 0.00 C ATOM 69 O ALA A 6 0.284 -5.206 5.065 1.00 0.00 O ATOM 70 CB ALA A 6 -1.939 -6.791 5.379 1.00 0.00 C ATOM 0 H ALA A 6 -2.404 -4.982 2.927 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.659 -4.779 5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.353 -6.877 6.294 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.914 -7.256 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.417 -7.294 4.565 1.00 0.00 H new ATOM 76 N CYS A 7 -0.809 -3.333 4.551 1.00 0.00 N ATOM 77 CA CYS A 7 0.417 -2.483 4.361 1.00 0.00 C ATOM 78 C CYS A 7 1.576 -3.173 3.619 1.00 0.00 C ATOM 79 O CYS A 7 2.734 -3.031 3.969 1.00 0.00 O ATOM 80 CB CYS A 7 0.897 -1.971 5.760 1.00 0.00 C ATOM 81 SG CYS A 7 0.093 -0.455 6.338 1.00 0.00 S ATOM 0 H CYS A 7 -1.684 -2.831 4.400 1.00 0.00 H new ATOM 0 HA CYS A 7 0.123 -1.657 3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.727 -2.757 6.496 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.973 -1.800 5.718 1.00 0.00 H new ATOM 86 N GLY A 8 1.210 -3.910 2.598 1.00 0.00 N ATOM 87 CA GLY A 8 2.217 -4.641 1.769 1.00 0.00 C ATOM 88 C GLY A 8 3.213 -3.610 1.244 1.00 0.00 C ATOM 89 O GLY A 8 4.412 -3.756 1.384 1.00 0.00 O ATOM 0 H GLY A 8 0.243 -4.037 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.727 -5.398 2.364 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.730 -5.159 0.943 1.00 0.00 H new ATOM 93 N ARG A 9 2.645 -2.590 0.655 1.00 0.00 N ATOM 94 CA ARG A 9 3.450 -1.474 0.079 1.00 0.00 C ATOM 95 C ARG A 9 3.420 -0.293 1.067 1.00 0.00 C ATOM 96 O ARG A 9 3.860 0.793 0.741 1.00 0.00 O ATOM 97 CB ARG A 9 2.827 -1.081 -1.274 1.00 0.00 C ATOM 98 CG ARG A 9 2.643 -2.340 -2.172 1.00 0.00 C ATOM 99 CD ARG A 9 4.002 -2.995 -2.515 1.00 0.00 C ATOM 100 NE ARG A 9 4.877 -1.988 -3.196 1.00 0.00 N ATOM 101 CZ ARG A 9 4.721 -1.673 -4.459 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.784 -2.233 -5.178 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.529 -0.785 -4.971 1.00 0.00 N ATOM 0 H ARG A 9 1.636 -2.483 0.547 1.00 0.00 H new ATOM 0 HA ARG A 9 4.487 -1.769 -0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.863 -0.598 -1.112 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.466 -0.356 -1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.008 -3.063 -1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.130 -2.060 -3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.484 -3.358 -1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.850 -3.859 -3.162 1.00 0.00 H new ATOM 0 HE ARG A 9 5.617 -1.533 -2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.163 -2.924 -4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.674 -1.979 -6.160 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.253 -0.360 -4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.436 -0.516 -5.951 1.00 0.00 H new ATOM 117 N HIS A 10 2.898 -0.555 2.248 1.00 0.00 N ATOM 118 CA HIS A 10 2.782 0.473 3.335 1.00 0.00 C ATOM 119 C HIS A 10 1.993 1.660 2.772 1.00 0.00 C ATOM 120 O HIS A 10 2.466 2.775 2.659 1.00 0.00 O ATOM 121 CB HIS A 10 4.212 0.876 3.776 1.00 0.00 C ATOM 122 CG HIS A 10 4.929 -0.405 4.215 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.761 -1.000 5.350 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.860 -1.188 3.553 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.509 -2.055 5.403 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.209 -2.211 4.307 1.00 0.00 N ATOM 0 H HIS A 10 2.536 -1.472 2.509 1.00 0.00 H new ATOM 0 HA HIS A 10 2.256 0.094 4.211 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.747 1.354 2.956 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.174 1.595 4.594 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.244 -0.989 2.563 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.551 -2.726 6.249 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.872 -2.954 4.087 1.00 0.00 H new ATOM 134 N TYR A 11 0.775 1.322 2.440 1.00 0.00 N ATOM 135 CA TYR A 11 -0.212 2.275 1.859 1.00 0.00 C ATOM 136 C TYR A 11 -0.457 3.518 2.725 1.00 0.00 C ATOM 137 O TYR A 11 -0.226 3.512 3.920 1.00 0.00 O ATOM 138 CB TYR A 11 -1.543 1.528 1.644 1.00 0.00 C ATOM 139 CG TYR A 11 -1.253 0.160 0.998 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.898 0.043 -0.332 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.333 -0.979 1.764 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.628 -1.197 -0.875 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.065 -2.215 1.225 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.709 -2.335 -0.099 1.00 0.00 C ATOM 145 OH TYR A 11 -0.435 -3.575 -0.634 1.00 0.00 O ATOM 0 H TYR A 11 0.410 0.377 2.555 1.00 0.00 H new ATOM 0 HA TYR A 11 0.204 2.638 0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.057 1.393 2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.204 2.113 1.005 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.831 0.926 -0.950 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.611 -0.902 2.805 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.351 -1.277 -1.916 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.134 -3.097 1.844 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.541 -4.261 0.058 1.00 0.00 H new ATOM 155 N SER A 12 -0.928 4.544 2.063 1.00 0.00 N ATOM 156 CA SER A 12 -1.234 5.848 2.733 1.00 0.00 C ATOM 157 C SER A 12 -2.710 5.845 3.157 1.00 0.00 C ATOM 158 O SER A 12 -3.471 5.010 2.706 1.00 0.00 O ATOM 159 CB SER A 12 -0.954 6.986 1.732 1.00 0.00 C ATOM 160 OG SER A 12 -1.218 8.187 2.449 1.00 0.00 O ATOM 0 H SER A 12 -1.118 4.533 1.061 1.00 0.00 H new ATOM 0 HA SER A 12 -0.614 5.993 3.618 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.077 6.956 1.380 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.593 6.903 0.853 1.00 0.00 H new ATOM 0 HG SER A 12 -1.057 8.958 1.866 1.00 0.00 H new ATOM 166 N CYS A 13 -3.072 6.778 4.008 1.00 0.00 N ATOM 167 CA CYS A 13 -4.475 6.870 4.491 1.00 0.00 C ATOM 168 C CYS A 13 -4.717 8.184 5.239 1.00 0.00 C ATOM 169 O CYS A 13 -5.800 8.733 5.235 1.00 0.00 O ATOM 170 CB CYS A 13 -4.754 5.678 5.421 1.00 0.00 C ATOM 171 SG CYS A 13 -6.455 5.314 5.908 1.00 0.00 S ATOM 0 H CYS A 13 -2.442 7.484 4.389 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.149 6.847 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.354 4.786 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.178 5.833 6.333 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.728 8.724 5.897 1.00 0.00 N TER 179 NH2 A 14