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 Single : A 1 GLU N :NH3+ 158:sc= -1.84! (180deg=-2.62!) USER MOD Single : A 4 ASN :FLIP amide:sc= -1.98! C(o=-3.5!,f=-2!) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.457 F(o=-1.2,f=-0.46) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.129 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.983 4.972 1.209 1.00 0.00 N ATOM 2 CA GLU A 1 -5.799 3.497 1.270 1.00 0.00 C ATOM 3 C GLU A 1 -5.102 3.093 2.584 1.00 0.00 C ATOM 4 O GLU A 1 -3.909 3.247 2.752 1.00 0.00 O ATOM 5 CB GLU A 1 -4.962 3.016 0.030 1.00 0.00 C ATOM 6 CG GLU A 1 -3.647 3.820 -0.213 1.00 0.00 C ATOM 7 CD GLU A 1 -3.929 5.279 -0.619 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.623 5.453 -1.608 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.432 6.144 0.084 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.096 5.267 0.218 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.831 5.239 1.748 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.151 5.443 1.618 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.777 3.016 1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.710 1.964 0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.585 3.084 -0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.041 3.807 0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.063 3.333 -0.994 1.00 0.00 H new ATOM 18 N CYS A 2 -5.901 2.578 3.487 1.00 0.00 N ATOM 19 CA CYS A 2 -5.398 2.133 4.826 1.00 0.00 C ATOM 20 C CYS A 2 -4.919 0.686 4.804 1.00 0.00 C ATOM 21 O CYS A 2 -5.725 -0.172 4.501 1.00 0.00 O ATOM 22 CB CYS A 2 -6.521 2.253 5.851 1.00 0.00 C ATOM 23 SG CYS A 2 -7.316 3.870 5.990 1.00 0.00 S ATOM 0 H CYS A 2 -6.903 2.444 3.349 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.554 2.771 5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.286 1.516 5.606 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.121 1.984 6.829 1.00 0.00 H new ATOM 28 N CYS A 3 -3.654 0.489 5.124 1.00 0.00 N ATOM 29 CA CYS A 3 -2.998 -0.869 5.161 1.00 0.00 C ATOM 30 C CYS A 3 -3.890 -1.970 4.583 1.00 0.00 C ATOM 31 O CYS A 3 -4.360 -2.848 5.279 1.00 0.00 O ATOM 32 CB CYS A 3 -2.633 -1.228 6.624 1.00 0.00 C ATOM 33 SG CYS A 3 -1.271 -0.374 7.453 1.00 0.00 S ATOM 0 H CYS A 3 -3.022 1.250 5.372 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.103 -0.811 4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.527 -1.074 7.228 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.410 -2.295 6.650 1.00 0.00 H new ATOM 38 N ASN A 4 -4.089 -1.856 3.297 1.00 0.00 N ATOM 39 CA ASN A 4 -4.937 -2.831 2.566 1.00 0.00 C ATOM 40 C ASN A 4 -4.168 -3.673 1.528 1.00 0.00 C ATOM 41 O ASN A 4 -3.708 -3.135 0.540 1.00 0.00 O ATOM 42 CB ASN A 4 -6.068 -2.068 1.874 1.00 0.00 C ATOM 43 CG ASN A 4 -5.625 -0.678 1.388 1.00 0.00 C ATOM 44 OD1 ASN A 4 -6.377 0.346 1.677 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -4.604 -0.511 0.752 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.692 -1.116 2.717 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.321 -3.539 3.301 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.428 -2.649 1.025 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.905 -1.959 2.564 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.010 -1.308 0.522 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.340 0.426 0.448 1.00 0.00 H new ATOM 52 N PRO A 5 -4.049 -4.962 1.756 1.00 0.00 N ATOM 53 CA PRO A 5 -4.747 -5.715 2.840 1.00 0.00 C ATOM 54 C PRO A 5 -4.065 -5.528 4.209 1.00 0.00 C ATOM 55 O PRO A 5 -4.709 -5.653 5.232 1.00 0.00 O ATOM 56 CB PRO A 5 -4.735 -7.158 2.380 1.00 0.00 C ATOM 57 CG PRO A 5 -3.564 -7.283 1.382 1.00 0.00 C ATOM 58 CD PRO A 5 -3.181 -5.856 0.935 1.00 0.00 C ATOM 0 HA PRO A 5 -5.763 -5.353 2.996 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.601 -7.834 3.224 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.680 -7.423 1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.714 -7.780 1.849 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.855 -7.889 0.524 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.124 -5.655 1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.359 -5.713 -0.131 1.00 0.00 H new ATOM 66 N ALA A 6 -2.786 -5.235 4.182 1.00 0.00 N ATOM 67 CA ALA A 6 -2.013 -5.031 5.449 1.00 0.00 C ATOM 68 C ALA A 6 -0.695 -4.288 5.158 1.00 0.00 C ATOM 69 O ALA A 6 0.383 -4.788 5.416 1.00 0.00 O ATOM 70 CB ALA A 6 -1.732 -6.410 6.069 1.00 0.00 C ATOM 0 H ALA A 6 -2.240 -5.127 3.327 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.590 -4.423 6.146 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.169 -6.285 6.994 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.676 -6.912 6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.152 -7.012 5.370 1.00 0.00 H new ATOM 76 N CYS A 7 -0.840 -3.101 4.624 1.00 0.00 N ATOM 77 CA CYS A 7 0.331 -2.235 4.271 1.00 0.00 C ATOM 78 C CYS A 7 1.463 -2.990 3.552 1.00 0.00 C ATOM 79 O CYS A 7 2.623 -2.913 3.912 1.00 0.00 O ATOM 80 CB CYS A 7 0.848 -1.547 5.580 1.00 0.00 C ATOM 81 SG CYS A 7 0.017 0.019 5.950 1.00 0.00 S ATOM 0 H CYS A 7 -1.746 -2.684 4.412 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.007 -1.487 3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.710 -2.229 6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.919 -1.368 5.488 1.00 0.00 H new ATOM 86 N GLY A 8 1.050 -3.710 2.535 1.00 0.00 N ATOM 87 CA GLY A 8 1.987 -4.516 1.690 1.00 0.00 C ATOM 88 C GLY A 8 3.079 -3.578 1.207 1.00 0.00 C ATOM 89 O GLY A 8 4.245 -3.755 1.501 1.00 0.00 O ATOM 0 H GLY A 8 0.073 -3.773 2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.413 -5.338 2.265 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.459 -4.958 0.845 1.00 0.00 H new ATOM 93 N ARG A 9 2.634 -2.594 0.474 1.00 0.00 N ATOM 94 CA ARG A 9 3.567 -1.574 -0.084 1.00 0.00 C ATOM 95 C ARG A 9 3.463 -0.353 0.837 1.00 0.00 C ATOM 96 O ARG A 9 3.863 0.734 0.463 1.00 0.00 O ATOM 97 CB ARG A 9 3.125 -1.190 -1.493 1.00 0.00 C ATOM 98 CG ARG A 9 2.788 -2.440 -2.361 1.00 0.00 C ATOM 99 CD ARG A 9 4.028 -3.318 -2.655 1.00 0.00 C ATOM 100 NE ARG A 9 4.397 -4.134 -1.455 1.00 0.00 N ATOM 101 CZ ARG A 9 3.851 -5.307 -1.229 1.00 0.00 C ATOM 102 NH1 ARG A 9 2.952 -5.798 -2.041 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.233 -5.971 -0.174 1.00 0.00 N ATOM 0 H ARG A 9 1.653 -2.452 0.235 1.00 0.00 H new ATOM 0 HA ARG A 9 4.588 -1.952 -0.138 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.250 -0.543 -1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.915 -0.615 -1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.037 -3.041 -1.849 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.347 -2.114 -3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.821 -3.976 -3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.868 -2.685 -2.943 1.00 0.00 H new ATOM 0 HE ARG A 9 5.088 -3.771 -0.798 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.665 -5.269 -2.864 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.538 -6.710 -1.851 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.938 -5.577 0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.827 -6.885 0.028 1.00 0.00 H new ATOM 117 N HIS A 10 2.923 -0.582 2.015 1.00 0.00 N ATOM 118 CA HIS A 10 2.741 0.495 3.027 1.00 0.00 C ATOM 119 C HIS A 10 1.856 1.573 2.390 1.00 0.00 C ATOM 120 O HIS A 10 2.297 2.574 1.858 1.00 0.00 O ATOM 121 CB HIS A 10 4.177 0.995 3.432 1.00 0.00 C ATOM 122 CG HIS A 10 4.158 2.424 3.973 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.414 3.598 3.295 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 3.896 2.792 5.182 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 4.298 4.626 4.111 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 3.978 4.083 5.262 1.00 0.00 N flip ATOM 0 H HIS A 10 2.594 -1.499 2.318 1.00 0.00 H new ATOM 0 HA HIS A 10 2.242 0.171 3.940 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.593 0.328 4.187 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.836 0.945 2.565 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.648 2.129 5.998 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.435 5.673 3.885 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.813 4.614 6.117 1.00 0.00 H new ATOM 134 N TYR A 11 0.586 1.289 2.473 1.00 0.00 N ATOM 135 CA TYR A 11 -0.447 2.189 1.925 1.00 0.00 C ATOM 136 C TYR A 11 -0.661 3.347 2.909 1.00 0.00 C ATOM 137 O TYR A 11 -0.319 3.240 4.071 1.00 0.00 O ATOM 138 CB TYR A 11 -1.714 1.344 1.716 1.00 0.00 C ATOM 139 CG TYR A 11 -1.328 0.052 0.963 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.816 0.113 -0.321 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.474 -1.186 1.552 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.459 -1.036 -0.994 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.118 -2.331 0.878 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.608 -2.268 -0.396 1.00 0.00 C ATOM 145 OH TYR A 11 -0.252 -3.425 -1.058 1.00 0.00 O ATOM 0 H TYR A 11 0.219 0.445 2.912 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.160 2.630 0.970 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.169 1.100 2.676 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.454 1.907 1.147 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.695 1.072 -0.802 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.872 -1.258 2.553 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.060 -0.970 -1.996 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.241 -3.291 1.356 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.426 -4.198 -0.482 1.00 0.00 H new ATOM 155 N SER A 12 -1.225 4.417 2.412 1.00 0.00 N ATOM 156 CA SER A 12 -1.483 5.624 3.265 1.00 0.00 C ATOM 157 C SER A 12 -2.957 5.791 3.646 1.00 0.00 C ATOM 158 O SER A 12 -3.770 6.225 2.854 1.00 0.00 O ATOM 159 CB SER A 12 -0.993 6.868 2.497 1.00 0.00 C ATOM 160 OG SER A 12 0.396 6.634 2.316 1.00 0.00 O ATOM 0 H SER A 12 -1.522 4.510 1.441 1.00 0.00 H new ATOM 0 HA SER A 12 -0.941 5.496 4.202 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.507 6.976 1.542 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.174 7.783 3.062 1.00 0.00 H new ATOM 0 HG SER A 12 0.793 7.385 1.828 1.00 0.00 H new ATOM 166 N CYS A 13 -3.253 5.430 4.870 1.00 0.00 N ATOM 167 CA CYS A 13 -4.638 5.530 5.396 1.00 0.00 C ATOM 168 C CYS A 13 -5.099 6.987 5.520 1.00 0.00 C ATOM 169 O CYS A 13 -6.234 7.325 5.251 1.00 0.00 O ATOM 170 CB CYS A 13 -4.688 4.842 6.767 1.00 0.00 C ATOM 171 SG CYS A 13 -6.301 4.637 7.553 1.00 0.00 S ATOM 0 H CYS A 13 -2.574 5.063 5.536 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.315 5.039 4.696 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.240 3.854 6.662 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.054 5.409 7.449 1.00 0.00 H new HETATM 176 N NH2 A 14 -4.242 7.881 5.927 1.00 0.00 N TER 179 NH2 A 14