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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.635 K(o=-0.64,f=-4.5!) USER MOD Single : A 10 HIS : no HE2:sc= -0.845 K(o=-0.84,f=-4.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 22:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.166 -7.385 4.384 1.00 0.00 N ATOM 2 CA GLU A 1 3.282 -5.901 4.381 1.00 0.00 C ATOM 3 C GLU A 1 4.287 -5.530 3.282 1.00 0.00 C ATOM 4 O GLU A 1 5.409 -6.001 3.281 1.00 0.00 O ATOM 5 CB GLU A 1 3.789 -5.412 5.765 1.00 0.00 C ATOM 6 CG GLU A 1 3.649 -3.872 5.932 1.00 0.00 C ATOM 7 CD GLU A 1 4.453 -3.096 4.870 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.668 -3.187 4.926 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.806 -2.454 4.058 1.00 0.00 O ATOM 0 H1 GLU A 1 2.491 -7.679 5.118 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.829 -7.709 3.455 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.097 -7.806 4.581 1.00 0.00 H new ATOM 0 HA GLU A 1 2.317 -5.431 4.192 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.228 -5.914 6.553 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.834 -5.695 5.888 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.597 -3.595 5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.990 -3.583 6.926 1.00 0.00 H new ATOM 18 N CYS A 2 3.847 -4.691 2.379 1.00 0.00 N ATOM 19 CA CYS A 2 4.717 -4.237 1.248 1.00 0.00 C ATOM 20 C CYS A 2 4.174 -2.938 0.702 1.00 0.00 C ATOM 21 O CYS A 2 4.823 -1.915 0.594 1.00 0.00 O ATOM 22 CB CYS A 2 4.711 -5.226 0.044 1.00 0.00 C ATOM 23 SG CYS A 2 3.189 -5.481 -0.932 1.00 0.00 S ATOM 0 H CYS A 2 2.907 -4.294 2.376 1.00 0.00 H new ATOM 0 HA CYS A 2 5.726 -4.154 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.486 -4.897 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.017 -6.200 0.425 1.00 0.00 H new ATOM 28 N CYS A 3 2.931 -3.120 0.388 1.00 0.00 N ATOM 29 CA CYS A 3 2.051 -2.103 -0.199 1.00 0.00 C ATOM 30 C CYS A 3 0.971 -1.699 0.806 1.00 0.00 C ATOM 31 O CYS A 3 0.356 -0.659 0.668 1.00 0.00 O ATOM 32 CB CYS A 3 1.584 -2.826 -1.443 1.00 0.00 C ATOM 33 SG CYS A 3 2.834 -3.923 -2.190 1.00 0.00 S ATOM 0 H CYS A 3 2.460 -4.013 0.532 1.00 0.00 H new ATOM 0 HA CYS A 3 2.493 -1.138 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.701 -3.416 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.277 -2.088 -2.184 1.00 0.00 H new ATOM 38 N ASN A 4 0.783 -2.551 1.786 1.00 0.00 N ATOM 39 CA ASN A 4 -0.225 -2.316 2.855 1.00 0.00 C ATOM 40 C ASN A 4 0.486 -2.199 4.229 1.00 0.00 C ATOM 41 O ASN A 4 0.366 -3.074 5.064 1.00 0.00 O ATOM 42 CB ASN A 4 -1.196 -3.504 2.806 1.00 0.00 C ATOM 43 CG ASN A 4 -2.481 -3.197 3.588 1.00 0.00 C ATOM 44 OD1 ASN A 4 -3.518 -2.932 3.017 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.462 -3.220 4.893 1.00 0.00 N ATOM 0 H ASN A 4 1.304 -3.422 1.887 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.772 -1.385 2.708 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.443 -3.734 1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.715 -4.389 3.223 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.312 -3.017 5.419 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.597 -3.441 5.387 1.00 0.00 H new ATOM 52 N PRO A 5 1.215 -1.124 4.432 1.00 0.00 N ATOM 53 CA PRO A 5 1.551 -0.616 5.794 1.00 0.00 C ATOM 54 C PRO A 5 0.309 0.140 6.267 1.00 0.00 C ATOM 55 O PRO A 5 -0.295 -0.145 7.282 1.00 0.00 O ATOM 56 CB PRO A 5 2.748 0.280 5.601 1.00 0.00 C ATOM 57 CG PRO A 5 2.757 0.689 4.114 1.00 0.00 C ATOM 58 CD PRO A 5 1.814 -0.265 3.365 1.00 0.00 C ATOM 0 HA PRO A 5 1.798 -1.375 6.536 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.683 1.158 6.244 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.668 -0.241 5.865 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.428 1.722 3.999 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.766 0.629 3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.045 0.284 2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.356 -0.864 2.633 1.00 0.00 H new ATOM 66 N ALA A 6 0.013 1.102 5.439 1.00 0.00 N ATOM 67 CA ALA A 6 -1.131 2.023 5.602 1.00 0.00 C ATOM 68 C ALA A 6 -1.313 2.711 4.244 1.00 0.00 C ATOM 69 O ALA A 6 -1.574 3.892 4.163 1.00 0.00 O ATOM 70 CB ALA A 6 -0.803 3.044 6.711 1.00 0.00 C ATOM 0 H ALA A 6 0.562 1.292 4.601 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.047 1.509 5.894 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.643 3.727 6.837 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.620 2.518 7.648 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.086 3.610 6.433 1.00 0.00 H new ATOM 76 N CYS A 7 -1.169 1.923 3.203 1.00 0.00 N ATOM 77 CA CYS A 7 -1.300 2.409 1.794 1.00 0.00 C ATOM 78 C CYS A 7 -0.383 3.630 1.611 1.00 0.00 C ATOM 79 O CYS A 7 -0.712 4.588 0.937 1.00 0.00 O ATOM 80 CB CYS A 7 -2.760 2.793 1.533 1.00 0.00 C ATOM 81 SG CYS A 7 -3.213 3.086 -0.193 1.00 0.00 S ATOM 0 H CYS A 7 -0.959 0.928 3.278 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.009 1.631 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.398 2.001 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.984 3.694 2.104 1.00 0.00 H new ATOM 86 N GLY A 8 0.760 3.530 2.242 1.00 0.00 N ATOM 87 CA GLY A 8 1.776 4.624 2.187 1.00 0.00 C ATOM 88 C GLY A 8 1.259 5.785 3.048 1.00 0.00 C ATOM 89 O GLY A 8 1.351 6.933 2.662 1.00 0.00 O ATOM 0 H GLY A 8 1.036 2.723 2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.738 4.271 2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.931 4.950 1.159 1.00 0.00 H new ATOM 93 N ARG A 9 0.728 5.421 4.195 1.00 0.00 N ATOM 94 CA ARG A 9 0.158 6.392 5.185 1.00 0.00 C ATOM 95 C ARG A 9 -0.979 7.186 4.515 1.00 0.00 C ATOM 96 O ARG A 9 -0.827 8.313 4.085 1.00 0.00 O ATOM 97 CB ARG A 9 1.308 7.321 5.674 1.00 0.00 C ATOM 98 CG ARG A 9 0.824 8.322 6.761 1.00 0.00 C ATOM 99 CD ARG A 9 0.260 7.586 8.002 1.00 0.00 C ATOM 100 NE ARG A 9 1.296 6.641 8.531 1.00 0.00 N ATOM 101 CZ ARG A 9 2.311 7.054 9.251 1.00 0.00 C ATOM 102 NH1 ARG A 9 2.458 8.321 9.536 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.166 6.162 9.669 1.00 0.00 N ATOM 0 H ARG A 9 0.665 4.448 4.495 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.263 5.878 6.049 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.119 6.714 6.076 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.713 7.874 4.826 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.653 8.962 7.062 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.056 8.972 6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.018 8.307 8.771 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.645 7.040 7.735 1.00 0.00 H new ATOM 0 HE ARG A 9 1.209 5.646 8.325 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.778 9.002 9.197 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.252 8.629 10.097 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.033 5.179 9.433 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.967 6.448 10.231 1.00 0.00 H new ATOM 117 N HIS A 10 -2.098 6.510 4.471 1.00 0.00 N ATOM 118 CA HIS A 10 -3.367 7.023 3.874 1.00 0.00 C ATOM 119 C HIS A 10 -4.516 6.208 4.477 1.00 0.00 C ATOM 120 O HIS A 10 -5.482 6.750 4.977 1.00 0.00 O ATOM 121 CB HIS A 10 -3.360 6.823 2.345 1.00 0.00 C ATOM 122 CG HIS A 10 -2.351 7.761 1.681 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.131 7.454 1.389 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.483 9.073 1.259 1.00 0.00 C ATOM 125 CE1 HIS A 10 -0.546 8.469 0.837 1.00 0.00 C ATOM 126 NE2 HIS A 10 -1.350 9.498 0.736 1.00 0.00 N ATOM 0 H HIS A 10 -2.185 5.566 4.849 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.478 8.087 4.084 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.111 5.788 2.110 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.356 7.010 1.944 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.694 6.549 1.566 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.384 9.663 1.346 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.480 8.467 0.501 1.00 0.00 H new ATOM 134 N TYR A 11 -4.347 4.911 4.396 1.00 0.00 N ATOM 135 CA TYR A 11 -5.338 3.943 4.916 1.00 0.00 C ATOM 136 C TYR A 11 -4.703 2.546 5.062 1.00 0.00 C ATOM 137 O TYR A 11 -4.246 2.205 6.134 1.00 0.00 O ATOM 138 CB TYR A 11 -6.545 3.919 3.938 1.00 0.00 C ATOM 139 CG TYR A 11 -7.533 2.806 4.330 1.00 0.00 C ATOM 140 CD1 TYR A 11 -8.216 2.852 5.529 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.745 1.735 3.480 1.00 0.00 C ATOM 142 CE1 TYR A 11 -9.095 1.846 5.873 1.00 0.00 C ATOM 143 CE2 TYR A 11 -8.623 0.730 3.826 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.304 0.779 5.024 1.00 0.00 C ATOM 145 OH TYR A 11 -10.182 -0.228 5.369 1.00 0.00 O ATOM 0 H TYR A 11 -3.527 4.477 3.972 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.679 4.242 5.907 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.051 4.884 3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.192 3.758 2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.061 3.682 6.203 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.219 1.686 2.538 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.623 1.894 6.814 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.778 -0.101 3.154 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.208 -0.899 4.655 1.00 0.00 H new ATOM 155 N SER A 12 -4.701 1.803 3.980 1.00 0.00 N ATOM 156 CA SER A 12 -4.136 0.412 3.917 1.00 0.00 C ATOM 157 C SER A 12 -4.607 -0.261 2.612 1.00 0.00 C ATOM 158 O SER A 12 -5.731 -0.716 2.520 1.00 0.00 O ATOM 159 CB SER A 12 -4.618 -0.438 5.138 1.00 0.00 C ATOM 160 OG SER A 12 -6.023 -0.234 5.210 1.00 0.00 O ATOM 0 H SER A 12 -5.088 2.121 3.092 1.00 0.00 H new ATOM 0 HA SER A 12 -3.048 0.472 3.943 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.381 -1.493 5.000 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.127 -0.118 6.057 1.00 0.00 H new ATOM 0 HG SER A 12 -6.357 0.056 4.335 1.00 0.00 H new ATOM 166 N CYS A 13 -3.730 -0.299 1.637 1.00 0.00 N ATOM 167 CA CYS A 13 -4.037 -0.914 0.321 1.00 0.00 C ATOM 168 C CYS A 13 -3.199 -2.176 0.104 1.00 0.00 C ATOM 169 O CYS A 13 -3.684 -3.288 0.156 1.00 0.00 O ATOM 170 CB CYS A 13 -3.751 0.154 -0.728 1.00 0.00 C ATOM 171 SG CYS A 13 -4.653 1.711 -0.533 1.00 0.00 S ATOM 0 H CYS A 13 -2.788 0.085 1.709 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.077 -1.235 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.683 0.371 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.982 -0.257 -1.711 1.00 0.00 H new HETATM 176 N NH2 A 14 -1.929 -2.039 -0.142 1.00 0.00 N TER 179 NH2 A 14