USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 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 CYS N :NH3+ -148:sc= 0.152 (180deg=0.00702) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.315 15.714 -10.549 1.00 0.00 N ATOM 2 CA CYS A 1 5.571 17.169 -10.479 1.00 0.00 C ATOM 3 C CYS A 1 6.199 17.715 -11.789 1.00 0.00 C ATOM 4 O CYS A 1 6.993 17.044 -12.459 1.00 0.00 O ATOM 5 CB CYS A 1 6.439 17.494 -9.247 1.00 0.00 C ATOM 6 SG CYS A 1 8.062 16.711 -9.347 1.00 0.00 S ATOM 0 H1 CYS A 1 4.475 15.482 -9.981 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.152 15.437 -11.538 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.138 15.198 -10.177 1.00 0.00 H new ATOM 0 HA CYS A 1 4.613 17.677 -10.368 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.561 18.574 -9.163 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.929 17.159 -8.344 1.00 0.00 H new ATOM 13 N ALA A 2 5.851 18.972 -12.119 1.00 0.00 N ATOM 14 CA ALA A 2 6.373 19.676 -13.323 1.00 0.00 C ATOM 15 C ALA A 2 7.866 20.118 -13.241 1.00 0.00 C ATOM 16 O ALA A 2 8.624 19.829 -14.172 1.00 0.00 O ATOM 17 CB ALA A 2 5.447 20.866 -13.644 1.00 0.00 C ATOM 0 H ALA A 2 5.203 19.534 -11.566 1.00 0.00 H new ATOM 0 HA ALA A 2 6.365 18.950 -14.136 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.819 21.390 -14.524 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.439 20.500 -13.839 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.427 21.551 -12.796 1.00 0.00 H new ATOM 23 N ASN A 3 8.288 20.797 -12.152 1.00 0.00 N ATOM 24 CA ASN A 3 9.696 21.257 -11.971 1.00 0.00 C ATOM 25 C ASN A 3 10.667 20.086 -11.576 1.00 0.00 C ATOM 26 O ASN A 3 10.227 19.166 -10.875 1.00 0.00 O ATOM 27 CB ASN A 3 9.757 22.382 -10.897 1.00 0.00 C ATOM 28 CG ASN A 3 9.103 23.720 -11.298 1.00 0.00 C ATOM 29 OD1 ASN A 3 7.933 23.972 -11.008 1.00 0.00 O ATOM 30 ND2 ASN A 3 9.835 24.598 -11.969 1.00 0.00 N ATOM 0 H ASN A 3 7.674 21.043 -11.376 1.00 0.00 H new ATOM 0 HA ASN A 3 10.032 21.645 -12.933 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.275 22.020 -9.989 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.802 22.568 -10.650 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.430 25.491 -12.250 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.803 24.381 -12.205 1.00 0.00 H new ATOM 37 N PRO A 4 11.978 20.072 -11.969 1.00 0.00 N ATOM 38 CA PRO A 4 12.911 18.948 -11.665 1.00 0.00 C ATOM 39 C PRO A 4 13.303 18.729 -10.169 1.00 0.00 C ATOM 40 O PRO A 4 13.308 17.576 -9.728 1.00 0.00 O ATOM 41 CB PRO A 4 14.112 19.242 -12.588 1.00 0.00 C ATOM 42 CG PRO A 4 14.085 20.754 -12.822 1.00 0.00 C ATOM 43 CD PRO A 4 12.599 21.112 -12.815 1.00 0.00 C ATOM 0 HA PRO A 4 12.429 17.988 -11.851 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.049 18.933 -12.124 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.027 18.697 -13.528 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.626 21.287 -12.040 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.553 21.018 -13.770 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.432 22.109 -12.407 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.183 21.106 -13.823 1.00 0.00 H new ATOM 51 N ALA A 5 13.614 19.797 -9.403 1.00 0.00 N ATOM 52 CA ALA A 5 13.935 19.693 -7.957 1.00 0.00 C ATOM 53 C ALA A 5 12.637 19.819 -7.100 1.00 0.00 C ATOM 54 O ALA A 5 12.302 20.906 -6.614 1.00 0.00 O ATOM 55 CB ALA A 5 14.988 20.769 -7.622 1.00 0.00 C ATOM 0 H ALA A 5 13.650 20.751 -9.763 1.00 0.00 H new ATOM 0 HA ALA A 5 14.356 18.716 -7.718 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.241 20.713 -6.563 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.884 20.599 -8.219 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.584 21.756 -7.847 1.00 0.00 H new ATOM 61 N CYS A 6 11.902 18.699 -6.928 1.00 0.00 N ATOM 62 CA CYS A 6 10.602 18.684 -6.205 1.00 0.00 C ATOM 63 C CYS A 6 10.771 18.538 -4.663 1.00 0.00 C ATOM 64 O CYS A 6 10.425 19.477 -3.938 1.00 0.00 O ATOM 65 CB CYS A 6 9.679 17.612 -6.827 1.00 0.00 C ATOM 66 SG CYS A 6 9.436 17.947 -8.583 1.00 0.00 S ATOM 0 H CYS A 6 12.186 17.785 -7.281 1.00 0.00 H new ATOM 0 HA CYS A 6 10.121 19.654 -6.331 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.117 16.623 -6.695 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.718 17.606 -6.313 1.00 0.00 H new ATOM 71 N GLY A 7 11.292 17.398 -4.167 1.00 0.00 N ATOM 72 CA GLY A 7 11.482 17.177 -2.719 1.00 0.00 C ATOM 73 C GLY A 7 12.182 15.840 -2.375 1.00 0.00 C ATOM 74 O GLY A 7 12.548 15.045 -3.249 1.00 0.00 O ATOM 0 H GLY A 7 11.589 16.615 -4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.069 17.999 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.510 17.204 -2.227 1.00 0.00 H new ATOM 78 N ARG A 8 12.358 15.606 -1.061 1.00 0.00 N ATOM 79 CA ARG A 8 13.021 14.384 -0.532 1.00 0.00 C ATOM 80 C ARG A 8 11.929 13.325 -0.203 1.00 0.00 C ATOM 81 O ARG A 8 11.193 13.459 0.781 1.00 0.00 O ATOM 82 CB ARG A 8 13.890 14.779 0.694 1.00 0.00 C ATOM 83 CG ARG A 8 14.795 13.649 1.234 1.00 0.00 C ATOM 84 CD ARG A 8 15.657 14.096 2.428 1.00 0.00 C ATOM 85 NE ARG A 8 16.508 12.982 2.914 1.00 0.00 N ATOM 86 CZ ARG A 8 17.366 13.074 3.949 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.555 14.183 4.664 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.062 12.001 4.275 1.00 0.00 N ATOM 0 H ARG A 8 12.049 16.251 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 8 13.690 13.934 -1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.516 15.628 0.420 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.232 15.114 1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.174 12.805 1.535 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.446 13.297 0.434 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.285 14.937 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.014 14.446 3.235 1.00 0.00 H new ATOM 0 HE ARG A 8 16.439 12.086 2.432 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.033 15.030 4.439 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.221 14.184 5.436 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.942 11.136 3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.720 12.037 5.053 1.00 0.00 H new ATOM 102 N HIS A 9 11.838 12.288 -1.055 1.00 0.00 N ATOM 103 CA HIS A 9 10.826 11.206 -0.922 1.00 0.00 C ATOM 104 C HIS A 9 11.512 9.832 -1.186 1.00 0.00 C ATOM 105 O HIS A 9 11.749 9.091 -0.227 1.00 0.00 O ATOM 106 CB HIS A 9 9.584 11.529 -1.806 1.00 0.00 C ATOM 107 CG HIS A 9 8.385 10.599 -1.596 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.060 9.536 -2.428 1.00 0.00 N ATOM 109 CD2 HIS A 9 7.457 10.685 -0.539 1.00 0.00 C ATOM 110 CE1 HIS A 9 6.947 9.060 -1.785 1.00 0.00 C ATOM 111 NE2 HIS A 9 6.508 9.683 -0.647 1.00 0.00 N ATOM 0 H HIS A 9 12.459 12.170 -1.856 1.00 0.00 H new ATOM 0 HA HIS A 9 10.429 11.141 0.091 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.270 12.554 -1.606 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.881 11.485 -2.854 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.483 11.428 0.245 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.420 8.200 -2.173 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.709 9.470 -0.049 1.00 0.00 H new ATOM 120 N TYR A 10 11.827 9.497 -2.456 1.00 0.00 N ATOM 121 CA TYR A 10 12.446 8.199 -2.827 1.00 0.00 C ATOM 122 C TYR A 10 14.000 8.301 -2.786 1.00 0.00 C ATOM 123 O TYR A 10 14.597 9.184 -3.413 1.00 0.00 O ATOM 124 CB TYR A 10 11.909 7.778 -4.227 1.00 0.00 C ATOM 125 CG TYR A 10 12.420 6.417 -4.739 1.00 0.00 C ATOM 126 CD1 TYR A 10 11.944 5.223 -4.184 1.00 0.00 C ATOM 127 CD2 TYR A 10 13.425 6.367 -5.713 1.00 0.00 C ATOM 128 CE1 TYR A 10 12.473 4.000 -4.590 1.00 0.00 C ATOM 129 CE2 TYR A 10 13.951 5.142 -6.118 1.00 0.00 C ATOM 130 CZ TYR A 10 13.478 3.960 -5.555 1.00 0.00 C ATOM 131 OH TYR A 10 14.014 2.757 -5.938 1.00 0.00 O ATOM 0 H TYR A 10 11.662 10.113 -3.252 1.00 0.00 H new ATOM 0 HA TYR A 10 12.174 7.426 -2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.820 7.749 -4.188 1.00 0.00 H new ATOM 0 HB3 TYR A 10 12.182 8.547 -4.950 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.163 5.250 -3.438 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.794 7.282 -6.152 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.104 3.082 -4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.726 5.109 -6.869 1.00 0.00 H new ATOM 0 HH TYR A 10 14.702 2.908 -6.620 1.00 0.00 H new ATOM 141 N SER A 11 14.628 7.329 -2.101 1.00 0.00 N ATOM 142 CA SER A 11 16.096 7.115 -2.155 1.00 0.00 C ATOM 143 C SER A 11 16.414 6.057 -3.248 1.00 0.00 C ATOM 144 O SER A 11 16.024 4.890 -3.166 1.00 0.00 O ATOM 145 CB SER A 11 16.590 6.682 -0.756 1.00 0.00 C ATOM 146 OG SER A 11 18.008 6.571 -0.733 1.00 0.00 O ATOM 0 H SER A 11 14.140 6.669 -1.495 1.00 0.00 H new ATOM 0 HA SER A 11 16.618 8.033 -2.423 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.265 7.408 -0.010 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.141 5.726 -0.487 1.00 0.00 H new ATOM 0 HG SER A 11 18.300 6.298 0.162 1.00 0.00 H new HETATM 152 N NH2 A 12 17.124 6.442 -4.300 1.00 0.00 N TER 155 NH2 A 12