USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 86 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 ILE N :NH3+ 152:sc= -0.271 (180deg=-1.4!) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.405 F(o=-1.7,f=-0.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -81:sc= 0.925 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.614 6.204 -3.032 1.00 0.00 N ATOM 2 CA ILE A 1 1.251 5.440 -1.855 1.00 0.00 C ATOM 3 C ILE A 1 0.211 4.391 -2.222 1.00 0.00 C ATOM 4 O ILE A 1 -0.215 4.312 -3.373 1.00 0.00 O ATOM 5 CB ILE A 1 0.715 6.383 -0.781 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.136 7.467 -1.436 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.883 7.029 -0.043 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.266 7.867 -0.492 1.00 0.00 C ATOM 0 H1 ILE A 1 1.916 7.158 -2.747 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.394 5.728 -3.528 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.793 6.275 -3.666 1.00 0.00 H new ATOM 0 HA ILE A 1 2.130 4.929 -1.463 1.00 0.00 H new ATOM 0 HB ILE A 1 0.106 5.820 -0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.480 8.335 -1.671 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.546 7.103 -2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.501 7.703 0.724 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.491 6.255 0.424 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.493 7.592 -0.749 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.874 8.641 -0.960 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.887 6.997 -0.279 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.845 8.249 0.438 1.00 0.00 H new ATOM 22 N CYS A 2 -0.173 3.608 -1.224 1.00 0.00 N ATOM 23 CA CYS A 2 -1.161 2.563 -1.431 1.00 0.00 C ATOM 24 C CYS A 2 -1.730 2.163 -0.068 1.00 0.00 C ATOM 25 O CYS A 2 -1.006 1.657 0.788 1.00 0.00 O ATOM 26 CB CYS A 2 -0.570 1.364 -2.176 1.00 0.00 C ATOM 27 SG CYS A 2 -1.805 0.214 -2.883 1.00 0.00 S ATOM 0 H CYS A 2 0.182 3.677 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.965 2.940 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.066 1.732 -2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.072 0.809 -1.492 1.00 0.00 H new ATOM 32 N CYS A 3 -3.024 2.405 0.092 1.00 0.00 N ATOM 33 CA CYS A 3 -3.698 2.076 1.335 1.00 0.00 C ATOM 34 C CYS A 3 -4.438 0.750 1.146 1.00 0.00 C ATOM 35 O CYS A 3 -5.667 0.721 1.106 1.00 0.00 O ATOM 36 CB CYS A 3 -4.641 3.196 1.781 1.00 0.00 C ATOM 37 SG CYS A 3 -5.121 3.140 3.546 1.00 0.00 S ATOM 0 H CYS A 3 -3.622 2.825 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.962 1.970 2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.164 4.155 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.544 3.155 1.172 1.00 0.00 H new ATOM 42 N ASN A 4 -3.658 -0.314 1.034 1.00 0.00 N ATOM 43 CA ASN A 4 -4.223 -1.640 0.849 1.00 0.00 C ATOM 44 C ASN A 4 -3.171 -2.693 1.207 1.00 0.00 C ATOM 45 O ASN A 4 -1.976 -2.464 1.034 1.00 0.00 O ATOM 46 CB ASN A 4 -4.640 -1.863 -0.606 1.00 0.00 C ATOM 47 CG ASN A 4 -6.099 -1.461 -0.827 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.947 -2.005 0.041 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -6.433 -0.707 -1.725 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.639 -0.285 1.068 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.099 -1.726 1.492 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.995 -1.282 -1.266 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.504 -2.912 -0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.730 -0.324 -2.357 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.415 -0.459 -1.844 1.00 0.00 H new ATOM 56 N PRO A 5 -3.669 -3.853 1.712 1.00 0.00 N ATOM 57 CA PRO A 5 -2.785 -4.942 2.095 1.00 0.00 C ATOM 58 C PRO A 5 -2.245 -5.670 0.863 1.00 0.00 C ATOM 59 O PRO A 5 -1.159 -6.245 0.904 1.00 0.00 O ATOM 60 CB PRO A 5 -3.628 -5.835 2.990 1.00 0.00 C ATOM 61 CG PRO A 5 -5.075 -5.469 2.702 1.00 0.00 C ATOM 62 CD PRO A 5 -5.079 -4.159 1.931 1.00 0.00 C ATOM 0 HA PRO A 5 -1.896 -4.596 2.622 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.442 -6.888 2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.386 -5.674 4.041 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.560 -6.255 2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.635 -5.367 3.631 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.614 -4.257 0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.573 -3.368 2.496 1.00 0.00 H new ATOM 70 N ALA A 6 -3.028 -5.620 -0.205 1.00 0.00 N ATOM 71 CA ALA A 6 -2.642 -6.267 -1.447 1.00 0.00 C ATOM 72 C ALA A 6 -1.403 -5.572 -2.016 1.00 0.00 C ATOM 73 O ALA A 6 -0.779 -6.073 -2.950 1.00 0.00 O ATOM 74 CB ALA A 6 -3.821 -6.247 -2.422 1.00 0.00 C ATOM 0 H ALA A 6 -3.928 -5.141 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.383 -7.311 -1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.531 -6.733 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.665 -6.779 -1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.108 -5.215 -2.625 1.00 0.00 H new ATOM 80 N CYS A 7 -1.084 -4.427 -1.429 1.00 0.00 N ATOM 81 CA CYS A 7 0.068 -3.658 -1.866 1.00 0.00 C ATOM 82 C CYS A 7 1.319 -4.258 -1.220 1.00 0.00 C ATOM 83 O CYS A 7 2.418 -4.136 -1.756 1.00 0.00 O ATOM 84 CB CYS A 7 -0.086 -2.171 -1.537 1.00 0.00 C ATOM 85 SG CYS A 7 -1.622 -1.403 -2.167 1.00 0.00 S ATOM 0 H CYS A 7 -1.604 -4.014 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 7 0.156 -3.716 -2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.052 -2.047 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.768 -1.632 -1.947 1.00 0.00 H new ATOM 90 N GLY A 8 1.109 -4.893 -0.076 1.00 0.00 N ATOM 91 CA GLY A 8 2.205 -5.513 0.649 1.00 0.00 C ATOM 92 C GLY A 8 3.384 -4.546 0.791 1.00 0.00 C ATOM 93 O GLY A 8 3.336 -3.618 1.596 1.00 0.00 O ATOM 0 H GLY A 8 0.195 -4.991 0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.863 -5.823 1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.529 -6.413 0.126 1.00 0.00 H new ATOM 97 N PRO A 9 4.440 -4.805 -0.025 1.00 0.00 N ATOM 98 CA PRO A 9 5.629 -3.970 0.001 1.00 0.00 C ATOM 99 C PRO A 9 5.373 -2.631 -0.696 1.00 0.00 C ATOM 100 O PRO A 9 6.288 -1.824 -0.849 1.00 0.00 O ATOM 101 CB PRO A 9 6.707 -4.797 -0.679 1.00 0.00 C ATOM 102 CG PRO A 9 5.973 -5.867 -1.471 1.00 0.00 C ATOM 103 CD PRO A 9 4.532 -5.896 -0.992 1.00 0.00 C ATOM 0 HA PRO A 9 5.932 -3.701 1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.320 -4.178 -1.334 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.377 -5.245 0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.016 -5.649 -2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.443 -6.840 -1.325 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.837 -5.752 -1.819 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.287 -6.854 -0.533 1.00 0.00 H new ATOM 111 N LYS A 10 4.126 -2.439 -1.098 1.00 0.00 N ATOM 112 CA LYS A 10 3.739 -1.213 -1.775 1.00 0.00 C ATOM 113 C LYS A 10 2.743 -0.446 -0.903 1.00 0.00 C ATOM 114 O LYS A 10 2.253 0.612 -1.295 1.00 0.00 O ATOM 115 CB LYS A 10 3.219 -1.518 -3.181 1.00 0.00 C ATOM 116 CG LYS A 10 2.972 -0.228 -3.965 1.00 0.00 C ATOM 117 CD LYS A 10 1.558 -0.204 -4.551 1.00 0.00 C ATOM 118 CE LYS A 10 1.579 -0.517 -6.048 1.00 0.00 C ATOM 119 NZ LYS A 10 0.229 -0.348 -6.631 1.00 0.00 N ATOM 0 H LYS A 10 3.370 -3.112 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 10 4.605 -0.566 -1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.940 -2.139 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.294 -2.090 -3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.113 0.632 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.704 -0.141 -4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.933 -0.931 -4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.109 0.776 -4.387 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.285 0.142 -6.554 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.925 -1.538 -6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.260 -0.564 -7.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.436 -0.994 -6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.087 0.633 -6.495 1.00 0.00 H new ATOM 133 N TYR A 11 2.472 -1.010 0.265 1.00 0.00 N ATOM 134 CA TYR A 11 1.542 -0.393 1.197 1.00 0.00 C ATOM 135 C TYR A 11 2.152 0.859 1.831 1.00 0.00 C ATOM 136 O TYR A 11 3.187 0.783 2.491 1.00 0.00 O ATOM 137 CB TYR A 11 1.289 -1.433 2.289 1.00 0.00 C ATOM 138 CG TYR A 11 0.422 -0.924 3.444 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.748 -0.243 3.178 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.811 -1.146 4.748 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.564 0.237 4.264 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.005 -0.667 5.834 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.152 0.001 5.539 1.00 0.00 C ATOM 144 OH TYR A 11 -1.921 0.453 6.565 1.00 0.00 O ATOM 0 H TYR A 11 2.880 -1.887 0.588 1.00 0.00 H new ATOM 0 HA TYR A 11 0.627 -0.093 0.686 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.808 -2.303 1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.247 -1.767 2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.052 -0.070 2.156 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.727 -1.679 4.955 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.482 0.772 4.070 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.288 -0.835 6.860 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.746 1.406 6.710 1.00 0.00 H new ATOM 154 N SER A 12 1.483 1.981 1.610 1.00 0.00 N ATOM 155 CA SER A 12 1.947 3.247 2.152 1.00 0.00 C ATOM 156 C SER A 12 0.752 4.098 2.586 1.00 0.00 C ATOM 157 O SER A 12 0.391 5.060 1.910 1.00 0.00 O ATOM 158 CB SER A 12 2.795 4.006 1.129 1.00 0.00 C ATOM 159 OG SER A 12 4.111 4.261 1.613 1.00 0.00 O ATOM 0 H SER A 12 0.624 2.040 1.063 1.00 0.00 H new ATOM 0 HA SER A 12 2.573 3.040 3.020 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.853 3.429 0.206 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.309 4.950 0.884 1.00 0.00 H new ATOM 0 HG SER A 12 4.622 4.745 0.931 1.00 0.00 H new ATOM 165 N CYS A 13 0.171 3.714 3.713 1.00 0.00 N ATOM 166 CA CYS A 13 -0.976 4.429 4.246 1.00 0.00 C ATOM 167 C CYS A 13 -0.942 4.321 5.773 1.00 0.00 C ATOM 168 O CYS A 13 -1.112 5.319 6.472 1.00 0.00 O ATOM 169 CB CYS A 13 -2.290 3.903 3.666 1.00 0.00 C ATOM 170 SG CYS A 13 -3.799 4.609 4.423 1.00 0.00 S ATOM 0 H CYS A 13 0.473 2.916 4.272 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.921 5.478 3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.307 4.109 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.315 2.820 3.783 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.722 3.102 6.242 1.00 0.00 N TER 178 NH2 A 14