USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 hydrogens (0 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.03) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.576 0.715 -1.397 1.00 0.00 N ATOM 22 CA GLU A 2 -13.498 1.117 -2.339 1.00 0.00 C ATOM 23 C GLU A 2 -12.286 1.910 -1.765 1.00 0.00 C ATOM 24 O GLU A 2 -11.153 1.683 -2.203 1.00 0.00 O ATOM 25 CB GLU A 2 -14.166 1.882 -3.522 1.00 0.00 C ATOM 26 CG GLU A 2 -15.052 1.044 -4.480 1.00 0.00 C ATOM 27 CD GLU A 2 -14.294 -0.025 -5.278 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.298 -1.220 -4.983 1.00 0.00 O ATOM 29 OE2 GLU A 2 -13.619 0.506 -6.347 1.00 0.00 O ATOM 0 HA GLU A 2 -13.020 0.188 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.777 2.684 -3.107 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.379 2.353 -4.111 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.835 0.558 -3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.547 1.718 -5.179 1.00 0.00 H new ATOM 37 N VAL A 3 -12.523 2.822 -0.803 1.00 0.00 N ATOM 38 CA VAL A 3 -11.460 3.618 -0.130 1.00 0.00 C ATOM 39 C VAL A 3 -10.579 2.694 0.770 1.00 0.00 C ATOM 40 O VAL A 3 -9.362 2.660 0.582 1.00 0.00 O ATOM 41 CB VAL A 3 -12.085 4.842 0.631 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.020 5.724 1.316 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.956 5.765 -0.255 1.00 0.00 C ATOM 0 H VAL A 3 -13.461 3.034 -0.463 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.789 4.043 -0.876 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.724 4.369 1.377 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.508 6.554 1.826 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.466 5.128 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.333 6.114 0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.348 6.584 0.348 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.350 6.169 -1.065 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.784 5.193 -0.673 1.00 0.00 H new ATOM 53 N SER A 4 -11.200 1.941 1.700 1.00 0.00 N ATOM 54 CA SER A 4 -10.481 0.984 2.594 1.00 0.00 C ATOM 55 C SER A 4 -9.590 -0.079 1.868 1.00 0.00 C ATOM 56 O SER A 4 -8.423 -0.239 2.237 1.00 0.00 O ATOM 57 CB SER A 4 -11.479 0.329 3.580 1.00 0.00 C ATOM 58 OG SER A 4 -12.428 -0.509 2.926 1.00 0.00 O ATOM 0 H SER A 4 -12.207 1.971 1.859 1.00 0.00 H new ATOM 0 HA SER A 4 -9.758 1.584 3.147 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.926 -0.258 4.313 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.007 1.109 4.129 1.00 0.00 H new ATOM 0 HG SER A 4 -13.033 -0.899 3.591 1.00 0.00 H new ATOM 64 N GLU A 5 -10.128 -0.752 0.825 1.00 0.00 N ATOM 65 CA GLU A 5 -9.375 -1.759 0.018 1.00 0.00 C ATOM 66 C GLU A 5 -8.120 -1.211 -0.734 1.00 0.00 C ATOM 67 O GLU A 5 -7.057 -1.833 -0.657 1.00 0.00 O ATOM 68 CB GLU A 5 -10.332 -2.568 -0.911 1.00 0.00 C ATOM 69 CG GLU A 5 -11.072 -1.799 -2.027 1.00 0.00 C ATOM 70 CD GLU A 5 -12.204 -2.603 -2.670 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.345 -2.652 -2.213 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.799 -3.252 -3.809 1.00 0.00 O ATOM 0 H GLU A 5 -11.090 -0.619 0.515 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.948 -2.447 0.748 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.751 -3.362 -1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.081 -3.049 -0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.480 -0.877 -1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.356 -1.513 -2.798 1.00 0.00 H new ATOM 80 N ARG A 6 -8.240 -0.057 -1.424 1.00 0.00 N ATOM 81 CA ARG A 6 -7.105 0.589 -2.145 1.00 0.00 C ATOM 82 C ARG A 6 -5.997 1.175 -1.214 1.00 0.00 C ATOM 83 O ARG A 6 -4.820 1.013 -1.545 1.00 0.00 O ATOM 84 CB ARG A 6 -7.693 1.639 -3.135 1.00 0.00 C ATOM 85 CG ARG A 6 -6.708 2.156 -4.210 1.00 0.00 C ATOM 86 CD ARG A 6 -7.321 3.246 -5.114 1.00 0.00 C ATOM 87 NE ARG A 6 -6.339 3.714 -6.121 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.585 4.662 -7.047 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.749 5.298 -7.169 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.614 4.980 -7.883 1.00 0.00 N ATOM 0 H ARG A 6 -9.118 0.456 -1.501 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.569 -0.181 -2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.555 1.199 -3.637 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.059 2.490 -2.561 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.820 2.555 -3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.382 1.320 -4.828 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.204 2.852 -5.617 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.651 4.087 -4.504 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.412 3.289 -6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.520 5.076 -6.539 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.870 6.007 -7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.710 4.512 -7.816 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.768 5.693 -8.596 1.00 0.00 H new ATOM 103 N VAL A 7 -6.337 1.832 -0.077 1.00 0.00 N ATOM 104 CA VAL A 7 -5.337 2.377 0.899 1.00 0.00 C ATOM 105 C VAL A 7 -4.403 1.232 1.446 1.00 0.00 C ATOM 106 O VAL A 7 -3.185 1.423 1.487 1.00 0.00 O ATOM 107 CB VAL A 7 -6.079 3.212 2.005 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.173 3.647 3.180 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.739 4.499 1.446 1.00 0.00 C ATOM 0 H VAL A 7 -7.305 2.003 0.196 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.659 3.071 0.402 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.836 2.517 2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.760 4.218 3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.760 2.764 3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.359 4.266 2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.236 5.034 2.255 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.974 5.138 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.472 4.231 0.685 1.00 0.00 H new ATOM 119 N HIS A 8 -4.976 0.065 1.830 1.00 0.00 N ATOM 120 CA HIS A 8 -4.239 -1.126 2.313 1.00 0.00 C ATOM 121 C HIS A 8 -3.162 -1.641 1.308 1.00 0.00 C ATOM 122 O HIS A 8 -2.004 -1.823 1.693 1.00 0.00 O ATOM 123 CB HIS A 8 -5.292 -2.236 2.592 1.00 0.00 C ATOM 124 CG HIS A 8 -4.828 -3.210 3.663 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.502 -3.477 4.853 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.676 -3.992 3.553 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.654 -4.431 5.364 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.538 -4.804 4.663 1.00 0.00 N ATOM 0 H HIS A 8 -5.986 -0.076 1.812 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.688 -0.853 3.213 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.229 -1.775 2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.496 -2.781 1.671 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.990 -3.966 2.719 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.868 -4.887 6.319 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.814 -5.485 4.894 1.00 0.00 H new ATOM 136 N VAL A 9 -3.560 -1.849 0.030 1.00 0.00 N ATOM 137 CA VAL A 9 -2.649 -2.324 -1.045 1.00 0.00 C ATOM 138 C VAL A 9 -1.535 -1.288 -1.442 1.00 0.00 C ATOM 139 O VAL A 9 -0.427 -1.711 -1.785 1.00 0.00 O ATOM 140 CB VAL A 9 -3.448 -2.913 -2.260 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.478 -4.005 -1.883 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.130 -1.901 -3.206 1.00 0.00 C ATOM 0 H VAL A 9 -4.517 -1.694 -0.286 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.080 -3.154 -0.626 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.625 -3.361 -2.818 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.983 -4.355 -2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.965 -4.840 -1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.212 -3.590 -1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.647 -2.438 -4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.849 -1.305 -2.644 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.376 -1.245 -3.641 1.00 0.00 H new ATOM 152 N TYR A 10 -1.816 0.038 -1.391 1.00 0.00 N ATOM 153 CA TYR A 10 -0.824 1.108 -1.693 1.00 0.00 C ATOM 154 C TYR A 10 0.302 1.209 -0.609 1.00 0.00 C ATOM 155 O TYR A 10 1.465 1.352 -0.988 1.00 0.00 O ATOM 156 CB TYR A 10 -1.576 2.462 -1.899 1.00 0.00 C ATOM 157 CG TYR A 10 -0.726 3.561 -2.567 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.648 3.645 -3.962 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.007 4.474 -1.786 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.139 4.624 -4.565 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.783 5.449 -2.390 1.00 0.00 C ATOM 162 CZ TYR A 10 0.854 5.525 -3.780 1.00 0.00 C ATOM 163 OH TYR A 10 1.632 6.487 -4.375 1.00 0.00 O ATOM 0 H TYR A 10 -2.736 0.399 -1.140 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.306 0.850 -2.617 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.462 2.284 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.922 2.824 -0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.201 2.948 -4.574 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.065 4.422 -0.709 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.195 4.684 -5.642 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.340 6.146 -1.782 1.00 0.00 H new ATOM 0 HH TYR A 10 2.062 7.033 -3.684 1.00 0.00 H new ATOM 173 N HIS A 11 -0.029 1.150 0.703 1.00 0.00 N ATOM 174 CA HIS A 11 0.969 1.188 1.813 1.00 0.00 C ATOM 175 C HIS A 11 1.947 -0.028 1.845 1.00 0.00 C ATOM 176 O HIS A 11 3.125 0.178 2.154 1.00 0.00 O ATOM 177 CB HIS A 11 0.239 1.385 3.169 1.00 0.00 C ATOM 178 CG HIS A 11 -0.085 2.846 3.490 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.499 3.555 4.538 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.034 3.644 2.825 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.174 4.745 4.398 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.103 4.896 3.405 1.00 0.00 N ATOM 0 H HIS A 11 -0.993 1.075 1.028 1.00 0.00 H new ATOM 0 HA HIS A 11 1.616 2.044 1.623 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.688 0.811 3.159 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.859 0.976 3.967 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.625 3.323 1.980 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.031 5.563 5.073 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.680 5.701 3.163 1.00 0.00 H new ATOM 190 N ILE A 12 1.488 -1.268 1.546 1.00 0.00 N ATOM 191 CA ILE A 12 2.364 -2.486 1.493 1.00 0.00 C ATOM 192 C ILE A 12 3.427 -2.302 0.345 1.00 0.00 C ATOM 193 O ILE A 12 4.618 -2.499 0.598 1.00 0.00 O ATOM 194 CB ILE A 12 1.514 -3.809 1.403 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.611 -4.026 2.658 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.396 -5.069 1.185 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.456 -5.126 2.529 1.00 0.00 C ATOM 0 H ILE A 12 0.509 -1.461 1.335 1.00 0.00 H new ATOM 0 HA ILE A 12 2.920 -2.595 2.424 1.00 0.00 H new ATOM 0 HB ILE A 12 0.874 -3.676 0.531 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.252 -4.264 3.507 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.111 -3.086 2.890 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.761 -5.953 1.130 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.955 -4.966 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.093 -5.174 2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.025 -5.191 3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.129 -4.885 1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.029 -6.082 2.333 1.00 0.00 H new ATOM 209 N LEU A 13 2.997 -1.916 -0.881 1.00 0.00 N ATOM 210 CA LEU A 13 3.904 -1.655 -2.033 1.00 0.00 C ATOM 211 C LEU A 13 4.884 -0.459 -1.781 1.00 0.00 C ATOM 212 O LEU A 13 6.071 -0.617 -2.077 1.00 0.00 O ATOM 213 CB LEU A 13 3.067 -1.421 -3.332 1.00 0.00 C ATOM 214 CG LEU A 13 2.271 -2.640 -3.884 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.271 -2.193 -4.968 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.186 -3.752 -4.437 1.00 0.00 C ATOM 0 H LEU A 13 2.011 -1.776 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 13 4.527 -2.541 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.361 -0.613 -3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.743 -1.075 -4.114 1.00 0.00 H new ATOM 0 HG LEU A 13 1.727 -3.061 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.726 -3.060 -5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.568 -1.478 -4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.811 -1.724 -5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.575 -4.575 -4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.791 -3.354 -5.252 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.839 -4.114 -3.643 1.00 0.00 H new ATOM 228 N LYS A 14 4.424 0.688 -1.211 1.00 0.00 N ATOM 229 CA LYS A 14 5.291 1.862 -0.891 1.00 0.00 C ATOM 230 C LYS A 14 6.461 1.547 0.092 1.00 0.00 C ATOM 231 O LYS A 14 7.600 1.921 -0.190 1.00 0.00 O ATOM 232 CB LYS A 14 4.381 3.032 -0.407 1.00 0.00 C ATOM 233 CG LYS A 14 4.989 4.458 -0.443 1.00 0.00 C ATOM 234 CD LYS A 14 5.889 4.843 0.751 1.00 0.00 C ATOM 235 CE LYS A 14 6.418 6.285 0.654 1.00 0.00 C ATOM 236 NZ LYS A 14 7.279 6.623 1.802 1.00 0.00 N ATOM 0 H LYS A 14 3.445 0.827 -0.960 1.00 0.00 H new ATOM 0 HA LYS A 14 5.810 2.160 -1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.478 3.033 -1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.073 2.821 0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.572 4.560 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.173 5.178 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.326 4.728 1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.732 4.154 0.803 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.980 6.406 -0.272 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.579 6.979 0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.618 7.601 1.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.734 6.531 2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.092 5.975 1.828 1.00 0.00 H new ATOM 249 N HIS A 15 6.173 0.859 1.216 1.00 0.00 N ATOM 250 CA HIS A 15 7.193 0.445 2.225 1.00 0.00 C ATOM 251 C HIS A 15 8.318 -0.500 1.681 1.00 0.00 C ATOM 252 O HIS A 15 9.477 -0.338 2.073 1.00 0.00 O ATOM 253 CB HIS A 15 6.445 -0.146 3.453 1.00 0.00 C ATOM 254 CG HIS A 15 7.341 -0.509 4.639 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.637 0.348 5.694 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.964 -1.757 4.817 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.434 -0.494 6.433 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.689 -1.766 5.992 1.00 0.00 N ATOM 0 H HIS A 15 5.225 0.570 1.458 1.00 0.00 H new ATOM 0 HA HIS A 15 7.754 1.333 2.518 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.699 0.575 3.787 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.906 -1.039 3.137 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.887 -2.589 4.133 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.861 -0.152 7.364 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.252 -2.506 6.411 1.00 0.00 H new