USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 6 HIS : no HD1:sc=-0.00583 X(o=-0.0058,f=-0.039) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.136 1.628 -8.851 1.00 1.00 N ATOM 26 CA GLU A 3 -3.051 0.331 -8.201 1.00 1.00 C ATOM 27 C GLU A 3 -1.773 0.240 -7.365 1.00 1.00 C ATOM 28 O GLU A 3 -1.743 -0.445 -6.344 1.00 1.00 O ATOM 29 CB GLU A 3 -3.118 -0.802 -9.227 1.00 1.00 C ATOM 30 CG GLU A 3 -4.336 -0.644 -10.139 1.00 1.00 C ATOM 31 CD GLU A 3 -5.601 -0.374 -9.322 1.00 1.00 C ATOM 32 OE1 GLU A 3 -5.995 -1.288 -8.566 1.00 1.00 O ATOM 33 OE2 GLU A 3 -6.146 0.741 -9.471 1.00 1.00 O ATOM 0 HA GLU A 3 -3.906 0.223 -7.534 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -2.208 -0.808 -9.827 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -3.167 -1.761 -8.712 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -4.168 0.176 -10.837 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -4.469 -1.548 -10.734 1.00 1.00 H new ATOM 40 N PHE A 4 -0.748 0.939 -7.830 1.00 1.00 N ATOM 41 CA PHE A 4 0.500 1.019 -7.092 1.00 1.00 C ATOM 42 C PHE A 4 0.279 1.625 -5.704 1.00 1.00 C ATOM 43 O PHE A 4 0.780 1.104 -4.709 1.00 1.00 O ATOM 44 CB PHE A 4 1.435 1.930 -7.890 1.00 1.00 C ATOM 45 CG PHE A 4 2.689 2.358 -7.125 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.781 1.547 -7.102 1.00 1.00 C ATOM 47 CD2 PHE A 4 2.713 3.549 -6.469 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.945 1.945 -6.392 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.877 3.947 -5.760 1.00 1.00 C ATOM 50 CZ PHE A 4 4.968 3.136 -5.736 1.00 1.00 C ATOM 0 H PHE A 4 -0.757 1.455 -8.710 1.00 1.00 H new ATOM 0 HA PHE A 4 0.919 0.021 -6.961 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.736 1.415 -8.802 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.885 2.821 -8.194 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.763 0.601 -7.623 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.846 4.193 -6.487 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.812 1.302 -6.373 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.896 4.893 -5.240 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.853 3.438 -5.196 1.00 1.00 H new ATOM 60 N ARG A 5 -0.472 2.717 -5.683 1.00 1.00 N ATOM 61 CA ARG A 5 -0.720 3.430 -4.442 1.00 1.00 C ATOM 62 C ARG A 5 -1.618 2.599 -3.523 1.00 1.00 C ATOM 63 O ARG A 5 -1.462 2.630 -2.304 1.00 1.00 O ATOM 64 CB ARG A 5 -1.386 4.782 -4.708 1.00 1.00 C ATOM 65 CG ARG A 5 -0.397 5.765 -5.340 1.00 1.00 C ATOM 66 CD ARG A 5 -1.053 7.127 -5.573 1.00 1.00 C ATOM 67 NE ARG A 5 -0.030 8.118 -5.976 1.00 1.00 N ATOM 68 CZ ARG A 5 0.371 8.313 -7.240 1.00 1.00 C ATOM 69 NH1 ARG A 5 -0.086 7.518 -8.217 1.00 1.00 N ATOM 70 NH2 ARG A 5 1.228 9.302 -7.526 1.00 1.00 N ATOM 0 H ARG A 5 -0.916 3.125 -6.506 1.00 1.00 H new ATOM 0 HA ARG A 5 0.242 3.600 -3.959 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -2.242 4.646 -5.369 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -1.767 5.194 -3.774 1.00 1.00 H new ATOM 0 HG2 ARG A 5 0.471 5.881 -4.691 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -0.035 5.365 -6.287 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -1.816 7.045 -6.347 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -1.555 7.459 -4.664 1.00 1.00 H new ATOM 0 HE ARG A 5 0.397 8.688 -5.246 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -0.739 6.765 -7.999 1.00 1.00 H new ATOM 0 HH12 ARG A 5 0.219 7.666 -9.179 1.00 1.00 H new ATOM 0 HH21 ARG A 5 1.576 9.907 -6.782 1.00 1.00 H new ATOM 0 HH22 ARG A 5 1.533 9.450 -8.488 1.00 1.00 H new ATOM 84 N HIS A 6 -2.539 1.877 -4.144 1.00 1.00 N ATOM 85 CA HIS A 6 -3.429 1.000 -3.401 1.00 1.00 C ATOM 86 C HIS A 6 -2.613 -0.098 -2.717 1.00 1.00 C ATOM 87 O HIS A 6 -2.805 -0.373 -1.533 1.00 1.00 O ATOM 88 CB HIS A 6 -4.527 0.445 -4.309 1.00 1.00 C ATOM 89 CG HIS A 6 -5.369 1.507 -4.976 1.00 1.00 C ATOM 90 ND1 HIS A 6 -5.579 2.756 -4.419 1.00 1.00 N ATOM 91 CD2 HIS A 6 -6.049 1.493 -6.158 1.00 1.00 C ATOM 92 CE1 HIS A 6 -6.353 3.454 -5.236 1.00 1.00 C ATOM 93 NE2 HIS A 6 -6.644 2.669 -6.314 1.00 1.00 N ATOM 0 H HIS A 6 -2.688 1.881 -5.153 1.00 1.00 H new ATOM 0 HA HIS A 6 -3.937 1.567 -2.620 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -4.068 -0.176 -5.078 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -5.177 -0.203 -3.721 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -6.095 0.665 -6.850 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -6.694 4.466 -5.077 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -7.223 2.941 -7.108 1.00 1.00 H new ATOM 101 N ASP A 7 -1.720 -0.698 -3.491 1.00 1.00 N ATOM 102 CA ASP A 7 -0.928 -1.811 -2.996 1.00 1.00 C ATOM 103 C ASP A 7 0.007 -1.315 -1.892 1.00 1.00 C ATOM 104 O ASP A 7 0.168 -1.975 -0.867 1.00 1.00 O ATOM 105 CB ASP A 7 -0.068 -2.412 -4.109 1.00 1.00 C ATOM 106 CG ASP A 7 0.694 -3.682 -3.724 1.00 1.00 C ATOM 107 OD1 ASP A 7 0.011 -4.672 -3.384 1.00 1.00 O ATOM 108 OD2 ASP A 7 1.942 -3.633 -3.776 1.00 1.00 O ATOM 0 H ASP A 7 -1.528 -0.434 -4.457 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.613 -2.571 -2.619 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -0.709 -2.635 -4.962 1.00 1.00 H new ATOM 0 HB3 ASP A 7 0.650 -1.661 -4.438 1.00 1.00 H new ATOM 113 N SER A 8 0.600 -0.156 -2.138 1.00 1.00 N ATOM 114 CA SER A 8 1.499 0.446 -1.169 1.00 1.00 C ATOM 115 C SER A 8 0.755 0.712 0.141 1.00 1.00 C ATOM 116 O SER A 8 1.290 0.473 1.223 1.00 1.00 O ATOM 117 CB SER A 8 2.103 1.744 -1.709 1.00 1.00 C ATOM 118 OG SER A 8 3.111 2.264 -0.846 1.00 1.00 O ATOM 0 H SER A 8 0.475 0.382 -2.995 1.00 1.00 H new ATOM 0 HA SER A 8 2.315 -0.252 -0.981 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.529 1.562 -2.696 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.315 2.486 -1.834 1.00 1.00 H new ATOM 0 HG SER A 8 3.473 3.092 -1.227 1.00 1.00 H new ATOM 124 N GLY A 9 -0.468 1.202 0.001 1.00 1.00 N ATOM 125 CA GLY A 9 -1.296 1.491 1.160 1.00 1.00 C ATOM 126 C GLY A 9 -1.653 0.207 1.911 1.00 1.00 C ATOM 127 O GLY A 9 -1.576 0.160 3.138 1.00 1.00 O ATOM 0 H GLY A 9 -0.906 1.406 -0.897 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.769 2.173 1.827 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.208 1.997 0.843 1.00 1.00 H new ATOM 131 N TYR A 10 -2.037 -0.802 1.144 1.00 1.00 N ATOM 132 CA TYR A 10 -2.372 -2.094 1.719 1.00 1.00 C ATOM 133 C TYR A 10 -1.200 -2.653 2.529 1.00 1.00 C ATOM 134 O TYR A 10 -1.383 -3.112 3.656 1.00 1.00 O ATOM 135 CB TYR A 10 -2.648 -3.024 0.536 1.00 1.00 C ATOM 136 CG TYR A 10 -3.338 -4.333 0.922 1.00 1.00 C ATOM 137 CD1 TYR A 10 -2.589 -5.405 1.362 1.00 1.00 C ATOM 138 CD2 TYR A 10 -4.711 -4.443 0.830 1.00 1.00 C ATOM 139 CE1 TYR A 10 -3.239 -6.638 1.724 1.00 1.00 C ATOM 140 CE2 TYR A 10 -5.361 -5.676 1.193 1.00 1.00 C ATOM 141 CZ TYR A 10 -4.593 -6.712 1.622 1.00 1.00 C ATOM 142 OH TYR A 10 -5.206 -7.877 1.965 1.00 1.00 O ATOM 0 H TYR A 10 -2.124 -0.751 0.129 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.227 -2.006 2.389 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -3.269 -2.498 -0.189 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.705 -3.255 0.041 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.515 -5.319 1.435 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -5.298 -3.604 0.486 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.664 -7.485 2.069 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -6.434 -5.775 1.126 1.00 1.00 H new ATOM 0 HH TYR A 10 -6.174 -7.785 1.844 1.00 1.00 H new ATOM 152 N GLU A 11 -0.023 -2.596 1.923 1.00 1.00 N ATOM 153 CA GLU A 11 1.162 -3.172 2.536 1.00 1.00 C ATOM 154 C GLU A 11 1.507 -2.428 3.828 1.00 1.00 C ATOM 155 O GLU A 11 1.879 -3.046 4.824 1.00 1.00 O ATOM 156 CB GLU A 11 2.343 -3.158 1.563 1.00 1.00 C ATOM 157 CG GLU A 11 2.470 -4.498 0.835 1.00 1.00 C ATOM 158 CD GLU A 11 2.751 -5.634 1.822 1.00 1.00 C ATOM 159 OE1 GLU A 11 3.728 -5.491 2.588 1.00 1.00 O ATOM 160 OE2 GLU A 11 1.981 -6.618 1.787 1.00 1.00 O ATOM 0 H GLU A 11 0.135 -2.160 1.015 1.00 1.00 H new ATOM 0 HA GLU A 11 0.950 -4.212 2.785 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.211 -2.356 0.836 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.264 -2.947 2.106 1.00 1.00 H new ATOM 0 HG2 GLU A 11 1.551 -4.707 0.287 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.274 -4.442 0.101 1.00 1.00 H new ATOM 167 N VAL A 12 1.370 -1.111 3.769 1.00 1.00 N ATOM 168 CA VAL A 12 1.681 -0.275 4.916 1.00 1.00 C ATOM 169 C VAL A 12 0.752 -0.640 6.075 1.00 1.00 C ATOM 170 O VAL A 12 1.156 -0.600 7.236 1.00 1.00 O ATOM 171 CB VAL A 12 1.597 1.202 4.525 1.00 1.00 C ATOM 172 CG1 VAL A 12 1.428 2.088 5.761 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.821 1.624 3.711 1.00 1.00 C ATOM 0 H VAL A 12 1.048 -0.603 2.945 1.00 1.00 H new ATOM 0 HA VAL A 12 2.703 -0.451 5.251 1.00 1.00 H new ATOM 0 HB VAL A 12 0.716 1.332 3.897 1.00 1.00 H new ATOM 0 HG11 VAL A 12 1.371 3.133 5.455 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.512 1.813 6.284 1.00 1.00 H new ATOM 0 HG13 VAL A 12 2.280 1.951 6.426 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.736 2.678 3.446 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.723 1.470 4.304 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.878 1.025 2.802 1.00 1.00 H new