USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 60 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.138 K(o=-0.14,f=-2!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.249 X(o=-0.25,f=0.045) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 2.916 -4.121 -3.610 1.00 0.00 N ATOM 49 CA GLN A 15 2.049 -3.445 -4.559 1.00 0.00 C ATOM 50 C GLN A 15 2.250 -1.930 -4.478 1.00 0.00 C ATOM 51 O GLN A 15 1.688 -1.182 -5.277 1.00 0.00 O ATOM 52 CB GLN A 15 0.584 -3.817 -4.324 1.00 0.00 C ATOM 53 CG GLN A 15 0.150 -4.953 -5.253 1.00 0.00 C ATOM 54 CD GLN A 15 -0.461 -6.108 -4.457 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.229 -6.932 -3.882 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.790 -6.122 -4.458 1.00 0.00 N ATOM 0 HA GLN A 15 2.317 -3.773 -5.563 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.444 -4.118 -3.286 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.048 -2.945 -4.491 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.576 -4.580 -5.975 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.009 -5.312 -5.821 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.307 -5.401 -4.961 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.293 -6.854 -3.956 1.00 0.00 H new ATOM 65 N TYR A 16 3.054 -1.524 -3.507 1.00 0.00 N ATOM 66 CA TYR A 16 3.337 -0.112 -3.311 1.00 0.00 C ATOM 67 C TYR A 16 4.639 0.288 -4.007 1.00 0.00 C ATOM 68 O TYR A 16 4.946 1.474 -4.123 1.00 0.00 O ATOM 69 CB TYR A 16 3.499 0.080 -1.801 1.00 0.00 C ATOM 70 CG TYR A 16 3.440 1.540 -1.350 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.223 2.187 -1.264 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.603 2.212 -1.029 1.00 0.00 C ATOM 73 CE1 TYR A 16 2.168 3.562 -0.840 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.546 3.586 -0.604 1.00 0.00 C ATOM 75 CZ TYR A 16 3.332 4.193 -0.530 1.00 0.00 C ATOM 76 OH TYR A 16 3.278 5.492 -0.129 1.00 0.00 O ATOM 0 H TYR A 16 3.519 -2.148 -2.847 1.00 0.00 H new ATOM 0 HA TYR A 16 2.537 0.501 -3.727 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.717 -0.480 -1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.453 -0.347 -1.491 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.313 1.662 -1.515 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.555 1.707 -1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.223 4.081 -0.770 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.448 4.123 -0.350 1.00 0.00 H new ATOM 0 HH TYR A 16 4.184 5.814 0.060 1.00 0.00 H new ATOM 86 N GLN A 17 5.370 -0.723 -4.452 1.00 0.00 N ATOM 87 CA GLN A 17 6.632 -0.491 -5.135 1.00 0.00 C ATOM 88 C GLN A 17 6.537 -0.939 -6.594 1.00 0.00 C ATOM 89 O GLN A 17 7.542 -1.304 -7.201 1.00 0.00 O ATOM 90 CB GLN A 17 7.781 -1.201 -4.416 1.00 0.00 C ATOM 91 CG GLN A 17 8.400 -0.300 -3.347 1.00 0.00 C ATOM 92 CD GLN A 17 9.873 -0.649 -3.119 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.448 -1.491 -3.789 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.447 0.042 -2.139 1.00 0.00 N ATOM 0 H GLN A 17 5.113 -1.705 -4.353 1.00 0.00 H new ATOM 0 HA GLN A 17 6.841 0.579 -5.118 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.415 -2.118 -3.955 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.544 -1.490 -5.139 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.313 0.743 -3.651 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.849 -0.407 -2.413 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.907 0.733 -1.618 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.428 -0.118 -1.908 1.00 0.00 H new ATOM 103 N GLN A 18 5.319 -0.898 -7.114 1.00 0.00 N ATOM 104 CA GLN A 18 5.080 -1.295 -8.491 1.00 0.00 C ATOM 105 C GLN A 18 4.396 -0.163 -9.259 1.00 0.00 C ATOM 106 O GLN A 18 4.016 -0.333 -10.417 1.00 0.00 O ATOM 107 CB GLN A 18 4.251 -2.580 -8.555 1.00 0.00 C ATOM 108 CG GLN A 18 4.991 -3.672 -9.329 1.00 0.00 C ATOM 109 CD GLN A 18 5.467 -4.783 -8.390 1.00 0.00 C ATOM 110 OE1 GLN A 18 6.512 -4.699 -7.766 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.644 -5.826 -8.324 1.00 0.00 N ATOM 0 H GLN A 18 4.487 -0.596 -6.607 1.00 0.00 H new ATOM 0 HA GLN A 18 6.042 -1.498 -8.962 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.035 -2.928 -7.545 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.293 -2.376 -9.034 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.334 -4.092 -10.091 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.846 -3.239 -9.849 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.784 -5.833 -8.873 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.873 -6.619 -7.724 1.00 0.00 H new ATOM 120 N HIS A 19 4.259 0.969 -8.584 1.00 0.00 N ATOM 121 CA HIS A 19 3.628 2.129 -9.189 1.00 0.00 C ATOM 122 C HIS A 19 4.664 3.241 -9.371 1.00 0.00 C ATOM 123 O HIS A 19 4.412 4.220 -10.071 1.00 0.00 O ATOM 124 CB HIS A 19 2.416 2.577 -8.369 1.00 0.00 C ATOM 125 CG HIS A 19 1.199 1.702 -8.545 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.272 1.900 -9.554 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.765 0.622 -7.832 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.672 0.977 -9.443 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.364 0.186 -8.375 1.00 0.00 N ATOM 0 H HIS A 19 4.574 1.107 -7.624 1.00 0.00 H new ATOM 0 HA HIS A 19 3.249 1.867 -10.177 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.690 2.593 -7.314 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.159 3.599 -8.647 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.258 0.195 -6.971 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.534 0.870 -10.085 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.912 -0.610 -8.048 1.00 0.00 H new ATOM 137 N GLY A 20 5.806 3.052 -8.728 1.00 0.00 N ATOM 138 CA GLY A 20 6.882 4.026 -8.811 1.00 0.00 C ATOM 139 C GLY A 20 6.366 5.437 -8.521 1.00 0.00 C ATOM 140 O GLY A 20 6.655 6.372 -9.266 1.00 0.00 O ATOM 0 H GLY A 20 6.010 2.239 -8.147 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.667 3.768 -8.100 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.330 3.995 -9.804 1.00 0.00 H new ATOM 144 N ARG A 21 5.610 5.546 -7.439 1.00 0.00 N ATOM 145 CA ARG A 21 5.051 6.828 -7.043 1.00 0.00 C ATOM 146 C ARG A 21 6.035 7.581 -6.145 1.00 0.00 C ATOM 147 O ARG A 21 5.667 8.561 -5.500 1.00 0.00 O ATOM 148 CB ARG A 21 3.729 6.644 -6.296 1.00 0.00 C ATOM 149 CG ARG A 21 2.540 7.000 -7.191 1.00 0.00 C ATOM 150 CD ARG A 21 1.238 6.428 -6.626 1.00 0.00 C ATOM 151 NE ARG A 21 0.185 7.469 -6.631 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.024 8.339 -5.620 1.00 0.00 C ATOM 153 NH1 ARG A 21 0.747 8.301 -4.514 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.994 9.227 -5.731 1.00 0.00 N ATOM 0 H ARG A 21 5.371 4.768 -6.824 1.00 0.00 H new ATOM 0 HA ARG A 21 4.867 7.404 -7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.638 5.612 -5.958 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.720 7.273 -5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.458 8.083 -7.279 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.707 6.611 -8.195 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.918 5.572 -7.221 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.400 6.067 -5.610 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.420 7.533 -7.449 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.495 7.611 -4.437 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.583 8.962 -3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.572 9.249 -6.571 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.166 9.892 -4.977 1.00 0.00 H new ATOM 167 N ALA A 22 7.268 7.095 -6.133 1.00 0.00 N ATOM 168 CA ALA A 22 8.307 7.710 -5.325 1.00 0.00 C ATOM 169 C ALA A 22 9.598 6.901 -5.462 1.00 0.00 C ATOM 170 O ALA A 22 10.546 7.341 -6.109 1.00 0.00 O ATOM 171 CB ALA A 22 7.834 7.811 -3.874 1.00 0.00 C ATOM 0 H ALA A 22 7.570 6.282 -6.670 1.00 0.00 H new ATOM 0 HA ALA A 22 8.513 8.723 -5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.614 8.272 -3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.931 8.419 -3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.620 6.813 -3.491 1.00 0.00 H new