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= -2.81! C(o=-2.8!,f=-2.5!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.426 K(o=-0.43,f=0.075) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 3.468 -4.291 -4.128 1.00 0.00 N ATOM 49 CA GLN A 15 2.469 -3.790 -5.058 1.00 0.00 C ATOM 50 C GLN A 15 2.461 -2.261 -5.054 1.00 0.00 C ATOM 51 O GLN A 15 1.798 -1.638 -5.882 1.00 0.00 O ATOM 52 CB GLN A 15 1.083 -4.347 -4.726 1.00 0.00 C ATOM 53 CG GLN A 15 0.224 -4.464 -5.986 1.00 0.00 C ATOM 54 CD GLN A 15 -1.103 -5.164 -5.681 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.124 -4.540 -5.446 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.029 -6.492 -5.698 1.00 0.00 N ATOM 0 HA GLN A 15 2.730 -4.130 -6.060 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.183 -5.326 -4.257 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.589 -3.697 -4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.031 -3.471 -6.392 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.766 -5.021 -6.750 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.141 -6.951 -5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.860 -7.052 -5.507 1.00 0.00 H new ATOM 65 N TYR A 16 3.205 -1.698 -4.113 1.00 0.00 N ATOM 66 CA TYR A 16 3.292 -0.253 -3.990 1.00 0.00 C ATOM 67 C TYR A 16 4.506 0.289 -4.747 1.00 0.00 C ATOM 68 O TYR A 16 4.487 1.421 -5.230 1.00 0.00 O ATOM 69 CB TYR A 16 3.467 0.033 -2.498 1.00 0.00 C ATOM 70 CG TYR A 16 4.905 -0.120 -1.999 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.395 -1.369 -1.677 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.713 0.992 -1.871 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.748 -1.513 -1.207 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.067 0.848 -1.402 1.00 0.00 C ATOM 75 CZ TYR A 16 7.518 -0.398 -1.093 1.00 0.00 C ATOM 76 OH TYR A 16 8.796 -0.534 -0.649 1.00 0.00 O ATOM 0 H TYR A 16 3.754 -2.218 -3.428 1.00 0.00 H new ATOM 0 HA TYR A 16 2.403 0.222 -4.405 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.128 1.048 -2.291 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.823 -0.640 -1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.763 -2.239 -1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.330 1.970 -2.123 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.143 -2.485 -0.951 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.710 1.710 -1.298 1.00 0.00 H new ATOM 0 HH TYR A 16 9.227 0.346 -0.619 1.00 0.00 H new ATOM 86 N GLN A 17 5.533 -0.544 -4.828 1.00 0.00 N ATOM 87 CA GLN A 17 6.753 -0.162 -5.518 1.00 0.00 C ATOM 88 C GLN A 17 6.619 -0.423 -7.019 1.00 0.00 C ATOM 89 O GLN A 17 7.595 -0.329 -7.761 1.00 0.00 O ATOM 90 CB GLN A 17 7.964 -0.898 -4.940 1.00 0.00 C ATOM 91 CG GLN A 17 9.268 -0.193 -5.320 1.00 0.00 C ATOM 92 CD GLN A 17 9.892 -0.829 -6.565 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.125 -2.024 -6.632 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.148 0.037 -7.542 1.00 0.00 N ATOM 0 H GLN A 17 5.545 -1.482 -4.427 1.00 0.00 H new ATOM 0 HA GLN A 17 6.912 0.906 -5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.878 -0.951 -3.855 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.980 -1.924 -5.308 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.074 0.863 -5.505 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.971 -0.247 -4.488 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.927 1.025 -7.419 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.565 -0.287 -8.415 1.00 0.00 H new ATOM 103 N GLN A 18 5.399 -0.747 -7.424 1.00 0.00 N ATOM 104 CA GLN A 18 5.123 -1.022 -8.824 1.00 0.00 C ATOM 105 C GLN A 18 4.390 0.160 -9.463 1.00 0.00 C ATOM 106 O GLN A 18 3.975 0.084 -10.618 1.00 0.00 O ATOM 107 CB GLN A 18 4.320 -2.315 -8.980 1.00 0.00 C ATOM 108 CG GLN A 18 5.145 -3.391 -9.687 1.00 0.00 C ATOM 109 CD GLN A 18 5.750 -4.370 -8.678 1.00 0.00 C ATOM 110 OE1 GLN A 18 6.787 -4.126 -8.083 1.00 0.00 O ATOM 111 NE2 GLN A 18 5.046 -5.487 -8.519 1.00 0.00 N ATOM 0 H GLN A 18 4.591 -0.825 -6.807 1.00 0.00 H new ATOM 0 HA GLN A 18 6.072 -1.158 -9.342 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.010 -2.675 -7.999 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.411 -2.117 -9.548 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.515 -3.933 -10.392 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.941 -2.922 -10.266 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.186 -5.628 -9.049 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.366 -6.203 -7.867 1.00 0.00 H new ATOM 120 N HIS A 19 4.255 1.221 -8.683 1.00 0.00 N ATOM 121 CA HIS A 19 3.580 2.417 -9.159 1.00 0.00 C ATOM 122 C HIS A 19 4.601 3.539 -9.357 1.00 0.00 C ATOM 123 O HIS A 19 4.290 4.568 -9.954 1.00 0.00 O ATOM 124 CB HIS A 19 2.442 2.812 -8.215 1.00 0.00 C ATOM 125 CG HIS A 19 1.291 1.834 -8.201 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.259 1.877 -9.123 1.00 0.00 N ATOM 127 CD2 HIS A 19 1.019 0.789 -7.368 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.589 0.899 -8.848 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.117 0.225 -7.760 1.00 0.00 N ATOM 0 H HIS A 19 4.601 1.278 -7.725 1.00 0.00 H new ATOM 0 HA HIS A 19 3.119 2.217 -10.126 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.838 2.906 -7.204 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.068 3.794 -8.504 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.625 0.474 -6.531 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.496 0.674 -9.390 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.563 -0.580 -7.320 1.00 0.00 H new ATOM 137 N GLY A 20 5.799 3.302 -8.844 1.00 0.00 N ATOM 138 CA GLY A 20 6.869 4.280 -8.957 1.00 0.00 C ATOM 139 C GLY A 20 6.379 5.675 -8.564 1.00 0.00 C ATOM 140 O GLY A 20 6.694 6.658 -9.233 1.00 0.00 O ATOM 0 H GLY A 20 6.053 2.447 -8.349 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.702 3.989 -8.317 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.245 4.297 -9.980 1.00 0.00 H new ATOM 144 N ARG A 21 5.618 5.717 -7.480 1.00 0.00 N ATOM 145 CA ARG A 21 5.082 6.976 -6.991 1.00 0.00 C ATOM 146 C ARG A 21 6.078 7.642 -6.038 1.00 0.00 C ATOM 147 O ARG A 21 5.718 8.556 -5.299 1.00 0.00 O ATOM 148 CB ARG A 21 3.754 6.762 -6.261 1.00 0.00 C ATOM 149 CG ARG A 21 2.570 7.126 -7.161 1.00 0.00 C ATOM 150 CD ARG A 21 1.671 8.165 -6.489 1.00 0.00 C ATOM 151 NE ARG A 21 0.687 8.689 -7.463 1.00 0.00 N ATOM 152 CZ ARG A 21 0.957 9.655 -8.366 1.00 0.00 C ATOM 153 NH1 ARG A 21 2.185 10.214 -8.426 1.00 0.00 N ATOM 154 NH2 ARG A 21 0.002 10.047 -9.189 1.00 0.00 N ATOM 0 H ARG A 21 5.360 4.900 -6.927 1.00 0.00 H new ATOM 0 HA ARG A 21 4.911 7.621 -7.853 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.671 5.722 -5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.729 7.371 -5.357 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.937 7.516 -8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.991 6.230 -7.387 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.153 7.716 -5.642 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.276 8.982 -6.096 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.254 8.295 -7.451 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.917 9.907 -7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.380 10.943 -9.112 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.923 9.621 -9.136 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.189 10.776 -9.877 1.00 0.00 H new ATOM 167 N ALA A 22 7.310 7.158 -6.088 1.00 0.00 N ATOM 168 CA ALA A 22 8.359 7.694 -5.239 1.00 0.00 C ATOM 169 C ALA A 22 9.638 6.877 -5.436 1.00 0.00 C ATOM 170 O ALA A 22 10.615 7.371 -5.996 1.00 0.00 O ATOM 171 CB ALA A 22 7.888 7.698 -3.784 1.00 0.00 C ATOM 0 H ALA A 22 7.605 6.400 -6.704 1.00 0.00 H new ATOM 0 HA ALA A 22 8.582 8.726 -5.512 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.676 8.100 -3.148 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.996 8.317 -3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.656 6.679 -3.474 1.00 0.00 H new