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= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.495 K(o=-0.5,f=-1.5) USER MOD Single : A 18 GLN : amide:sc= -0.0531 X(o=-0.053,f=-0.22) USER MOD Single : A 19 HIS : no HD1:sc=-0.00922 X(o=-0.0092,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 3.066 -3.732 -3.061 1.00 0.00 N ATOM 49 CA GLN A 15 2.287 -3.240 -4.185 1.00 0.00 C ATOM 50 C GLN A 15 2.467 -1.728 -4.333 1.00 0.00 C ATOM 51 O GLN A 15 1.967 -1.130 -5.286 1.00 0.00 O ATOM 52 CB GLN A 15 0.809 -3.603 -4.030 1.00 0.00 C ATOM 53 CG GLN A 15 0.165 -2.807 -2.894 1.00 0.00 C ATOM 54 CD GLN A 15 -1.003 -3.578 -2.277 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.164 -3.246 -2.458 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.635 -4.621 -1.540 1.00 0.00 N ATOM 0 HA GLN A 15 2.652 -3.721 -5.093 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.282 -3.403 -4.963 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.712 -4.670 -3.831 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.910 -2.593 -2.127 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.187 -1.847 -3.272 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.354 -4.844 -1.429 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.342 -5.199 -1.085 1.00 0.00 H new ATOM 65 N TYR A 16 3.182 -1.153 -3.378 1.00 0.00 N ATOM 66 CA TYR A 16 3.434 0.279 -3.391 1.00 0.00 C ATOM 67 C TYR A 16 4.666 0.611 -4.233 1.00 0.00 C ATOM 68 O TYR A 16 4.755 1.694 -4.810 1.00 0.00 O ATOM 69 CB TYR A 16 3.703 0.672 -1.937 1.00 0.00 C ATOM 70 CG TYR A 16 5.120 0.349 -1.457 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.399 -0.887 -0.913 1.00 0.00 C ATOM 72 CD2 TYR A 16 6.119 1.296 -1.570 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.733 -1.190 -0.462 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.452 0.992 -1.119 1.00 0.00 C ATOM 75 CZ TYR A 16 7.694 -0.236 -0.586 1.00 0.00 C ATOM 76 OH TYR A 16 8.953 -0.522 -0.161 1.00 0.00 O ATOM 0 H TYR A 16 3.595 -1.652 -2.590 1.00 0.00 H new ATOM 0 HA TYR A 16 2.587 0.814 -3.819 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.526 1.741 -1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.987 0.160 -1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.618 -1.627 -0.825 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.900 2.264 -1.996 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.965 -2.154 -0.035 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.243 1.723 -1.202 1.00 0.00 H new ATOM 0 HH TYR A 16 9.534 0.253 -0.313 1.00 0.00 H new ATOM 86 N GLN A 17 5.588 -0.340 -4.278 1.00 0.00 N ATOM 87 CA GLN A 17 6.811 -0.163 -5.041 1.00 0.00 C ATOM 88 C GLN A 17 6.637 -0.710 -6.459 1.00 0.00 C ATOM 89 O GLN A 17 7.597 -1.177 -7.070 1.00 0.00 O ATOM 90 CB GLN A 17 7.996 -0.827 -4.338 1.00 0.00 C ATOM 91 CG GLN A 17 9.221 0.090 -4.343 1.00 0.00 C ATOM 92 CD GLN A 17 9.898 0.094 -5.715 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.106 -0.934 -6.336 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.229 1.306 -6.151 1.00 0.00 N ATOM 0 H GLN A 17 5.512 -1.236 -3.798 1.00 0.00 H new ATOM 0 HA GLN A 17 7.023 0.904 -5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.724 -1.071 -3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.238 -1.766 -4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.922 1.104 -4.078 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.930 -0.241 -3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.026 2.126 -5.580 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.686 1.415 -7.056 1.00 0.00 H new ATOM 103 N GLN A 18 5.406 -0.634 -6.941 1.00 0.00 N ATOM 104 CA GLN A 18 5.094 -1.117 -8.276 1.00 0.00 C ATOM 105 C GLN A 18 4.405 -0.018 -9.089 1.00 0.00 C ATOM 106 O GLN A 18 3.966 -0.256 -10.213 1.00 0.00 O ATOM 107 CB GLN A 18 4.230 -2.377 -8.215 1.00 0.00 C ATOM 108 CG GLN A 18 5.000 -3.596 -8.729 1.00 0.00 C ATOM 109 CD GLN A 18 5.499 -4.457 -7.568 1.00 0.00 C ATOM 110 OE1 GLN A 18 4.759 -4.825 -6.671 1.00 0.00 O ATOM 111 NE2 GLN A 18 6.794 -4.757 -7.635 1.00 0.00 N ATOM 0 H GLN A 18 4.612 -0.245 -6.432 1.00 0.00 H new ATOM 0 HA GLN A 18 6.027 -1.381 -8.774 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.908 -2.552 -7.188 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.329 -2.234 -8.811 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.356 -4.191 -9.377 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.846 -3.268 -9.333 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.357 -4.416 -8.414 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.224 -5.328 -6.907 1.00 0.00 H new ATOM 120 N HIS A 19 4.332 1.161 -8.489 1.00 0.00 N ATOM 121 CA HIS A 19 3.705 2.296 -9.144 1.00 0.00 C ATOM 122 C HIS A 19 4.759 3.363 -9.443 1.00 0.00 C ATOM 123 O HIS A 19 4.497 4.308 -10.186 1.00 0.00 O ATOM 124 CB HIS A 19 2.540 2.830 -8.307 1.00 0.00 C ATOM 125 CG HIS A 19 1.274 2.017 -8.424 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.331 2.237 -9.413 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.806 0.983 -7.668 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.656 1.368 -9.250 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.361 0.593 -8.168 1.00 0.00 N ATOM 0 H HIS A 19 4.697 1.355 -7.556 1.00 0.00 H new ATOM 0 HA HIS A 19 3.278 1.981 -10.096 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.843 2.862 -7.260 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.330 3.856 -8.609 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.300 0.554 -6.809 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.539 1.288 -9.866 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.941 -0.162 -7.803 1.00 0.00 H new ATOM 137 N GLY A 20 5.928 3.176 -8.849 1.00 0.00 N ATOM 138 CA GLY A 20 7.024 4.111 -9.043 1.00 0.00 C ATOM 139 C GLY A 20 6.535 5.557 -8.939 1.00 0.00 C ATOM 140 O GLY A 20 6.928 6.408 -9.737 1.00 0.00 O ATOM 0 H GLY A 20 6.141 2.391 -8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.798 3.930 -8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.479 3.946 -10.020 1.00 0.00 H new ATOM 144 N ARG A 21 5.685 5.792 -7.950 1.00 0.00 N ATOM 145 CA ARG A 21 5.139 7.120 -7.732 1.00 0.00 C ATOM 146 C ARG A 21 6.087 7.948 -6.862 1.00 0.00 C ATOM 147 O ARG A 21 5.725 9.027 -6.395 1.00 0.00 O ATOM 148 CB ARG A 21 3.769 7.048 -7.054 1.00 0.00 C ATOM 149 CG ARG A 21 2.645 7.307 -8.059 1.00 0.00 C ATOM 150 CD ARG A 21 1.588 8.243 -7.470 1.00 0.00 C ATOM 151 NE ARG A 21 0.343 7.492 -7.197 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.741 8.018 -6.590 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.742 9.307 -6.184 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.801 7.256 -6.396 1.00 0.00 N ATOM 0 H ARG A 21 5.361 5.084 -7.291 1.00 0.00 H new ATOM 0 HA ARG A 21 5.026 7.595 -8.706 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.636 6.067 -6.599 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.718 7.782 -6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.058 7.745 -8.967 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.182 6.362 -8.343 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.961 8.692 -6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.386 9.059 -8.164 1.00 0.00 H new ATOM 0 HE ARG A 21 0.302 6.515 -7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.081 9.890 -6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.566 9.697 -5.726 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.793 6.284 -6.704 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.628 7.640 -5.938 1.00 0.00 H new ATOM 167 N ALA A 22 7.284 7.411 -6.671 1.00 0.00 N ATOM 168 CA ALA A 22 8.287 8.087 -5.866 1.00 0.00 C ATOM 169 C ALA A 22 9.593 7.291 -5.914 1.00 0.00 C ATOM 170 O ALA A 22 10.568 7.728 -6.523 1.00 0.00 O ATOM 171 CB ALA A 22 7.763 8.262 -4.439 1.00 0.00 C ATOM 0 H ALA A 22 7.581 6.516 -7.060 1.00 0.00 H new ATOM 0 HA ALA A 22 8.492 9.082 -6.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.515 8.769 -3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.850 8.858 -4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.550 7.284 -4.007 1.00 0.00 H new