USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 Set 1.1: A 17 TYR OH : rot -122:sc= 0.74 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -13.2! C(o=-17!,f=-12!) USER MOD Single : A 21 ASN : amide:sc= -0.184 K(o=-0.18,f=-3.5!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 0.555 (180deg=0.528) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.632 -0.674 2.495 1.00 0.00 N ATOM 16 CA TYR A 17 -10.699 -0.542 0.999 1.00 0.00 C ATOM 17 C TYR A 17 -9.354 -0.983 0.380 1.00 0.00 C ATOM 18 O TYR A 17 -8.364 -1.203 1.080 1.00 0.00 O ATOM 19 CB TYR A 17 -10.997 0.977 0.805 1.00 0.00 C ATOM 20 CG TYR A 17 -10.728 1.488 -0.601 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.275 0.858 -1.723 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.939 2.636 -0.768 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.035 1.375 -2.997 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.691 3.144 -2.038 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.242 2.516 -3.157 1.00 0.00 C ATOM 26 OH TYR A 17 -10.035 3.037 -4.417 1.00 0.00 O ATOM 0 HA TYR A 17 -11.450 -1.164 0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.041 1.166 1.055 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.392 1.548 1.509 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.882 -0.027 -1.604 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.521 3.129 0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.463 0.892 -3.863 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.074 4.022 -2.159 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.074 3.064 -4.606 1.00 0.00 H new ATOM 36 N HIS A 18 -9.279 -1.116 -0.922 1.00 0.00 N ATOM 37 CA HIS A 18 -7.976 -1.497 -1.520 1.00 0.00 C ATOM 38 C HIS A 18 -6.919 -0.565 -0.955 1.00 0.00 C ATOM 39 O HIS A 18 -5.786 -0.925 -0.862 1.00 0.00 O ATOM 40 CB HIS A 18 -8.133 -1.356 -3.038 1.00 0.00 C ATOM 41 CG HIS A 18 -7.620 -0.016 -3.498 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.464 0.665 -3.207 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.361 0.825 -4.325 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.507 1.887 -3.836 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.649 1.960 -4.487 1.00 0.00 N flip ATOM 0 H HIS A 18 -10.048 -0.980 -1.578 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.674 -2.519 -1.292 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.587 -2.154 -3.542 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.182 -1.465 -3.313 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.702 0.322 -2.623 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.327 0.609 -4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.742 2.649 -3.802 1.00 0.00 H new ATOM 53 N LEU A 19 -7.316 0.617 -0.534 1.00 0.00 N ATOM 54 CA LEU A 19 -6.367 1.571 0.101 1.00 0.00 C ATOM 55 C LEU A 19 -5.492 0.789 1.065 1.00 0.00 C ATOM 56 O LEU A 19 -4.292 0.934 1.117 1.00 0.00 O ATOM 57 CB LEU A 19 -7.282 2.482 0.896 1.00 0.00 C ATOM 58 CG LEU A 19 -6.952 3.951 0.650 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.714 4.188 -0.841 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.137 4.794 1.112 1.00 0.00 C ATOM 0 H LEU A 19 -8.274 0.959 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.728 2.105 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.319 2.289 0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.187 2.259 1.959 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.052 4.226 1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.479 5.239 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.881 3.571 -1.179 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.612 3.923 -1.399 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.920 5.849 0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.026 4.512 0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.312 4.624 2.174 1.00 0.00 H new ATOM 72 N GLU A 20 -6.134 -0.077 1.800 1.00 0.00 N ATOM 73 CA GLU A 20 -5.438 -0.960 2.762 1.00 0.00 C ATOM 74 C GLU A 20 -4.421 -1.797 1.990 1.00 0.00 C ATOM 75 O GLU A 20 -3.268 -1.906 2.368 1.00 0.00 O ATOM 76 CB GLU A 20 -6.593 -1.786 3.361 1.00 0.00 C ATOM 77 CG GLU A 20 -6.584 -3.253 2.900 1.00 0.00 C ATOM 78 CD GLU A 20 -5.474 -4.033 3.619 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.434 -3.987 4.839 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.688 -4.670 2.937 1.00 0.00 O ATOM 0 H GLU A 20 -7.145 -0.208 1.768 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.871 -0.461 3.548 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.531 -1.752 4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.542 -1.329 3.082 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.551 -3.711 3.106 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.431 -3.301 1.822 1.00 0.00 H new ATOM 87 N ASN A 21 -4.835 -2.334 0.876 1.00 0.00 N ATOM 88 CA ASN A 21 -3.883 -3.116 0.024 1.00 0.00 C ATOM 89 C ASN A 21 -2.888 -2.130 -0.626 1.00 0.00 C ATOM 90 O ASN A 21 -1.722 -2.426 -0.798 1.00 0.00 O ATOM 91 CB ASN A 21 -4.767 -3.823 -1.022 1.00 0.00 C ATOM 92 CG ASN A 21 -4.141 -3.729 -2.420 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.238 -4.475 -2.745 1.00 0.00 O ATOM 94 ND2 ASN A 21 -4.586 -2.837 -3.263 1.00 0.00 N ATOM 0 H ASN A 21 -5.787 -2.268 0.516 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.294 -3.848 0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.897 -4.870 -0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.759 -3.371 -1.032 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.176 -2.766 -4.194 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.344 -2.211 -2.990 1.00 0.00 H new ATOM 101 N GLU A 22 -3.362 -0.950 -0.956 1.00 0.00 N ATOM 102 CA GLU A 22 -2.508 0.114 -1.567 1.00 0.00 C ATOM 103 C GLU A 22 -1.398 0.485 -0.604 1.00 0.00 C ATOM 104 O GLU A 22 -0.245 0.569 -0.967 1.00 0.00 O ATOM 105 CB GLU A 22 -3.443 1.323 -1.721 1.00 0.00 C ATOM 106 CG GLU A 22 -3.488 1.805 -3.161 1.00 0.00 C ATOM 107 CD GLU A 22 -2.084 2.137 -3.682 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.360 1.217 -4.030 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.763 3.311 -3.742 1.00 0.00 O ATOM 0 H GLU A 22 -4.335 -0.676 -0.822 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.061 -0.205 -2.509 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.447 1.053 -1.394 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.104 2.132 -1.075 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.939 1.037 -3.790 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.123 2.688 -3.231 1.00 0.00 H new ATOM 116 N VAL A 23 -1.758 0.720 0.626 1.00 0.00 N ATOM 117 CA VAL A 23 -0.739 1.097 1.646 1.00 0.00 C ATOM 118 C VAL A 23 0.377 0.046 1.648 1.00 0.00 C ATOM 119 O VAL A 23 1.546 0.375 1.699 1.00 0.00 O ATOM 120 CB VAL A 23 -1.486 1.131 2.983 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.497 1.415 4.113 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.547 2.238 2.947 1.00 0.00 C ATOM 0 H VAL A 23 -2.717 0.667 0.971 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.272 2.062 1.446 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.968 0.168 3.154 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.029 1.439 5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.260 0.631 4.140 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.016 2.378 3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.079 2.263 3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.064 3.200 2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.253 2.039 2.141 1.00 0.00 H new ATOM 132 N ALA A 24 0.020 -1.214 1.546 1.00 0.00 N ATOM 133 CA ALA A 24 1.060 -2.286 1.489 1.00 0.00 C ATOM 134 C ALA A 24 1.818 -2.158 0.162 1.00 0.00 C ATOM 135 O ALA A 24 3.029 -2.279 0.110 1.00 0.00 O ATOM 136 CB ALA A 24 0.291 -3.609 1.553 1.00 0.00 C ATOM 0 H ALA A 24 -0.944 -1.543 1.500 1.00 0.00 H new ATOM 0 HA ALA A 24 1.786 -2.221 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.994 -4.441 1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.277 -3.655 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.393 -3.674 0.707 1.00 0.00 H new ATOM 142 N ARG A 25 1.101 -1.878 -0.903 1.00 0.00 N ATOM 143 CA ARG A 25 1.742 -1.691 -2.246 1.00 0.00 C ATOM 144 C ARG A 25 2.744 -0.537 -2.170 1.00 0.00 C ATOM 145 O ARG A 25 3.867 -0.630 -2.627 1.00 0.00 O ATOM 146 CB ARG A 25 0.588 -1.306 -3.184 1.00 0.00 C ATOM 147 CG ARG A 25 -0.269 -2.529 -3.501 1.00 0.00 C ATOM 148 CD ARG A 25 -1.462 -2.106 -4.361 1.00 0.00 C ATOM 149 NE ARG A 25 -1.803 -3.309 -5.170 1.00 0.00 N ATOM 150 CZ ARG A 25 -1.571 -3.319 -6.456 1.00 0.00 C ATOM 151 NH1 ARG A 25 -2.475 -2.865 -7.286 1.00 0.00 N ATOM 152 NH2 ARG A 25 -0.437 -3.784 -6.911 1.00 0.00 N ATOM 0 H ARG A 25 0.087 -1.770 -0.898 1.00 0.00 H new ATOM 0 HA ARG A 25 2.272 -2.581 -2.584 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.026 -0.534 -2.719 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.986 -0.884 -4.107 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.325 -3.276 -4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.618 -2.991 -2.578 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.304 -1.796 -3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.207 -1.260 -5.000 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.218 -4.125 -4.720 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.360 -2.504 -6.929 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.295 -2.872 -8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.266 -4.139 -6.262 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.255 -3.792 -7.915 1.00 0.00 H new ATOM 166 N LEU A 26 2.315 0.551 -1.587 1.00 0.00 N ATOM 167 CA LEU A 26 3.180 1.758 -1.443 1.00 0.00 C ATOM 168 C LEU A 26 4.344 1.475 -0.481 1.00 0.00 C ATOM 169 O LEU A 26 5.449 1.934 -0.690 1.00 0.00 O ATOM 170 CB LEU A 26 2.235 2.821 -0.861 1.00 0.00 C ATOM 171 CG LEU A 26 1.512 3.600 -1.975 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.503 2.812 -3.293 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.070 3.852 -1.540 1.00 0.00 C ATOM 0 H LEU A 26 1.379 0.655 -1.196 1.00 0.00 H new ATOM 0 HA LEU A 26 3.633 2.070 -2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.500 2.342 -0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.803 3.514 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 26 2.040 4.539 -2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.985 3.390 -4.059 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.528 2.624 -3.612 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.989 1.862 -3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.454 4.404 -2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.431 2.899 -1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.064 4.434 -0.618 1.00 0.00 H new ATOM 185 N LYS A 27 4.103 0.717 0.562 1.00 0.00 N ATOM 186 CA LYS A 27 5.195 0.394 1.535 1.00 0.00 C ATOM 187 C LYS A 27 6.253 -0.520 0.889 1.00 0.00 C ATOM 188 O LYS A 27 7.350 -0.657 1.394 1.00 0.00 O ATOM 189 CB LYS A 27 4.498 -0.330 2.691 1.00 0.00 C ATOM 190 CG LYS A 27 5.384 -0.282 3.940 1.00 0.00 C ATOM 191 CD LYS A 27 5.095 0.999 4.728 1.00 0.00 C ATOM 192 CE LYS A 27 5.539 0.819 6.183 1.00 0.00 C ATOM 193 NZ LYS A 27 4.324 0.346 6.908 1.00 0.00 N ATOM 0 H LYS A 27 3.195 0.307 0.782 1.00 0.00 H new ATOM 0 HA LYS A 27 5.719 1.290 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.535 0.138 2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.297 -1.365 2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.196 -1.155 4.565 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.435 -0.315 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.621 1.841 4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.031 1.230 4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.350 0.095 6.260 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.907 1.756 6.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.553 0.201 7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.571 1.058 6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.000 -0.551 6.494 1.00 0.00 H new ATOM 207 N LYS A 28 5.932 -1.140 -0.223 1.00 0.00 N ATOM 208 CA LYS A 28 6.917 -2.038 -0.899 1.00 0.00 C ATOM 209 C LYS A 28 7.751 -1.243 -1.908 1.00 0.00 C ATOM 210 O LYS A 28 8.950 -1.422 -2.011 1.00 0.00 O ATOM 211 CB LYS A 28 6.071 -3.098 -1.613 1.00 0.00 C ATOM 212 CG LYS A 28 6.632 -4.492 -1.314 1.00 0.00 C ATOM 213 CD LYS A 28 5.986 -5.045 -0.039 1.00 0.00 C ATOM 214 CE LYS A 28 4.743 -5.865 -0.405 1.00 0.00 C ATOM 215 NZ LYS A 28 3.613 -5.205 0.310 1.00 0.00 N ATOM 0 H LYS A 28 5.029 -1.061 -0.690 1.00 0.00 H new ATOM 0 HA LYS A 28 7.616 -2.487 -0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.034 -3.034 -1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.074 -2.917 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.436 -5.161 -2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.714 -4.441 -1.193 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.699 -5.668 0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.711 -4.226 0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.578 -5.870 -1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.852 -6.904 -0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.715 -5.638 0.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.734 -5.325 1.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.601 -4.191 0.080 1.00 0.00 H new