USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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 165:sc= -1.9! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -14.8! C(o=-17!,f=-12!) USER MOD Single : A 21 ASN : amide:sc= -0.683 K(o=-0.68,f=-0.021) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.522 -0.584 2.451 1.00 0.00 N ATOM 16 CA TYR A 17 -10.589 -0.368 0.966 1.00 0.00 C ATOM 17 C TYR A 17 -9.266 -0.827 0.314 1.00 0.00 C ATOM 18 O TYR A 17 -8.283 -1.129 0.994 1.00 0.00 O ATOM 19 CB TYR A 17 -10.830 1.169 0.859 1.00 0.00 C ATOM 20 CG TYR A 17 -10.552 1.749 -0.516 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.127 1.202 -1.667 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.724 2.874 -0.624 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.867 1.774 -2.913 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.474 3.452 -1.864 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.045 2.901 -3.014 1.00 0.00 C ATOM 26 OH TYR A 17 -9.826 3.486 -4.245 1.00 0.00 O ATOM 0 HA TYR A 17 -11.364 -0.934 0.449 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.864 1.383 1.129 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.199 1.676 1.589 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.771 0.338 -1.592 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.276 3.296 0.263 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.302 1.345 -3.803 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.841 4.324 -1.938 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.440 4.378 -4.119 1.00 0.00 H new ATOM 36 N HIS A 18 -9.200 -0.889 -0.993 1.00 0.00 N ATOM 37 CA HIS A 18 -7.915 -1.289 -1.618 1.00 0.00 C ATOM 38 C HIS A 18 -6.819 -0.436 -1.005 1.00 0.00 C ATOM 39 O HIS A 18 -5.700 -0.849 -0.933 1.00 0.00 O ATOM 40 CB HIS A 18 -8.071 -1.057 -3.124 1.00 0.00 C ATOM 41 CG HIS A 18 -7.511 0.287 -3.509 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.222 1.202 -4.281 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.330 0.905 -3.184 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.468 2.316 -4.382 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.328 2.162 -3.741 1.00 0.00 N ATOM 0 H HIS A 18 -9.964 -0.684 -1.637 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.654 -2.334 -1.450 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.556 -1.844 -3.675 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.124 -1.112 -3.400 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.143 1.057 -4.694 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.536 0.476 -2.591 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.759 3.210 -4.914 1.00 0.00 H new ATOM 53 N LEU A 19 -7.166 0.735 -0.519 1.00 0.00 N ATOM 54 CA LEU A 19 -6.178 1.612 0.168 1.00 0.00 C ATOM 55 C LEU A 19 -5.357 0.743 1.110 1.00 0.00 C ATOM 56 O LEU A 19 -4.154 0.846 1.207 1.00 0.00 O ATOM 57 CB LEU A 19 -7.056 2.529 0.995 1.00 0.00 C ATOM 58 CG LEU A 19 -6.660 3.990 0.812 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.461 4.288 -0.674 1.00 0.00 C ATOM 60 CD2 LEU A 19 -7.787 4.864 1.357 1.00 0.00 C ATOM 0 H LEU A 19 -8.109 1.120 -0.574 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.505 2.143 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.099 2.394 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.978 2.258 2.048 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.730 4.194 1.343 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.178 5.333 -0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.673 3.648 -1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.390 4.096 -1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.524 5.915 1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.706 4.655 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.937 4.647 2.415 1.00 0.00 H new ATOM 72 N GLU A 20 -6.048 -0.144 1.774 1.00 0.00 N ATOM 73 CA GLU A 20 -5.412 -1.109 2.699 1.00 0.00 C ATOM 74 C GLU A 20 -4.394 -1.926 1.906 1.00 0.00 C ATOM 75 O GLU A 20 -3.255 -2.098 2.310 1.00 0.00 O ATOM 76 CB GLU A 20 -6.614 -1.930 3.209 1.00 0.00 C ATOM 77 CG GLU A 20 -6.754 -3.298 2.519 1.00 0.00 C ATOM 78 CD GLU A 20 -5.773 -4.306 3.131 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.807 -4.481 4.339 1.00 0.00 O ATOM 80 OE2 GLU A 20 -5.007 -4.889 2.381 1.00 0.00 O ATOM 0 H GLU A 20 -7.061 -0.237 1.706 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.855 -0.683 3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.512 -2.082 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.528 -1.357 3.054 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.775 -3.664 2.625 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.562 -3.196 1.451 1.00 0.00 H new ATOM 87 N ASN A 21 -4.785 -2.362 0.739 1.00 0.00 N ATOM 88 CA ASN A 21 -3.823 -3.105 -0.136 1.00 0.00 C ATOM 89 C ASN A 21 -2.803 -2.095 -0.692 1.00 0.00 C ATOM 90 O ASN A 21 -1.638 -2.394 -0.856 1.00 0.00 O ATOM 91 CB ASN A 21 -4.668 -3.705 -1.265 1.00 0.00 C ATOM 92 CG ASN A 21 -5.392 -4.956 -0.758 1.00 0.00 C ATOM 93 OD1 ASN A 21 -4.803 -6.014 -0.660 1.00 0.00 O ATOM 94 ND2 ASN A 21 -6.652 -4.878 -0.426 1.00 0.00 N ATOM 0 H ASN A 21 -5.721 -2.239 0.353 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.277 -3.887 0.392 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.393 -2.972 -1.619 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.032 -3.959 -2.113 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.142 -5.705 -0.084 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.147 -3.990 -0.508 1.00 0.00 H new ATOM 101 N GLU A 22 -3.259 -0.888 -0.948 1.00 0.00 N ATOM 102 CA GLU A 22 -2.383 0.208 -1.460 1.00 0.00 C ATOM 103 C GLU A 22 -1.272 0.475 -0.453 1.00 0.00 C ATOM 104 O GLU A 22 -0.124 0.611 -0.810 1.00 0.00 O ATOM 105 CB GLU A 22 -3.318 1.426 -1.556 1.00 0.00 C ATOM 106 CG GLU A 22 -3.053 2.249 -2.818 1.00 0.00 C ATOM 107 CD GLU A 22 -2.657 1.347 -3.993 1.00 0.00 C ATOM 108 OE1 GLU A 22 -3.523 0.652 -4.501 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.496 1.373 -4.368 1.00 0.00 O ATOM 0 H GLU A 22 -4.233 -0.614 -0.817 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.912 -0.028 -2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.355 1.089 -1.553 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.185 2.056 -0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.945 2.819 -3.078 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.259 2.970 -2.625 1.00 0.00 H new ATOM 116 N VAL A 23 -1.613 0.533 0.808 1.00 0.00 N ATOM 117 CA VAL A 23 -0.577 0.765 1.859 1.00 0.00 C ATOM 118 C VAL A 23 0.517 -0.293 1.703 1.00 0.00 C ATOM 119 O VAL A 23 1.690 0.014 1.730 1.00 0.00 O ATOM 120 CB VAL A 23 -1.303 0.619 3.204 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.281 0.600 4.345 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.258 1.802 3.402 1.00 0.00 C ATOM 0 H VAL A 23 -2.566 0.430 1.156 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.107 1.746 1.786 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.867 -0.313 3.206 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.801 0.496 5.297 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.400 -0.240 4.210 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.286 1.531 4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.773 1.698 4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.691 2.733 3.395 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.990 1.818 2.595 1.00 0.00 H new ATOM 132 N ALA A 24 0.133 -1.530 1.501 1.00 0.00 N ATOM 133 CA ALA A 24 1.153 -2.605 1.294 1.00 0.00 C ATOM 134 C ALA A 24 1.874 -2.370 -0.045 1.00 0.00 C ATOM 135 O ALA A 24 3.058 -2.613 -0.176 1.00 0.00 O ATOM 136 CB ALA A 24 0.363 -3.916 1.261 1.00 0.00 C ATOM 0 H ALA A 24 -0.838 -1.841 1.471 1.00 0.00 H new ATOM 0 HA ALA A 24 1.911 -2.620 2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.049 -4.750 1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.166 -4.046 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.356 -3.887 0.443 1.00 0.00 H new ATOM 142 N ARG A 25 1.156 -1.878 -1.030 1.00 0.00 N ATOM 143 CA ARG A 25 1.766 -1.591 -2.370 1.00 0.00 C ATOM 144 C ARG A 25 2.743 -0.416 -2.265 1.00 0.00 C ATOM 145 O ARG A 25 3.829 -0.436 -2.810 1.00 0.00 O ATOM 146 CB ARG A 25 0.591 -1.170 -3.265 1.00 0.00 C ATOM 147 CG ARG A 25 -0.330 -2.358 -3.544 1.00 0.00 C ATOM 148 CD ARG A 25 -1.674 -1.840 -4.068 1.00 0.00 C ATOM 149 NE ARG A 25 -2.237 -2.959 -4.875 1.00 0.00 N ATOM 150 CZ ARG A 25 -3.343 -3.547 -4.498 1.00 0.00 C ATOM 151 NH1 ARG A 25 -4.462 -2.870 -4.452 1.00 0.00 N ATOM 152 NH2 ARG A 25 -3.328 -4.813 -4.166 1.00 0.00 N ATOM 0 H ARG A 25 0.162 -1.661 -0.961 1.00 0.00 H new ATOM 0 HA ARG A 25 2.308 -2.454 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.027 -0.372 -2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.969 -0.768 -4.205 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.127 -3.024 -4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.480 -2.939 -2.634 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.340 -1.573 -3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.541 -0.945 -4.675 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.760 -3.267 -5.722 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.472 -1.883 -4.710 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.324 -3.329 -4.158 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.455 -5.339 -4.201 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.189 -5.273 -3.872 1.00 0.00 H new ATOM 166 N LEU A 26 2.323 0.619 -1.590 1.00 0.00 N ATOM 167 CA LEU A 26 3.156 1.846 -1.441 1.00 0.00 C ATOM 168 C LEU A 26 4.255 1.654 -0.387 1.00 0.00 C ATOM 169 O LEU A 26 5.346 2.167 -0.527 1.00 0.00 O ATOM 170 CB LEU A 26 2.146 2.919 -1.015 1.00 0.00 C ATOM 171 CG LEU A 26 1.144 3.145 -2.155 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.120 3.805 -1.605 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.772 4.046 -3.220 1.00 0.00 C ATOM 0 H LEU A 26 1.416 0.666 -1.125 1.00 0.00 H new ATOM 0 HA LEU A 26 3.687 2.109 -2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.623 2.606 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.663 3.849 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 26 0.884 2.185 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.830 3.964 -2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.570 3.158 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.137 4.764 -1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.059 4.205 -4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.036 5.005 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.669 3.570 -3.616 1.00 0.00 H new ATOM 185 N LYS A 27 3.986 0.915 0.660 1.00 0.00 N ATOM 186 CA LYS A 27 5.029 0.690 1.712 1.00 0.00 C ATOM 187 C LYS A 27 6.133 -0.249 1.193 1.00 0.00 C ATOM 188 O LYS A 27 7.233 -0.264 1.710 1.00 0.00 O ATOM 189 CB LYS A 27 4.279 0.044 2.880 1.00 0.00 C ATOM 190 CG LYS A 27 5.166 0.035 4.128 1.00 0.00 C ATOM 191 CD LYS A 27 4.375 -0.522 5.315 1.00 0.00 C ATOM 192 CE LYS A 27 4.192 -2.037 5.150 1.00 0.00 C ATOM 193 NZ LYS A 27 2.739 -2.229 4.869 1.00 0.00 N ATOM 0 H LYS A 27 3.091 0.458 0.833 1.00 0.00 H new ATOM 0 HA LYS A 27 5.522 1.618 2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.359 0.593 3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.992 -0.975 2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.053 -0.573 3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.511 1.045 4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.900 -0.309 6.246 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.403 -0.033 5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.805 -2.421 4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.492 -2.570 6.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.540 -3.242 4.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.180 -1.862 5.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.483 -1.717 4.001 1.00 0.00 H new ATOM 207 N LYS A 28 5.845 -1.029 0.177 1.00 0.00 N ATOM 208 CA LYS A 28 6.872 -1.965 -0.376 1.00 0.00 C ATOM 209 C LYS A 28 7.657 -1.295 -1.508 1.00 0.00 C ATOM 210 O LYS A 28 8.868 -1.399 -1.582 1.00 0.00 O ATOM 211 CB LYS A 28 6.076 -3.161 -0.906 1.00 0.00 C ATOM 212 CG LYS A 28 7.022 -4.337 -1.160 1.00 0.00 C ATOM 213 CD LYS A 28 6.247 -5.486 -1.813 1.00 0.00 C ATOM 214 CE LYS A 28 6.588 -6.805 -1.108 1.00 0.00 C ATOM 215 NZ LYS A 28 5.593 -6.929 -0.003 1.00 0.00 N ATOM 0 H LYS A 28 4.940 -1.056 -0.293 1.00 0.00 H new ATOM 0 HA LYS A 28 7.602 -2.262 0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.309 -3.447 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.562 -2.889 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.842 -4.024 -1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.465 -4.670 -0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.175 -5.296 -1.752 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.499 -5.552 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.519 -7.648 -1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.607 -6.792 -0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.766 -7.809 0.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.686 -6.117 0.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.632 -6.947 -0.401 1.00 0.00 H new