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 -129:sc= 0.72 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -14.3! C(o=-18!,f=-14!) USER MOD Single : A 21 ASN : amide:sc= -0.381 X(o=-0.38,f=0) 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 -10.337 -0.622 2.589 1.00 0.00 N ATOM 16 CA TYR A 17 -10.579 -0.683 1.113 1.00 0.00 C ATOM 17 C TYR A 17 -9.251 -1.095 0.452 1.00 0.00 C ATOM 18 O TYR A 17 -8.238 -1.248 1.133 1.00 0.00 O ATOM 19 CB TYR A 17 -10.995 0.789 0.811 1.00 0.00 C ATOM 20 CG TYR A 17 -10.726 1.257 -0.610 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.266 0.590 -1.712 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.957 2.413 -0.810 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.040 1.078 -3.000 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.719 2.892 -2.095 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.267 2.226 -3.194 1.00 0.00 C ATOM 26 OH TYR A 17 -10.078 2.718 -4.469 1.00 0.00 O ATOM 0 HA TYR A 17 -11.327 -1.391 0.755 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.060 0.899 1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.467 1.448 1.500 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.858 -0.302 -1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.546 2.936 0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.465 0.566 -3.851 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.114 3.774 -2.242 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.121 2.856 -4.628 1.00 0.00 H new ATOM 36 N HIS A 18 -9.201 -1.276 -0.846 1.00 0.00 N ATOM 37 CA HIS A 18 -7.888 -1.625 -1.452 1.00 0.00 C ATOM 38 C HIS A 18 -6.859 -0.651 -0.901 1.00 0.00 C ATOM 39 O HIS A 18 -5.715 -0.975 -0.799 1.00 0.00 O ATOM 40 CB HIS A 18 -8.055 -1.511 -2.968 1.00 0.00 C ATOM 41 CG HIS A 18 -7.571 -0.167 -3.453 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.439 0.555 -3.162 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.324 0.634 -4.307 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.512 1.762 -3.815 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.646 1.787 -4.482 1.00 0.00 N flip ATOM 0 H HIS A 18 -9.988 -1.199 -1.491 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.553 -2.635 -1.217 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.496 -2.306 -3.462 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.103 -1.645 -3.235 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.673 0.247 -2.562 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.276 0.379 -4.748 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.772 2.548 -3.786 1.00 0.00 H new ATOM 53 N LEU A 19 -7.296 0.525 -0.499 1.00 0.00 N ATOM 54 CA LEU A 19 -6.387 1.521 0.133 1.00 0.00 C ATOM 55 C LEU A 19 -5.473 0.773 1.090 1.00 0.00 C ATOM 56 O LEU A 19 -4.278 0.971 1.139 1.00 0.00 O ATOM 57 CB LEU A 19 -7.347 2.380 0.942 1.00 0.00 C ATOM 58 CG LEU A 19 -7.102 3.867 0.706 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.825 4.121 -0.776 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.357 4.631 1.120 1.00 0.00 C ATOM 0 H LEU A 19 -8.264 0.834 -0.588 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.777 2.089 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.374 2.132 0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.233 2.155 2.002 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.242 4.198 1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.651 5.185 -0.936 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.943 3.559 -1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.683 3.801 -1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.203 5.698 0.959 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.203 4.292 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.562 4.449 2.175 1.00 0.00 H new ATOM 72 N GLU A 20 -6.075 -0.126 1.819 1.00 0.00 N ATOM 73 CA GLU A 20 -5.346 -0.988 2.773 1.00 0.00 C ATOM 74 C GLU A 20 -4.297 -1.786 2.004 1.00 0.00 C ATOM 75 O GLU A 20 -3.138 -1.838 2.377 1.00 0.00 O ATOM 76 CB GLU A 20 -6.465 -1.867 3.360 1.00 0.00 C ATOM 77 CG GLU A 20 -6.641 -3.177 2.583 1.00 0.00 C ATOM 78 CD GLU A 20 -7.590 -4.100 3.353 1.00 0.00 C ATOM 79 OE1 GLU A 20 -8.791 -3.935 3.209 1.00 0.00 O ATOM 80 OE2 GLU A 20 -7.100 -4.953 4.073 1.00 0.00 O ATOM 0 H GLU A 20 -7.080 -0.299 1.786 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.801 -0.465 3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.239 -2.092 4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.403 -1.312 3.350 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.041 -2.973 1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.675 -3.663 2.444 1.00 0.00 H new ATOM 87 N ASN A 21 -4.692 -2.352 0.896 1.00 0.00 N ATOM 88 CA ASN A 21 -3.705 -3.095 0.047 1.00 0.00 C ATOM 89 C ASN A 21 -2.758 -2.072 -0.608 1.00 0.00 C ATOM 90 O ASN A 21 -1.585 -2.324 -0.796 1.00 0.00 O ATOM 91 CB ASN A 21 -4.536 -3.827 -1.013 1.00 0.00 C ATOM 92 CG ASN A 21 -5.171 -5.076 -0.395 1.00 0.00 C ATOM 93 OD1 ASN A 21 -4.532 -6.103 -0.281 1.00 0.00 O ATOM 94 ND2 ASN A 21 -6.412 -5.032 0.012 1.00 0.00 N ATOM 0 H ASN A 21 -5.648 -2.335 0.540 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.099 -3.800 0.616 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.311 -3.167 -1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.904 -4.107 -1.856 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.843 -5.859 0.425 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.950 -4.170 -0.083 1.00 0.00 H new ATOM 101 N GLU A 22 -3.281 -0.908 -0.924 1.00 0.00 N ATOM 102 CA GLU A 22 -2.475 0.190 -1.539 1.00 0.00 C ATOM 103 C GLU A 22 -1.358 0.588 -0.596 1.00 0.00 C ATOM 104 O GLU A 22 -0.216 0.710 -0.980 1.00 0.00 O ATOM 105 CB GLU A 22 -3.447 1.370 -1.666 1.00 0.00 C ATOM 106 CG GLU A 22 -3.516 1.865 -3.099 1.00 0.00 C ATOM 107 CD GLU A 22 -2.143 2.346 -3.586 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.304 1.508 -3.875 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.962 3.547 -3.678 1.00 0.00 O ATOM 0 H GLU A 22 -4.262 -0.671 -0.775 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.038 -0.108 -2.492 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.440 1.066 -1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.127 2.181 -1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.875 1.065 -3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.236 2.680 -3.171 1.00 0.00 H new ATOM 116 N VAL A 23 -1.699 0.800 0.645 1.00 0.00 N ATOM 117 CA VAL A 23 -0.671 1.195 1.645 1.00 0.00 C ATOM 118 C VAL A 23 0.468 0.171 1.618 1.00 0.00 C ATOM 119 O VAL A 23 1.631 0.525 1.652 1.00 0.00 O ATOM 120 CB VAL A 23 -1.392 1.203 2.998 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.390 1.527 4.109 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.496 2.268 2.984 1.00 0.00 C ATOM 0 H VAL A 23 -2.648 0.716 1.009 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.232 2.172 1.442 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.833 0.223 3.179 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.903 1.533 5.071 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.396 0.772 4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.051 2.507 3.927 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.008 2.273 3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.054 3.248 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.211 2.041 2.193 1.00 0.00 H new ATOM 132 N ALA A 24 0.135 -1.094 1.507 1.00 0.00 N ATOM 133 CA ALA A 24 1.192 -2.148 1.421 1.00 0.00 C ATOM 134 C ALA A 24 1.903 -2.019 0.066 1.00 0.00 C ATOM 135 O ALA A 24 3.107 -2.154 -0.030 1.00 0.00 O ATOM 136 CB ALA A 24 0.449 -3.482 1.523 1.00 0.00 C ATOM 0 H ALA A 24 -0.824 -1.440 1.472 1.00 0.00 H new ATOM 0 HA ALA A 24 1.945 -2.063 2.204 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.165 -4.302 1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.084 -3.530 2.473 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.263 -3.565 0.702 1.00 0.00 H new ATOM 142 N ARG A 25 1.151 -1.724 -0.973 1.00 0.00 N ATOM 143 CA ARG A 25 1.749 -1.536 -2.335 1.00 0.00 C ATOM 144 C ARG A 25 2.740 -0.372 -2.293 1.00 0.00 C ATOM 145 O ARG A 25 3.834 -0.440 -2.820 1.00 0.00 O ATOM 146 CB ARG A 25 0.567 -1.162 -3.242 1.00 0.00 C ATOM 147 CG ARG A 25 -0.307 -2.389 -3.517 1.00 0.00 C ATOM 148 CD ARG A 25 -1.650 -1.937 -4.099 1.00 0.00 C ATOM 149 NE ARG A 25 -1.665 -2.457 -5.495 1.00 0.00 N ATOM 150 CZ ARG A 25 -1.594 -1.626 -6.502 1.00 0.00 C ATOM 151 NH1 ARG A 25 -0.427 -1.216 -6.929 1.00 0.00 N ATOM 152 NH2 ARG A 25 -2.689 -1.207 -7.080 1.00 0.00 N ATOM 0 H ARG A 25 0.139 -1.605 -0.933 1.00 0.00 H new ATOM 0 HA ARG A 25 2.275 -2.425 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.029 -0.382 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.937 -0.754 -4.182 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.197 -3.059 -4.214 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.467 -2.949 -2.596 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.484 -2.336 -3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.741 -0.851 -4.082 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.731 -3.461 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.426 -1.545 -6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.370 -0.568 -7.714 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.597 -1.528 -6.745 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.635 -0.559 -7.866 1.00 0.00 H new ATOM 166 N LEU A 26 2.335 0.698 -1.662 1.00 0.00 N ATOM 167 CA LEU A 26 3.192 1.911 -1.545 1.00 0.00 C ATOM 168 C LEU A 26 4.379 1.640 -0.608 1.00 0.00 C ATOM 169 O LEU A 26 5.478 2.101 -0.847 1.00 0.00 O ATOM 170 CB LEU A 26 2.248 2.970 -0.953 1.00 0.00 C ATOM 171 CG LEU A 26 1.539 3.768 -2.064 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.535 2.997 -3.391 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.095 4.022 -1.635 1.00 0.00 C ATOM 0 H LEU A 26 1.423 0.782 -1.212 1.00 0.00 H new ATOM 0 HA LEU A 26 3.624 2.224 -2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.505 2.485 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.814 3.651 -0.317 1.00 0.00 H new ATOM 0 HG LEU A 26 2.074 4.705 -2.215 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.027 3.588 -4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.561 2.806 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.013 2.049 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.421 4.587 -2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.412 3.069 -1.481 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.086 4.592 -0.706 1.00 0.00 H new ATOM 185 N LYS A 27 4.168 0.884 0.444 1.00 0.00 N ATOM 186 CA LYS A 27 5.290 0.570 1.387 1.00 0.00 C ATOM 187 C LYS A 27 6.271 -0.429 0.749 1.00 0.00 C ATOM 188 O LYS A 27 7.377 -0.607 1.223 1.00 0.00 O ATOM 189 CB LYS A 27 4.622 -0.053 2.617 1.00 0.00 C ATOM 190 CG LYS A 27 4.462 1.009 3.710 1.00 0.00 C ATOM 191 CD LYS A 27 4.611 0.354 5.087 1.00 0.00 C ATOM 192 CE LYS A 27 6.099 0.181 5.416 1.00 0.00 C ATOM 193 NZ LYS A 27 6.134 -0.722 6.603 1.00 0.00 N ATOM 0 H LYS A 27 3.268 0.471 0.690 1.00 0.00 H new ATOM 0 HA LYS A 27 5.865 1.460 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.648 -0.460 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.223 -0.883 2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.211 1.791 3.585 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.486 1.487 3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.129 0.969 5.847 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.111 -0.615 5.096 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.640 -0.253 4.575 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.568 1.140 5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.121 -0.886 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.617 -0.281 7.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.688 -1.630 6.362 1.00 0.00 H new ATOM 207 N LYS A 28 5.877 -1.075 -0.326 1.00 0.00 N ATOM 208 CA LYS A 28 6.786 -2.053 -0.997 1.00 0.00 C ATOM 209 C LYS A 28 7.704 -1.319 -1.975 1.00 0.00 C ATOM 210 O LYS A 28 8.896 -1.561 -2.022 1.00 0.00 O ATOM 211 CB LYS A 28 5.857 -3.015 -1.746 1.00 0.00 C ATOM 212 CG LYS A 28 6.528 -4.387 -1.871 1.00 0.00 C ATOM 213 CD LYS A 28 5.635 -5.455 -1.234 1.00 0.00 C ATOM 214 CE LYS A 28 4.479 -5.793 -2.182 1.00 0.00 C ATOM 215 NZ LYS A 28 3.586 -6.697 -1.402 1.00 0.00 N ATOM 0 H LYS A 28 4.963 -0.964 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 28 7.425 -2.581 -0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.910 -3.109 -1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.629 -2.619 -2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.703 -4.623 -2.921 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.502 -4.373 -1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.218 -6.351 -1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.244 -5.096 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.951 -4.893 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.841 -6.282 -3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.771 -6.970 -1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.113 -7.549 -1.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.250 -6.203 -0.551 1.00 0.00 H new