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 -127:sc= 0.82 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -14.4! C(o=-18!,f=-14!) USER MOD Single : A 21 ASN : amide:sc= -0.477 X(o=-0.48,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 -10.318 -0.575 2.578 1.00 0.00 N ATOM 16 CA TYR A 17 -10.562 -0.583 1.103 1.00 0.00 C ATOM 17 C TYR A 17 -9.244 -1.002 0.428 1.00 0.00 C ATOM 18 O TYR A 17 -8.233 -1.192 1.103 1.00 0.00 O ATOM 19 CB TYR A 17 -10.948 0.906 0.847 1.00 0.00 C ATOM 20 CG TYR A 17 -10.673 1.410 -0.559 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.228 0.787 -1.680 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.882 2.557 -0.726 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.995 1.310 -2.954 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.639 3.070 -1.997 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.200 2.449 -3.114 1.00 0.00 C ATOM 26 OH TYR A 17 -10.005 2.977 -4.374 1.00 0.00 O ATOM 0 HA TYR A 17 -11.325 -1.263 0.724 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.009 1.032 1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.404 1.533 1.554 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.836 -0.098 -1.561 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.458 3.046 0.139 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.431 0.833 -3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.018 3.946 -2.118 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.044 3.071 -4.544 1.00 0.00 H new ATOM 36 N HIS A 18 -9.199 -1.147 -0.875 1.00 0.00 N ATOM 37 CA HIS A 18 -7.895 -1.506 -1.494 1.00 0.00 C ATOM 38 C HIS A 18 -6.844 -0.571 -0.918 1.00 0.00 C ATOM 39 O HIS A 18 -5.708 -0.924 -0.822 1.00 0.00 O ATOM 40 CB HIS A 18 -8.063 -1.340 -3.005 1.00 0.00 C ATOM 41 CG HIS A 18 -7.554 0.008 -3.449 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.406 0.697 -3.139 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.292 0.852 -4.272 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.456 1.926 -3.752 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.591 1.995 -4.413 1.00 0.00 N flip ATOM 0 H HIS A 18 -9.985 -1.036 -1.516 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.582 -2.530 -1.289 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.521 -2.129 -3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.114 -1.445 -3.273 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.645 0.354 -2.553 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.251 0.632 -4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.700 2.696 -3.700 1.00 0.00 H new ATOM 53 N LEU A 19 -7.254 0.602 -0.485 1.00 0.00 N ATOM 54 CA LEU A 19 -6.324 1.561 0.173 1.00 0.00 C ATOM 55 C LEU A 19 -5.424 0.771 1.108 1.00 0.00 C ATOM 56 O LEU A 19 -4.227 0.944 1.160 1.00 0.00 O ATOM 57 CB LEU A 19 -7.265 2.416 1.008 1.00 0.00 C ATOM 58 CG LEU A 19 -6.989 3.902 0.815 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.733 4.198 -0.662 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.216 4.681 1.279 1.00 0.00 C ATOM 0 H LEU A 19 -8.215 0.935 -0.565 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.704 2.135 -0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.297 2.198 0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.154 2.158 2.061 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.110 4.193 1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.537 5.262 -0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.870 3.626 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.609 3.917 -1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.040 5.749 1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.082 4.382 0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.405 4.470 2.332 1.00 0.00 H new ATOM 72 N GLU A 20 -6.045 -0.129 1.817 1.00 0.00 N ATOM 73 CA GLU A 20 -5.332 -1.027 2.750 1.00 0.00 C ATOM 74 C GLU A 20 -4.304 -1.832 1.963 1.00 0.00 C ATOM 75 O GLU A 20 -3.147 -1.923 2.335 1.00 0.00 O ATOM 76 CB GLU A 20 -6.470 -1.893 3.321 1.00 0.00 C ATOM 77 CG GLU A 20 -6.673 -3.184 2.518 1.00 0.00 C ATOM 78 CD GLU A 20 -7.623 -4.110 3.279 1.00 0.00 C ATOM 79 OE1 GLU A 20 -8.823 -3.913 3.172 1.00 0.00 O ATOM 80 OE2 GLU A 20 -7.136 -5.001 3.956 1.00 0.00 O ATOM 0 H GLU A 20 -7.053 -0.279 1.782 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.772 -0.533 3.544 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.249 -2.143 4.359 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.396 -1.318 3.322 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.082 -2.953 1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.716 -3.680 2.357 1.00 0.00 H new ATOM 87 N ASN A 21 -4.711 -2.362 0.842 1.00 0.00 N ATOM 88 CA ASN A 21 -3.742 -3.110 -0.022 1.00 0.00 C ATOM 89 C ASN A 21 -2.773 -2.096 -0.657 1.00 0.00 C ATOM 90 O ASN A 21 -1.605 -2.366 -0.844 1.00 0.00 O ATOM 91 CB ASN A 21 -4.591 -3.801 -1.094 1.00 0.00 C ATOM 92 CG ASN A 21 -5.278 -5.031 -0.492 1.00 0.00 C ATOM 93 OD1 ASN A 21 -4.665 -6.070 -0.342 1.00 0.00 O ATOM 94 ND2 ASN A 21 -6.532 -4.958 -0.137 1.00 0.00 N ATOM 0 H ASN A 21 -5.665 -2.312 0.485 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.152 -3.840 0.531 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.338 -3.109 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.963 -4.097 -1.934 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.996 -5.772 0.266 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.048 -4.087 -0.262 1.00 0.00 H new ATOM 101 N GLU A 22 -3.273 -0.917 -0.956 1.00 0.00 N ATOM 102 CA GLU A 22 -2.445 0.176 -1.549 1.00 0.00 C ATOM 103 C GLU A 22 -1.326 0.538 -0.593 1.00 0.00 C ATOM 104 O GLU A 22 -0.180 0.646 -0.969 1.00 0.00 O ATOM 105 CB GLU A 22 -3.397 1.376 -1.658 1.00 0.00 C ATOM 106 CG GLU A 22 -3.468 1.895 -3.084 1.00 0.00 C ATOM 107 CD GLU A 22 -2.080 2.296 -3.602 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.310 1.414 -3.946 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.821 3.485 -3.663 1.00 0.00 O ATOM 0 H GLU A 22 -4.250 -0.665 -0.807 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.009 -0.113 -2.506 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.393 1.085 -1.325 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.059 2.173 -0.995 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.892 1.128 -3.732 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.137 2.755 -3.127 1.00 0.00 H new ATOM 116 N VAL A 23 -1.672 0.740 0.647 1.00 0.00 N ATOM 117 CA VAL A 23 -0.644 1.106 1.659 1.00 0.00 C ATOM 118 C VAL A 23 0.483 0.068 1.628 1.00 0.00 C ATOM 119 O VAL A 23 1.648 0.408 1.664 1.00 0.00 O ATOM 120 CB VAL A 23 -1.373 1.106 3.007 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.369 1.377 4.128 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.443 2.204 3.007 1.00 0.00 C ATOM 0 H VAL A 23 -2.625 0.667 1.004 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.190 2.079 1.470 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.845 0.136 3.166 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.886 1.377 5.087 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.395 0.600 4.128 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.101 2.348 3.969 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.963 2.206 3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.970 3.173 2.849 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.158 2.015 2.207 1.00 0.00 H new ATOM 132 N ALA A 24 0.137 -1.193 1.513 1.00 0.00 N ATOM 133 CA ALA A 24 1.187 -2.255 1.424 1.00 0.00 C ATOM 134 C ALA A 24 1.913 -2.113 0.079 1.00 0.00 C ATOM 135 O ALA A 24 3.118 -2.251 -0.007 1.00 0.00 O ATOM 136 CB ALA A 24 0.432 -3.585 1.499 1.00 0.00 C ATOM 0 H ALA A 24 -0.825 -1.531 1.477 1.00 0.00 H new ATOM 0 HA ALA A 24 1.932 -2.187 2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.142 -4.410 1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.112 -3.642 2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.272 -3.651 0.669 1.00 0.00 H new ATOM 142 N ARG A 25 1.173 -1.801 -0.962 1.00 0.00 N ATOM 143 CA ARG A 25 1.782 -1.599 -2.316 1.00 0.00 C ATOM 144 C ARG A 25 2.782 -0.441 -2.250 1.00 0.00 C ATOM 145 O ARG A 25 3.890 -0.521 -2.746 1.00 0.00 O ATOM 146 CB ARG A 25 0.610 -1.204 -3.225 1.00 0.00 C ATOM 147 CG ARG A 25 -0.277 -2.417 -3.511 1.00 0.00 C ATOM 148 CD ARG A 25 -1.617 -1.946 -4.082 1.00 0.00 C ATOM 149 NE ARG A 25 -2.046 -3.021 -5.022 1.00 0.00 N ATOM 150 CZ ARG A 25 -3.290 -3.088 -5.411 1.00 0.00 C ATOM 151 NH1 ARG A 25 -3.696 -2.370 -6.427 1.00 0.00 N ATOM 152 NH2 ARG A 25 -4.130 -3.871 -4.786 1.00 0.00 N ATOM 0 H ARG A 25 0.161 -1.677 -0.929 1.00 0.00 H new ATOM 0 HA ARG A 25 2.304 -2.486 -2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.021 -0.419 -2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.990 -0.795 -4.161 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.217 -3.084 -4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.439 -2.986 -2.596 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.352 -1.800 -3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.511 -0.992 -4.598 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.368 -3.703 -5.361 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.040 -1.759 -6.914 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.668 -2.422 -6.732 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.813 -4.430 -3.994 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.102 -3.923 -5.091 1.00 0.00 H new ATOM 166 N LEU A 26 2.370 0.634 -1.634 1.00 0.00 N ATOM 167 CA LEU A 26 3.232 1.843 -1.496 1.00 0.00 C ATOM 168 C LEU A 26 4.406 1.562 -0.548 1.00 0.00 C ATOM 169 O LEU A 26 5.519 1.975 -0.799 1.00 0.00 O ATOM 170 CB LEU A 26 2.290 2.903 -0.904 1.00 0.00 C ATOM 171 CG LEU A 26 1.556 3.681 -2.012 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.517 2.885 -3.323 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.123 3.945 -1.553 1.00 0.00 C ATOM 0 H LEU A 26 1.447 0.726 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 26 3.674 2.159 -2.441 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.562 2.422 -0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.861 3.597 -0.287 1.00 0.00 H new ATOM 0 HG LEU A 26 2.090 4.614 -2.193 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.992 3.463 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.535 2.685 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.996 1.941 -3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.411 4.496 -2.327 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.381 2.996 -1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.137 4.532 -0.635 1.00 0.00 H new ATOM 185 N LYS A 27 4.164 0.858 0.532 1.00 0.00 N ATOM 186 CA LYS A 27 5.269 0.542 1.495 1.00 0.00 C ATOM 187 C LYS A 27 6.279 -0.438 0.870 1.00 0.00 C ATOM 188 O LYS A 27 7.372 -0.613 1.376 1.00 0.00 O ATOM 189 CB LYS A 27 4.576 -0.102 2.701 1.00 0.00 C ATOM 190 CG LYS A 27 5.417 0.126 3.960 1.00 0.00 C ATOM 191 CD LYS A 27 4.566 -0.159 5.202 1.00 0.00 C ATOM 192 CE LYS A 27 3.702 1.064 5.526 1.00 0.00 C ATOM 193 NZ LYS A 27 2.506 0.521 6.232 1.00 0.00 N ATOM 0 H LYS A 27 3.249 0.488 0.789 1.00 0.00 H new ATOM 0 HA LYS A 27 5.831 1.434 1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.582 0.326 2.833 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.443 -1.170 2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.292 -0.524 3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.783 1.152 3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.932 -1.029 5.029 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.209 -0.397 6.049 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.242 1.773 6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.416 1.596 4.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.868 1.302 6.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.007 -0.145 5.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.808 0.026 7.096 1.00 0.00 H new ATOM 207 N LYS A 28 5.926 -1.072 -0.224 1.00 0.00 N ATOM 208 CA LYS A 28 6.864 -2.031 -0.879 1.00 0.00 C ATOM 209 C LYS A 28 7.738 -1.292 -1.897 1.00 0.00 C ATOM 210 O LYS A 28 8.939 -1.479 -1.947 1.00 0.00 O ATOM 211 CB LYS A 28 5.967 -3.055 -1.581 1.00 0.00 C ATOM 212 CG LYS A 28 6.760 -4.337 -1.849 1.00 0.00 C ATOM 213 CD LYS A 28 5.830 -5.547 -1.742 1.00 0.00 C ATOM 214 CE LYS A 28 6.355 -6.679 -2.632 1.00 0.00 C ATOM 215 NZ LYS A 28 5.357 -7.778 -2.492 1.00 0.00 N ATOM 0 H LYS A 28 5.025 -0.964 -0.690 1.00 0.00 H new ATOM 0 HA LYS A 28 7.536 -2.507 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.098 -3.276 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.594 -2.644 -2.519 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.210 -4.298 -2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.576 -4.428 -1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.771 -5.882 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.820 -5.270 -2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.443 -6.356 -3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.346 -7.003 -2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.650 -8.589 -3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.299 -8.070 -1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.425 -7.443 -2.809 1.00 0.00 H new