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 165:sc= -2.27! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -16! C(o=-18!,f=-14!) USER MOD Single : A 21 ASN : amide:sc= 0.273 K(o=0.27,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 134:sc= 0.206 (180deg=-0.151) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.340 -0.609 2.582 1.00 0.00 N ATOM 16 CA TYR A 17 -10.576 -0.624 1.106 1.00 0.00 C ATOM 17 C TYR A 17 -9.255 -1.040 0.437 1.00 0.00 C ATOM 18 O TYR A 17 -8.244 -1.222 1.116 1.00 0.00 O ATOM 19 CB TYR A 17 -10.966 0.862 0.842 1.00 0.00 C ATOM 20 CG TYR A 17 -10.691 1.361 -0.567 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.239 0.729 -1.685 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.903 2.509 -0.737 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.992 1.237 -2.961 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.671 3.025 -2.009 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.215 2.387 -3.125 1.00 0.00 C ATOM 26 OH TYR A 17 -10.019 2.909 -4.387 1.00 0.00 O ATOM 0 HA TYR A 17 -11.334 -1.309 0.727 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.028 0.986 1.054 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.425 1.494 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.853 -0.151 -1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.473 2.996 0.126 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.403 0.739 -3.826 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.072 3.916 -2.132 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.669 3.821 -4.313 1.00 0.00 H new ATOM 36 N HIS A 18 -9.205 -1.191 -0.864 1.00 0.00 N ATOM 37 CA HIS A 18 -7.897 -1.544 -1.479 1.00 0.00 C ATOM 38 C HIS A 18 -6.853 -0.600 -0.907 1.00 0.00 C ATOM 39 O HIS A 18 -5.715 -0.944 -0.811 1.00 0.00 O ATOM 40 CB HIS A 18 -8.061 -1.389 -2.991 1.00 0.00 C ATOM 41 CG HIS A 18 -7.558 -0.042 -3.444 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.299 0.792 -4.275 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.415 0.656 -3.135 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.602 1.939 -4.423 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.468 1.880 -3.757 1.00 0.00 N ATOM 0 H HIS A 18 -9.990 -1.088 -1.507 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.579 -2.565 -1.267 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.513 -2.179 -3.505 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.111 -1.501 -3.262 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.203 0.577 -4.695 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.610 0.302 -2.508 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.929 2.787 -5.007 1.00 0.00 H new ATOM 53 N LEU A 19 -7.272 0.573 -0.479 1.00 0.00 N ATOM 54 CA LEU A 19 -6.347 1.541 0.174 1.00 0.00 C ATOM 55 C LEU A 19 -5.443 0.759 1.112 1.00 0.00 C ATOM 56 O LEU A 19 -4.246 0.934 1.160 1.00 0.00 O ATOM 57 CB LEU A 19 -7.292 2.396 1.003 1.00 0.00 C ATOM 58 CG LEU A 19 -7.026 3.884 0.799 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.762 4.169 -0.679 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.263 4.657 1.248 1.00 0.00 C ATOM 0 H LEU A 19 -8.235 0.899 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.729 2.115 -0.517 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.323 2.169 0.731 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.179 2.147 2.058 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.154 4.187 1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.573 5.234 -0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.893 3.601 -1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.632 3.876 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.094 5.725 1.111 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.122 4.346 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.457 4.453 2.301 1.00 0.00 H new ATOM 72 N GLU A 20 -6.059 -0.140 1.827 1.00 0.00 N ATOM 73 CA GLU A 20 -5.342 -1.032 2.763 1.00 0.00 C ATOM 74 C GLU A 20 -4.310 -1.832 1.975 1.00 0.00 C ATOM 75 O GLU A 20 -3.150 -1.911 2.341 1.00 0.00 O ATOM 76 CB GLU A 20 -6.473 -1.902 3.336 1.00 0.00 C ATOM 77 CG GLU A 20 -6.660 -3.206 2.549 1.00 0.00 C ATOM 78 CD GLU A 20 -7.600 -4.135 3.320 1.00 0.00 C ATOM 79 OE1 GLU A 20 -8.802 -3.958 3.204 1.00 0.00 O ATOM 80 OE2 GLU A 20 -7.102 -5.005 4.015 1.00 0.00 O ATOM 0 H GLU A 20 -7.067 -0.293 1.795 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.786 -0.534 3.557 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.255 -2.137 4.378 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.405 -1.337 3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.071 -2.992 1.562 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.697 -3.692 2.395 1.00 0.00 H new ATOM 87 N ASN A 21 -4.719 -2.371 0.858 1.00 0.00 N ATOM 88 CA ASN A 21 -3.751 -3.115 -0.009 1.00 0.00 C ATOM 89 C ASN A 21 -2.783 -2.098 -0.642 1.00 0.00 C ATOM 90 O ASN A 21 -1.612 -2.367 -0.822 1.00 0.00 O ATOM 91 CB ASN A 21 -4.602 -3.801 -1.082 1.00 0.00 C ATOM 92 CG ASN A 21 -3.801 -4.936 -1.724 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.009 -4.707 -2.616 1.00 0.00 O ATOM 94 ND2 ASN A 21 -3.974 -6.161 -1.305 1.00 0.00 N ATOM 0 H ASN A 21 -5.676 -2.331 0.507 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.159 -3.847 0.541 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.517 -4.194 -0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.900 -3.078 -1.841 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.444 -6.924 -1.727 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.639 -6.355 -0.556 1.00 0.00 H new ATOM 101 N GLU A 22 -3.284 -0.922 -0.946 1.00 0.00 N ATOM 102 CA GLU A 22 -2.452 0.169 -1.537 1.00 0.00 C ATOM 103 C GLU A 22 -1.339 0.526 -0.576 1.00 0.00 C ATOM 104 O GLU A 22 -0.190 0.614 -0.941 1.00 0.00 O ATOM 105 CB GLU A 22 -3.398 1.373 -1.653 1.00 0.00 C ATOM 106 CG GLU A 22 -3.479 1.875 -3.084 1.00 0.00 C ATOM 107 CD GLU A 22 -2.095 2.271 -3.617 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.320 1.384 -3.938 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.843 3.460 -3.714 1.00 0.00 O ATOM 0 H GLU A 22 -4.262 -0.670 -0.804 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.014 -0.121 -2.492 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.393 1.091 -1.307 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.050 2.176 -1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.907 1.100 -3.720 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.149 2.734 -3.133 1.00 0.00 H new ATOM 116 N VAL A 23 -1.694 0.748 0.660 1.00 0.00 N ATOM 117 CA VAL A 23 -0.671 1.113 1.677 1.00 0.00 C ATOM 118 C VAL A 23 0.465 0.086 1.640 1.00 0.00 C ATOM 119 O VAL A 23 1.627 0.438 1.688 1.00 0.00 O ATOM 120 CB VAL A 23 -1.403 1.098 3.024 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.406 1.374 4.150 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.486 2.185 3.027 1.00 0.00 C ATOM 0 H VAL A 23 -2.651 0.692 1.009 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.224 2.091 1.496 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.863 0.122 3.176 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.927 1.363 5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.367 0.605 4.148 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.054 2.351 3.998 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.008 2.176 3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.023 3.160 2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.197 1.992 2.224 1.00 0.00 H new ATOM 132 N ALA A 24 0.134 -1.177 1.509 1.00 0.00 N ATOM 133 CA ALA A 24 1.198 -2.224 1.412 1.00 0.00 C ATOM 134 C ALA A 24 1.927 -2.059 0.071 1.00 0.00 C ATOM 135 O ALA A 24 3.136 -2.159 -0.009 1.00 0.00 O ATOM 136 CB ALA A 24 0.460 -3.564 1.470 1.00 0.00 C ATOM 0 H ALA A 24 -0.823 -1.526 1.465 1.00 0.00 H new ATOM 0 HA ALA A 24 1.940 -2.154 2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.180 -4.379 1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.086 -3.638 2.410 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.240 -3.630 0.637 1.00 0.00 H new ATOM 142 N ARG A 25 1.183 -1.773 -0.973 1.00 0.00 N ATOM 143 CA ARG A 25 1.789 -1.554 -2.327 1.00 0.00 C ATOM 144 C ARG A 25 2.754 -0.368 -2.271 1.00 0.00 C ATOM 145 O ARG A 25 3.855 -0.412 -2.786 1.00 0.00 O ATOM 146 CB ARG A 25 0.606 -1.188 -3.237 1.00 0.00 C ATOM 147 CG ARG A 25 -0.239 -2.426 -3.535 1.00 0.00 C ATOM 148 CD ARG A 25 -1.494 -2.012 -4.309 1.00 0.00 C ATOM 149 NE ARG A 25 -1.945 -3.250 -5.007 1.00 0.00 N ATOM 150 CZ ARG A 25 -1.615 -3.455 -6.255 1.00 0.00 C ATOM 151 NH1 ARG A 25 -2.323 -2.917 -7.214 1.00 0.00 N ATOM 152 NH2 ARG A 25 -0.578 -4.198 -6.543 1.00 0.00 N ATOM 0 H ARG A 25 0.168 -1.681 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 25 2.337 -2.429 -2.677 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.009 -0.427 -2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.975 -0.758 -4.169 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.340 -3.143 -4.117 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.519 -2.921 -2.605 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.265 -1.635 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.274 -1.216 -5.020 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.512 -3.937 -4.510 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.132 -2.338 -6.988 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.066 -3.076 -8.188 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.027 -4.617 -5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.320 -4.358 -7.517 1.00 0.00 H new ATOM 166 N LEU A 26 2.315 0.692 -1.651 1.00 0.00 N ATOM 167 CA LEU A 26 3.138 1.930 -1.533 1.00 0.00 C ATOM 168 C LEU A 26 4.302 1.718 -0.554 1.00 0.00 C ATOM 169 O LEU A 26 5.367 2.281 -0.723 1.00 0.00 O ATOM 170 CB LEU A 26 2.149 2.979 -1.009 1.00 0.00 C ATOM 171 CG LEU A 26 1.003 3.143 -2.012 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.233 3.676 -1.287 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.417 4.119 -3.114 1.00 0.00 C ATOM 0 H LEU A 26 1.397 0.754 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 26 3.597 2.228 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.757 2.673 -0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.657 3.932 -0.861 1.00 0.00 H new ATOM 0 HG LEU A 26 0.772 2.177 -2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.050 3.794 -1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.529 2.974 -0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.003 4.641 -0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.599 4.233 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.652 5.088 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.296 3.733 -3.630 1.00 0.00 H new ATOM 185 N LYS A 27 4.113 0.903 0.457 1.00 0.00 N ATOM 186 CA LYS A 27 5.216 0.645 1.435 1.00 0.00 C ATOM 187 C LYS A 27 6.240 -0.345 0.848 1.00 0.00 C ATOM 188 O LYS A 27 7.328 -0.500 1.370 1.00 0.00 O ATOM 189 CB LYS A 27 4.529 0.041 2.663 1.00 0.00 C ATOM 190 CG LYS A 27 5.469 0.117 3.872 1.00 0.00 C ATOM 191 CD LYS A 27 5.995 -1.281 4.205 1.00 0.00 C ATOM 192 CE LYS A 27 5.037 -1.974 5.179 1.00 0.00 C ATOM 193 NZ LYS A 27 5.658 -3.299 5.462 1.00 0.00 N ATOM 0 H LYS A 27 3.243 0.406 0.646 1.00 0.00 H new ATOM 0 HA LYS A 27 5.764 1.555 1.680 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.604 0.578 2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.257 -0.996 2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.301 0.787 3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.940 0.531 4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.092 -1.871 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.989 -1.211 4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.916 -1.393 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.046 -2.089 4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.056 -3.830 6.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.754 -3.834 4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.598 -3.159 5.885 1.00 0.00 H new ATOM 207 N LYS A 28 5.903 -1.006 -0.237 1.00 0.00 N ATOM 208 CA LYS A 28 6.855 -1.976 -0.860 1.00 0.00 C ATOM 209 C LYS A 28 7.729 -1.257 -1.889 1.00 0.00 C ATOM 210 O LYS A 28 8.931 -1.437 -1.928 1.00 0.00 O ATOM 211 CB LYS A 28 5.975 -3.030 -1.541 1.00 0.00 C ATOM 212 CG LYS A 28 6.347 -4.423 -1.026 1.00 0.00 C ATOM 213 CD LYS A 28 5.339 -4.865 0.040 1.00 0.00 C ATOM 214 CE LYS A 28 4.345 -5.860 -0.571 1.00 0.00 C ATOM 215 NZ LYS A 28 3.078 -5.094 -0.745 1.00 0.00 N ATOM 0 H LYS A 28 5.007 -0.913 -0.716 1.00 0.00 H new ATOM 0 HA LYS A 28 7.524 -2.427 -0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.924 -2.826 -1.339 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.106 -2.984 -2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.355 -5.136 -1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.353 -4.410 -0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.861 -5.326 0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.807 -3.999 0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.708 -6.242 -1.525 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.198 -6.720 0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.689 -5.277 -1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.390 -5.392 -0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.270 -4.077 -0.641 1.00 0.00 H new