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 -123:sc= 0.753 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -13! C(o=-17!,f=-12!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.104 F(o=-0.77,f=-0.1) 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 -10.588 -0.740 2.461 1.00 0.00 N ATOM 16 CA TYR A 17 -10.649 -0.603 0.965 1.00 0.00 C ATOM 17 C TYR A 17 -9.293 -1.018 0.350 1.00 0.00 C ATOM 18 O TYR A 17 -8.302 -1.222 1.053 1.00 0.00 O ATOM 19 CB TYR A 17 -10.972 0.911 0.775 1.00 0.00 C ATOM 20 CG TYR A 17 -10.704 1.433 -0.627 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.229 0.797 -1.756 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.938 2.597 -0.784 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.992 1.326 -3.026 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.691 3.117 -2.050 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.222 2.483 -3.176 1.00 0.00 C ATOM 26 OH TYR A 17 -10.018 3.015 -4.432 1.00 0.00 O ATOM 0 HA TYR A 17 -11.386 -1.237 0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.020 1.081 1.020 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.381 1.489 1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.817 -0.102 -1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.536 3.094 0.086 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.406 0.839 -3.897 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.091 4.008 -2.162 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.056 3.069 -4.612 1.00 0.00 H new ATOM 36 N HIS A 18 -9.211 -1.147 -0.951 1.00 0.00 N ATOM 37 CA HIS A 18 -7.900 -1.503 -1.546 1.00 0.00 C ATOM 38 C HIS A 18 -6.861 -0.556 -0.973 1.00 0.00 C ATOM 39 O HIS A 18 -5.723 -0.898 -0.873 1.00 0.00 O ATOM 40 CB HIS A 18 -8.055 -1.359 -3.063 1.00 0.00 C ATOM 41 CG HIS A 18 -7.562 -0.010 -3.518 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.418 0.690 -3.221 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.313 0.821 -4.346 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.479 1.912 -3.847 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.620 1.967 -4.504 1.00 0.00 N flip ATOM 0 H HIS A 18 -9.980 -1.023 -1.609 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.580 -2.521 -1.321 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.496 -2.146 -3.568 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.102 -1.483 -3.341 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.652 0.359 -2.635 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.274 0.590 -4.782 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.728 2.687 -3.808 1.00 0.00 H new ATOM 53 N LEU A 19 -7.280 0.619 -0.552 1.00 0.00 N ATOM 54 CA LEU A 19 -6.349 1.586 0.092 1.00 0.00 C ATOM 55 C LEU A 19 -5.470 0.814 1.063 1.00 0.00 C ATOM 56 O LEU A 19 -4.274 0.982 1.130 1.00 0.00 O ATOM 57 CB LEU A 19 -7.285 2.480 0.885 1.00 0.00 C ATOM 58 CG LEU A 19 -6.979 3.956 0.647 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.730 4.202 -0.841 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.185 4.776 1.100 1.00 0.00 C ATOM 0 H LEU A 19 -8.243 0.946 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.713 2.131 -0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.317 2.271 0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.193 2.254 1.947 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.090 4.245 1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.512 5.258 -1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.883 3.601 -1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.617 3.923 -1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.986 5.835 0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.063 4.480 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.368 4.599 2.160 1.00 0.00 H new ATOM 72 N GLU A 20 -6.105 -0.068 1.785 1.00 0.00 N ATOM 73 CA GLU A 20 -5.404 -0.943 2.751 1.00 0.00 C ATOM 74 C GLU A 20 -4.368 -1.765 1.991 1.00 0.00 C ATOM 75 O GLU A 20 -3.221 -1.864 2.388 1.00 0.00 O ATOM 76 CB GLU A 20 -6.555 -1.786 3.337 1.00 0.00 C ATOM 77 CG GLU A 20 -6.546 -3.242 2.841 1.00 0.00 C ATOM 78 CD GLU A 20 -5.446 -4.043 3.549 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.410 -4.018 4.770 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.664 -4.676 2.858 1.00 0.00 O ATOM 0 H GLU A 20 -7.113 -0.218 1.739 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.850 -0.436 3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.487 -1.778 4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.507 -1.324 3.074 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.516 -3.702 3.027 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.384 -3.264 1.763 1.00 0.00 H new ATOM 87 N ASN A 21 -4.758 -2.301 0.866 1.00 0.00 N ATOM 88 CA ASN A 21 -3.778 -3.066 0.028 1.00 0.00 C ATOM 89 C ASN A 21 -2.799 -2.064 -0.614 1.00 0.00 C ATOM 90 O ASN A 21 -1.629 -2.340 -0.783 1.00 0.00 O ATOM 91 CB ASN A 21 -4.613 -3.776 -1.043 1.00 0.00 C ATOM 92 CG ASN A 21 -5.281 -5.012 -0.435 1.00 0.00 C ATOM 93 OD1 ASN A 21 -6.523 -4.940 -0.034 1.00 0.00 O flip ATOM 94 ND2 ASN A 21 -4.668 -6.055 -0.323 1.00 0.00 N flip ATOM 0 H ASN A 21 -5.704 -2.246 0.489 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.196 -3.786 0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.370 -3.098 -1.438 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.978 -4.067 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.699 -6.113 -0.635 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.123 -6.873 0.083 1.00 0.00 H new ATOM 101 N GLU A 22 -3.293 -0.891 -0.941 1.00 0.00 N ATOM 102 CA GLU A 22 -2.458 0.191 -1.546 1.00 0.00 C ATOM 103 C GLU A 22 -1.351 0.573 -0.582 1.00 0.00 C ATOM 104 O GLU A 22 -0.200 0.675 -0.946 1.00 0.00 O ATOM 105 CB GLU A 22 -3.410 1.386 -1.693 1.00 0.00 C ATOM 106 CG GLU A 22 -3.445 1.887 -3.127 1.00 0.00 C ATOM 107 CD GLU A 22 -2.050 2.323 -3.597 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.226 1.460 -3.856 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.837 3.518 -3.706 1.00 0.00 O ATOM 0 H GLU A 22 -4.271 -0.635 -0.808 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.009 -0.116 -2.491 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.413 1.095 -1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.092 2.191 -1.031 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.823 1.101 -3.781 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.137 2.726 -3.205 1.00 0.00 H new ATOM 116 N VAL A 23 -1.711 0.794 0.649 1.00 0.00 N ATOM 117 CA VAL A 23 -0.694 1.176 1.667 1.00 0.00 C ATOM 118 C VAL A 23 0.419 0.122 1.679 1.00 0.00 C ATOM 119 O VAL A 23 1.589 0.446 1.731 1.00 0.00 O ATOM 120 CB VAL A 23 -1.443 1.221 3.004 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.455 1.516 4.133 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.506 2.327 2.957 1.00 0.00 C ATOM 0 H VAL A 23 -2.668 0.727 0.996 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.225 2.138 1.461 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.924 0.259 3.183 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.988 1.548 5.083 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.302 0.733 4.168 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.026 2.478 3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.039 2.360 3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.024 3.288 2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.211 2.120 2.152 1.00 0.00 H new ATOM 132 N ALA A 24 0.056 -1.136 1.580 1.00 0.00 N ATOM 133 CA ALA A 24 1.089 -2.216 1.530 1.00 0.00 C ATOM 134 C ALA A 24 1.843 -2.107 0.199 1.00 0.00 C ATOM 135 O ALA A 24 3.046 -2.279 0.138 1.00 0.00 O ATOM 136 CB ALA A 24 0.310 -3.532 1.609 1.00 0.00 C ATOM 0 H ALA A 24 -0.910 -1.459 1.532 1.00 0.00 H new ATOM 0 HA ALA A 24 1.819 -2.148 2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.007 -4.370 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.255 -3.565 2.541 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.377 -3.599 0.765 1.00 0.00 H new ATOM 142 N ARG A 25 1.132 -1.784 -0.859 1.00 0.00 N ATOM 143 CA ARG A 25 1.775 -1.612 -2.200 1.00 0.00 C ATOM 144 C ARG A 25 2.785 -0.466 -2.124 1.00 0.00 C ATOM 145 O ARG A 25 3.925 -0.588 -2.531 1.00 0.00 O ATOM 146 CB ARG A 25 0.627 -1.223 -3.146 1.00 0.00 C ATOM 147 CG ARG A 25 -0.242 -2.443 -3.453 1.00 0.00 C ATOM 148 CD ARG A 25 -1.526 -1.992 -4.155 1.00 0.00 C ATOM 149 NE ARG A 25 -1.910 -3.134 -5.030 1.00 0.00 N ATOM 150 CZ ARG A 25 -1.856 -3.009 -6.330 1.00 0.00 C ATOM 151 NH1 ARG A 25 -0.745 -3.276 -6.966 1.00 0.00 N ATOM 152 NH2 ARG A 25 -2.914 -2.619 -6.993 1.00 0.00 N ATOM 0 H ARG A 25 0.124 -1.631 -0.848 1.00 0.00 H new ATOM 0 HA ARG A 25 2.296 -2.509 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.020 -0.441 -2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.032 -0.814 -4.072 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.305 -3.142 -4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.485 -2.971 -2.531 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.311 -1.766 -3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.359 -1.087 -4.739 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.215 -4.014 -4.615 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.079 -3.582 -6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.702 -3.179 -7.980 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.780 -2.413 -6.496 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.873 -2.521 -8.007 1.00 0.00 H new ATOM 166 N LEU A 26 2.349 0.646 -1.590 1.00 0.00 N ATOM 167 CA LEU A 26 3.224 1.846 -1.445 1.00 0.00 C ATOM 168 C LEU A 26 4.378 1.558 -0.475 1.00 0.00 C ATOM 169 O LEU A 26 5.462 2.088 -0.622 1.00 0.00 O ATOM 170 CB LEU A 26 2.285 2.921 -0.876 1.00 0.00 C ATOM 171 CG LEU A 26 1.636 3.750 -2.000 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.695 3.014 -3.345 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.174 4.002 -1.639 1.00 0.00 C ATOM 0 H LEU A 26 1.399 0.774 -1.240 1.00 0.00 H new ATOM 0 HA LEU A 26 3.686 2.149 -2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.508 2.447 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.844 3.580 -0.212 1.00 0.00 H new ATOM 0 HG LEU A 26 2.183 4.688 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.228 3.627 -4.116 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.735 2.826 -3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.164 2.066 -3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.299 4.589 -2.426 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.345 3.049 -1.535 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.121 4.549 -0.698 1.00 0.00 H new ATOM 185 N LYS A 27 4.157 0.716 0.507 1.00 0.00 N ATOM 186 CA LYS A 27 5.247 0.383 1.478 1.00 0.00 C ATOM 187 C LYS A 27 6.305 -0.501 0.800 1.00 0.00 C ATOM 188 O LYS A 27 7.467 -0.476 1.161 1.00 0.00 O ATOM 189 CB LYS A 27 4.554 -0.377 2.613 1.00 0.00 C ATOM 190 CG LYS A 27 5.517 -0.532 3.795 1.00 0.00 C ATOM 191 CD LYS A 27 5.977 -1.990 3.895 1.00 0.00 C ATOM 192 CE LYS A 27 6.636 -2.229 5.258 1.00 0.00 C ATOM 193 NZ LYS A 27 5.537 -2.708 6.146 1.00 0.00 N ATOM 0 H LYS A 27 3.268 0.245 0.678 1.00 0.00 H new ATOM 0 HA LYS A 27 5.762 1.272 1.843 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.659 0.159 2.929 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.232 -1.358 2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.378 0.123 3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.025 -0.231 4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.126 -2.660 3.769 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.682 -2.215 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.434 -2.968 5.185 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.084 -1.314 5.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.915 -2.892 7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.795 -1.982 6.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.134 -3.585 5.758 1.00 0.00 H new ATOM 207 N LYS A 28 5.910 -1.271 -0.186 1.00 0.00 N ATOM 208 CA LYS A 28 6.884 -2.152 -0.901 1.00 0.00 C ATOM 209 C LYS A 28 7.684 -1.327 -1.913 1.00 0.00 C ATOM 210 O LYS A 28 8.896 -1.415 -1.978 1.00 0.00 O ATOM 211 CB LYS A 28 6.028 -3.205 -1.613 1.00 0.00 C ATOM 212 CG LYS A 28 6.794 -4.528 -1.682 1.00 0.00 C ATOM 213 CD LYS A 28 5.830 -5.655 -2.064 1.00 0.00 C ATOM 214 CE LYS A 28 6.616 -6.954 -2.276 1.00 0.00 C ATOM 215 NZ LYS A 28 6.588 -7.649 -0.957 1.00 0.00 N ATOM 0 H LYS A 28 4.950 -1.326 -0.527 1.00 0.00 H new ATOM 0 HA LYS A 28 7.603 -2.613 -0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.088 -3.345 -1.080 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.777 -2.866 -2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.598 -4.458 -2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.259 -4.743 -0.720 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.086 -5.792 -1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.290 -5.392 -2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.161 -7.567 -3.054 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.639 -6.748 -2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.107 -8.547 -1.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.035 -7.046 -0.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.602 -7.839 -0.686 1.00 0.00 H new