USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.512 X(o=-0.51,f=-0.068) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.174 1.715 -0.009 1.00 0.00 N ATOM 8 CA ALA A 24 3.179 2.785 0.309 1.00 0.00 C ATOM 9 C ALA A 24 4.418 2.627 -0.587 1.00 0.00 C ATOM 10 O ALA A 24 5.555 2.575 -0.159 1.00 0.00 O ATOM 11 CB ALA A 24 3.550 2.657 1.793 1.00 0.00 C ATOM 0 HA ALA A 24 2.762 3.774 0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.280 3.423 2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.656 2.785 2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.977 1.671 1.978 1.00 0.00 H new ATOM 17 N ARG A 25 4.106 2.564 -1.849 1.00 0.00 N ATOM 18 CA ARG A 25 5.119 2.410 -2.938 1.00 0.00 C ATOM 19 C ARG A 25 6.291 3.382 -2.773 1.00 0.00 C ATOM 20 O ARG A 25 7.442 2.999 -2.715 1.00 0.00 O ATOM 21 CB ARG A 25 4.399 2.649 -4.271 1.00 0.00 C ATOM 22 CG ARG A 25 3.348 1.539 -4.511 1.00 0.00 C ATOM 23 CD ARG A 25 2.408 1.970 -5.653 1.00 0.00 C ATOM 24 NE ARG A 25 3.241 2.478 -6.803 1.00 0.00 N ATOM 25 CZ ARG A 25 3.159 3.695 -7.286 1.00 0.00 C ATOM 26 NH1 ARG A 25 2.330 4.559 -6.771 1.00 0.00 N ATOM 27 NH2 ARG A 25 3.926 4.014 -8.289 1.00 0.00 N ATOM 0 H ARG A 25 3.146 2.615 -2.188 1.00 0.00 H new ATOM 0 HA ARG A 25 5.547 1.408 -2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.914 3.625 -4.262 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.121 2.660 -5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.843 0.602 -4.765 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.776 1.360 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.794 1.129 -5.974 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.727 2.748 -5.308 1.00 0.00 H new ATOM 0 HE ARG A 25 3.909 1.837 -7.231 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.737 4.291 -5.985 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.274 5.503 -7.154 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.569 3.325 -8.679 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.884 4.953 -8.685 1.00 0.00 H new ATOM 41 N HIS A 26 5.950 4.642 -2.687 1.00 0.00 N ATOM 42 CA HIS A 26 7.011 5.691 -2.531 1.00 0.00 C ATOM 43 C HIS A 26 7.768 5.531 -1.205 1.00 0.00 C ATOM 44 O HIS A 26 8.722 6.231 -0.940 1.00 0.00 O ATOM 45 CB HIS A 26 6.345 7.090 -2.593 1.00 0.00 C ATOM 46 CG HIS A 26 7.387 8.211 -2.775 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.068 9.459 -2.597 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.714 8.122 -3.133 1.00 0.00 C ATOM 49 CE1 HIS A 26 8.198 10.067 -2.854 1.00 0.00 C ATOM 50 NE2 HIS A 26 9.223 9.324 -3.181 1.00 0.00 N ATOM 0 H HIS A 26 4.992 4.991 -2.717 1.00 0.00 H new ATOM 0 HA HIS A 26 7.734 5.580 -3.339 1.00 0.00 H new ATOM 0 HB2 HIS A 26 5.633 7.118 -3.418 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.779 7.264 -1.678 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.248 7.206 -3.341 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.281 11.142 -2.798 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.174 9.609 -3.414 1.00 0.00 H new ATOM 58 N TYR A 27 7.321 4.601 -0.411 1.00 0.00 N ATOM 59 CA TYR A 27 7.954 4.332 0.920 1.00 0.00 C ATOM 60 C TYR A 27 8.580 2.932 0.922 1.00 0.00 C ATOM 61 O TYR A 27 8.897 2.378 1.958 1.00 0.00 O ATOM 62 CB TYR A 27 6.860 4.422 1.974 1.00 0.00 C ATOM 63 CG TYR A 27 7.383 5.030 3.276 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.472 6.401 3.409 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.765 4.223 4.328 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.935 6.958 4.582 1.00 0.00 C ATOM 67 CE2 TYR A 27 8.228 4.783 5.502 1.00 0.00 C ATOM 68 CZ TYR A 27 8.315 6.156 5.635 1.00 0.00 C ATOM 69 OH TYR A 27 8.768 6.744 6.797 1.00 0.00 O ATOM 0 H TYR A 27 6.526 4.000 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 27 8.741 5.056 1.129 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.037 5.027 1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.461 3.427 2.171 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.177 7.041 2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.702 3.149 4.233 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.000 8.032 4.676 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.524 4.144 6.321 1.00 0.00 H new ATOM 0 HH TYR A 27 8.997 6.048 7.448 1.00 0.00 H new ATOM 79 N LYS A 28 8.752 2.398 -0.251 1.00 0.00 N ATOM 80 CA LYS A 28 9.351 1.029 -0.368 1.00 0.00 C ATOM 81 C LYS A 28 10.887 1.138 -0.340 1.00 0.00 C ATOM 82 O LYS A 28 11.527 0.382 0.364 1.00 0.00 O ATOM 83 CB LYS A 28 8.842 0.390 -1.703 1.00 0.00 C ATOM 84 CG LYS A 28 8.764 -1.172 -1.636 1.00 0.00 C ATOM 85 CD LYS A 28 10.134 -1.856 -1.386 1.00 0.00 C ATOM 86 CE LYS A 28 11.113 -1.543 -2.530 1.00 0.00 C ATOM 87 NZ LYS A 28 12.420 -2.224 -2.244 1.00 0.00 N ATOM 0 H LYS A 28 8.507 2.843 -1.136 1.00 0.00 H new ATOM 0 HA LYS A 28 9.051 0.394 0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.855 0.789 -1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.506 0.682 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.075 -1.459 -0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.346 -1.546 -2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.551 -1.512 -0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.998 -2.934 -1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.707 -1.889 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.259 -0.466 -2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.093 -2.021 -3.011 1.00 0.00 H new ATOM 99 N ASN A 29 11.415 2.084 -1.082 1.00 0.00 N ATOM 100 CA ASN A 29 12.904 2.336 -1.188 1.00 0.00 C ATOM 101 C ASN A 29 13.638 1.903 0.105 1.00 0.00 C ATOM 102 O ASN A 29 14.571 1.122 0.096 1.00 0.00 O ATOM 103 CB ASN A 29 13.111 3.865 -1.471 1.00 0.00 C ATOM 104 CG ASN A 29 14.195 4.098 -2.540 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.351 3.796 -2.345 1.00 0.00 O ATOM 106 ND2 ASN A 29 13.893 4.633 -3.689 1.00 0.00 N ATOM 0 H ASN A 29 10.855 2.723 -1.646 1.00 0.00 H new ATOM 0 HA ASN A 29 13.327 1.744 -2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.171 4.306 -1.802 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.393 4.372 -0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.620 4.784 -4.388 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.929 4.900 -3.889 1.00 0.00 H new ATOM 113 N LEU A 30 13.166 2.438 1.196 1.00 0.00 N ATOM 114 CA LEU A 30 13.725 2.151 2.555 1.00 0.00 C ATOM 115 C LEU A 30 14.018 0.654 2.816 1.00 0.00 C ATOM 116 O LEU A 30 15.083 0.278 3.271 1.00 0.00 O ATOM 117 CB LEU A 30 12.725 2.671 3.619 1.00 0.00 C ATOM 118 CG LEU A 30 12.679 4.233 3.732 1.00 0.00 C ATOM 119 CD1 LEU A 30 14.027 4.790 4.262 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.343 4.923 2.387 1.00 0.00 C ATOM 0 H LEU A 30 12.382 3.091 1.204 1.00 0.00 H new ATOM 0 HA LEU A 30 14.686 2.661 2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.728 2.304 3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.992 2.253 4.590 1.00 0.00 H new ATOM 0 HG LEU A 30 11.878 4.459 4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.970 5.876 4.331 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.230 4.373 5.249 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.829 4.512 3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.325 6.004 2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.100 4.665 1.647 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.366 4.586 2.039 1.00 0.00 H new ATOM 132 N ILE A 31 13.056 -0.179 2.518 1.00 0.00 N ATOM 133 CA ILE A 31 13.233 -1.650 2.744 1.00 0.00 C ATOM 134 C ILE A 31 14.452 -2.199 2.015 1.00 0.00 C ATOM 135 O ILE A 31 14.951 -3.258 2.338 1.00 0.00 O ATOM 136 CB ILE A 31 11.901 -2.362 2.286 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.717 -2.089 3.273 1.00 0.00 C ATOM 138 CG2 ILE A 31 12.061 -3.902 2.199 1.00 0.00 C ATOM 139 CD1 ILE A 31 10.339 -0.594 3.390 1.00 0.00 C ATOM 0 H ILE A 31 12.154 0.093 2.128 1.00 0.00 H new ATOM 0 HA ILE A 31 13.419 -1.845 3.800 1.00 0.00 H new ATOM 0 HB ILE A 31 11.684 -1.944 1.303 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.843 -2.651 2.943 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.984 -2.466 4.260 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.119 -4.348 1.880 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.841 -4.147 1.478 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.336 -4.295 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.512 -0.482 4.091 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.199 -0.028 3.750 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.040 -0.217 2.412 1.00 0.00 H new ATOM 151 N GLU A 32 14.926 -1.465 1.051 1.00 0.00 N ATOM 152 CA GLU A 32 16.120 -1.945 0.297 1.00 0.00 C ATOM 153 C GLU A 32 17.383 -1.314 0.896 1.00 0.00 C ATOM 154 O GLU A 32 18.374 -1.127 0.222 1.00 0.00 O ATOM 155 CB GLU A 32 15.955 -1.558 -1.198 1.00 0.00 C ATOM 156 CG GLU A 32 14.794 -2.387 -1.859 1.00 0.00 C ATOM 157 CD GLU A 32 13.543 -1.548 -2.151 1.00 0.00 C ATOM 158 OE1 GLU A 32 13.624 -0.346 -2.303 1.00 0.00 O ATOM 0 H GLU A 32 14.547 -0.566 0.753 1.00 0.00 H new ATOM 0 HA GLU A 32 16.212 -3.029 0.370 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.742 -0.492 -1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.888 -1.739 -1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.154 -2.827 -2.789 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.525 -3.212 -1.200 1.00 0.00 H new ATOM 165 N ARG A 33 17.292 -1.000 2.164 1.00 0.00 N ATOM 166 CA ARG A 33 18.439 -0.387 2.906 1.00 0.00 C ATOM 167 C ARG A 33 19.115 -1.491 3.735 1.00 0.00 C ATOM 168 O ARG A 33 20.258 -1.850 3.535 1.00 0.00 O ATOM 169 CB ARG A 33 17.903 0.750 3.839 1.00 0.00 C ATOM 170 CG ARG A 33 19.011 1.294 4.783 1.00 0.00 C ATOM 171 CD ARG A 33 20.041 2.178 4.036 1.00 0.00 C ATOM 172 NE ARG A 33 19.697 3.608 4.360 1.00 0.00 N ATOM 173 CZ ARG A 33 19.276 4.493 3.491 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.107 4.196 2.229 1.00 0.00 N ATOM 175 NH2 ARG A 33 19.033 5.686 3.952 1.00 0.00 N ATOM 0 H ARG A 33 16.455 -1.145 2.728 1.00 0.00 H new ATOM 0 HA ARG A 33 19.162 0.047 2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.512 1.565 3.230 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.073 0.370 4.434 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.551 1.874 5.583 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.528 0.457 5.253 1.00 0.00 H new ATOM 0 HD2 ARG A 33 21.057 1.942 4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.995 2.002 2.961 1.00 0.00 H new ATOM 0 HE ARG A 33 19.800 3.910 5.329 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.304 3.252 1.896 1.00 0.00 H new ATOM 0 HH12 ARG A 33 18.778 4.908 1.577 1.00 0.00 H new ATOM 0 HH21 ARG A 33 19.173 5.889 4.942 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.703 6.418 3.323 1.00 0.00 H new ATOM 189 N GLN A 34 18.333 -1.986 4.657 1.00 0.00 N ATOM 190 CA GLN A 34 18.792 -3.076 5.590 1.00 0.00 C ATOM 191 C GLN A 34 19.753 -4.104 4.964 1.00 0.00 C ATOM 192 O GLN A 34 20.807 -4.406 5.489 1.00 0.00 O ATOM 193 CB GLN A 34 17.537 -3.797 6.149 1.00 0.00 C ATOM 194 CG GLN A 34 16.774 -2.802 7.064 1.00 0.00 C ATOM 195 CD GLN A 34 15.496 -3.438 7.620 1.00 0.00 C ATOM 196 OE1 GLN A 34 15.524 -4.372 8.391 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.347 -2.957 7.251 1.00 0.00 N ATOM 0 H GLN A 34 17.373 -1.678 4.812 1.00 0.00 H new ATOM 0 HA GLN A 34 19.371 -2.593 6.377 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.896 -4.132 5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.827 -4.685 6.711 1.00 0.00 H new ATOM 0 HG2 GLN A 34 17.418 -2.492 7.887 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.522 -1.904 6.500 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.308 -2.171 6.602 1.00 0.00 H new ATOM 0 HE22 GLN A 34 13.484 -3.366 7.610 1.00 0.00 H new ATOM 206 N ARG A 35 19.358 -4.612 3.831 1.00 0.00 N ATOM 207 CA ARG A 35 20.186 -5.627 3.120 1.00 0.00 C ATOM 208 C ARG A 35 21.182 -4.987 2.123 1.00 0.00 C ATOM 209 O ARG A 35 21.363 -5.492 1.031 1.00 0.00 O ATOM 210 CB ARG A 35 19.205 -6.597 2.386 1.00 0.00 C ATOM 211 CG ARG A 35 18.058 -7.040 3.356 1.00 0.00 C ATOM 212 CD ARG A 35 17.007 -7.908 2.626 1.00 0.00 C ATOM 213 NE ARG A 35 17.653 -9.218 2.269 1.00 0.00 N ATOM 214 CZ ARG A 35 17.591 -9.787 1.091 1.00 0.00 C ATOM 215 NH1 ARG A 35 16.930 -9.236 0.111 1.00 0.00 N ATOM 216 NH2 ARG A 35 18.207 -10.924 0.941 1.00 0.00 N ATOM 0 H ARG A 35 18.487 -4.365 3.361 1.00 0.00 H new ATOM 0 HA ARG A 35 20.799 -6.165 3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.781 -6.104 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 35 19.747 -7.472 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 35 18.480 -7.601 4.189 1.00 0.00 H new ATOM 0 HG3 ARG A 35 17.575 -6.159 3.778 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.139 -8.073 3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.651 -7.402 1.729 1.00 0.00 H new ATOM 0 HE ARG A 35 18.179 -9.699 2.999 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.450 -8.347 0.255 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.893 -9.694 -0.800 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.712 -11.337 1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.184 -11.401 0.040 1.00 0.00 H new ATOM 230 N TYR A 36 21.795 -3.900 2.516 1.00 0.00 N ATOM 231 CA TYR A 36 22.781 -3.202 1.640 1.00 0.00 C ATOM 232 C TYR A 36 24.124 -3.083 2.396 1.00 0.00 C ATOM 233 O TYR A 36 24.692 -2.026 2.572 1.00 0.00 O ATOM 234 CB TYR A 36 22.205 -1.811 1.281 1.00 0.00 C ATOM 235 CG TYR A 36 23.086 -1.122 0.220 1.00 0.00 C ATOM 236 CD1 TYR A 36 23.103 -1.564 -1.092 1.00 0.00 C ATOM 237 CD2 TYR A 36 23.878 -0.043 0.567 1.00 0.00 C ATOM 238 CE1 TYR A 36 23.899 -0.935 -2.031 1.00 0.00 C ATOM 239 CE2 TYR A 36 24.671 0.583 -0.374 1.00 0.00 C ATOM 240 CZ TYR A 36 24.686 0.140 -1.679 1.00 0.00 C ATOM 241 OH TYR A 36 25.478 0.758 -2.625 1.00 0.00 O ATOM 0 H TYR A 36 21.650 -3.459 3.424 1.00 0.00 H new ATOM 0 HA TYR A 36 22.960 -3.756 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 36 21.188 -1.918 0.905 1.00 0.00 H new ATOM 0 HB3 TYR A 36 22.150 -1.191 2.176 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.491 -2.405 -1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.876 0.314 1.586 1.00 0.00 H new ATOM 0 HE1 TYR A 36 23.904 -1.290 -3.051 1.00 0.00 H new ATOM 0 HE2 TYR A 36 25.283 1.425 -0.086 1.00 0.00 H new ATOM 0 HH TYR A 36 25.967 1.498 -2.209 1.00 0.00 H new