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 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.212 (180deg=-0.212) USER MOD Single : A 29 ASN : amide:sc=-0.00375 K(o=-0.0038,f=-0.58) USER MOD Single : A 34 GLN : amide:sc= -0.519 K(o=-0.52,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.752 2.956 -0.559 1.00 0.00 N ATOM 8 CA ALA A 24 3.848 2.018 -0.127 1.00 0.00 C ATOM 9 C ALA A 24 5.160 2.102 -0.907 1.00 0.00 C ATOM 10 O ALA A 24 6.225 2.114 -0.330 1.00 0.00 O ATOM 11 CB ALA A 24 3.336 0.573 -0.213 1.00 0.00 C ATOM 0 HA ALA A 24 4.090 2.331 0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.125 -0.112 0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.472 0.453 0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.047 0.350 -1.240 1.00 0.00 H new ATOM 17 N ARG A 25 5.033 2.143 -2.201 1.00 0.00 N ATOM 18 CA ARG A 25 6.216 2.229 -3.122 1.00 0.00 C ATOM 19 C ARG A 25 7.208 3.292 -2.643 1.00 0.00 C ATOM 20 O ARG A 25 8.401 3.081 -2.587 1.00 0.00 O ATOM 21 CB ARG A 25 5.733 2.584 -4.535 1.00 0.00 C ATOM 22 CG ARG A 25 4.749 1.499 -5.019 1.00 0.00 C ATOM 23 CD ARG A 25 4.051 1.970 -6.291 1.00 0.00 C ATOM 24 NE ARG A 25 3.021 0.931 -6.620 1.00 0.00 N ATOM 25 CZ ARG A 25 1.748 1.059 -6.345 1.00 0.00 C ATOM 26 NH1 ARG A 25 1.318 2.124 -5.728 1.00 0.00 N ATOM 27 NH2 ARG A 25 0.948 0.097 -6.698 1.00 0.00 N ATOM 0 H ARG A 25 4.133 2.120 -2.681 1.00 0.00 H new ATOM 0 HA ARG A 25 6.721 1.263 -3.128 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.246 3.559 -4.532 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.581 2.653 -5.216 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.283 0.568 -5.209 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.012 1.291 -4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.585 2.944 -6.140 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.765 2.081 -7.107 1.00 0.00 H new ATOM 0 HE ARG A 25 3.330 0.077 -7.084 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.974 2.858 -5.460 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.326 2.224 -5.514 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.318 -0.726 -7.174 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.050 0.165 -6.499 1.00 0.00 H new ATOM 41 N HIS A 26 6.681 4.431 -2.297 1.00 0.00 N ATOM 42 CA HIS A 26 7.558 5.543 -1.815 1.00 0.00 C ATOM 43 C HIS A 26 8.316 5.131 -0.558 1.00 0.00 C ATOM 44 O HIS A 26 9.346 5.665 -0.207 1.00 0.00 O ATOM 45 CB HIS A 26 6.672 6.764 -1.532 1.00 0.00 C ATOM 46 CG HIS A 26 6.052 7.245 -2.845 1.00 0.00 C ATOM 47 ND1 HIS A 26 6.752 7.863 -3.750 1.00 0.00 N ATOM 48 CD2 HIS A 26 4.750 7.106 -3.256 1.00 0.00 C ATOM 49 CE1 HIS A 26 5.849 8.073 -4.674 1.00 0.00 C ATOM 50 NE2 HIS A 26 4.633 7.645 -4.440 1.00 0.00 N ATOM 0 H HIS A 26 5.684 4.644 -2.325 1.00 0.00 H new ATOM 0 HA HIS A 26 8.298 5.785 -2.578 1.00 0.00 H new ATOM 0 HB2 HIS A 26 5.889 6.504 -0.819 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.263 7.561 -1.080 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.957 6.632 -2.696 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.097 8.580 -5.595 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.805 7.715 -5.032 1.00 0.00 H new ATOM 58 N TYR A 27 7.749 4.153 0.071 1.00 0.00 N ATOM 59 CA TYR A 27 8.308 3.583 1.332 1.00 0.00 C ATOM 60 C TYR A 27 8.890 2.186 1.081 1.00 0.00 C ATOM 61 O TYR A 27 9.059 1.395 1.985 1.00 0.00 O ATOM 62 CB TYR A 27 7.158 3.546 2.337 1.00 0.00 C ATOM 63 CG TYR A 27 7.686 3.933 3.726 1.00 0.00 C ATOM 64 CD1 TYR A 27 8.428 3.038 4.467 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.442 5.189 4.248 1.00 0.00 C ATOM 66 CE1 TYR A 27 8.921 3.390 5.701 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.938 5.540 5.489 1.00 0.00 C ATOM 68 CZ TYR A 27 8.680 4.639 6.219 1.00 0.00 C ATOM 69 OH TYR A 27 9.192 4.970 7.454 1.00 0.00 O ATOM 0 H TYR A 27 6.889 3.704 -0.243 1.00 0.00 H new ATOM 0 HA TYR A 27 9.128 4.189 1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.370 4.233 2.030 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.718 2.549 2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.624 2.051 4.074 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.860 5.901 3.682 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.503 2.678 6.268 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.743 6.525 5.888 1.00 0.00 H new ATOM 0 HH TYR A 27 8.935 5.888 7.679 1.00 0.00 H new ATOM 79 N LYS A 28 9.187 1.926 -0.157 1.00 0.00 N ATOM 80 CA LYS A 28 9.775 0.600 -0.553 1.00 0.00 C ATOM 81 C LYS A 28 11.319 0.662 -0.493 1.00 0.00 C ATOM 82 O LYS A 28 11.983 -0.186 0.088 1.00 0.00 O ATOM 83 CB LYS A 28 9.224 0.287 -1.972 1.00 0.00 C ATOM 84 CG LYS A 28 9.941 -0.899 -2.627 1.00 0.00 C ATOM 85 CD LYS A 28 10.960 -0.310 -3.614 1.00 0.00 C ATOM 86 CE LYS A 28 11.852 -1.408 -4.149 1.00 0.00 C ATOM 87 NZ LYS A 28 12.541 -1.974 -2.962 1.00 0.00 N ATOM 0 H LYS A 28 9.049 2.578 -0.929 1.00 0.00 H new ATOM 0 HA LYS A 28 9.493 -0.203 0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.157 0.072 -1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.333 1.168 -2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.440 -1.512 -1.876 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.230 -1.543 -3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.440 0.182 -4.436 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.563 0.451 -3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.269 -2.171 -4.665 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.570 -1.015 -4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.176 -2.741 -3.262 1.00 0.00 H new ATOM 99 N ASN A 29 11.847 1.689 -1.109 1.00 0.00 N ATOM 100 CA ASN A 29 13.339 1.877 -1.128 1.00 0.00 C ATOM 101 C ASN A 29 13.890 1.717 0.312 1.00 0.00 C ATOM 102 O ASN A 29 14.786 0.936 0.573 1.00 0.00 O ATOM 103 CB ASN A 29 13.648 3.287 -1.694 1.00 0.00 C ATOM 104 CG ASN A 29 15.131 3.364 -2.062 1.00 0.00 C ATOM 105 OD1 ASN A 29 16.003 3.338 -1.222 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.485 3.458 -3.307 1.00 0.00 N ATOM 0 H ASN A 29 11.315 2.407 -1.600 1.00 0.00 H new ATOM 0 HA ASN A 29 13.819 1.130 -1.760 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.032 3.483 -2.572 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.404 4.051 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.473 3.508 -3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.775 3.482 -4.039 1.00 0.00 H new ATOM 113 N LEU A 30 13.303 2.484 1.199 1.00 0.00 N ATOM 114 CA LEU A 30 13.686 2.479 2.650 1.00 0.00 C ATOM 115 C LEU A 30 13.849 1.043 3.161 1.00 0.00 C ATOM 116 O LEU A 30 14.761 0.728 3.901 1.00 0.00 O ATOM 117 CB LEU A 30 12.594 3.199 3.497 1.00 0.00 C ATOM 118 CG LEU A 30 12.606 4.755 3.306 1.00 0.00 C ATOM 119 CD1 LEU A 30 12.237 5.193 1.870 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.615 5.403 4.295 1.00 0.00 C ATOM 0 H LEU A 30 12.551 3.134 0.971 1.00 0.00 H new ATOM 0 HA LEU A 30 14.635 3.006 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.613 2.811 3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.745 2.966 4.551 1.00 0.00 H new ATOM 0 HG LEU A 30 13.627 5.087 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.263 6.281 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.952 4.769 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.235 4.839 1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.623 6.485 4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.611 5.022 4.106 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.909 5.161 5.316 1.00 0.00 H new ATOM 132 N ILE A 31 12.939 0.204 2.751 1.00 0.00 N ATOM 133 CA ILE A 31 13.008 -1.216 3.191 1.00 0.00 C ATOM 134 C ILE A 31 14.288 -1.794 2.599 1.00 0.00 C ATOM 135 O ILE A 31 15.128 -2.354 3.275 1.00 0.00 O ATOM 136 CB ILE A 31 11.745 -1.971 2.674 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.473 -1.230 3.188 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.746 -3.407 3.246 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.191 -1.859 2.602 1.00 0.00 C ATOM 0 H ILE A 31 12.159 0.437 2.137 1.00 0.00 H new ATOM 0 HA ILE A 31 13.025 -1.313 4.277 1.00 0.00 H new ATOM 0 HB ILE A 31 11.751 -2.003 1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.438 -1.272 4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.525 -0.177 2.912 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.866 -3.941 2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.645 -3.929 2.918 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.728 -3.365 4.335 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.319 -1.323 2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.218 -1.793 1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.130 -2.906 2.901 1.00 0.00 H new ATOM 151 N GLU A 32 14.397 -1.617 1.320 1.00 0.00 N ATOM 152 CA GLU A 32 15.597 -2.133 0.574 1.00 0.00 C ATOM 153 C GLU A 32 16.929 -1.688 1.146 1.00 0.00 C ATOM 154 O GLU A 32 17.916 -2.392 1.059 1.00 0.00 O ATOM 155 CB GLU A 32 15.475 -1.705 -0.893 1.00 0.00 C ATOM 156 CG GLU A 32 14.310 -2.519 -1.502 1.00 0.00 C ATOM 157 CD GLU A 32 13.832 -1.869 -2.784 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.609 -1.326 -3.545 1.00 0.00 O ATOM 0 H GLU A 32 13.708 -1.135 0.743 1.00 0.00 H new ATOM 0 HA GLU A 32 15.596 -3.218 0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.280 -0.635 -0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.404 -1.898 -1.430 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.636 -3.540 -1.703 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.488 -2.581 -0.789 1.00 0.00 H new ATOM 165 N ARG A 33 16.875 -0.519 1.702 1.00 0.00 N ATOM 166 CA ARG A 33 18.073 0.124 2.349 1.00 0.00 C ATOM 167 C ARG A 33 18.645 -0.869 3.366 1.00 0.00 C ATOM 168 O ARG A 33 19.837 -1.017 3.540 1.00 0.00 O ATOM 169 CB ARG A 33 17.658 1.451 3.091 1.00 0.00 C ATOM 170 CG ARG A 33 18.906 2.113 3.767 1.00 0.00 C ATOM 171 CD ARG A 33 18.538 3.377 4.606 1.00 0.00 C ATOM 172 NE ARG A 33 19.846 3.932 5.124 1.00 0.00 N ATOM 173 CZ ARG A 33 20.052 4.393 6.339 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.071 4.421 7.196 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.248 4.823 6.647 1.00 0.00 N ATOM 0 H ARG A 33 16.027 0.047 1.743 1.00 0.00 H new ATOM 0 HA ARG A 33 18.812 0.375 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.209 2.146 2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.902 1.232 3.845 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.394 1.383 4.413 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.627 2.390 2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.018 4.113 3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 33 17.871 3.118 5.429 1.00 0.00 H new ATOM 0 HE ARG A 33 20.635 3.950 4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.147 4.086 6.924 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.227 4.778 8.139 1.00 0.00 H new ATOM 0 HH21 ARG A 33 21.994 4.796 5.952 1.00 0.00 H new ATOM 0 HH22 ARG A 33 21.435 5.185 7.582 1.00 0.00 H new ATOM 189 N GLN A 34 17.732 -1.537 4.008 1.00 0.00 N ATOM 190 CA GLN A 34 18.121 -2.540 5.039 1.00 0.00 C ATOM 191 C GLN A 34 18.755 -3.754 4.376 1.00 0.00 C ATOM 192 O GLN A 34 19.467 -4.512 5.001 1.00 0.00 O ATOM 193 CB GLN A 34 16.875 -2.945 5.805 1.00 0.00 C ATOM 194 CG GLN A 34 16.244 -1.689 6.432 1.00 0.00 C ATOM 195 CD GLN A 34 14.945 -2.109 7.099 1.00 0.00 C ATOM 196 OE1 GLN A 34 14.926 -2.937 7.983 1.00 0.00 O ATOM 197 NE2 GLN A 34 13.828 -1.570 6.713 1.00 0.00 N ATOM 0 H GLN A 34 16.728 -1.433 3.864 1.00 0.00 H new ATOM 0 HA GLN A 34 18.852 -2.110 5.723 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.164 -3.431 5.137 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.128 -3.667 6.581 1.00 0.00 H new ATOM 0 HG2 GLN A 34 16.921 -1.244 7.161 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.055 -0.934 5.669 1.00 0.00 H new ATOM 0 HE21 GLN A 34 13.829 -0.871 5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 34 12.950 -1.845 7.153 1.00 0.00 H new ATOM 206 N ARG A 35 18.508 -3.923 3.111 1.00 0.00 N ATOM 207 CA ARG A 35 19.087 -5.084 2.386 1.00 0.00 C ATOM 208 C ARG A 35 20.471 -4.624 1.851 1.00 0.00 C ATOM 209 O ARG A 35 20.926 -5.002 0.789 1.00 0.00 O ATOM 210 CB ARG A 35 18.087 -5.464 1.248 1.00 0.00 C ATOM 211 CG ARG A 35 18.134 -6.975 0.860 1.00 0.00 C ATOM 212 CD ARG A 35 19.570 -7.387 0.509 1.00 0.00 C ATOM 213 NE ARG A 35 19.572 -8.738 -0.134 1.00 0.00 N ATOM 214 CZ ARG A 35 20.392 -9.033 -1.114 1.00 0.00 C ATOM 215 NH1 ARG A 35 21.263 -8.148 -1.523 1.00 0.00 N ATOM 216 NH2 ARG A 35 20.326 -10.220 -1.652 1.00 0.00 N ATOM 0 H ARG A 35 17.927 -3.304 2.545 1.00 0.00 H new ATOM 0 HA ARG A 35 19.234 -5.968 3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.075 -5.209 1.563 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.307 -4.863 0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 35 17.765 -7.582 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 35 17.477 -7.161 0.011 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.013 -6.654 -0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.183 -7.403 1.410 1.00 0.00 H new ATOM 0 HE ARG A 35 18.919 -9.448 0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.304 -7.230 -1.080 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.902 -8.375 -2.285 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.646 -10.898 -1.309 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.955 -10.470 -2.415 1.00 0.00 H new ATOM 230 N TYR A 36 21.107 -3.800 2.638 1.00 0.00 N ATOM 231 CA TYR A 36 22.446 -3.252 2.319 1.00 0.00 C ATOM 232 C TYR A 36 23.244 -3.549 3.596 1.00 0.00 C ATOM 233 O TYR A 36 23.792 -2.685 4.246 1.00 0.00 O ATOM 234 CB TYR A 36 22.345 -1.730 2.061 1.00 0.00 C ATOM 235 CG TYR A 36 23.700 -1.217 1.540 1.00 0.00 C ATOM 236 CD1 TYR A 36 24.132 -1.512 0.259 1.00 0.00 C ATOM 237 CD2 TYR A 36 24.508 -0.450 2.356 1.00 0.00 C ATOM 238 CE1 TYR A 36 25.350 -1.048 -0.191 1.00 0.00 C ATOM 239 CE2 TYR A 36 25.725 0.013 1.905 1.00 0.00 C ATOM 240 CZ TYR A 36 26.153 -0.283 0.629 1.00 0.00 C ATOM 241 OH TYR A 36 27.368 0.181 0.173 1.00 0.00 O ATOM 0 H TYR A 36 20.730 -3.473 3.528 1.00 0.00 H new ATOM 0 HA TYR A 36 22.902 -3.679 1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 36 21.560 -1.523 1.334 1.00 0.00 H new ATOM 0 HB3 TYR A 36 22.074 -1.210 2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 36 23.511 -2.109 -0.392 1.00 0.00 H new ATOM 0 HD2 TYR A 36 24.183 -0.211 3.358 1.00 0.00 H new ATOM 0 HE1 TYR A 36 25.677 -1.285 -1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 36 26.347 0.611 2.555 1.00 0.00 H new ATOM 0 HH TYR A 36 27.804 0.704 0.878 1.00 0.00 H new