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= -0.573 X(o=-0.57,f=-0.54) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.0345 (180deg=-0.0345) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.609 K(o=-0.61,f=-3.6!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 1.734 4.879 -0.509 1.00 0.00 N ATOM 8 CA ALA A 24 1.956 3.391 -0.428 1.00 0.00 C ATOM 9 C ALA A 24 3.198 2.788 -1.113 1.00 0.00 C ATOM 10 O ALA A 24 3.723 1.794 -0.656 1.00 0.00 O ATOM 11 CB ALA A 24 0.709 2.694 -0.992 1.00 0.00 C ATOM 0 HA ALA A 24 2.144 3.216 0.631 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.844 1.613 -0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.164 2.977 -0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.561 2.996 -2.029 1.00 0.00 H new ATOM 17 N ARG A 25 3.630 3.394 -2.181 1.00 0.00 N ATOM 18 CA ARG A 25 4.830 2.884 -2.925 1.00 0.00 C ATOM 19 C ARG A 25 6.105 3.669 -2.586 1.00 0.00 C ATOM 20 O ARG A 25 7.199 3.147 -2.689 1.00 0.00 O ATOM 21 CB ARG A 25 4.563 2.974 -4.444 1.00 0.00 C ATOM 22 CG ARG A 25 3.420 2.005 -4.840 1.00 0.00 C ATOM 23 CD ARG A 25 3.215 2.084 -6.367 1.00 0.00 C ATOM 24 NE ARG A 25 2.242 1.012 -6.785 1.00 0.00 N ATOM 25 CZ ARG A 25 1.049 1.241 -7.283 1.00 0.00 C ATOM 26 NH1 ARG A 25 0.621 2.464 -7.414 1.00 0.00 N ATOM 27 NH2 ARG A 25 0.320 0.215 -7.628 1.00 0.00 N ATOM 0 H ARG A 25 3.203 4.230 -2.580 1.00 0.00 H new ATOM 0 HA ARG A 25 4.991 1.850 -2.621 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.295 3.995 -4.715 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.469 2.725 -4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.668 0.986 -4.544 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.500 2.273 -4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.836 3.067 -6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.166 1.951 -6.882 1.00 0.00 H new ATOM 0 HE ARG A 25 2.531 0.040 -6.673 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.213 3.245 -7.130 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.306 2.641 -7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.682 -0.731 -7.508 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.611 0.359 -8.018 1.00 0.00 H new ATOM 41 N HIS A 26 5.955 4.898 -2.168 1.00 0.00 N ATOM 42 CA HIS A 26 7.168 5.709 -1.832 1.00 0.00 C ATOM 43 C HIS A 26 7.738 5.277 -0.464 1.00 0.00 C ATOM 44 O HIS A 26 8.327 6.054 0.260 1.00 0.00 O ATOM 45 CB HIS A 26 6.753 7.210 -1.825 1.00 0.00 C ATOM 46 CG HIS A 26 7.975 8.112 -1.577 1.00 0.00 C ATOM 47 ND1 HIS A 26 8.994 8.158 -2.385 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.175 8.966 -0.519 1.00 0.00 C ATOM 49 CE1 HIS A 26 9.765 9.030 -1.786 1.00 0.00 C ATOM 50 NE2 HIS A 26 9.333 9.551 -0.664 1.00 0.00 N ATOM 0 H HIS A 26 5.060 5.372 -2.045 1.00 0.00 H new ATOM 0 HA HIS A 26 7.953 5.551 -2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.291 7.469 -2.778 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.005 7.382 -1.051 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.487 9.127 0.298 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.722 9.310 -2.201 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.785 10.237 -0.060 1.00 0.00 H new ATOM 58 N TYR A 27 7.543 4.027 -0.135 1.00 0.00 N ATOM 59 CA TYR A 27 8.060 3.490 1.156 1.00 0.00 C ATOM 60 C TYR A 27 8.728 2.146 0.847 1.00 0.00 C ATOM 61 O TYR A 27 8.960 1.338 1.721 1.00 0.00 O ATOM 62 CB TYR A 27 6.888 3.303 2.139 1.00 0.00 C ATOM 63 CG TYR A 27 7.360 3.827 3.514 1.00 0.00 C ATOM 64 CD1 TYR A 27 8.418 3.221 4.171 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.752 4.920 4.103 1.00 0.00 C ATOM 66 CE1 TYR A 27 8.860 3.698 5.386 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.198 5.395 5.322 1.00 0.00 C ATOM 68 CZ TYR A 27 8.255 4.786 5.965 1.00 0.00 C ATOM 69 OH TYR A 27 8.722 5.252 7.174 1.00 0.00 O ATOM 0 H TYR A 27 7.043 3.350 -0.711 1.00 0.00 H new ATOM 0 HA TYR A 27 8.777 4.171 1.615 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.009 3.851 1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.604 2.253 2.204 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.902 2.364 3.726 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.924 5.405 3.608 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.686 3.214 5.885 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.715 6.249 5.774 1.00 0.00 H new ATOM 0 HH TYR A 27 8.191 6.027 7.453 1.00 0.00 H new ATOM 79 N LYS A 28 9.025 1.951 -0.410 1.00 0.00 N ATOM 80 CA LYS A 28 9.686 0.679 -0.848 1.00 0.00 C ATOM 81 C LYS A 28 11.202 0.847 -0.757 1.00 0.00 C ATOM 82 O LYS A 28 11.841 0.170 0.025 1.00 0.00 O ATOM 83 CB LYS A 28 9.245 0.347 -2.313 1.00 0.00 C ATOM 84 CG LYS A 28 10.002 -0.931 -2.823 1.00 0.00 C ATOM 85 CD LYS A 28 11.191 -0.531 -3.733 1.00 0.00 C ATOM 86 CE LYS A 28 12.040 -1.773 -4.071 1.00 0.00 C ATOM 87 NZ LYS A 28 12.775 -2.146 -2.825 1.00 0.00 N ATOM 0 H LYS A 28 8.839 2.619 -1.158 1.00 0.00 H new ATOM 0 HA LYS A 28 9.388 -0.147 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.168 0.181 -2.349 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.459 1.192 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.365 -1.509 -1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.314 -1.572 -3.374 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.820 -0.074 -4.650 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.808 0.215 -3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.407 -2.594 -4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.737 -1.556 -4.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.364 -2.984 -3.007 1.00 0.00 H new ATOM 99 N ASN A 29 11.730 1.744 -1.551 1.00 0.00 N ATOM 100 CA ASN A 29 13.209 2.023 -1.576 1.00 0.00 C ATOM 101 C ASN A 29 13.881 1.768 -0.216 1.00 0.00 C ATOM 102 O ASN A 29 14.792 0.977 -0.096 1.00 0.00 O ATOM 103 CB ASN A 29 13.438 3.492 -1.997 1.00 0.00 C ATOM 104 CG ASN A 29 14.935 3.695 -2.248 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.500 3.106 -3.142 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.634 4.504 -1.511 1.00 0.00 N ATOM 0 H ASN A 29 11.188 2.312 -2.202 1.00 0.00 H new ATOM 0 HA ASN A 29 13.663 1.339 -2.293 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.868 3.722 -2.897 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.089 4.169 -1.217 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.630 4.628 -1.693 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.187 5.015 -0.750 1.00 0.00 H new ATOM 113 N LEU A 30 13.390 2.462 0.774 1.00 0.00 N ATOM 114 CA LEU A 30 13.917 2.345 2.172 1.00 0.00 C ATOM 115 C LEU A 30 14.104 0.882 2.629 1.00 0.00 C ATOM 116 O LEU A 30 15.119 0.504 3.180 1.00 0.00 O ATOM 117 CB LEU A 30 12.936 3.068 3.130 1.00 0.00 C ATOM 118 CG LEU A 30 12.693 4.556 2.717 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.790 5.217 3.778 1.00 0.00 C ATOM 120 CD2 LEU A 30 14.019 5.341 2.627 1.00 0.00 C ATOM 0 H LEU A 30 12.622 3.126 0.672 1.00 0.00 H new ATOM 0 HA LEU A 30 14.905 2.806 2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.985 2.536 3.141 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.332 3.035 4.145 1.00 0.00 H new ATOM 0 HG LEU A 30 12.222 4.572 1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.610 6.257 3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.840 4.685 3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.281 5.176 4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.813 6.371 2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 30 14.516 5.329 3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.666 4.878 1.882 1.00 0.00 H new ATOM 132 N ILE A 31 13.100 0.091 2.372 1.00 0.00 N ATOM 133 CA ILE A 31 13.118 -1.358 2.757 1.00 0.00 C ATOM 134 C ILE A 31 14.316 -2.084 2.129 1.00 0.00 C ATOM 135 O ILE A 31 14.675 -3.177 2.519 1.00 0.00 O ATOM 136 CB ILE A 31 11.777 -2.018 2.288 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.520 -1.160 2.661 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.622 -3.423 2.924 1.00 0.00 C ATOM 139 CD1 ILE A 31 10.333 -0.978 4.185 1.00 0.00 C ATOM 0 H ILE A 31 12.246 0.390 1.901 1.00 0.00 H new ATOM 0 HA ILE A 31 13.216 -1.439 3.840 1.00 0.00 H new ATOM 0 HB ILE A 31 11.830 -2.090 1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.606 -0.179 2.193 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.630 -1.633 2.247 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.686 -3.872 2.591 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.456 -4.055 2.619 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.614 -3.332 4.010 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.445 -0.375 4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.215 -1.954 4.656 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.207 -0.477 4.602 1.00 0.00 H new ATOM 151 N GLU A 32 14.921 -1.453 1.164 1.00 0.00 N ATOM 152 CA GLU A 32 16.100 -2.059 0.470 1.00 0.00 C ATOM 153 C GLU A 32 17.390 -1.397 0.955 1.00 0.00 C ATOM 154 O GLU A 32 18.387 -1.344 0.264 1.00 0.00 O ATOM 155 CB GLU A 32 15.870 -1.868 -1.042 1.00 0.00 C ATOM 156 CG GLU A 32 14.609 -2.692 -1.421 1.00 0.00 C ATOM 157 CD GLU A 32 14.076 -2.317 -2.796 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.818 -2.220 -3.755 1.00 0.00 O ATOM 0 H GLU A 32 14.649 -0.532 0.819 1.00 0.00 H new ATOM 0 HA GLU A 32 16.203 -3.121 0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.727 -0.814 -1.279 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.737 -2.208 -1.609 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.851 -3.755 -1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.832 -2.530 -0.674 1.00 0.00 H new ATOM 165 N ARG A 33 17.293 -0.912 2.165 1.00 0.00 N ATOM 166 CA ARG A 33 18.442 -0.234 2.834 1.00 0.00 C ATOM 167 C ARG A 33 19.048 -1.269 3.786 1.00 0.00 C ATOM 168 O ARG A 33 20.224 -1.568 3.771 1.00 0.00 O ATOM 169 CB ARG A 33 17.935 0.978 3.639 1.00 0.00 C ATOM 170 CG ARG A 33 19.129 1.777 4.211 1.00 0.00 C ATOM 171 CD ARG A 33 19.711 2.687 3.127 1.00 0.00 C ATOM 172 NE ARG A 33 18.668 3.742 2.876 1.00 0.00 N ATOM 173 CZ ARG A 33 18.875 5.022 3.060 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.033 5.455 3.467 1.00 0.00 N ATOM 175 NH2 ARG A 33 17.897 5.852 2.825 1.00 0.00 N ATOM 0 H ARG A 33 16.445 -0.959 2.730 1.00 0.00 H new ATOM 0 HA ARG A 33 19.174 0.124 2.110 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.331 1.621 3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.291 0.641 4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.804 2.373 5.064 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.896 1.093 4.574 1.00 0.00 H new ATOM 0 HD2 ARG A 33 20.649 3.135 3.454 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.926 2.125 2.218 1.00 0.00 H new ATOM 0 HE ARG A 33 17.750 3.444 2.545 1.00 0.00 H new ATOM 0 HH11 ARG A 33 20.790 4.795 3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.183 6.454 3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.995 5.500 2.505 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.034 6.854 2.961 1.00 0.00 H new ATOM 189 N GLN A 34 18.162 -1.768 4.604 1.00 0.00 N ATOM 190 CA GLN A 34 18.508 -2.798 5.630 1.00 0.00 C ATOM 191 C GLN A 34 19.420 -3.901 5.057 1.00 0.00 C ATOM 192 O GLN A 34 20.437 -4.241 5.622 1.00 0.00 O ATOM 193 CB GLN A 34 17.186 -3.416 6.167 1.00 0.00 C ATOM 194 CG GLN A 34 17.450 -4.180 7.501 1.00 0.00 C ATOM 195 CD GLN A 34 17.598 -3.177 8.658 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.450 -2.315 8.663 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.784 -3.246 9.667 1.00 0.00 N ATOM 0 H GLN A 34 17.179 -1.496 4.604 1.00 0.00 H new ATOM 0 HA GLN A 34 19.063 -2.319 6.437 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.449 -2.630 6.330 1.00 0.00 H new ATOM 0 HB3 GLN A 34 16.768 -4.097 5.426 1.00 0.00 H new ATOM 0 HG2 GLN A 34 16.628 -4.866 7.706 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.354 -4.782 7.412 1.00 0.00 H new ATOM 0 HE21 GLN A 34 16.058 -3.962 9.688 1.00 0.00 H new ATOM 0 HE22 GLN A 34 16.871 -2.584 10.438 1.00 0.00 H new ATOM 206 N ARG A 35 19.038 -4.433 3.925 1.00 0.00 N ATOM 207 CA ARG A 35 19.843 -5.516 3.284 1.00 0.00 C ATOM 208 C ARG A 35 20.980 -4.910 2.439 1.00 0.00 C ATOM 209 O ARG A 35 21.253 -5.344 1.335 1.00 0.00 O ATOM 210 CB ARG A 35 18.878 -6.381 2.397 1.00 0.00 C ATOM 211 CG ARG A 35 19.563 -7.727 1.982 1.00 0.00 C ATOM 212 CD ARG A 35 18.657 -8.554 1.032 1.00 0.00 C ATOM 213 NE ARG A 35 17.300 -8.661 1.666 1.00 0.00 N ATOM 214 CZ ARG A 35 16.194 -8.858 0.996 1.00 0.00 C ATOM 215 NH1 ARG A 35 16.237 -9.013 -0.298 1.00 0.00 N ATOM 216 NH2 ARG A 35 15.077 -8.901 1.666 1.00 0.00 N ATOM 0 H ARG A 35 18.198 -4.162 3.414 1.00 0.00 H new ATOM 0 HA ARG A 35 20.304 -6.146 4.044 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.960 -6.589 2.946 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.596 -5.821 1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.513 -7.517 1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 35 19.788 -8.312 2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.586 -8.072 0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 35 19.080 -9.545 0.867 1.00 0.00 H new ATOM 0 HE ARG A 35 17.237 -8.575 2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.132 -8.981 -0.786 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.376 -9.167 -0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 35 15.085 -8.783 2.679 1.00 0.00 H new ATOM 0 HH22 ARG A 35 14.195 -9.053 1.177 1.00 0.00 H new ATOM 230 N TYR A 36 21.612 -3.909 2.990 1.00 0.00 N ATOM 231 CA TYR A 36 22.737 -3.236 2.291 1.00 0.00 C ATOM 232 C TYR A 36 23.813 -2.942 3.345 1.00 0.00 C ATOM 233 O TYR A 36 23.708 -3.312 4.496 1.00 0.00 O ATOM 234 CB TYR A 36 22.244 -1.920 1.633 1.00 0.00 C ATOM 235 CG TYR A 36 23.337 -1.417 0.674 1.00 0.00 C ATOM 236 CD1 TYR A 36 23.692 -2.175 -0.427 1.00 0.00 C ATOM 237 CD2 TYR A 36 23.989 -0.219 0.896 1.00 0.00 C ATOM 238 CE1 TYR A 36 24.678 -1.744 -1.287 1.00 0.00 C ATOM 239 CE2 TYR A 36 24.976 0.209 0.032 1.00 0.00 C ATOM 240 CZ TYR A 36 25.326 -0.550 -1.062 1.00 0.00 C ATOM 241 OH TYR A 36 26.316 -0.100 -1.907 1.00 0.00 O ATOM 0 H TYR A 36 21.391 -3.526 3.909 1.00 0.00 H new ATOM 0 HA TYR A 36 23.140 -3.869 1.500 1.00 0.00 H new ATOM 0 HB2 TYR A 36 21.314 -2.092 1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 36 22.034 -1.170 2.396 1.00 0.00 H new ATOM 0 HD1 TYR A 36 23.192 -3.114 -0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.724 0.386 1.751 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.944 -2.346 -2.143 1.00 0.00 H new ATOM 0 HE2 TYR A 36 25.478 1.147 0.215 1.00 0.00 H new ATOM 0 HH TYR A 36 26.654 0.762 -1.585 1.00 0.00 H new