USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 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= -0.341 X(o=-0.34,f=-0.034) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.0409 (180deg=-0.0409) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.472 F(o=-1.7!,f=-0.47) 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 2.607 1.181 -0.694 1.00 0.00 N ATOM 8 CA ALA A 24 3.298 2.420 -0.216 1.00 0.00 C ATOM 9 C ALA A 24 4.589 2.635 -1.027 1.00 0.00 C ATOM 10 O ALA A 24 5.701 2.627 -0.537 1.00 0.00 O ATOM 11 CB ALA A 24 3.590 2.239 1.284 1.00 0.00 C ATOM 0 HA ALA A 24 2.676 3.304 -0.357 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.095 3.126 1.666 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.653 2.094 1.822 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.229 1.368 1.428 1.00 0.00 H new ATOM 17 N ARG A 25 4.341 2.811 -2.300 1.00 0.00 N ATOM 18 CA ARG A 25 5.410 3.048 -3.319 1.00 0.00 C ATOM 19 C ARG A 25 6.567 3.920 -2.814 1.00 0.00 C ATOM 20 O ARG A 25 7.681 3.446 -2.709 1.00 0.00 O ATOM 21 CB ARG A 25 4.723 3.681 -4.574 1.00 0.00 C ATOM 22 CG ARG A 25 4.382 2.591 -5.637 1.00 0.00 C ATOM 23 CD ARG A 25 3.484 1.437 -5.111 1.00 0.00 C ATOM 24 NE ARG A 25 2.062 1.908 -4.949 1.00 0.00 N ATOM 25 CZ ARG A 25 1.138 1.715 -5.855 1.00 0.00 C ATOM 26 NH1 ARG A 25 1.454 1.137 -6.977 1.00 0.00 N ATOM 27 NH2 ARG A 25 -0.073 2.123 -5.605 1.00 0.00 N ATOM 0 H ARG A 25 3.399 2.799 -2.691 1.00 0.00 H new ATOM 0 HA ARG A 25 5.878 2.094 -3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.811 4.197 -4.272 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.382 4.429 -5.014 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.882 3.068 -6.480 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.312 2.167 -6.016 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.518 0.596 -5.804 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.866 1.078 -4.155 1.00 0.00 H new ATOM 0 HE ARG A 25 1.808 2.400 -4.093 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.415 0.839 -7.144 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.741 0.982 -7.689 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.284 2.582 -4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.811 1.984 -6.296 1.00 0.00 H new ATOM 41 N HIS A 26 6.309 5.161 -2.489 1.00 0.00 N ATOM 42 CA HIS A 26 7.436 6.035 -1.997 1.00 0.00 C ATOM 43 C HIS A 26 7.890 5.684 -0.561 1.00 0.00 C ATOM 44 O HIS A 26 8.517 6.479 0.112 1.00 0.00 O ATOM 45 CB HIS A 26 6.971 7.514 -2.050 1.00 0.00 C ATOM 46 CG HIS A 26 6.620 7.948 -3.485 1.00 0.00 C ATOM 47 ND1 HIS A 26 6.142 9.132 -3.747 1.00 0.00 N ATOM 48 CD2 HIS A 26 6.738 7.223 -4.651 1.00 0.00 C ATOM 49 CE1 HIS A 26 5.991 9.074 -5.045 1.00 0.00 C ATOM 50 NE2 HIS A 26 6.329 7.961 -5.647 1.00 0.00 N ATOM 0 H HIS A 26 5.393 5.606 -2.538 1.00 0.00 H new ATOM 0 HA HIS A 26 8.296 5.867 -2.646 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.101 7.645 -1.407 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.758 8.158 -1.657 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.108 6.211 -4.728 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.601 9.914 -5.601 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.284 7.730 -6.640 1.00 0.00 H new ATOM 58 N TYR A 27 7.547 4.493 -0.149 1.00 0.00 N ATOM 59 CA TYR A 27 7.904 3.981 1.205 1.00 0.00 C ATOM 60 C TYR A 27 8.458 2.552 1.044 1.00 0.00 C ATOM 61 O TYR A 27 8.665 1.829 2.000 1.00 0.00 O ATOM 62 CB TYR A 27 6.618 4.004 2.055 1.00 0.00 C ATOM 63 CG TYR A 27 6.914 4.306 3.529 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.501 3.368 4.354 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.586 5.541 4.050 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.755 3.660 5.675 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.840 5.829 5.370 1.00 0.00 C ATOM 68 CZ TYR A 27 7.425 4.896 6.192 1.00 0.00 C ATOM 69 OH TYR A 27 7.665 5.214 7.510 1.00 0.00 O ATOM 0 H TYR A 27 7.016 3.832 -0.716 1.00 0.00 H new ATOM 0 HA TYR A 27 8.665 4.587 1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.935 4.756 1.660 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.113 3.041 1.976 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.763 2.397 3.960 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.127 6.286 3.417 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.215 2.918 6.310 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.577 6.799 5.765 1.00 0.00 H new ATOM 0 HH TYR A 27 7.365 6.130 7.685 1.00 0.00 H new ATOM 79 N LYS A 28 8.701 2.187 -0.184 1.00 0.00 N ATOM 80 CA LYS A 28 9.238 0.819 -0.472 1.00 0.00 C ATOM 81 C LYS A 28 10.765 0.820 -0.466 1.00 0.00 C ATOM 82 O LYS A 28 11.368 0.124 0.328 1.00 0.00 O ATOM 83 CB LYS A 28 8.662 0.365 -1.846 1.00 0.00 C ATOM 84 CG LYS A 28 9.289 -0.988 -2.290 1.00 0.00 C ATOM 85 CD LYS A 28 10.403 -0.727 -3.319 1.00 0.00 C ATOM 86 CE LYS A 28 11.106 -2.038 -3.657 1.00 0.00 C ATOM 87 NZ LYS A 28 11.889 -2.444 -2.443 1.00 0.00 N ATOM 0 H LYS A 28 8.552 2.775 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 28 8.931 0.116 0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.579 0.263 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.862 1.128 -2.599 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.694 -1.514 -1.425 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.523 -1.631 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.981 -0.286 -4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.121 -0.011 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.380 -2.807 -3.922 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.765 -1.911 -4.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.386 -3.338 -2.633 1.00 0.00 H new ATOM 99 N ASN A 29 11.344 1.601 -1.343 1.00 0.00 N ATOM 100 CA ASN A 29 12.842 1.715 -1.464 1.00 0.00 C ATOM 101 C ASN A 29 13.560 1.462 -0.129 1.00 0.00 C ATOM 102 O ASN A 29 14.424 0.611 -0.037 1.00 0.00 O ATOM 103 CB ASN A 29 13.189 3.136 -1.988 1.00 0.00 C ATOM 104 CG ASN A 29 14.705 3.374 -2.105 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.568 2.433 -1.867 1.00 0.00 O flip ATOM 106 ND2 ASN A 29 15.140 4.459 -2.427 1.00 0.00 N flip ATOM 0 H ASN A 29 10.830 2.184 -2.003 1.00 0.00 H new ATOM 0 HA ASN A 29 13.187 0.949 -2.159 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.726 3.281 -2.964 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.759 3.881 -1.318 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.499 5.228 -2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 29 16.147 4.603 -2.501 1.00 0.00 H new ATOM 113 N LEU A 30 13.163 2.236 0.842 1.00 0.00 N ATOM 114 CA LEU A 30 13.711 2.175 2.235 1.00 0.00 C ATOM 115 C LEU A 30 13.910 0.730 2.740 1.00 0.00 C ATOM 116 O LEU A 30 14.965 0.338 3.203 1.00 0.00 O ATOM 117 CB LEU A 30 12.736 2.917 3.186 1.00 0.00 C ATOM 118 CG LEU A 30 12.332 4.330 2.659 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.348 4.958 3.660 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.561 5.255 2.522 1.00 0.00 C ATOM 0 H LEU A 30 12.442 2.947 0.722 1.00 0.00 H new ATOM 0 HA LEU A 30 14.693 2.648 2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.838 2.314 3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.200 3.020 4.167 1.00 0.00 H new ATOM 0 HG LEU A 30 11.878 4.218 1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.054 5.947 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.464 4.326 3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.828 5.047 4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.243 6.230 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 30 14.038 5.373 3.495 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.271 4.816 1.821 1.00 0.00 H new ATOM 132 N ILE A 31 12.862 -0.037 2.618 1.00 0.00 N ATOM 133 CA ILE A 31 12.877 -1.470 3.069 1.00 0.00 C ATOM 134 C ILE A 31 13.968 -2.293 2.374 1.00 0.00 C ATOM 135 O ILE A 31 14.297 -3.389 2.777 1.00 0.00 O ATOM 136 CB ILE A 31 11.451 -2.050 2.789 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.392 -1.204 3.580 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.364 -3.536 3.237 1.00 0.00 C ATOM 139 CD1 ILE A 31 8.948 -1.675 3.275 1.00 0.00 C ATOM 0 H ILE A 31 11.975 0.270 2.218 1.00 0.00 H new ATOM 0 HA ILE A 31 13.116 -1.523 4.131 1.00 0.00 H new ATOM 0 HB ILE A 31 11.252 -1.999 1.719 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.584 -1.286 4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.496 -0.151 3.317 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.364 -3.919 3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.098 -4.125 2.687 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.569 -3.607 4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.240 -1.068 3.839 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.748 -1.568 2.209 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.838 -2.721 3.562 1.00 0.00 H new ATOM 151 N GLU A 32 14.523 -1.741 1.335 1.00 0.00 N ATOM 152 CA GLU A 32 15.595 -2.451 0.574 1.00 0.00 C ATOM 153 C GLU A 32 16.969 -1.836 0.883 1.00 0.00 C ATOM 154 O GLU A 32 17.920 -1.998 0.138 1.00 0.00 O ATOM 155 CB GLU A 32 15.217 -2.335 -0.911 1.00 0.00 C ATOM 156 CG GLU A 32 13.789 -2.950 -1.102 1.00 0.00 C ATOM 157 CD GLU A 32 13.196 -2.522 -2.437 1.00 0.00 C ATOM 158 OE1 GLU A 32 13.912 -2.291 -3.395 1.00 0.00 O ATOM 0 H GLU A 32 14.280 -0.819 0.973 1.00 0.00 H new ATOM 0 HA GLU A 32 15.672 -3.501 0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.227 -1.291 -1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.943 -2.861 -1.530 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.846 -4.037 -1.055 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.137 -2.630 -0.289 1.00 0.00 H new ATOM 165 N ARG A 33 17.006 -1.155 2.001 1.00 0.00 N ATOM 166 CA ARG A 33 18.254 -0.487 2.486 1.00 0.00 C ATOM 167 C ARG A 33 18.904 -1.453 3.460 1.00 0.00 C ATOM 168 O ARG A 33 20.099 -1.649 3.409 1.00 0.00 O ATOM 169 CB ARG A 33 17.897 0.853 3.208 1.00 0.00 C ATOM 170 CG ARG A 33 19.077 1.435 4.060 1.00 0.00 C ATOM 171 CD ARG A 33 20.223 2.017 3.205 1.00 0.00 C ATOM 172 NE ARG A 33 19.703 3.262 2.537 1.00 0.00 N ATOM 173 CZ ARG A 33 20.019 3.611 1.314 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.861 2.891 0.627 1.00 0.00 N ATOM 175 NH2 ARG A 33 19.490 4.694 0.818 1.00 0.00 N ATOM 0 H ARG A 33 16.201 -1.031 2.615 1.00 0.00 H new ATOM 0 HA ARG A 33 18.925 -0.248 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.599 1.590 2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.036 0.689 3.857 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.691 2.215 4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.475 0.648 4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 33 21.087 2.249 3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 33 20.552 1.292 2.461 1.00 0.00 H new ATOM 0 HE ARG A 33 19.072 3.865 3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 33 21.274 2.056 1.041 1.00 0.00 H new ATOM 0 HH12 ARG A 33 21.107 3.163 -0.325 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.845 5.250 1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.721 4.986 -0.132 1.00 0.00 H new ATOM 189 N GLN A 34 18.091 -2.015 4.315 1.00 0.00 N ATOM 190 CA GLN A 34 18.580 -2.994 5.349 1.00 0.00 C ATOM 191 C GLN A 34 19.820 -3.803 4.918 1.00 0.00 C ATOM 192 O GLN A 34 20.747 -3.977 5.683 1.00 0.00 O ATOM 193 CB GLN A 34 17.428 -3.983 5.726 1.00 0.00 C ATOM 194 CG GLN A 34 16.860 -4.789 4.527 1.00 0.00 C ATOM 195 CD GLN A 34 16.030 -5.930 5.125 1.00 0.00 C ATOM 196 OE1 GLN A 34 15.059 -5.709 5.817 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.358 -7.169 4.909 1.00 0.00 N ATOM 0 H GLN A 34 17.087 -1.837 4.346 1.00 0.00 H new ATOM 0 HA GLN A 34 18.884 -2.395 6.207 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.796 -4.682 6.477 1.00 0.00 H new ATOM 0 HB3 GLN A 34 16.617 -3.419 6.186 1.00 0.00 H new ATOM 0 HG2 GLN A 34 16.245 -4.154 3.889 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.666 -5.180 3.905 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.169 -7.388 4.331 1.00 0.00 H new ATOM 0 HE22 GLN A 34 15.804 -7.922 5.317 1.00 0.00 H new ATOM 206 N ARG A 35 19.828 -4.268 3.694 1.00 0.00 N ATOM 207 CA ARG A 35 20.999 -5.062 3.212 1.00 0.00 C ATOM 208 C ARG A 35 22.202 -4.171 2.834 1.00 0.00 C ATOM 209 O ARG A 35 22.956 -4.464 1.927 1.00 0.00 O ATOM 210 CB ARG A 35 20.522 -5.924 1.994 1.00 0.00 C ATOM 211 CG ARG A 35 19.833 -5.139 0.820 1.00 0.00 C ATOM 212 CD ARG A 35 20.810 -4.168 0.113 1.00 0.00 C ATOM 213 NE ARG A 35 20.264 -3.886 -1.260 1.00 0.00 N ATOM 214 CZ ARG A 35 20.893 -4.202 -2.372 1.00 0.00 C ATOM 215 NH1 ARG A 35 22.063 -4.782 -2.332 1.00 0.00 N ATOM 216 NH2 ARG A 35 20.314 -3.915 -3.508 1.00 0.00 N ATOM 0 H ARG A 35 19.081 -4.134 3.013 1.00 0.00 H new ATOM 0 HA ARG A 35 21.354 -5.704 4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 35 21.384 -6.456 1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 35 19.824 -6.678 2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 35 19.439 -5.849 0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.984 -4.578 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.909 -3.244 0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.805 -4.609 0.046 1.00 0.00 H new ATOM 0 HE ARG A 35 19.357 -3.425 -1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 35 22.497 -4.994 -1.433 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.543 -5.023 -3.199 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.401 -3.459 -3.515 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.775 -4.147 -4.388 1.00 0.00 H new ATOM 230 N TYR A 36 22.340 -3.101 3.561 1.00 0.00 N ATOM 231 CA TYR A 36 23.432 -2.123 3.358 1.00 0.00 C ATOM 232 C TYR A 36 24.114 -2.019 4.728 1.00 0.00 C ATOM 233 O TYR A 36 23.989 -1.044 5.434 1.00 0.00 O ATOM 234 CB TYR A 36 22.776 -0.801 2.892 1.00 0.00 C ATOM 235 CG TYR A 36 23.798 0.272 2.483 1.00 0.00 C ATOM 236 CD1 TYR A 36 24.382 1.095 3.427 1.00 0.00 C ATOM 237 CD2 TYR A 36 24.145 0.435 1.156 1.00 0.00 C ATOM 238 CE1 TYR A 36 25.291 2.060 3.053 1.00 0.00 C ATOM 239 CE2 TYR A 36 25.056 1.403 0.784 1.00 0.00 C ATOM 240 CZ TYR A 36 25.634 2.222 1.728 1.00 0.00 C ATOM 241 OH TYR A 36 26.539 3.187 1.342 1.00 0.00 O ATOM 0 H TYR A 36 21.707 -2.858 4.323 1.00 0.00 H new ATOM 0 HA TYR A 36 24.173 -2.393 2.605 1.00 0.00 H new ATOM 0 HB2 TYR A 36 22.118 -1.007 2.048 1.00 0.00 H new ATOM 0 HB3 TYR A 36 22.151 -0.411 3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 36 24.123 0.980 4.469 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.700 -0.200 0.404 1.00 0.00 H new ATOM 0 HE1 TYR A 36 25.738 2.695 3.804 1.00 0.00 H new ATOM 0 HE2 TYR A 36 25.318 1.519 -0.257 1.00 0.00 H new ATOM 0 HH TYR A 36 26.658 3.153 0.370 1.00 0.00 H new