USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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= -2.35 X(o=-2.4,f=-2.4) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.5 (180deg=-0.5) USER MOD Single : A 29 ASN : amide:sc=-0.00915 K(o=-0.0091,f=-0.69) USER MOD Single : A 34 GLN : amide:sc= 1.05 K(o=1.1,f=-0.011) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 3.757 2.628 -3.845 1.00 0.00 C HETATM 2 O ACE A 24 2.869 3.143 -4.492 1.00 0.00 O HETATM 3 CH3 ACE A 24 4.970 2.017 -4.548 1.00 0.00 C HETATM 0 H1 ACE A 24 5.877 2.522 -4.214 1.00 0.00 H new HETATM 0 H2 ACE A 24 5.035 0.956 -4.305 1.00 0.00 H new HETATM 0 H3 ACE A 24 4.864 2.137 -5.626 1.00 0.00 H new ATOM 7 N ARG A 25 3.738 2.562 -2.539 1.00 0.00 N ATOM 8 CA ARG A 25 2.582 3.137 -1.763 1.00 0.00 C ATOM 9 C ARG A 25 3.093 4.391 -1.038 1.00 0.00 C ATOM 10 O ARG A 25 2.424 5.405 -0.990 1.00 0.00 O ATOM 11 CB ARG A 25 2.078 2.033 -0.771 1.00 0.00 C ATOM 12 CG ARG A 25 0.657 2.329 -0.177 1.00 0.00 C ATOM 13 CD ARG A 25 0.697 3.465 0.863 1.00 0.00 C ATOM 14 NE ARG A 25 -0.679 3.645 1.456 1.00 0.00 N ATOM 15 CZ ARG A 25 -1.412 4.722 1.290 1.00 0.00 C ATOM 16 NH1 ARG A 25 -0.974 5.711 0.557 1.00 0.00 N ATOM 17 NH2 ARG A 25 -2.580 4.767 1.871 1.00 0.00 N ATOM 0 H ARG A 25 4.470 2.136 -1.970 1.00 0.00 H new ATOM 0 HA ARG A 25 1.744 3.427 -2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.054 1.074 -1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.792 1.937 0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.025 2.598 -0.983 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.261 1.425 0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.416 3.230 1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.028 4.392 0.394 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.062 2.886 2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.059 5.649 0.111 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.547 6.545 0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.900 3.979 2.435 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.173 5.590 1.761 1.00 0.00 H new ATOM 31 N HIS A 26 4.271 4.264 -0.484 1.00 0.00 N ATOM 32 CA HIS A 26 4.924 5.380 0.257 1.00 0.00 C ATOM 33 C HIS A 26 6.323 5.647 -0.321 1.00 0.00 C ATOM 34 O HIS A 26 6.527 6.631 -1.003 1.00 0.00 O ATOM 35 CB HIS A 26 5.029 4.999 1.759 1.00 0.00 C ATOM 36 CG HIS A 26 3.660 5.004 2.449 1.00 0.00 C ATOM 37 ND1 HIS A 26 3.438 4.297 3.519 1.00 0.00 N ATOM 38 CD2 HIS A 26 2.529 5.703 2.102 1.00 0.00 C ATOM 39 CE1 HIS A 26 2.191 4.595 3.776 1.00 0.00 C ATOM 40 NE2 HIS A 26 1.588 5.431 2.967 1.00 0.00 N ATOM 0 H HIS A 26 4.822 3.406 -0.517 1.00 0.00 H new ATOM 0 HA HIS A 26 4.328 6.287 0.153 1.00 0.00 H new ATOM 0 HB2 HIS A 26 5.478 4.010 1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.693 5.700 2.265 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.434 6.367 1.255 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.677 4.168 4.624 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.630 5.780 3.003 1.00 0.00 H new ATOM 48 N TYR A 27 7.246 4.766 -0.037 1.00 0.00 N ATOM 49 CA TYR A 27 8.642 4.906 -0.529 1.00 0.00 C ATOM 50 C TYR A 27 9.109 3.516 -0.962 1.00 0.00 C ATOM 51 O TYR A 27 8.421 2.534 -0.762 1.00 0.00 O ATOM 52 CB TYR A 27 9.531 5.445 0.628 1.00 0.00 C ATOM 53 CG TYR A 27 10.159 6.806 0.280 1.00 0.00 C ATOM 54 CD1 TYR A 27 11.083 6.922 -0.744 1.00 0.00 C ATOM 55 CD2 TYR A 27 9.817 7.942 0.996 1.00 0.00 C ATOM 56 CE1 TYR A 27 11.649 8.141 -1.042 1.00 0.00 C ATOM 57 CE2 TYR A 27 10.387 9.161 0.692 1.00 0.00 C ATOM 58 CZ TYR A 27 11.307 9.264 -0.329 1.00 0.00 C ATOM 59 OH TYR A 27 11.888 10.473 -0.640 1.00 0.00 O ATOM 0 H TYR A 27 7.082 3.935 0.531 1.00 0.00 H new ATOM 0 HA TYR A 27 8.708 5.601 -1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.931 5.542 1.533 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.320 4.725 0.845 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.362 6.048 -1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.098 7.873 1.799 1.00 0.00 H new ATOM 0 HE1 TYR A 27 12.369 8.215 -1.844 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.111 10.039 1.257 1.00 0.00 H new ATOM 0 HH TYR A 27 11.538 11.167 -0.043 1.00 0.00 H new ATOM 69 N LYS A 28 10.279 3.492 -1.527 1.00 0.00 N ATOM 70 CA LYS A 28 10.900 2.215 -2.009 1.00 0.00 C ATOM 71 C LYS A 28 11.239 1.435 -0.728 1.00 0.00 C ATOM 72 O LYS A 28 10.995 0.249 -0.619 1.00 0.00 O ATOM 73 CB LYS A 28 12.179 2.574 -2.842 1.00 0.00 C ATOM 74 CG LYS A 28 12.689 1.363 -3.678 1.00 0.00 C ATOM 75 CD LYS A 28 13.465 0.346 -2.841 1.00 0.00 C ATOM 76 CE LYS A 28 14.943 0.764 -2.706 1.00 0.00 C ATOM 77 NZ LYS A 28 15.384 0.108 -1.455 1.00 0.00 N ATOM 0 H LYS A 28 10.852 4.322 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 28 10.255 1.620 -2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.955 3.407 -3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.968 2.908 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.838 0.867 -4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.328 1.727 -4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.014 0.262 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.401 -0.638 -3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.532 0.432 -3.561 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.048 1.847 -2.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.383 0.335 -1.278 1.00 0.00 H new ATOM 89 N ASN A 29 11.815 2.180 0.189 1.00 0.00 N ATOM 90 CA ASN A 29 12.247 1.691 1.536 1.00 0.00 C ATOM 91 C ASN A 29 11.479 0.459 1.983 1.00 0.00 C ATOM 92 O ASN A 29 12.074 -0.506 2.414 1.00 0.00 O ATOM 93 CB ASN A 29 12.068 2.832 2.562 1.00 0.00 C ATOM 94 CG ASN A 29 13.159 2.668 3.626 1.00 0.00 C ATOM 95 OD1 ASN A 29 13.054 1.891 4.552 1.00 0.00 O ATOM 96 ND2 ASN A 29 14.236 3.388 3.515 1.00 0.00 N ATOM 0 H ASN A 29 12.013 3.170 0.043 1.00 0.00 H new ATOM 0 HA ASN A 29 13.295 1.398 1.469 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.151 3.803 2.074 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.079 2.787 3.017 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.984 3.297 4.203 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.333 4.044 2.740 1.00 0.00 H new ATOM 103 N LEU A 30 10.179 0.569 1.869 1.00 0.00 N ATOM 104 CA LEU A 30 9.243 -0.546 2.251 1.00 0.00 C ATOM 105 C LEU A 30 9.906 -1.908 1.996 1.00 0.00 C ATOM 106 O LEU A 30 9.915 -2.788 2.833 1.00 0.00 O ATOM 107 CB LEU A 30 7.940 -0.446 1.414 1.00 0.00 C ATOM 108 CG LEU A 30 7.148 0.855 1.730 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.934 0.932 0.776 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.605 0.818 3.181 1.00 0.00 C ATOM 0 H LEU A 30 9.711 1.405 1.519 1.00 0.00 H new ATOM 0 HA LEU A 30 9.007 -0.456 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.187 -0.472 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.311 -1.313 1.616 1.00 0.00 H new ATOM 0 HG LEU A 30 7.810 1.712 1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.366 1.839 0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.283 0.950 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.296 0.061 0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.053 1.735 3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.942 -0.039 3.299 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.438 0.731 3.879 1.00 0.00 H new ATOM 122 N ILE A 31 10.464 -2.037 0.820 1.00 0.00 N ATOM 123 CA ILE A 31 11.141 -3.316 0.453 1.00 0.00 C ATOM 124 C ILE A 31 12.475 -3.311 1.182 1.00 0.00 C ATOM 125 O ILE A 31 12.765 -4.165 1.991 1.00 0.00 O ATOM 126 CB ILE A 31 11.357 -3.371 -1.086 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.982 -3.203 -1.787 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.982 -4.747 -1.446 1.00 0.00 C ATOM 129 CD1 ILE A 31 10.147 -3.213 -3.323 1.00 0.00 C ATOM 0 H ILE A 31 10.480 -1.314 0.100 1.00 0.00 H new ATOM 0 HA ILE A 31 10.547 -4.186 0.732 1.00 0.00 H new ATOM 0 HB ILE A 31 12.025 -2.575 -1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.313 -4.008 -1.483 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.520 -2.268 -1.472 1.00 0.00 H new ATOM 0 HG21 ILE A 31 12.141 -4.804 -2.523 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.937 -4.859 -0.932 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.308 -5.545 -1.136 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.171 -3.094 -3.795 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.798 -2.392 -3.624 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.588 -4.160 -3.635 1.00 0.00 H new ATOM 141 N GLU A 32 13.237 -2.316 0.848 1.00 0.00 N ATOM 142 CA GLU A 32 14.612 -2.044 1.406 1.00 0.00 C ATOM 143 C GLU A 32 14.728 -2.352 2.912 1.00 0.00 C ATOM 144 O GLU A 32 15.803 -2.620 3.408 1.00 0.00 O ATOM 145 CB GLU A 32 14.938 -0.553 1.146 1.00 0.00 C ATOM 146 CG GLU A 32 16.404 -0.293 0.598 1.00 0.00 C ATOM 147 CD GLU A 32 16.181 0.671 -0.577 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.680 1.776 -0.657 1.00 0.00 O ATOM 0 H GLU A 32 12.949 -1.622 0.159 1.00 0.00 H new ATOM 0 HA GLU A 32 15.321 -2.705 0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.219 -0.155 0.430 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.805 0.003 2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 32 17.046 0.146 1.361 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.881 -1.218 0.274 1.00 0.00 H new ATOM 155 N ARG A 33 13.609 -2.290 3.580 1.00 0.00 N ATOM 156 CA ARG A 33 13.530 -2.550 5.049 1.00 0.00 C ATOM 157 C ARG A 33 13.220 -4.020 5.355 1.00 0.00 C ATOM 158 O ARG A 33 13.725 -4.571 6.313 1.00 0.00 O ATOM 159 CB ARG A 33 12.447 -1.587 5.586 1.00 0.00 C ATOM 160 CG ARG A 33 12.584 -1.331 7.114 1.00 0.00 C ATOM 161 CD ARG A 33 12.472 0.199 7.311 1.00 0.00 C ATOM 162 NE ARG A 33 12.531 0.527 8.780 1.00 0.00 N ATOM 163 CZ ARG A 33 13.563 1.090 9.361 1.00 0.00 C ATOM 164 NH1 ARG A 33 14.632 1.352 8.660 1.00 0.00 N ATOM 165 NH2 ARG A 33 13.486 1.357 10.638 1.00 0.00 N ATOM 0 H ARG A 33 12.712 -2.061 3.152 1.00 0.00 H new ATOM 0 HA ARG A 33 14.486 -2.368 5.540 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.513 -0.638 5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.461 -2.001 5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.802 -1.852 7.667 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.539 -1.702 7.486 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.281 0.704 6.783 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.537 0.563 6.884 1.00 0.00 H new ATOM 0 HE ARG A 33 11.721 0.298 9.356 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.661 1.119 7.667 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.439 1.790 9.105 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.638 1.128 11.157 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.274 1.795 11.116 1.00 0.00 H new ATOM 179 N GLN A 34 12.405 -4.617 4.539 1.00 0.00 N ATOM 180 CA GLN A 34 12.037 -6.055 4.743 1.00 0.00 C ATOM 181 C GLN A 34 13.262 -6.864 4.272 1.00 0.00 C ATOM 182 O GLN A 34 13.693 -7.815 4.893 1.00 0.00 O ATOM 183 CB GLN A 34 10.767 -6.352 3.899 1.00 0.00 C ATOM 184 CG GLN A 34 9.606 -5.459 4.429 1.00 0.00 C ATOM 185 CD GLN A 34 8.339 -5.640 3.581 1.00 0.00 C ATOM 186 OE1 GLN A 34 7.735 -6.691 3.572 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.881 -4.667 2.847 1.00 0.00 N ATOM 0 H GLN A 34 11.970 -4.173 3.730 1.00 0.00 H new ATOM 0 HA GLN A 34 11.803 -6.311 5.776 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.955 -6.145 2.845 1.00 0.00 H new ATOM 0 HB3 GLN A 34 10.500 -7.406 3.974 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.392 -5.713 5.467 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.911 -4.413 4.414 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.365 -3.769 2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.039 -4.803 2.288 1.00 0.00 H new ATOM 196 N ARG A 35 13.817 -6.439 3.172 1.00 0.00 N ATOM 197 CA ARG A 35 15.018 -7.117 2.595 1.00 0.00 C ATOM 198 C ARG A 35 16.254 -6.345 3.091 1.00 0.00 C ATOM 199 O ARG A 35 17.092 -5.878 2.340 1.00 0.00 O ATOM 200 CB ARG A 35 14.965 -7.072 1.062 1.00 0.00 C ATOM 201 CG ARG A 35 13.923 -8.073 0.515 1.00 0.00 C ATOM 202 CD ARG A 35 13.882 -7.991 -1.029 1.00 0.00 C ATOM 203 NE ARG A 35 15.273 -8.215 -1.571 1.00 0.00 N ATOM 204 CZ ARG A 35 15.856 -7.410 -2.433 1.00 0.00 C ATOM 205 NH1 ARG A 35 15.239 -6.357 -2.897 1.00 0.00 N ATOM 206 NH2 ARG A 35 17.064 -7.702 -2.818 1.00 0.00 N ATOM 0 H ARG A 35 13.485 -5.636 2.637 1.00 0.00 H new ATOM 0 HA ARG A 35 15.055 -8.162 2.904 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.714 -6.064 0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.948 -7.305 0.653 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.178 -9.085 0.828 1.00 0.00 H new ATOM 0 HG3 ARG A 35 12.939 -7.850 0.927 1.00 0.00 H new ATOM 0 HD2 ARG A 35 13.198 -8.740 -1.428 1.00 0.00 H new ATOM 0 HD3 ARG A 35 13.508 -7.017 -1.344 1.00 0.00 H new ATOM 0 HE ARG A 35 15.789 -9.035 -1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 35 14.289 -6.147 -2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.707 -5.744 -3.565 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.529 -8.533 -2.452 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.546 -7.100 -3.485 1.00 0.00 H new ATOM 220 N TYR A 36 16.287 -6.259 4.388 1.00 0.00 N ATOM 221 CA TYR A 36 17.397 -5.555 5.101 1.00 0.00 C ATOM 222 C TYR A 36 18.130 -6.601 5.948 1.00 0.00 C ATOM 223 O TYR A 36 19.340 -6.640 6.012 1.00 0.00 O ATOM 224 CB TYR A 36 16.800 -4.450 5.997 1.00 0.00 C ATOM 225 CG TYR A 36 17.864 -3.397 6.380 1.00 0.00 C ATOM 226 CD1 TYR A 36 18.992 -3.710 7.119 1.00 0.00 C ATOM 227 CD2 TYR A 36 17.688 -2.089 5.973 1.00 0.00 C ATOM 228 CE1 TYR A 36 19.918 -2.732 7.440 1.00 0.00 C ATOM 229 CE2 TYR A 36 18.609 -1.118 6.294 1.00 0.00 C ATOM 230 CZ TYR A 36 19.728 -1.428 7.028 1.00 0.00 C ATOM 231 OH TYR A 36 20.626 -0.427 7.332 1.00 0.00 O ATOM 0 H TYR A 36 15.576 -6.655 5.003 1.00 0.00 H new ATOM 0 HA TYR A 36 18.091 -5.089 4.401 1.00 0.00 H new ATOM 0 HB2 TYR A 36 15.976 -3.963 5.476 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.386 -4.897 6.901 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.151 -4.726 7.448 1.00 0.00 H new ATOM 0 HD2 TYR A 36 16.815 -1.824 5.395 1.00 0.00 H new ATOM 0 HE1 TYR A 36 20.794 -2.991 8.016 1.00 0.00 H new ATOM 0 HE2 TYR A 36 18.450 -0.102 5.965 1.00 0.00 H new ATOM 0 HH TYR A 36 20.313 0.420 6.951 1.00 0.00 H new HETATM 241 N NH2 A 37 17.454 -7.478 6.628 1.00 0.00 N TER 244 NH2 A 37