USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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 HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -0.717 F(o=-3.9,f=-0.72) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.254 (180deg=-0.254) USER MOD Single : A 29 ASN : amide:sc= 0.689 K(o=0.69,f=-7.7!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 2.347 5.909 -3.516 1.00 0.00 C HETATM 2 O ACE A 24 1.833 6.911 -3.969 1.00 0.00 O HETATM 3 CH3 ACE A 24 2.375 4.618 -4.333 1.00 0.00 C HETATM 0 H1 ACE A 24 3.409 4.314 -4.498 1.00 0.00 H new HETATM 0 H2 ACE A 24 1.848 3.833 -3.791 1.00 0.00 H new HETATM 0 H3 ACE A 24 1.888 4.785 -5.294 1.00 0.00 H new ATOM 7 N ARG A 25 2.895 5.857 -2.329 1.00 0.00 N ATOM 8 CA ARG A 25 2.921 7.073 -1.449 1.00 0.00 C ATOM 9 C ARG A 25 4.307 7.278 -0.830 1.00 0.00 C ATOM 10 O ARG A 25 4.864 8.356 -0.869 1.00 0.00 O ATOM 11 CB ARG A 25 1.876 6.928 -0.302 1.00 0.00 C ATOM 12 CG ARG A 25 1.953 8.211 0.574 1.00 0.00 C ATOM 13 CD ARG A 25 1.112 8.096 1.847 1.00 0.00 C ATOM 14 NE ARG A 25 1.612 9.195 2.746 1.00 0.00 N ATOM 15 CZ ARG A 25 0.916 10.241 3.112 1.00 0.00 C ATOM 16 NH1 ARG A 25 -0.308 10.400 2.702 1.00 0.00 N ATOM 17 NH2 ARG A 25 1.498 11.106 3.895 1.00 0.00 N ATOM 0 H ARG A 25 3.327 5.025 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 25 2.678 7.935 -2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.873 6.804 -0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.087 6.042 0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.992 8.403 0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.612 9.067 -0.008 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.050 8.216 1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.234 7.118 2.314 1.00 0.00 H new ATOM 0 HE ARG A 25 2.567 9.118 3.097 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.735 9.705 2.089 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.841 11.219 2.994 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.460 10.953 4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.992 11.936 4.204 1.00 0.00 H new ATOM 31 N HIS A 26 4.802 6.211 -0.266 1.00 0.00 N ATOM 32 CA HIS A 26 6.137 6.233 0.393 1.00 0.00 C ATOM 33 C HIS A 26 7.178 5.755 -0.628 1.00 0.00 C ATOM 34 O HIS A 26 6.833 5.550 -1.776 1.00 0.00 O ATOM 35 CB HIS A 26 6.059 5.300 1.623 1.00 0.00 C ATOM 36 CG HIS A 26 7.096 5.661 2.691 1.00 0.00 C ATOM 37 ND1 HIS A 26 7.982 6.709 2.717 1.00 0.00 N flip ATOM 38 CD2 HIS A 26 7.230 4.937 3.761 1.00 0.00 C flip ATOM 39 CE1 HIS A 26 8.680 6.639 3.818 1.00 0.00 C flip ATOM 40 NE2 HIS A 26 8.186 5.570 4.390 1.00 0.00 N flip ATOM 0 H HIS A 26 4.328 5.308 -0.234 1.00 0.00 H new ATOM 0 HA HIS A 26 6.425 7.230 0.728 1.00 0.00 H new ATOM 0 HB2 HIS A 26 5.060 5.355 2.056 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.212 4.269 1.305 1.00 0.00 H new ATOM 0 HD1 HIS A 26 8.079 7.424 1.996 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.693 4.047 4.054 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.464 7.295 4.167 1.00 0.00 H new ATOM 48 N TYR A 27 8.403 5.579 -0.206 1.00 0.00 N ATOM 49 CA TYR A 27 9.453 5.127 -1.151 1.00 0.00 C ATOM 50 C TYR A 27 9.909 3.704 -0.827 1.00 0.00 C ATOM 51 O TYR A 27 9.455 3.059 0.100 1.00 0.00 O ATOM 52 CB TYR A 27 10.698 6.084 -1.082 1.00 0.00 C ATOM 53 CG TYR A 27 10.437 7.397 -0.320 1.00 0.00 C ATOM 54 CD1 TYR A 27 10.547 7.432 1.057 1.00 0.00 C ATOM 55 CD2 TYR A 27 10.097 8.558 -0.988 1.00 0.00 C ATOM 56 CE1 TYR A 27 10.319 8.602 1.751 1.00 0.00 C ATOM 57 CE2 TYR A 27 9.870 9.729 -0.291 1.00 0.00 C ATOM 58 CZ TYR A 27 9.980 9.758 1.081 1.00 0.00 C ATOM 59 OH TYR A 27 9.745 10.932 1.763 1.00 0.00 O ATOM 0 H TYR A 27 8.717 5.730 0.753 1.00 0.00 H new ATOM 0 HA TYR A 27 9.024 5.146 -2.153 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.523 5.556 -0.604 1.00 0.00 H new ATOM 0 HB3 TYR A 27 11.017 6.322 -2.097 1.00 0.00 H new ATOM 0 HD1 TYR A 27 10.814 6.534 1.595 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.008 8.550 -2.064 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.407 8.612 2.827 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.604 10.628 -0.826 1.00 0.00 H new ATOM 0 HH TYR A 27 9.520 11.641 1.125 1.00 0.00 H new ATOM 69 N LYS A 28 10.820 3.320 -1.680 1.00 0.00 N ATOM 70 CA LYS A 28 11.522 2.001 -1.704 1.00 0.00 C ATOM 71 C LYS A 28 11.507 1.252 -0.369 1.00 0.00 C ATOM 72 O LYS A 28 11.324 0.051 -0.315 1.00 0.00 O ATOM 73 CB LYS A 28 12.973 2.269 -2.173 1.00 0.00 C ATOM 74 CG LYS A 28 13.651 3.379 -1.315 1.00 0.00 C ATOM 75 CD LYS A 28 15.111 3.594 -1.790 1.00 0.00 C ATOM 76 CE LYS A 28 16.029 3.586 -0.560 1.00 0.00 C ATOM 77 NZ LYS A 28 15.829 2.260 0.103 1.00 0.00 N ATOM 0 H LYS A 28 11.133 3.933 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 28 10.988 1.340 -2.387 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.554 1.349 -2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.969 2.568 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.091 4.310 -1.400 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.640 3.095 -0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.403 2.807 -2.486 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.200 4.540 -2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.071 3.722 -0.851 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.778 4.402 0.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.432 2.200 0.949 1.00 0.00 H new ATOM 89 N ASN A 29 11.733 2.034 0.651 1.00 0.00 N ATOM 90 CA ASN A 29 11.776 1.600 2.076 1.00 0.00 C ATOM 91 C ASN A 29 11.061 0.288 2.315 1.00 0.00 C ATOM 92 O ASN A 29 11.669 -0.675 2.726 1.00 0.00 O ATOM 93 CB ASN A 29 11.149 2.726 2.954 1.00 0.00 C ATOM 94 CG ASN A 29 11.848 4.069 2.686 1.00 0.00 C ATOM 95 OD1 ASN A 29 11.923 4.519 1.563 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.371 4.755 3.657 1.00 0.00 N ATOM 0 H ASN A 29 11.902 3.034 0.540 1.00 0.00 H new ATOM 0 HA ASN A 29 12.818 1.431 2.347 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.084 2.814 2.738 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.240 2.466 4.009 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.829 5.646 3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.324 4.403 4.613 1.00 0.00 H new ATOM 103 N LEU A 30 9.787 0.309 2.047 1.00 0.00 N ATOM 104 CA LEU A 30 8.917 -0.901 2.222 1.00 0.00 C ATOM 105 C LEU A 30 9.693 -2.208 1.976 1.00 0.00 C ATOM 106 O LEU A 30 9.628 -3.138 2.754 1.00 0.00 O ATOM 107 CB LEU A 30 7.731 -0.818 1.234 1.00 0.00 C ATOM 108 CG LEU A 30 6.445 -1.439 1.850 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.310 -1.357 0.822 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.616 -2.922 2.277 1.00 0.00 C ATOM 0 H LEU A 30 9.293 1.133 1.705 1.00 0.00 H new ATOM 0 HA LEU A 30 8.561 -0.914 3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.545 0.223 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.985 -1.340 0.311 1.00 0.00 H new ATOM 0 HG LEU A 30 6.221 -0.867 2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.404 -1.790 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.127 -0.314 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.591 -1.909 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.680 -3.290 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.883 -3.522 1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.405 -2.996 3.026 1.00 0.00 H new ATOM 122 N ILE A 31 10.427 -2.213 0.897 1.00 0.00 N ATOM 123 CA ILE A 31 11.223 -3.425 0.527 1.00 0.00 C ATOM 124 C ILE A 31 12.668 -3.252 0.945 1.00 0.00 C ATOM 125 O ILE A 31 13.274 -4.133 1.525 1.00 0.00 O ATOM 126 CB ILE A 31 11.139 -3.654 -1.019 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.642 -3.659 -1.457 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.776 -5.037 -1.354 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.519 -3.784 -2.996 1.00 0.00 C ATOM 0 H ILE A 31 10.512 -1.428 0.251 1.00 0.00 H new ATOM 0 HA ILE A 31 10.812 -4.292 1.045 1.00 0.00 H new ATOM 0 HB ILE A 31 11.670 -2.860 -1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.121 -4.488 -0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.158 -2.742 -1.122 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.725 -5.210 -2.429 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.818 -5.045 -1.035 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.231 -5.824 -0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.466 -3.785 -3.278 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.021 -2.941 -3.471 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.984 -4.714 -3.324 1.00 0.00 H new ATOM 141 N GLU A 32 13.169 -2.093 0.636 1.00 0.00 N ATOM 142 CA GLU A 32 14.594 -1.770 0.982 1.00 0.00 C ATOM 143 C GLU A 32 14.871 -2.002 2.468 1.00 0.00 C ATOM 144 O GLU A 32 16.014 -2.115 2.863 1.00 0.00 O ATOM 145 CB GLU A 32 14.889 -0.301 0.613 1.00 0.00 C ATOM 146 CG GLU A 32 16.404 0.048 0.891 1.00 0.00 C ATOM 147 CD GLU A 32 16.783 1.365 0.175 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.906 1.521 -0.266 1.00 0.00 O ATOM 0 H GLU A 32 12.660 -1.349 0.158 1.00 0.00 H new ATOM 0 HA GLU A 32 15.247 -2.432 0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.658 -0.131 -0.439 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.245 0.361 1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.572 0.146 1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.043 -0.763 0.541 1.00 0.00 H new ATOM 155 N ARG A 33 13.814 -2.037 3.228 1.00 0.00 N ATOM 156 CA ARG A 33 13.903 -2.265 4.700 1.00 0.00 C ATOM 157 C ARG A 33 13.549 -3.733 4.971 1.00 0.00 C ATOM 158 O ARG A 33 14.279 -4.450 5.628 1.00 0.00 O ATOM 159 CB ARG A 33 12.910 -1.316 5.459 1.00 0.00 C ATOM 160 CG ARG A 33 13.687 -0.493 6.525 1.00 0.00 C ATOM 161 CD ARG A 33 12.688 0.281 7.422 1.00 0.00 C ATOM 162 NE ARG A 33 13.462 1.060 8.456 1.00 0.00 N ATOM 163 CZ ARG A 33 13.866 0.517 9.580 1.00 0.00 C ATOM 164 NH1 ARG A 33 13.625 -0.746 9.781 1.00 0.00 N ATOM 165 NH2 ARG A 33 14.503 1.246 10.454 1.00 0.00 N ATOM 0 H ARG A 33 12.863 -1.913 2.881 1.00 0.00 H new ATOM 0 HA ARG A 33 14.910 -2.048 5.056 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.421 -0.645 4.753 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.126 -1.902 5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.299 -1.157 7.136 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.366 0.205 6.035 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.083 0.956 6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.002 -0.413 7.908 1.00 0.00 H new ATOM 0 HE ARG A 33 13.678 2.040 8.276 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.132 -1.290 9.073 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.929 -1.192 10.647 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.684 2.231 10.261 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.820 0.831 11.330 1.00 0.00 H new ATOM 179 N GLN A 34 12.422 -4.147 4.459 1.00 0.00 N ATOM 180 CA GLN A 34 11.958 -5.567 4.649 1.00 0.00 C ATOM 181 C GLN A 34 13.084 -6.559 4.294 1.00 0.00 C ATOM 182 O GLN A 34 13.401 -7.432 5.078 1.00 0.00 O ATOM 183 CB GLN A 34 10.709 -5.827 3.761 1.00 0.00 C ATOM 184 CG GLN A 34 10.127 -7.238 4.070 1.00 0.00 C ATOM 185 CD GLN A 34 8.848 -7.453 3.255 1.00 0.00 C ATOM 186 OE1 GLN A 34 8.853 -7.312 2.051 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.735 -7.792 3.839 1.00 0.00 N ATOM 0 H GLN A 34 11.791 -3.562 3.911 1.00 0.00 H new ATOM 0 HA GLN A 34 11.693 -5.716 5.696 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.954 -5.063 3.947 1.00 0.00 H new ATOM 0 HB3 GLN A 34 10.980 -5.758 2.707 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.860 -8.007 3.826 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.912 -7.329 5.135 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.707 -7.916 4.851 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.891 -7.933 3.285 1.00 0.00 H new ATOM 196 N ARG A 35 13.682 -6.409 3.136 1.00 0.00 N ATOM 197 CA ARG A 35 14.786 -7.356 2.757 1.00 0.00 C ATOM 198 C ARG A 35 16.129 -6.954 3.393 1.00 0.00 C ATOM 199 O ARG A 35 17.191 -7.058 2.808 1.00 0.00 O ATOM 200 CB ARG A 35 14.964 -7.392 1.215 1.00 0.00 C ATOM 201 CG ARG A 35 14.008 -8.424 0.578 1.00 0.00 C ATOM 202 CD ARG A 35 14.445 -8.724 -0.880 1.00 0.00 C ATOM 203 NE ARG A 35 15.881 -9.201 -0.861 1.00 0.00 N ATOM 204 CZ ARG A 35 16.271 -10.411 -1.190 1.00 0.00 C ATOM 205 NH1 ARG A 35 15.405 -11.314 -1.552 1.00 0.00 N ATOM 206 NH2 ARG A 35 17.547 -10.680 -1.135 1.00 0.00 N ATOM 0 H ARG A 35 13.462 -5.689 2.448 1.00 0.00 H new ATOM 0 HA ARG A 35 14.500 -8.340 3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.770 -6.404 0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.995 -7.644 0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.010 -9.343 1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 35 12.987 -8.042 0.589 1.00 0.00 H new ATOM 0 HD2 ARG A 35 13.799 -9.484 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 35 14.351 -7.829 -1.496 1.00 0.00 H new ATOM 0 HE ARG A 35 16.597 -8.535 -0.572 1.00 0.00 H new ATOM 0 HH11 ARG A 35 14.412 -11.085 -1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.720 -12.250 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.208 -9.960 -0.843 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.883 -11.610 -1.384 1.00 0.00 H new ATOM 220 N TYR A 36 16.017 -6.504 4.603 1.00 0.00 N ATOM 221 CA TYR A 36 17.197 -6.075 5.398 1.00 0.00 C ATOM 222 C TYR A 36 16.848 -6.673 6.750 1.00 0.00 C ATOM 223 O TYR A 36 17.538 -7.507 7.291 1.00 0.00 O ATOM 224 CB TYR A 36 17.282 -4.525 5.469 1.00 0.00 C ATOM 225 CG TYR A 36 18.634 -4.114 6.083 1.00 0.00 C ATOM 226 CD1 TYR A 36 18.926 -4.366 7.411 1.00 0.00 C ATOM 227 CD2 TYR A 36 19.586 -3.485 5.304 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.144 -3.997 7.946 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.802 -3.117 5.842 1.00 0.00 C ATOM 230 CZ TYR A 36 21.089 -3.370 7.166 1.00 0.00 C ATOM 231 OH TYR A 36 22.305 -2.999 7.694 1.00 0.00 O ATOM 0 H TYR A 36 15.127 -6.412 5.093 1.00 0.00 H new ATOM 0 HA TYR A 36 18.162 -6.389 4.999 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.178 -4.098 4.471 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.462 -4.132 6.071 1.00 0.00 H new ATOM 0 HD1 TYR A 36 18.194 -4.856 8.036 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.376 -3.280 4.265 1.00 0.00 H new ATOM 0 HE1 TYR A 36 20.357 -4.202 8.985 1.00 0.00 H new ATOM 0 HE2 TYR A 36 21.536 -2.626 5.220 1.00 0.00 H new ATOM 0 HH TYR A 36 22.846 -2.570 6.999 1.00 0.00 H new HETATM 241 N NH2 A 37 15.755 -6.268 7.328 1.00 0.00 N TER 244 NH2 A 37