USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 hydrogens (27 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 2 MK8 HN : A 2 MK8 N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 2 MK8 HEB : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 2 MK8 HE : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 6 MK8 HN : A 6 MK8 N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 6 MK8 HEA : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD NoAdj-H: A 6 MK8 HE : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD Set 1.1: A 1 HIS : no HD1:sc= -2.26! K(o=-2.4!,f=-1.8) USER MOD Set 1.2: A 5 HIS : no HD1:sc= -0.121 K(o=-2.4,f=-1.8) USER MOD Single : A 9 GLN : amide:sc= -0.316 K(o=-0.32,f=-2.7!) USER MOD Single : A 11 SER OG : rot 75:sc= 1.28 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.166 -2.498 6.924 1.00 0.00 C HETATM 2 O ACE A 0 -3.517 -3.082 5.878 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.951 -3.305 8.187 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.921 -3.188 8.523 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.629 -2.952 8.964 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.149 -4.358 7.984 1.00 0.00 H new ATOM 7 N HIS A 1 -2.951 -1.136 7.037 1.00 0.00 N ATOM 8 CA HIS A 1 -3.108 -0.174 5.923 1.00 0.00 C ATOM 9 C HIS A 1 -1.823 -0.096 5.113 1.00 0.00 C ATOM 10 O HIS A 1 -1.839 0.327 3.950 1.00 0.00 O ATOM 11 CB HIS A 1 -3.466 1.209 6.456 1.00 0.00 C ATOM 12 CG HIS A 1 -4.194 2.066 5.467 1.00 0.00 C ATOM 13 ND1 HIS A 1 -5.514 1.853 5.104 1.00 0.00 N ATOM 14 CD2 HIS A 1 -3.783 3.147 4.770 1.00 0.00 C ATOM 15 CE1 HIS A 1 -5.877 2.772 4.219 1.00 0.00 C ATOM 16 NE2 HIS A 1 -4.843 3.569 3.999 1.00 0.00 N ATOM 0 H HIS A 1 -2.665 -0.695 7.911 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.916 -0.522 5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.082 1.096 7.348 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.552 1.719 6.762 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.802 3.598 4.810 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -6.850 2.856 3.757 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -4.833 4.366 3.362 1.00 0.00 H new HETATM 25 C MK8 A 2 0.635 -1.295 3.779 1.00 0.00 C HETATM 26 N MK8 A 2 -0.683 -0.529 5.768 1.00 0.00 N HETATM 27 O MK8 A 2 0.999 -0.746 2.719 1.00 0.00 O HETATM 28 CA MK8 A 2 0.688 -0.556 5.183 1.00 0.00 C HETATM 29 CB MK8 A 2 1.568 -1.327 6.238 1.00 0.00 C HETATM 30 CD MK8 A 2 2.868 -3.184 5.101 1.00 0.00 C HETATM 31 CE MK8 A 2 4.122 -3.803 4.438 1.00 0.00 C HETATM 32 CG MK8 A 2 2.979 -1.867 5.847 1.00 0.00 C HETATM 33 CB1 MK8 A 2 1.224 0.903 5.129 1.00 0.00 C HETATM 0 HB1B MK8 A 2 2.240 0.903 4.735 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 0.584 1.502 4.482 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.842 -0.090 6.675 1.00 0.00 H new HETATM 0 HGA MK8 A 2 3.493 -1.135 5.225 1.00 0.00 H new HETATM 0 HG MK8 A 2 3.582 -2.003 6.745 1.00 0.00 H new HETATM 0 HEA MK8 A 2 4.879 -3.993 5.199 1.00 0.00 H new HETATM 0 HDA MK8 A 2 2.119 -3.053 4.320 1.00 0.00 H new HETATM 0 HD MK8 A 2 2.473 -3.921 5.800 1.00 0.00 H new HETATM 0 HBA MK8 A 2 1.703 -0.663 7.092 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 1.224 1.328 6.133 1.00 0.00 H new HETATM 0 HB MK8 A 2 0.982 -2.178 6.585 1.00 0.00 H new ATOM 45 N ILE A 3 0.204 -2.606 3.857 1.00 0.00 N ATOM 46 CA ILE A 3 0.120 -3.551 2.703 1.00 0.00 C ATOM 47 C ILE A 3 -0.675 -2.904 1.546 1.00 0.00 C ATOM 48 O ILE A 3 -0.341 -3.117 0.365 1.00 0.00 O ATOM 49 CB ILE A 3 -0.504 -4.970 3.070 1.00 0.00 C ATOM 50 CG1 ILE A 3 -0.007 -5.541 4.421 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.176 -6.022 2.007 1.00 0.00 C ATOM 52 CD1 ILE A 3 -0.678 -4.968 5.651 1.00 0.00 C ATOM 0 H ILE A 3 -0.095 -3.028 4.736 1.00 0.00 H new ATOM 0 HA ILE A 3 1.148 -3.745 2.395 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.575 -4.779 3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.155 -6.621 4.417 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.066 -5.366 4.498 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.618 -6.977 2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.581 -5.707 1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.905 -6.133 1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.260 -5.433 6.544 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.509 -3.892 5.689 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.749 -5.166 5.607 1.00 0.00 H new ATOM 64 N LEU A 4 -1.715 -2.104 1.952 1.00 0.00 N ATOM 65 CA LEU A 4 -2.606 -1.365 1.038 1.00 0.00 C ATOM 66 C LEU A 4 -1.792 -0.357 0.239 1.00 0.00 C ATOM 67 O LEU A 4 -1.891 -0.311 -0.995 1.00 0.00 O ATOM 68 CB LEU A 4 -3.709 -0.663 1.866 1.00 0.00 C ATOM 69 CG LEU A 4 -4.864 0.003 1.097 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.054 0.173 2.017 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.472 1.375 0.536 1.00 0.00 C ATOM 0 H LEU A 4 -1.947 -1.964 2.935 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.081 -2.050 0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.139 -1.399 2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.232 0.099 2.482 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.113 -0.647 0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.871 0.645 1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.376 -0.803 2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.773 0.800 2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.319 1.805 0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.186 2.035 1.355 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.631 1.262 -0.148 1.00 0.00 H new ATOM 83 N HIS A 5 -0.989 0.449 1.006 1.00 0.00 N ATOM 84 CA HIS A 5 -0.110 1.506 0.481 1.00 0.00 C ATOM 85 C HIS A 5 0.975 0.958 -0.427 1.00 0.00 C ATOM 86 O HIS A 5 1.252 1.562 -1.477 1.00 0.00 O ATOM 87 CB HIS A 5 0.508 2.264 1.646 1.00 0.00 C ATOM 88 CG HIS A 5 -0.101 3.606 1.854 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.154 4.693 1.039 1.00 0.00 N ATOM 90 CD2 HIS A 5 -0.955 4.041 2.810 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.511 5.742 1.493 1.00 0.00 C ATOM 92 NE2 HIS A 5 -1.192 5.371 2.564 1.00 0.00 N ATOM 0 H HIS A 5 -0.947 0.367 2.022 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.716 2.179 -0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.396 1.675 2.556 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.578 2.379 1.471 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.371 3.453 3.614 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.500 6.732 1.063 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.797 5.976 3.119 1.00 0.00 H new HETATM 101 C MK8 A 6 2.247 -1.165 -2.217 1.00 0.00 C HETATM 102 N MK8 A 6 1.620 -0.199 -0.001 1.00 0.00 N HETATM 103 O MK8 A 6 3.060 -1.446 -3.131 1.00 0.00 O HETATM 104 CA MK8 A 6 2.732 -0.883 -0.758 1.00 0.00 C HETATM 105 CB MK8 A 6 3.065 -2.269 -0.115 1.00 0.00 C HETATM 106 CD MK8 A 6 3.411 -3.789 1.884 1.00 0.00 C HETATM 107 CE MK8 A 6 4.352 -4.056 3.093 1.00 0.00 C HETATM 108 CG MK8 A 6 3.149 -2.358 1.433 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.012 0.012 -0.754 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.811 -0.494 -1.295 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.792 0.964 -1.238 1.00 0.00 H new HETATM 0 HNA MK8 A 6 1.755 0.065 0.975 1.00 0.00 H new HETATM 0 HGA MK8 A 6 3.945 -1.707 1.796 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.218 -1.999 1.873 1.00 0.00 H new HETATM 0 HEB MK8 A 6 5.344 -3.660 2.876 1.00 0.00 H new HETATM 0 HDA MK8 A 6 3.817 -4.330 1.030 1.00 0.00 H new HETATM 0 HD MK8 A 6 2.446 -4.239 2.117 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.310 -2.981 -0.449 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.327 0.192 0.274 1.00 0.00 H new HETATM 0 HB MK8 A 6 4.020 -2.603 -0.520 1.00 0.00 H new ATOM 121 N LEU A 7 0.871 -1.129 -2.383 1.00 0.00 N ATOM 122 CA LEU A 7 0.171 -1.391 -3.662 1.00 0.00 C ATOM 123 C LEU A 7 0.095 -0.133 -4.542 1.00 0.00 C ATOM 124 O LEU A 7 0.268 -0.225 -5.771 1.00 0.00 O ATOM 125 CB LEU A 7 -1.246 -1.960 -3.384 1.00 0.00 C ATOM 126 CG LEU A 7 -2.002 -2.560 -4.599 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.543 -3.981 -4.911 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.508 -2.537 -4.356 1.00 0.00 C ATOM 0 H LEU A 7 0.233 -0.914 -1.616 1.00 0.00 H new ATOM 0 HA LEU A 7 0.748 -2.132 -4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.159 -2.733 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.857 -1.162 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.769 -1.939 -5.464 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.098 -4.363 -5.768 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.478 -3.977 -5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.725 -4.620 -4.047 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.022 -2.961 -5.218 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.742 -3.125 -3.468 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.837 -1.508 -4.208 1.00 0.00 H new ATOM 140 N LEU A 8 -0.186 1.034 -3.871 1.00 0.00 N ATOM 141 CA LEU A 8 -0.320 2.363 -4.505 1.00 0.00 C ATOM 142 C LEU A 8 1.038 2.974 -4.875 1.00 0.00 C ATOM 143 O LEU A 8 1.151 3.654 -5.913 1.00 0.00 O ATOM 144 CB LEU A 8 -1.047 3.323 -3.512 1.00 0.00 C ATOM 145 CG LEU A 8 -2.600 3.208 -3.251 1.00 0.00 C ATOM 146 CD1 LEU A 8 -3.439 3.557 -4.489 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.057 1.846 -2.687 1.00 0.00 C ATOM 0 H LEU A 8 -0.325 1.061 -2.861 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.890 2.235 -5.425 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.553 3.215 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.857 4.340 -3.856 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.780 3.953 -2.476 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.498 3.460 -4.250 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.228 4.582 -4.794 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.187 2.877 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.137 1.857 -2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.795 1.055 -3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.562 1.663 -1.733 1.00 0.00 H new ATOM 159 N GLN A 9 2.053 2.715 -3.985 1.00 0.00 N ATOM 160 CA GLN A 9 3.441 3.205 -4.129 1.00 0.00 C ATOM 161 C GLN A 9 4.191 2.429 -5.216 1.00 0.00 C ATOM 162 O GLN A 9 5.003 3.039 -5.951 1.00 0.00 O ATOM 163 CB GLN A 9 4.175 3.097 -2.786 1.00 0.00 C ATOM 164 CG GLN A 9 3.541 3.931 -1.662 1.00 0.00 C ATOM 165 CD GLN A 9 3.789 5.417 -1.813 1.00 0.00 C ATOM 166 OE1 GLN A 9 3.440 6.015 -2.830 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.390 6.035 -0.796 1.00 0.00 N ATOM 0 H GLN A 9 1.914 2.154 -3.145 1.00 0.00 H new ATOM 0 HA GLN A 9 3.407 4.251 -4.432 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.200 2.051 -2.480 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.209 3.414 -2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.467 3.748 -1.644 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.937 3.598 -0.703 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.665 5.506 0.031 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.575 7.037 -0.845 1.00 0.00 H new ATOM 176 N ASP A 10 3.891 1.086 -5.291 1.00 0.00 N ATOM 177 CA ASP A 10 4.491 0.164 -6.264 1.00 0.00 C ATOM 178 C ASP A 10 3.973 0.459 -7.667 1.00 0.00 C ATOM 179 O ASP A 10 4.778 0.539 -8.625 1.00 0.00 O ATOM 180 CB ASP A 10 4.168 -1.279 -5.890 1.00 0.00 C ATOM 181 CG ASP A 10 4.968 -2.281 -6.699 1.00 0.00 C ATOM 182 OD1 ASP A 10 6.217 -2.227 -6.669 1.00 0.00 O ATOM 183 OD2 ASP A 10 4.341 -3.125 -7.361 1.00 0.00 O ATOM 0 H ASP A 10 3.222 0.635 -4.667 1.00 0.00 H new ATOM 0 HA ASP A 10 5.572 0.304 -6.250 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.369 -1.430 -4.829 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.104 -1.461 -6.042 1.00 0.00 H new ATOM 188 N SER A 11 2.605 0.599 -7.754 1.00 0.00 N ATOM 189 CA SER A 11 1.884 0.866 -8.998 1.00 0.00 C ATOM 190 C SER A 11 2.325 2.181 -9.622 1.00 0.00 C ATOM 191 O SER A 11 2.195 2.359 -10.830 1.00 0.00 O ATOM 192 CB SER A 11 0.380 0.883 -8.748 1.00 0.00 C ATOM 193 OG SER A 11 -0.097 -0.396 -8.379 1.00 0.00 O ATOM 0 H SER A 11 1.992 0.525 -6.942 1.00 0.00 H new ATOM 0 HA SER A 11 2.119 0.064 -9.697 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.149 1.600 -7.960 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.136 1.220 -9.647 1.00 0.00 H new ATOM 0 HG SER A 11 0.159 -0.586 -7.452 1.00 0.00 H new HETATM 199 N NH2 A 12 2.640 3.168 -8.782 1.00 0.00 N TER 202 NH2 A 12