USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 3 MK8 HN : A 3 MK8 N : A 2 LYS C :(H bumps) USER MOD NoAdj-H: A 3 MK8 HEB : A 3 MK8 CE : A 7 MK8 CE :(H bumps) USER MOD NoAdj-H: A 3 MK8 HE : A 3 MK8 CE : A 7 MK8 CE :(H bumps) USER MOD NoAdj-H: A 7 MK8 HNA : A 7 MK8 N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 MK8 HN : A 7 MK8 N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 MK8 HEB : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD NoAdj-H: A 7 MK8 HEA : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0504 X(o=-0.05,f=-0.13) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= -0.0118 (180deg=-0.135) USER MOD Single : A 5 HIS : no HD1:sc= -0.0216 X(o=-0.022,f=-0.39) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-3.3!) USER MOD Single : A 9 GLN : amide:sc= -0.711 K(o=-0.71,f=-3.8!) USER MOD Single : A 11 SER OG : rot 63:sc= 1.23 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.108 5.400 3.456 1.00 0.00 C HETATM 2 O ACE A 0 4.030 4.909 3.845 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.339 5.275 4.330 1.00 0.00 C HETATM 0 H1 ACE A 0 7.115 4.733 3.790 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.704 6.269 4.589 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.085 4.733 5.241 1.00 0.00 H new ATOM 7 N HIS A 1 5.293 6.078 2.270 1.00 0.00 N ATOM 8 CA HIS A 1 4.226 6.321 1.277 1.00 0.00 C ATOM 9 C HIS A 1 3.913 5.071 0.443 1.00 0.00 C ATOM 10 O HIS A 1 2.762 4.913 -0.003 1.00 0.00 O ATOM 11 CB HIS A 1 4.594 7.497 0.359 1.00 0.00 C ATOM 12 CG HIS A 1 4.487 8.833 1.033 1.00 0.00 C ATOM 13 ND1 HIS A 1 3.405 9.193 1.810 1.00 0.00 N ATOM 14 CD2 HIS A 1 5.318 9.907 1.032 1.00 0.00 C ATOM 15 CE1 HIS A 1 3.574 10.424 2.259 1.00 0.00 C ATOM 16 NE2 HIS A 1 4.726 10.878 1.802 1.00 0.00 N ATOM 0 H HIS A 1 6.195 6.465 1.993 1.00 0.00 H new ATOM 0 HA HIS A 1 3.325 6.575 1.835 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.613 7.361 -0.003 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.942 7.485 -0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.267 9.983 0.521 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.887 10.966 2.892 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.114 11.802 1.991 1.00 0.00 H new ATOM 25 N LYS A 2 4.968 4.199 0.241 1.00 0.00 N ATOM 26 CA LYS A 2 4.869 2.939 -0.547 1.00 0.00 C ATOM 27 C LYS A 2 4.042 1.853 0.164 1.00 0.00 C ATOM 28 O LYS A 2 3.251 1.141 -0.489 1.00 0.00 O ATOM 29 CB LYS A 2 6.263 2.382 -0.899 1.00 0.00 C ATOM 30 CG LYS A 2 7.060 3.246 -1.873 1.00 0.00 C ATOM 31 CD LYS A 2 8.426 2.634 -2.169 1.00 0.00 C ATOM 32 CE LYS A 2 9.236 3.481 -3.147 1.00 0.00 C ATOM 33 NZ LYS A 2 8.561 3.620 -4.469 1.00 0.00 N ATOM 0 H LYS A 2 5.899 4.363 0.624 1.00 0.00 H new ATOM 0 HA LYS A 2 4.347 3.205 -1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.838 2.267 0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.146 1.387 -1.328 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.501 3.360 -2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.190 4.244 -1.455 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.983 2.524 -1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.293 1.634 -2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.399 4.470 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.218 3.029 -3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.222 4.039 -5.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.261 2.683 -4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.728 4.235 -4.371 1.00 0.00 H new HETATM 47 C MK8 A 3 1.991 0.662 2.068 1.00 0.00 C HETATM 48 N MK8 A 3 4.244 1.704 1.536 1.00 0.00 N HETATM 49 O MK8 A 3 1.421 -0.331 1.563 1.00 0.00 O HETATM 50 CA MK8 A 3 3.554 0.676 2.400 1.00 0.00 C HETATM 51 CB MK8 A 3 3.806 1.063 3.925 1.00 0.00 C HETATM 52 CD MK8 A 3 1.591 0.656 5.229 1.00 0.00 C HETATM 53 CE MK8 A 3 0.741 -0.043 6.330 1.00 0.00 C HETATM 54 CG MK8 A 3 3.064 0.274 5.068 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.278 -0.683 2.115 1.00 0.00 C HETATM 0 HB1B MK8 A 3 3.828 -1.469 2.721 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.176 -0.935 1.060 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.251 1.846 1.618 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.132 -0.794 4.862 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.580 0.450 6.012 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.180 0.153 7.308 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.099 0.478 4.273 1.00 0.00 H new HETATM 0 HD MK8 A 3 1.549 1.729 5.414 1.00 0.00 H new HETATM 0 HBA MK8 A 3 4.876 0.973 4.110 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.335 -0.592 2.366 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.551 2.116 4.039 1.00 0.00 H new ATOM 67 N LEU A 4 1.315 1.822 2.442 1.00 0.00 N ATOM 68 CA LEU A 4 -0.145 2.041 2.299 1.00 0.00 C ATOM 69 C LEU A 4 -0.673 1.656 0.910 1.00 0.00 C ATOM 70 O LEU A 4 -1.869 1.308 0.804 1.00 0.00 O ATOM 71 CB LEU A 4 -0.505 3.503 2.663 1.00 0.00 C ATOM 72 CG LEU A 4 -2.009 3.847 2.834 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.561 3.380 4.187 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.214 5.343 2.670 1.00 0.00 C ATOM 0 H LEU A 4 1.796 2.623 2.852 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.644 1.373 3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.006 3.754 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.097 4.153 1.889 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.561 3.313 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.616 3.643 4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.450 2.299 4.272 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.010 3.866 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.271 5.581 2.791 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.634 5.875 3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.884 5.649 1.677 1.00 0.00 H new ATOM 86 N HIS A 5 0.237 1.714 -0.131 1.00 0.00 N ATOM 87 CA HIS A 5 -0.093 1.365 -1.530 1.00 0.00 C ATOM 88 C HIS A 5 -0.333 -0.147 -1.633 1.00 0.00 C ATOM 89 O HIS A 5 -1.340 -0.567 -2.232 1.00 0.00 O ATOM 90 CB HIS A 5 1.024 1.851 -2.479 1.00 0.00 C ATOM 91 CG HIS A 5 0.656 1.855 -3.939 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.361 0.708 -4.645 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.547 2.878 -4.826 1.00 0.00 C ATOM 94 CE1 HIS A 5 0.090 1.023 -5.901 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.195 2.331 -6.034 1.00 0.00 N ATOM 0 H HIS A 5 1.207 2.004 -0.003 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.009 1.869 -1.836 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.313 2.861 -2.189 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.900 1.217 -2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.707 3.926 -4.619 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.173 0.327 -6.684 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.039 2.852 -6.897 1.00 0.00 H new ATOM 104 N GLN A 6 0.609 -0.941 -1.009 1.00 0.00 N ATOM 105 CA GLN A 6 0.551 -2.427 -0.968 1.00 0.00 C ATOM 106 C GLN A 6 -0.692 -2.930 -0.225 1.00 0.00 C ATOM 107 O GLN A 6 -1.323 -3.905 -0.657 1.00 0.00 O ATOM 108 CB GLN A 6 1.795 -3.017 -0.277 1.00 0.00 C ATOM 109 CG GLN A 6 3.006 -3.208 -1.179 1.00 0.00 C ATOM 110 CD GLN A 6 4.145 -3.919 -0.471 1.00 0.00 C ATOM 111 OE1 GLN A 6 4.679 -3.420 0.519 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.521 -5.090 -0.972 1.00 0.00 N ATOM 0 H GLN A 6 1.421 -0.556 -0.526 1.00 0.00 H new ATOM 0 HA GLN A 6 0.510 -2.757 -2.006 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.076 -2.364 0.549 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.528 -3.981 0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.714 -3.781 -2.059 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.351 -2.236 -1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.051 -5.467 -1.795 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.280 -5.612 -0.534 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.485 -2.520 0.962 1.00 0.00 C HETATM 122 N MK8 A 7 -1.021 -2.242 0.926 1.00 0.00 N HETATM 123 O MK8 A 7 -4.460 -3.287 1.183 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.175 -2.562 1.827 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.333 -1.446 2.917 1.00 0.00 C HETATM 126 CD MK8 A 7 -0.651 -1.757 4.829 1.00 0.00 C HETATM 127 CE MK8 A 7 -0.200 -1.052 6.159 1.00 0.00 C HETATM 128 CG MK8 A 7 -1.056 -0.910 3.623 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.948 -3.939 2.540 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.787 -4.147 3.204 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.873 -4.728 1.792 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -0.233 -0.886 2.908 1.00 0.00 H new HETATM 0 HG MK8 A 7 -1.228 0.117 3.946 1.00 0.00 H new HETATM 0 HE MK8 A 7 0.050 -1.807 6.904 1.00 0.00 H new HETATM 0 HDA MK8 A 7 0.165 -2.406 4.512 1.00 0.00 H new HETATM 0 HD MK8 A 7 -1.495 -2.402 5.072 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.835 -0.598 2.452 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -1.026 -3.901 3.121 1.00 0.00 H new HETATM 0 HB MK8 A 7 -3.002 -1.829 3.688 1.00 0.00 H new ATOM 141 N LEU A 8 -3.479 -1.540 -0.015 1.00 0.00 N ATOM 142 CA LEU A 8 -4.611 -1.272 -0.939 1.00 0.00 C ATOM 143 C LEU A 8 -4.901 -2.469 -1.862 1.00 0.00 C ATOM 144 O LEU A 8 -6.073 -2.681 -2.227 1.00 0.00 O ATOM 145 CB LEU A 8 -4.340 0.008 -1.768 1.00 0.00 C ATOM 146 CG LEU A 8 -5.534 0.591 -2.573 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.489 1.396 -1.687 1.00 0.00 C ATOM 148 CD2 LEU A 8 -5.025 1.452 -3.718 1.00 0.00 C ATOM 0 H LEU A 8 -2.681 -0.924 -0.169 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.501 -1.115 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.979 0.781 -1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.532 -0.206 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.097 -0.250 -2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.308 1.784 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.890 0.751 -0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.950 2.227 -1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.871 1.855 -4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.429 2.273 -3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.409 0.846 -4.383 1.00 0.00 H new ATOM 160 N GLN A 9 -3.801 -3.207 -2.254 1.00 0.00 N ATOM 161 CA GLN A 9 -3.867 -4.369 -3.181 1.00 0.00 C ATOM 162 C GLN A 9 -4.279 -5.700 -2.527 1.00 0.00 C ATOM 163 O GLN A 9 -5.227 -6.337 -3.031 1.00 0.00 O ATOM 164 CB GLN A 9 -2.530 -4.553 -3.918 1.00 0.00 C ATOM 165 CG GLN A 9 -2.274 -3.531 -5.029 1.00 0.00 C ATOM 166 CD GLN A 9 -3.186 -3.702 -6.241 1.00 0.00 C ATOM 167 OE1 GLN A 9 -4.410 -3.681 -6.115 1.00 0.00 O ATOM 168 NE2 GLN A 9 -2.592 -3.864 -7.421 1.00 0.00 N ATOM 0 H GLN A 9 -2.856 -3.003 -1.930 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.663 -4.118 -3.882 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.718 -4.494 -3.193 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.501 -5.554 -4.348 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.406 -2.527 -4.625 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.236 -3.611 -5.352 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.574 -3.876 -7.482 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.155 -3.977 -8.264 1.00 0.00 H new ATOM 177 N ASP A 10 -3.514 -6.137 -1.453 1.00 0.00 N ATOM 178 CA ASP A 10 -3.731 -7.440 -0.758 1.00 0.00 C ATOM 179 C ASP A 10 -5.072 -7.532 0.023 1.00 0.00 C ATOM 180 O ASP A 10 -5.341 -8.608 0.599 1.00 0.00 O ATOM 181 CB ASP A 10 -2.531 -7.767 0.167 1.00 0.00 C ATOM 182 CG ASP A 10 -2.575 -9.193 0.683 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.539 -10.123 -0.150 1.00 0.00 O ATOM 184 OD2 ASP A 10 -2.646 -9.380 1.914 1.00 0.00 O ATOM 0 H ASP A 10 -2.745 -5.592 -1.063 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.802 -8.190 -1.546 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.601 -7.609 -0.378 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.527 -7.077 1.011 1.00 0.00 H new ATOM 189 N SER A 11 -5.913 -6.413 0.023 1.00 0.00 N ATOM 190 CA SER A 11 -7.237 -6.374 0.726 1.00 0.00 C ATOM 191 C SER A 11 -8.378 -7.012 -0.125 1.00 0.00 C ATOM 192 O SER A 11 -8.690 -8.182 0.092 1.00 0.00 O ATOM 193 CB SER A 11 -7.560 -4.946 1.219 1.00 0.00 C ATOM 194 OG SER A 11 -6.543 -4.467 2.074 1.00 0.00 O ATOM 0 H SER A 11 -5.681 -5.544 -0.458 1.00 0.00 H new ATOM 0 HA SER A 11 -7.163 -7.000 1.615 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.668 -4.277 0.365 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.514 -4.946 1.746 1.00 0.00 H new ATOM 0 HG SER A 11 -5.700 -4.408 1.578 1.00 0.00 H new HETATM 200 N NH2 A 12 -9.097 -6.258 -0.990 1.00 0.00 N TER 203 NH2 A 12