USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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 HE2:sc= 0.0021 K(o=0.0021,f=-1.4) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.0467 (180deg=-0.313) USER MOD Single : A 5 HIS : no HD1:sc= -0.0229 X(o=-0.023,f=-0.39) USER MOD Single : A 6 GLN : amide:sc= -0.0978 K(o=-0.098,f=-2.4!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 107:sc= 1.28 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.381 5.522 3.373 1.00 0.00 C HETATM 2 O ACE A 0 4.304 5.116 3.851 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.659 5.337 4.165 1.00 0.00 C HETATM 0 H1 ACE A 0 7.358 4.729 3.591 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.106 6.310 4.367 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.434 4.839 5.108 1.00 0.00 H new ATOM 7 N HIS A 1 5.525 6.161 2.157 1.00 0.00 N ATOM 8 CA HIS A 1 4.406 6.457 1.240 1.00 0.00 C ATOM 9 C HIS A 1 3.947 5.199 0.471 1.00 0.00 C ATOM 10 O HIS A 1 2.737 5.077 0.197 1.00 0.00 O ATOM 11 CB HIS A 1 4.807 7.583 0.263 1.00 0.00 C ATOM 12 CG HIS A 1 3.640 8.275 -0.387 1.00 0.00 C ATOM 13 ND1 HIS A 1 2.697 7.608 -1.139 1.00 0.00 N ATOM 14 CD2 HIS A 1 3.265 9.578 -0.388 1.00 0.00 C ATOM 15 CE1 HIS A 1 1.793 8.468 -1.573 1.00 0.00 C ATOM 16 NE2 HIS A 1 2.114 9.670 -1.132 1.00 0.00 N ATOM 0 H HIS A 1 6.429 6.477 1.804 1.00 0.00 H new ATOM 0 HA HIS A 1 3.560 6.793 1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.401 8.322 0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.447 7.165 -0.514 1.00 0.00 H new ATOM 0 HD1 HIS A 1 2.697 6.606 -1.331 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.776 10.392 0.104 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.936 8.228 -2.185 1.00 0.00 H new ATOM 25 N LYS A 2 4.937 4.293 0.105 1.00 0.00 N ATOM 26 CA LYS A 2 4.671 3.047 -0.674 1.00 0.00 C ATOM 27 C LYS A 2 3.916 1.944 0.105 1.00 0.00 C ATOM 28 O LYS A 2 3.140 1.186 -0.512 1.00 0.00 O ATOM 29 CB LYS A 2 5.957 2.474 -1.323 1.00 0.00 C ATOM 30 CG LYS A 2 7.102 2.113 -0.382 1.00 0.00 C ATOM 31 CD LYS A 2 8.213 1.388 -1.133 1.00 0.00 C ATOM 32 CE LYS A 2 9.300 0.866 -0.198 1.00 0.00 C ATOM 33 NZ LYS A 2 8.768 -0.110 0.796 1.00 0.00 N ATOM 0 H LYS A 2 5.920 4.419 0.346 1.00 0.00 H new ATOM 0 HA LYS A 2 3.994 3.370 -1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.685 1.580 -1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.327 3.203 -2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.499 3.018 0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.730 1.481 0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.787 0.555 -1.692 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.658 2.066 -1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.085 0.391 -0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.758 1.704 0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.558 -0.624 1.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.235 0.398 1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.139 -0.786 0.317 1.00 0.00 H new HETATM 47 C MK8 A 3 1.946 0.707 2.067 1.00 0.00 C HETATM 48 N MK8 A 3 4.146 1.826 1.483 1.00 0.00 N HETATM 49 O MK8 A 3 1.390 -0.337 1.653 1.00 0.00 O HETATM 50 CA MK8 A 3 3.506 0.777 2.373 1.00 0.00 C HETATM 51 CB MK8 A 3 3.735 1.179 3.899 1.00 0.00 C HETATM 52 CD MK8 A 3 1.574 0.490 5.222 1.00 0.00 C HETATM 53 CE MK8 A 3 0.893 -0.122 6.469 1.00 0.00 C HETATM 54 CG MK8 A 3 3.089 0.317 5.056 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.281 -0.557 2.074 1.00 0.00 C HETATM 0 HB1B MK8 A 3 3.871 -1.361 2.685 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.173 -0.812 1.020 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.148 2.005 1.546 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.301 -0.735 4.867 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.575 0.576 5.997 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.323 0.316 7.370 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.093 0.066 4.340 1.00 0.00 H new HETATM 0 HD MK8 A 3 1.360 1.559 5.219 1.00 0.00 H new HETATM 0 HBA MK8 A 3 4.811 1.195 4.071 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.337 -0.425 2.309 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.378 2.202 4.020 1.00 0.00 H new ATOM 67 N LEU A 4 1.249 1.878 2.363 1.00 0.00 N ATOM 68 CA LEU A 4 -0.223 2.044 2.230 1.00 0.00 C ATOM 69 C LEU A 4 -0.744 1.592 0.865 1.00 0.00 C ATOM 70 O LEU A 4 -1.928 1.204 0.776 1.00 0.00 O ATOM 71 CB LEU A 4 -0.646 3.502 2.544 1.00 0.00 C ATOM 72 CG LEU A 4 -2.162 3.769 2.747 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.644 3.342 4.140 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.470 5.238 2.511 1.00 0.00 C ATOM 0 H LEU A 4 1.715 2.721 2.699 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.685 1.389 2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.123 3.820 3.446 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.296 4.139 1.731 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.701 3.163 2.018 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.710 3.548 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.467 2.275 4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.097 3.899 4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.536 5.414 2.656 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.903 5.846 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.193 5.509 1.492 1.00 0.00 H new ATOM 86 N HIS A 5 0.164 1.637 -0.174 1.00 0.00 N ATOM 87 CA HIS A 5 -0.149 1.223 -1.556 1.00 0.00 C ATOM 88 C HIS A 5 -0.331 -0.296 -1.589 1.00 0.00 C ATOM 89 O HIS A 5 -1.270 -0.798 -2.231 1.00 0.00 O ATOM 90 CB HIS A 5 0.960 1.684 -2.512 1.00 0.00 C ATOM 91 CG HIS A 5 0.561 1.702 -3.958 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.136 0.581 -4.638 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.526 2.720 -4.857 1.00 0.00 C ATOM 94 CE1 HIS A 5 -0.142 0.906 -5.889 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.086 2.196 -6.045 1.00 0.00 N ATOM 0 H HIS A 5 1.123 1.963 -0.056 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.076 1.691 -1.888 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.280 2.685 -2.223 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.822 1.028 -2.393 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.795 3.749 -4.671 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.496 0.230 -6.654 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -0.044 2.720 -6.911 1.00 0.00 H new ATOM 104 N GLN A 6 0.601 -1.000 -0.863 1.00 0.00 N ATOM 105 CA GLN A 6 0.627 -2.479 -0.736 1.00 0.00 C ATOM 106 C GLN A 6 -0.593 -3.039 0.024 1.00 0.00 C ATOM 107 O GLN A 6 -1.160 -4.054 -0.406 1.00 0.00 O ATOM 108 CB GLN A 6 1.920 -2.940 -0.040 1.00 0.00 C ATOM 109 CG GLN A 6 3.118 -3.093 -0.970 1.00 0.00 C ATOM 110 CD GLN A 6 3.082 -4.386 -1.757 1.00 0.00 C ATOM 111 OE1 GLN A 6 2.135 -4.651 -2.495 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.121 -5.201 -1.605 1.00 0.00 N ATOM 0 H GLN A 6 1.355 -0.542 -0.351 1.00 0.00 H new ATOM 0 HA GLN A 6 0.590 -2.873 -1.752 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.172 -2.224 0.742 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.733 -3.895 0.451 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.146 -2.251 -1.662 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.036 -3.054 -0.384 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.886 -4.942 -0.982 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.153 -6.086 -2.111 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.442 -2.795 1.216 1.00 0.00 C HETATM 122 N MK8 A 7 -0.973 -2.374 1.184 1.00 0.00 N HETATM 123 O MK8 A 7 -4.367 -3.635 1.411 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.115 -2.781 2.073 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.335 -1.706 3.198 1.00 0.00 C HETATM 126 CD MK8 A 7 -1.463 -0.835 5.422 1.00 0.00 C HETATM 127 CE MK8 A 7 -0.372 -0.676 6.548 1.00 0.00 C HETATM 128 CG MK8 A 7 -1.092 -1.147 3.958 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.817 -4.168 2.752 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.640 -4.433 3.416 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.710 -4.934 1.984 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -0.280 -1.874 3.927 1.00 0.00 H new HETATM 0 HG MK8 A 7 -0.731 -0.244 3.466 1.00 0.00 H new HETATM 0 HE MK8 A 7 -0.859 -0.459 7.499 1.00 0.00 H new HETATM 0 HDA MK8 A 7 -2.139 -1.625 5.749 1.00 0.00 H new HETATM 0 HD MK8 A 7 -2.038 0.091 5.409 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.855 -0.860 2.749 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -0.894 -4.100 3.328 1.00 0.00 H new HETATM 0 HB MK8 A 7 -3.008 -2.137 3.939 1.00 0.00 H new ATOM 141 N LEU A 8 -3.530 -1.761 0.303 1.00 0.00 N ATOM 142 CA LEU A 8 -4.703 -1.505 -0.578 1.00 0.00 C ATOM 143 C LEU A 8 -4.994 -2.635 -1.589 1.00 0.00 C ATOM 144 O LEU A 8 -6.185 -2.905 -1.843 1.00 0.00 O ATOM 145 CB LEU A 8 -4.521 -0.158 -1.317 1.00 0.00 C ATOM 146 CG LEU A 8 -5.778 0.462 -1.977 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.672 1.177 -0.961 1.00 0.00 C ATOM 148 CD2 LEU A 8 -5.365 1.433 -3.071 1.00 0.00 C ATOM 0 H LEU A 8 -2.777 -1.086 0.168 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.573 -1.465 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.120 0.566 -0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.766 -0.296 -2.091 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.356 -0.356 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.540 1.595 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.003 0.466 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.110 1.980 -0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.255 1.864 -3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.757 2.229 -2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.787 0.903 -3.828 1.00 0.00 H new ATOM 160 N GLN A 9 -3.902 -3.249 -2.186 1.00 0.00 N ATOM 161 CA GLN A 9 -4.017 -4.322 -3.222 1.00 0.00 C ATOM 162 C GLN A 9 -4.262 -5.730 -2.661 1.00 0.00 C ATOM 163 O GLN A 9 -4.996 -6.505 -3.311 1.00 0.00 O ATOM 164 CB GLN A 9 -2.787 -4.343 -4.141 1.00 0.00 C ATOM 165 CG GLN A 9 -2.792 -3.238 -5.188 1.00 0.00 C ATOM 166 CD GLN A 9 -1.613 -3.321 -6.142 1.00 0.00 C ATOM 167 OE1 GLN A 9 -0.458 -3.327 -5.718 1.00 0.00 O ATOM 168 NE2 GLN A 9 -1.900 -3.375 -7.441 1.00 0.00 N ATOM 0 H GLN A 9 -2.938 -3.008 -1.957 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.908 -4.057 -3.792 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.887 -4.252 -3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.735 -5.309 -4.644 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.719 -3.290 -5.759 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.780 -2.270 -4.687 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.872 -3.368 -7.749 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.148 -3.424 -8.128 1.00 0.00 H new ATOM 177 N ASP A 10 -3.628 -6.050 -1.473 1.00 0.00 N ATOM 178 CA ASP A 10 -3.740 -7.377 -0.808 1.00 0.00 C ATOM 179 C ASP A 10 -5.158 -7.615 -0.271 1.00 0.00 C ATOM 180 O ASP A 10 -5.590 -8.781 -0.199 1.00 0.00 O ATOM 181 CB ASP A 10 -2.690 -7.521 0.313 1.00 0.00 C ATOM 182 CG ASP A 10 -2.663 -8.912 0.929 1.00 0.00 C ATOM 183 OD1 ASP A 10 -3.700 -9.336 1.481 1.00 0.00 O ATOM 184 OD2 ASP A 10 -1.609 -9.574 0.854 1.00 0.00 O ATOM 0 H ASP A 10 -3.035 -5.392 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.540 -8.143 -1.558 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.704 -7.289 -0.089 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.897 -6.788 1.093 1.00 0.00 H new ATOM 189 N SER A 11 -5.860 -6.485 0.088 1.00 0.00 N ATOM 190 CA SER A 11 -7.236 -6.487 0.615 1.00 0.00 C ATOM 191 C SER A 11 -8.228 -6.564 -0.578 1.00 0.00 C ATOM 192 O SER A 11 -7.826 -6.963 -1.670 1.00 0.00 O ATOM 193 CB SER A 11 -7.417 -5.231 1.498 1.00 0.00 C ATOM 194 OG SER A 11 -6.298 -5.056 2.348 1.00 0.00 O ATOM 0 H SER A 11 -5.464 -5.548 0.011 1.00 0.00 H new ATOM 0 HA SER A 11 -7.438 -7.354 1.244 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.543 -4.351 0.867 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.323 -5.327 2.096 1.00 0.00 H new ATOM 0 HG SER A 11 -5.757 -4.304 2.027 1.00 0.00 H new HETATM 200 N NH2 A 12 -9.514 -6.242 -0.390 1.00 0.00 N TER 203 NH2 A 12