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 HEA : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD NoAdj-H: A 7 MK8 HE : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD Single : A 1 HIS : no HE2:sc= 0.119 K(o=0.12,f=-1.6) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.0123 (180deg=-0.213) USER MOD Single : A 5 HIS : no HD1:sc=-5.68e-05 X(o=-5.7e-05,f=-0.26) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 9 GLN : amide:sc= -0.372 K(o=-0.37,f=-2.7!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.061 5.458 3.343 1.00 0.00 C HETATM 2 O ACE A 0 4.032 4.922 3.796 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.347 5.396 4.146 1.00 0.00 C HETATM 0 H1 ACE A 0 7.115 4.886 3.565 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.680 6.408 4.378 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.171 4.850 5.073 1.00 0.00 H new ATOM 7 N HIS A 1 5.144 6.138 2.147 1.00 0.00 N ATOM 8 CA HIS A 1 4.010 6.331 1.217 1.00 0.00 C ATOM 9 C HIS A 1 3.717 5.052 0.413 1.00 0.00 C ATOM 10 O HIS A 1 2.550 4.829 0.039 1.00 0.00 O ATOM 11 CB HIS A 1 4.302 7.516 0.274 1.00 0.00 C ATOM 12 CG HIS A 1 3.084 8.097 -0.389 1.00 0.00 C ATOM 13 ND1 HIS A 1 2.237 7.358 -1.188 1.00 0.00 N ATOM 14 CD2 HIS A 1 2.582 9.356 -0.375 1.00 0.00 C ATOM 15 CE1 HIS A 1 1.268 8.136 -1.637 1.00 0.00 C ATOM 16 NE2 HIS A 1 1.453 9.352 -1.158 1.00 0.00 N ATOM 0 H HIS A 1 6.010 6.563 1.816 1.00 0.00 H new ATOM 0 HA HIS A 1 3.120 6.556 1.804 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.801 8.301 0.841 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.999 7.188 -0.497 1.00 0.00 H new ATOM 0 HD1 HIS A 1 2.342 6.366 -1.399 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.993 10.204 0.153 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.461 7.829 -2.286 1.00 0.00 H new ATOM 25 N LYS A 2 4.804 4.232 0.160 1.00 0.00 N ATOM 26 CA LYS A 2 4.721 2.957 -0.604 1.00 0.00 C ATOM 27 C LYS A 2 3.992 1.860 0.182 1.00 0.00 C ATOM 28 O LYS A 2 3.217 1.092 -0.402 1.00 0.00 O ATOM 29 CB LYS A 2 6.113 2.450 -1.033 1.00 0.00 C ATOM 30 CG LYS A 2 6.818 3.326 -2.068 1.00 0.00 C ATOM 31 CD LYS A 2 8.150 2.717 -2.494 1.00 0.00 C ATOM 32 CE LYS A 2 8.934 3.632 -3.433 1.00 0.00 C ATOM 33 NZ LYS A 2 9.272 4.937 -2.798 1.00 0.00 N ATOM 0 H LYS A 2 5.747 4.449 0.484 1.00 0.00 H new ATOM 0 HA LYS A 2 4.142 3.182 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.746 2.374 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.010 1.443 -1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.177 3.450 -2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.986 4.320 -1.653 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.751 2.508 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.969 1.763 -2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.852 3.132 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.349 3.810 -4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.993 5.424 -3.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.418 5.528 -2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.641 4.772 -1.840 1.00 0.00 H new HETATM 47 C MK8 A 3 2.087 0.717 2.268 1.00 0.00 C HETATM 48 N MK8 A 3 4.263 1.795 1.538 1.00 0.00 N HETATM 49 O MK8 A 3 1.495 -0.378 2.040 1.00 0.00 O HETATM 50 CA MK8 A 3 3.674 0.798 2.492 1.00 0.00 C HETATM 51 CB MK8 A 3 4.073 1.296 3.936 1.00 0.00 C HETATM 52 CD MK8 A 3 2.022 1.413 5.406 1.00 0.00 C HETATM 53 CE MK8 A 3 0.907 0.729 6.260 1.00 0.00 C HETATM 54 CG MK8 A 3 3.356 0.707 5.185 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.412 -0.551 2.262 1.00 0.00 C HETATM 0 HB1B MK8 A 3 4.026 -1.299 2.954 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.248 -0.886 1.238 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.267 1.974 1.543 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.192 -0.362 5.049 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.988 0.824 6.065 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.280 0.550 7.269 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.597 1.618 4.423 1.00 0.00 H new HETATM 0 HD MK8 A 3 2.238 2.377 5.867 1.00 0.00 H new HETATM 0 HBA MK8 A 3 5.141 1.114 4.059 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.480 -0.415 2.432 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.929 2.376 3.958 1.00 0.00 H new ATOM 67 N LEU A 4 1.436 1.937 2.385 1.00 0.00 N ATOM 68 CA LEU A 4 -0.035 2.118 2.257 1.00 0.00 C ATOM 69 C LEU A 4 -0.564 1.594 0.921 1.00 0.00 C ATOM 70 O LEU A 4 -1.701 1.083 0.876 1.00 0.00 O ATOM 71 CB LEU A 4 -0.434 3.602 2.444 1.00 0.00 C ATOM 72 CG LEU A 4 -1.935 3.888 2.720 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.319 3.628 4.180 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.273 5.322 2.350 1.00 0.00 C ATOM 0 H LEU A 4 1.932 2.809 2.570 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.494 1.529 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.148 4.010 3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.142 4.149 1.548 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.510 3.200 2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.378 3.843 4.321 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.124 2.584 4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.728 4.272 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.328 5.510 2.548 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.665 6.004 2.944 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.068 5.483 1.291 1.00 0.00 H new ATOM 86 N HIS A 5 0.284 1.745 -0.154 1.00 0.00 N ATOM 87 CA HIS A 5 -0.039 1.321 -1.533 1.00 0.00 C ATOM 88 C HIS A 5 -0.220 -0.203 -1.618 1.00 0.00 C ATOM 89 O HIS A 5 -1.150 -0.667 -2.304 1.00 0.00 O ATOM 90 CB HIS A 5 1.059 1.808 -2.497 1.00 0.00 C ATOM 91 CG HIS A 5 0.668 1.817 -3.950 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.418 0.671 -4.675 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.495 2.849 -4.813 1.00 0.00 C ATOM 94 CE1 HIS A 5 0.113 0.998 -5.920 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.151 2.312 -6.028 1.00 0.00 N ATOM 0 H HIS A 5 1.209 2.167 -0.070 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.986 1.773 -1.826 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.354 2.817 -2.209 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.936 1.173 -2.376 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.607 3.899 -4.586 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.127 0.306 -6.714 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -0.044 2.843 -6.877 1.00 0.00 H new ATOM 104 N GLN A 6 0.707 -0.954 -0.922 1.00 0.00 N ATOM 105 CA GLN A 6 0.725 -2.436 -0.895 1.00 0.00 C ATOM 106 C GLN A 6 -0.485 -3.051 -0.169 1.00 0.00 C ATOM 107 O GLN A 6 -1.075 -4.005 -0.697 1.00 0.00 O ATOM 108 CB GLN A 6 2.033 -2.984 -0.283 1.00 0.00 C ATOM 109 CG GLN A 6 3.081 -3.398 -1.314 1.00 0.00 C ATOM 110 CD GLN A 6 3.771 -4.705 -0.960 1.00 0.00 C ATOM 111 OE1 GLN A 6 3.119 -5.719 -0.712 1.00 0.00 O ATOM 112 NE2 GLN A 6 5.101 -4.693 -0.954 1.00 0.00 N ATOM 0 H GLN A 6 1.454 -0.533 -0.370 1.00 0.00 H new ATOM 0 HA GLN A 6 0.665 -2.738 -1.941 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.462 -2.224 0.370 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.796 -3.844 0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.605 -3.496 -2.290 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.829 -2.610 -1.402 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.604 -3.831 -1.165 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.618 -5.546 -0.738 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.345 -2.813 1.109 1.00 0.00 C HETATM 122 N MK8 A 7 -0.854 -2.512 1.069 1.00 0.00 N HETATM 123 O MK8 A 7 -4.380 -3.500 1.364 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.007 -3.016 1.918 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.136 -2.130 3.226 1.00 0.00 C HETATM 126 CD MK8 A 7 -0.494 -0.475 4.351 1.00 0.00 C HETATM 127 CE MK8 A 7 -0.143 -0.055 5.811 1.00 0.00 C HETATM 128 CG MK8 A 7 -0.885 -1.930 4.146 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.809 -4.541 2.315 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.645 -4.867 2.934 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.767 -5.150 1.412 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -1.085 -2.382 5.117 1.00 0.00 H new HETATM 0 HG MK8 A 7 -0.040 -2.465 3.714 1.00 0.00 H new HETATM 0 HEB MK8 A 7 -1.004 -0.228 6.456 1.00 0.00 H new HETATM 0 HDA MK8 A 7 -1.314 0.152 4.002 1.00 0.00 H new HETATM 0 HD MK8 A 7 0.365 -0.259 3.716 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.477 -1.141 2.919 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -0.879 -4.654 2.872 1.00 0.00 H new HETATM 0 HB MK8 A 7 -2.926 -2.564 3.838 1.00 0.00 H new ATOM 141 N LEU A 8 -3.310 -1.797 0.166 1.00 0.00 N ATOM 142 CA LEU A 8 -4.470 -1.402 -0.681 1.00 0.00 C ATOM 143 C LEU A 8 -4.911 -2.519 -1.643 1.00 0.00 C ATOM 144 O LEU A 8 -6.128 -2.697 -1.843 1.00 0.00 O ATOM 145 CB LEU A 8 -4.171 -0.097 -1.462 1.00 0.00 C ATOM 146 CG LEU A 8 -5.386 0.619 -2.114 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.201 1.433 -1.101 1.00 0.00 C ATOM 148 CD2 LEU A 8 -4.920 1.519 -3.246 1.00 0.00 C ATOM 0 H LEU A 8 -2.473 -1.242 -0.014 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.302 -1.221 -0.000 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.688 0.604 -0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.450 -0.327 -2.247 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.041 -0.159 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.038 1.913 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.580 0.771 -0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.565 2.195 -0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.781 2.015 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.232 2.269 -2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.412 0.920 -4.002 1.00 0.00 H new ATOM 160 N GLN A 9 -3.896 -3.233 -2.254 1.00 0.00 N ATOM 161 CA GLN A 9 -4.122 -4.321 -3.245 1.00 0.00 C ATOM 162 C GLN A 9 -4.457 -5.675 -2.603 1.00 0.00 C ATOM 163 O GLN A 9 -5.342 -6.382 -3.124 1.00 0.00 O ATOM 164 CB GLN A 9 -2.896 -4.488 -4.162 1.00 0.00 C ATOM 165 CG GLN A 9 -2.669 -3.344 -5.147 1.00 0.00 C ATOM 166 CD GLN A 9 -3.693 -3.301 -6.270 1.00 0.00 C ATOM 167 OE1 GLN A 9 -4.890 -3.154 -6.029 1.00 0.00 O ATOM 168 NE2 GLN A 9 -3.220 -3.433 -7.508 1.00 0.00 N ATOM 0 H GLN A 9 -2.909 -3.060 -2.064 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.991 -4.012 -3.826 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.007 -4.594 -3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.005 -5.416 -4.724 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.695 -2.398 -4.606 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.672 -3.438 -5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.219 -3.553 -7.661 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.859 -3.414 -8.303 1.00 0.00 H new ATOM 177 N ASP A 10 -3.714 -6.027 -1.491 1.00 0.00 N ATOM 178 CA ASP A 10 -3.870 -7.310 -0.758 1.00 0.00 C ATOM 179 C ASP A 10 -5.219 -7.392 -0.029 1.00 0.00 C ATOM 180 O ASP A 10 -5.526 -8.447 0.560 1.00 0.00 O ATOM 181 CB ASP A 10 -2.695 -7.518 0.219 1.00 0.00 C ATOM 182 CG ASP A 10 -2.713 -8.878 0.899 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.667 -9.899 0.183 1.00 0.00 O ATOM 184 OD2 ASP A 10 -2.772 -8.918 2.145 1.00 0.00 O ATOM 0 H ASP A 10 -2.997 -5.420 -1.093 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.856 -8.116 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.756 -7.403 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.722 -6.738 0.980 1.00 0.00 H new ATOM 189 N SER A 11 -6.008 -6.262 -0.098 1.00 0.00 N ATOM 190 CA SER A 11 -7.345 -6.142 0.525 1.00 0.00 C ATOM 191 C SER A 11 -8.429 -6.758 -0.373 1.00 0.00 C ATOM 192 O SER A 11 -9.150 -7.659 0.056 1.00 0.00 O ATOM 193 CB SER A 11 -7.639 -4.663 0.862 1.00 0.00 C ATOM 194 OG SER A 11 -9.026 -4.417 1.058 1.00 0.00 O ATOM 0 H SER A 11 -5.718 -5.418 -0.592 1.00 0.00 H new ATOM 0 HA SER A 11 -7.354 -6.705 1.458 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.092 -4.383 1.762 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.271 -4.029 0.055 1.00 0.00 H new ATOM 0 HG SER A 11 -9.164 -3.470 1.270 1.00 0.00 H new HETATM 200 N NH2 A 12 -8.404 -6.426 -1.663 1.00 0.00 N TER 203 NH2 A 12