USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 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= -0.086 X(o=-0.086,f=-0.26) USER MOD Single : A 2 LYS NZ :NH3+ -171:sc= -0.0115 (180deg=-0.102) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.468 K(o=-0.47,f=-3!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 11 SER OG : rot -25:sc= 0.214 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.139 5.539 3.380 1.00 0.00 C HETATM 2 O ACE A 0 4.030 5.126 3.774 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.354 5.362 4.266 1.00 0.00 C HETATM 0 H1 ACE A 0 7.098 4.759 3.746 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.778 6.338 4.501 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.061 4.862 5.189 1.00 0.00 H new ATOM 7 N HIS A 1 5.375 6.166 2.177 1.00 0.00 N ATOM 8 CA HIS A 1 4.335 6.443 1.166 1.00 0.00 C ATOM 9 C HIS A 1 3.957 5.183 0.369 1.00 0.00 C ATOM 10 O HIS A 1 2.793 5.061 -0.053 1.00 0.00 O ATOM 11 CB HIS A 1 4.788 7.564 0.213 1.00 0.00 C ATOM 12 CG HIS A 1 4.696 8.937 0.813 1.00 0.00 C ATOM 13 ND1 HIS A 1 3.610 9.360 1.553 1.00 0.00 N ATOM 14 CD2 HIS A 1 5.545 9.997 0.760 1.00 0.00 C ATOM 15 CE1 HIS A 1 3.794 10.614 1.927 1.00 0.00 C ATOM 16 NE2 HIS A 1 4.959 11.022 1.460 1.00 0.00 N ATOM 0 H HIS A 1 6.302 6.488 1.898 1.00 0.00 H new ATOM 0 HA HIS A 1 3.445 6.773 1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.818 7.377 -0.090 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.179 7.530 -0.690 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.502 10.027 0.260 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.107 11.205 2.515 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.360 11.950 1.597 1.00 0.00 H new ATOM 25 N LYS A 2 4.972 4.264 0.165 1.00 0.00 N ATOM 26 CA LYS A 2 4.809 2.992 -0.595 1.00 0.00 C ATOM 27 C LYS A 2 3.963 1.929 0.134 1.00 0.00 C ATOM 28 O LYS A 2 3.128 1.257 -0.504 1.00 0.00 O ATOM 29 CB LYS A 2 6.171 2.386 -0.981 1.00 0.00 C ATOM 30 CG LYS A 2 6.912 3.149 -2.074 1.00 0.00 C ATOM 31 CD LYS A 2 8.206 2.443 -2.461 1.00 0.00 C ATOM 32 CE LYS A 2 8.974 3.199 -3.543 1.00 0.00 C ATOM 33 NZ LYS A 2 8.189 3.336 -4.804 1.00 0.00 N ATOM 0 H LYS A 2 5.916 4.398 0.527 1.00 0.00 H new ATOM 0 HA LYS A 2 4.262 3.274 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.801 2.344 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.018 1.359 -1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.272 3.246 -2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.135 4.159 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.837 2.335 -1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.978 1.438 -2.815 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.238 4.190 -3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.908 2.678 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.801 3.717 -5.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.829 2.404 -5.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.390 3.983 -4.647 1.00 0.00 H new HETATM 47 C MK8 A 3 1.945 0.688 2.036 1.00 0.00 C HETATM 48 N MK8 A 3 4.205 1.732 1.497 1.00 0.00 N HETATM 49 O MK8 A 3 1.358 -0.333 1.607 1.00 0.00 O HETATM 50 CA MK8 A 3 3.506 0.696 2.355 1.00 0.00 C HETATM 51 CB MK8 A 3 3.729 1.070 3.886 1.00 0.00 C HETATM 52 CD MK8 A 3 1.563 0.320 5.177 1.00 0.00 C HETATM 53 CE MK8 A 3 0.911 -0.208 6.474 1.00 0.00 C HETATM 54 CG MK8 A 3 3.084 0.192 5.033 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.240 -0.653 2.032 1.00 0.00 C HETATM 0 HB1B MK8 A 3 3.799 -1.457 2.621 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.134 -0.880 0.971 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.213 1.866 1.578 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.329 -0.854 4.849 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.547 0.465 5.981 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.322 0.325 7.331 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.103 -0.200 4.336 1.00 0.00 H new HETATM 0 HD MK8 A 3 1.306 1.375 5.079 1.00 0.00 H new HETATM 0 HBA MK8 A 3 4.805 1.084 4.059 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.298 -0.560 2.279 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.370 2.090 4.023 1.00 0.00 H new ATOM 67 N LEU A 4 1.290 1.886 2.325 1.00 0.00 N ATOM 68 CA LEU A 4 -0.174 2.106 2.169 1.00 0.00 C ATOM 69 C LEU A 4 -0.699 1.634 0.810 1.00 0.00 C ATOM 70 O LEU A 4 -1.864 1.188 0.740 1.00 0.00 O ATOM 71 CB LEU A 4 -0.555 3.580 2.434 1.00 0.00 C ATOM 72 CG LEU A 4 -2.059 3.868 2.682 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.478 3.543 4.122 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.379 5.318 2.353 1.00 0.00 C ATOM 0 H LEU A 4 1.783 2.710 2.670 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.661 1.490 2.925 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.007 3.928 3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.229 4.176 1.582 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.630 3.215 2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.538 3.760 4.250 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.296 2.487 4.324 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.897 4.151 4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.438 5.506 2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.782 5.975 2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.147 5.513 1.306 1.00 0.00 H new ATOM 86 N HIS A 5 0.194 1.710 -0.244 1.00 0.00 N ATOM 87 CA HIS A 5 -0.119 1.265 -1.617 1.00 0.00 C ATOM 88 C HIS A 5 -0.327 -0.249 -1.615 1.00 0.00 C ATOM 89 O HIS A 5 -1.278 -0.751 -2.239 1.00 0.00 O ATOM 90 CB HIS A 5 0.997 1.667 -2.587 1.00 0.00 C ATOM 91 CG HIS A 5 0.788 3.019 -3.207 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.591 4.167 -2.467 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.729 3.401 -4.508 1.00 0.00 C ATOM 94 CE1 HIS A 5 0.415 5.192 -3.286 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.497 4.754 -4.528 1.00 0.00 N ATOM 0 H HIS A 5 1.138 2.082 -0.144 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.034 1.751 -1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.949 1.662 -2.056 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.068 0.920 -3.377 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.843 2.759 -5.369 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.235 6.214 -2.988 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.403 5.327 -5.366 1.00 0.00 H new ATOM 104 N GLN A 6 0.600 -0.948 -0.880 1.00 0.00 N ATOM 105 CA GLN A 6 0.608 -2.423 -0.721 1.00 0.00 C ATOM 106 C GLN A 6 -0.668 -2.968 -0.036 1.00 0.00 C ATOM 107 O GLN A 6 -1.363 -3.805 -0.631 1.00 0.00 O ATOM 108 CB GLN A 6 1.858 -2.873 0.058 1.00 0.00 C ATOM 109 CG GLN A 6 3.122 -3.002 -0.794 1.00 0.00 C ATOM 110 CD GLN A 6 3.096 -4.200 -1.726 1.00 0.00 C ATOM 111 OE1 GLN A 6 2.247 -4.292 -2.612 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.029 -5.125 -1.532 1.00 0.00 N ATOM 0 H GLN A 6 1.363 -0.489 -0.383 1.00 0.00 H new ATOM 0 HA GLN A 6 0.630 -2.841 -1.727 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.047 -2.160 0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.652 -3.835 0.528 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.249 -2.094 -1.384 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.989 -3.080 -0.137 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.714 -5.009 -0.785 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.060 -5.951 -2.130 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.446 -2.919 1.249 1.00 0.00 C HETATM 122 N MK8 A 7 -0.936 -2.507 1.244 1.00 0.00 N HETATM 123 O MK8 A 7 -4.370 -3.768 1.431 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.098 -2.951 2.090 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.314 -1.978 3.303 1.00 0.00 C HETATM 126 CD MK8 A 7 -1.415 -1.118 5.518 1.00 0.00 C HETATM 127 CE MK8 A 7 -0.326 -0.809 6.611 1.00 0.00 C HETATM 128 CG MK8 A 7 -1.066 -1.431 4.052 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.773 -4.371 2.645 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.582 -4.701 3.297 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.667 -5.070 1.816 1.00 0.00 H new HETATM 0 HNA MK8 A 7 0.002 -2.473 1.643 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -0.260 -2.163 4.012 1.00 0.00 H new HETATM 0 HG MK8 A 7 -0.703 -0.530 3.557 1.00 0.00 H new HETATM 0 HE MK8 A 7 -0.814 -0.619 7.567 1.00 0.00 H new HETATM 0 HDA MK8 A 7 -1.991 -1.967 5.887 1.00 0.00 H new HETATM 0 HD MK8 A 7 -2.087 -0.260 5.500 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.885 -1.122 2.943 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -0.842 -4.336 3.211 1.00 0.00 H new HETATM 0 HB MK8 A 7 -2.938 -2.493 4.033 1.00 0.00 H new ATOM 141 N LEU A 8 -3.555 -1.854 0.369 1.00 0.00 N ATOM 142 CA LEU A 8 -4.750 -1.578 -0.484 1.00 0.00 C ATOM 143 C LEU A 8 -5.035 -2.683 -1.524 1.00 0.00 C ATOM 144 O LEU A 8 -6.221 -2.956 -1.791 1.00 0.00 O ATOM 145 CB LEU A 8 -4.600 -0.210 -1.194 1.00 0.00 C ATOM 146 CG LEU A 8 -5.882 0.398 -1.816 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.742 1.104 -0.768 1.00 0.00 C ATOM 148 CD2 LEU A 8 -5.521 1.364 -2.935 1.00 0.00 C ATOM 0 H LEU A 8 -2.808 -1.171 0.242 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.606 -1.558 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.200 0.504 -0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.857 -0.317 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.468 -0.424 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.631 1.516 -1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.040 0.390 -0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.169 1.910 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.432 1.783 -3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.904 2.169 -2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.968 0.833 -3.710 1.00 0.00 H new ATOM 160 N GLN A 9 -3.934 -3.266 -2.130 1.00 0.00 N ATOM 161 CA GLN A 9 -4.024 -4.306 -3.195 1.00 0.00 C ATOM 162 C GLN A 9 -4.261 -5.720 -2.657 1.00 0.00 C ATOM 163 O GLN A 9 -5.006 -6.484 -3.306 1.00 0.00 O ATOM 164 CB GLN A 9 -2.771 -4.286 -4.081 1.00 0.00 C ATOM 165 CG GLN A 9 -2.694 -3.073 -5.000 1.00 0.00 C ATOM 166 CD GLN A 9 -1.392 -3.002 -5.780 1.00 0.00 C ATOM 167 OE1 GLN A 9 -0.308 -3.022 -5.199 1.00 0.00 O ATOM 168 NE2 GLN A 9 -1.493 -2.903 -7.104 1.00 0.00 N ATOM 0 H GLN A 9 -2.975 -3.020 -1.886 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.901 -4.047 -3.788 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.886 -4.306 -3.445 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.750 -5.192 -4.686 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.529 -3.100 -5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.805 -2.166 -4.406 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.412 -2.890 -7.546 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.651 -2.840 -7.676 1.00 0.00 H new ATOM 177 N ASP A 10 -3.616 -6.051 -1.479 1.00 0.00 N ATOM 178 CA ASP A 10 -3.728 -7.376 -0.821 1.00 0.00 C ATOM 179 C ASP A 10 -5.144 -7.584 -0.278 1.00 0.00 C ATOM 180 O ASP A 10 -5.612 -8.737 -0.213 1.00 0.00 O ATOM 181 CB ASP A 10 -2.675 -7.527 0.296 1.00 0.00 C ATOM 182 CG ASP A 10 -2.661 -8.913 0.922 1.00 0.00 C ATOM 183 OD1 ASP A 10 -3.708 -9.334 1.456 1.00 0.00 O ATOM 184 OD2 ASP A 10 -1.603 -9.573 0.878 1.00 0.00 O ATOM 0 H ASP A 10 -3.013 -5.400 -0.977 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.533 -8.148 -1.565 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.688 -7.310 -0.112 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.869 -6.787 1.072 1.00 0.00 H new ATOM 189 N SER A 11 -5.806 -6.432 0.090 1.00 0.00 N ATOM 190 CA SER A 11 -7.183 -6.398 0.622 1.00 0.00 C ATOM 191 C SER A 11 -8.199 -6.427 -0.521 1.00 0.00 C ATOM 192 O SER A 11 -9.382 -6.684 -0.304 1.00 0.00 O ATOM 193 CB SER A 11 -7.390 -5.148 1.488 1.00 0.00 C ATOM 194 OG SER A 11 -7.342 -3.969 0.703 1.00 0.00 O ATOM 0 H SER A 11 -5.381 -5.508 0.018 1.00 0.00 H new ATOM 0 HA SER A 11 -7.335 -7.281 1.243 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.352 -5.210 1.998 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.622 -5.106 2.260 1.00 0.00 H new ATOM 0 HG SER A 11 -6.819 -4.137 -0.108 1.00 0.00 H new HETATM 200 N NH2 A 12 -7.734 -6.170 -1.744 1.00 0.00 N TER 203 NH2 A 12