USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 Set 1.1: A 6 SER OG : rot -74:sc= -0.378 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -149:sc= -0.138 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.580 1.010 -2.316 1.00 0.00 N ATOM 2 CA GLY A 2 3.898 -0.447 -2.335 1.00 0.00 C ATOM 3 C GLY A 2 3.607 -1.048 -0.958 1.00 0.00 C ATOM 4 O GLY A 2 3.367 -2.232 -0.822 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.303 -0.951 -3.097 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.945 -0.599 -2.596 1.00 0.00 H new ATOM 8 N LYS A 3 3.630 -0.238 0.065 1.00 0.00 N ATOM 9 CA LYS A 3 3.360 -0.753 1.437 1.00 0.00 C ATOM 10 C LYS A 3 1.907 -0.448 1.816 1.00 0.00 C ATOM 11 O LYS A 3 1.377 -1.036 2.714 1.00 0.00 O ATOM 12 CB LYS A 3 4.314 -0.066 2.421 1.00 0.00 C ATOM 13 CG LYS A 3 4.030 1.442 2.445 1.00 0.00 C ATOM 14 CD LYS A 3 5.348 2.219 2.506 1.00 0.00 C ATOM 15 CE LYS A 3 5.933 2.121 3.916 1.00 0.00 C ATOM 16 NZ LYS A 3 7.389 1.813 3.830 1.00 0.00 N ATOM 0 H LYS A 3 3.825 0.762 0.009 1.00 0.00 H new ATOM 0 HA LYS A 3 3.517 -1.831 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.188 -0.486 3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.348 -0.247 2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.469 1.730 1.556 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.411 1.691 3.307 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.054 1.817 1.779 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.180 3.263 2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.780 3.058 4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.419 1.344 4.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.787 1.746 4.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.524 0.908 3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.873 2.569 3.306 1.00 0.00 H new ATOM 30 N VAL A 4 1.302 0.443 1.095 1.00 0.00 N ATOM 31 CA VAL A 4 -0.049 0.935 1.196 1.00 0.00 C ATOM 32 C VAL A 4 -1.149 -0.007 0.761 1.00 0.00 C ATOM 33 O VAL A 4 -1.993 -0.501 1.483 1.00 0.00 O ATOM 34 CB VAL A 4 -0.004 1.889 0.170 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.465 3.208 0.651 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.902 1.300 -0.752 1.00 0.00 C ATOM 0 H VAL A 4 1.797 0.901 0.329 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.278 1.204 2.227 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.981 2.105 -0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.483 3.913 -0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.211 3.575 1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.469 3.109 1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.025 1.958 -1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.867 1.151 -0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.510 0.339 -1.084 1.00 0.00 H new ATOM 46 N LEU A 5 -0.988 -0.313 -0.473 1.00 0.00 N ATOM 47 CA LEU A 5 -1.717 -1.279 -1.204 1.00 0.00 C ATOM 48 C LEU A 5 -1.777 -2.381 -0.261 1.00 0.00 C ATOM 49 O LEU A 5 -2.457 -3.387 -0.296 1.00 0.00 O ATOM 50 CB LEU A 5 -0.665 -1.490 -2.102 1.00 0.00 C ATOM 51 CG LEU A 5 -0.769 -0.355 -3.015 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.591 -0.287 -3.629 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.935 -0.693 -3.951 1.00 0.00 C ATOM 0 H LEU A 5 -0.281 0.147 -1.046 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.705 -1.096 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.299 -1.511 -1.594 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.769 -2.439 -2.627 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.997 0.629 -2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.629 0.539 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.335 -0.128 -2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.803 -1.222 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.073 0.117 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.716 -1.617 -4.486 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.846 -0.820 -3.366 1.00 0.00 H new ATOM 65 N SER A 6 -0.894 -2.051 0.561 1.00 0.00 N ATOM 66 CA SER A 6 -0.457 -2.744 1.662 1.00 0.00 C ATOM 67 C SER A 6 -0.726 -1.992 2.935 1.00 0.00 C ATOM 68 O SER A 6 -1.089 -2.572 3.940 1.00 0.00 O ATOM 69 CB SER A 6 0.987 -2.913 1.272 1.00 0.00 C ATOM 70 OG SER A 6 1.800 -3.202 2.400 1.00 0.00 O ATOM 0 H SER A 6 -0.396 -1.167 0.459 1.00 0.00 H new ATOM 0 HA SER A 6 -0.947 -3.691 1.889 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.076 -3.718 0.542 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.343 -2.003 0.789 1.00 0.00 H new ATOM 0 HG SER A 6 1.914 -2.391 2.938 1.00 0.00 H new ATOM 76 N LYS A 7 -0.567 -0.715 2.920 1.00 0.00 N ATOM 77 CA LYS A 7 -0.846 0.031 4.125 1.00 0.00 C ATOM 78 C LYS A 7 -2.206 0.751 4.030 1.00 0.00 C ATOM 79 O LYS A 7 -2.755 1.153 5.036 1.00 0.00 O ATOM 80 CB LYS A 7 0.302 0.985 4.528 1.00 0.00 C ATOM 81 CG LYS A 7 1.611 0.196 4.787 1.00 0.00 C ATOM 82 CD LYS A 7 1.339 -1.175 5.422 1.00 0.00 C ATOM 83 CE LYS A 7 2.659 -1.776 5.917 1.00 0.00 C ATOM 84 NZ LYS A 7 3.106 -2.841 4.974 1.00 0.00 N ATOM 0 H LYS A 7 -0.255 -0.166 2.119 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.914 -0.694 4.936 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.465 1.719 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.023 1.538 5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.145 0.061 3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.261 0.777 5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.640 -1.072 6.252 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.874 -1.840 4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.419 -0.999 5.991 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.529 -2.191 6.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.632 -3.570 5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.276 -3.273 4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.722 -2.425 4.247 1.00 0.00 H new ATOM 98 N ILE A 8 -2.735 1.001 2.836 1.00 0.00 N ATOM 99 CA ILE A 8 -3.949 1.739 2.684 1.00 0.00 C ATOM 100 C ILE A 8 -5.061 0.805 2.368 1.00 0.00 C ATOM 101 O ILE A 8 -6.074 0.612 3.011 1.00 0.00 O ATOM 102 CB ILE A 8 -3.690 2.529 1.459 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.927 3.728 1.828 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.867 2.815 0.667 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.751 3.099 2.437 1.00 0.00 C ATOM 0 H ILE A 8 -2.321 0.690 1.957 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.211 2.319 3.569 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.093 1.917 0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.672 4.342 0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.467 4.368 2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.583 3.397 -0.210 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.327 1.880 0.348 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.579 3.384 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.060 3.871 2.776 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.062 2.492 3.287 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.255 2.466 1.701 1.00 0.00 H new ATOM 117 N PHE A 9 -4.726 0.266 1.284 1.00 0.00 N ATOM 118 CA PHE A 9 -5.393 -0.696 0.506 1.00 0.00 C ATOM 119 C PHE A 9 -5.208 -1.978 1.254 1.00 0.00 C ATOM 120 O PHE A 9 -6.074 -2.827 1.333 1.00 0.00 O ATOM 121 CB PHE A 9 -4.438 -0.671 -0.647 1.00 0.00 C ATOM 122 CG PHE A 9 -4.235 0.717 -1.257 1.00 0.00 C ATOM 123 CD1 PHE A 9 -5.236 1.396 -1.899 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.979 1.294 -1.192 1.00 0.00 C ATOM 125 CE1 PHE A 9 -4.953 2.637 -2.473 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.682 2.517 -1.739 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.675 3.205 -2.401 1.00 0.00 C ATOM 0 H PHE A 9 -3.841 0.524 0.847 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.447 -0.563 0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.474 -1.055 -0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.801 -1.347 -1.421 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.230 0.978 -1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.193 0.755 -0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.739 3.172 -2.985 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.689 2.932 -1.652 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.472 4.163 -2.855 1.00 0.00 H new ATOM 137 N GLY A 10 -4.024 -2.110 1.816 1.00 0.00 N ATOM 138 CA GLY A 10 -3.740 -3.356 2.583 1.00 0.00 C ATOM 139 C GLY A 10 -3.975 -4.571 1.684 1.00 0.00 C ATOM 140 O GLY A 10 -4.772 -4.532 0.768 1.00 0.00 O ATOM 0 H GLY A 10 -3.267 -1.427 1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.711 -3.349 2.941 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.383 -3.410 3.461 1.00 0.00 H new ATOM 144 N ASN A 11 -3.286 -5.650 1.935 1.00 0.00 N ATOM 145 CA ASN A 11 -3.472 -6.862 1.089 1.00 0.00 C ATOM 146 C ASN A 11 -3.345 -6.466 -0.384 1.00 0.00 C ATOM 147 O ASN A 11 -4.096 -6.914 -1.228 1.00 0.00 O ATOM 148 CB ASN A 11 -4.861 -7.456 1.346 1.00 0.00 C ATOM 149 CG ASN A 11 -4.721 -8.925 1.751 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.026 -9.291 2.869 1.00 0.00 O ATOM 151 ND2 ASN A 11 -4.270 -9.789 0.882 1.00 0.00 N ATOM 0 H ASN A 11 -2.604 -5.745 2.687 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.714 -7.605 1.335 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.367 -6.897 2.133 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.476 -7.372 0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.174 -10.771 1.142 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.014 -9.482 -0.056 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 3.162 1.608 -3.400 1.00 0.00 C HETATM 160 O1 MYR A 1 3.028 0.992 -4.438 1.00 0.00 O HETATM 161 C2 MYR A 1 2.527 2.993 -3.213 1.00 0.00 C HETATM 162 C3 MYR A 1 1.476 3.239 -4.303 1.00 0.00 C HETATM 163 C4 MYR A 1 0.078 3.265 -3.673 1.00 0.00 C HETATM 164 C5 MYR A 1 -0.934 3.815 -4.683 1.00 0.00 C HETATM 165 C6 MYR A 1 -0.909 5.346 -4.673 1.00 0.00 C HETATM 166 C7 MYR A 1 -1.471 5.865 -6.001 1.00 0.00 C HETATM 167 C8 MYR A 1 -2.017 7.283 -5.814 1.00 0.00 C HETATM 168 C9 MYR A 1 -0.855 8.278 -5.805 1.00 0.00 C HETATM 169 C10 MYR A 1 -1.404 9.708 -5.727 1.00 0.00 C HETATM 170 C11 MYR A 1 -1.723 10.071 -4.272 1.00 0.00 C HETATM 171 C12 MYR A 1 -0.887 11.283 -3.850 1.00 0.00 C HETATM 172 C13 MYR A 1 0.601 10.978 -4.046 1.00 0.00 C HETATM 173 C14 MYR A 1 1.317 11.038 -2.696 1.00 0.00 C HETATM 0 H143 MYR A 1 1.204 12.034 -2.268 1.00 0.00 H new HETATM 0 H142 MYR A 1 0.882 10.302 -2.020 1.00 0.00 H new HETATM 0 H141 MYR A 1 2.376 10.821 -2.836 1.00 0.00 H new HETATM 0 H132 MYR A 1 0.725 9.991 -4.492 1.00 0.00 H new HETATM 0 H131 MYR A 1 1.043 11.697 -4.736 1.00 0.00 H new HETATM 0 H122 MYR A 1 -1.170 12.155 -4.440 1.00 0.00 H new HETATM 0 H121 MYR A 1 -1.084 11.527 -2.806 1.00 0.00 H new HETATM 0 H112 MYR A 1 -2.785 10.294 -4.167 1.00 0.00 H new HETATM 0 H111 MYR A 1 -1.509 9.224 -3.620 1.00 0.00 H new HETATM 0 H102 MYR A 1 -0.674 10.409 -6.133 1.00 0.00 H new HETATM 0 H101 MYR A 1 -2.303 9.795 -6.337 1.00 0.00 H new HETATM 0 H92 MYR A 1 -0.201 8.082 -4.955 1.00 0.00 H new HETATM 0 H91 MYR A 1 -0.252 8.157 -6.705 1.00 0.00 H new HETATM 0 H82 MYR A 1 -2.712 7.526 -6.618 1.00 0.00 H new HETATM 0 H81 MYR A 1 -2.574 7.350 -4.880 1.00 0.00 H new HETATM 0 H72 MYR A 1 -0.691 5.863 -6.762 1.00 0.00 H new HETATM 0 H71 MYR A 1 -2.263 5.204 -6.355 1.00 0.00 H new HETATM 0 H62 MYR A 1 -1.500 5.726 -3.840 1.00 0.00 H new HETATM 0 H61 MYR A 1 0.110 5.705 -4.530 1.00 0.00 H new HETATM 0 H52 MYR A 1 -0.700 3.446 -5.682 1.00 0.00 H new HETATM 0 H51 MYR A 1 -1.934 3.458 -4.438 1.00 0.00 H new HETATM 0 H42 MYR A 1 -0.211 2.260 -3.365 1.00 0.00 H new HETATM 0 H41 MYR A 1 0.084 3.884 -2.776 1.00 0.00 H new HETATM 0 H32 MYR A 1 1.676 4.184 -4.808 1.00 0.00 H new HETATM 0 H31 MYR A 1 1.531 2.455 -5.059 1.00 0.00 H new HETATM 0 H22 MYR A 1 2.064 3.060 -2.228 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.296 3.764 -3.257 1.00 0.00 H new