USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 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 2 GLN : amide:sc= 0.00882 X(o=-1.3,f=-1.6) USER MOD Set 1.2: A 12 ASN : amide:sc= -1.31! K(o=-1.3!,f=-4) USER MOD Single : A 1 HIS :FLIP no HE2:sc= -0.143 F(o=-2.2,f=-0.14) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.296 X(o=-0.3,f=-0.028) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.128 (180deg=-0.529) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 0.380 -2.784 -5.492 1.00 1.00 N ATOM 2 CA HIS A 1 0.907 -2.018 -4.337 1.00 0.46 C ATOM 3 C HIS A 1 0.614 -0.529 -4.505 1.00 0.49 C ATOM 4 O HIS A 1 1.365 0.194 -5.156 1.00 0.68 O ATOM 5 CB HIS A 1 2.415 -2.255 -4.175 1.00 0.68 C ATOM 6 CG HIS A 1 2.767 -3.348 -3.207 1.00 0.58 C ATOM 7 ND1 HIS A 1 2.138 -4.511 -2.908 1.00 0.80 N flip ATOM 8 CD2 HIS A 1 3.883 -3.304 -2.396 1.00 1.03 C flip ATOM 9 CE1 HIS A 1 2.874 -5.134 -1.932 1.00 0.57 C flip ATOM 10 NE2 HIS A 1 3.921 -4.385 -1.640 1.00 0.85 N flip ATOM 0 H1 HIS A 1 0.588 -3.795 -5.362 1.00 1.00 H new ATOM 0 H2 HIS A 1 -0.649 -2.648 -5.559 1.00 1.00 H new ATOM 0 H3 HIS A 1 0.831 -2.448 -6.367 1.00 1.00 H new ATOM 0 HA HIS A 1 0.406 -2.368 -3.435 1.00 0.46 H new ATOM 0 HB2 HIS A 1 2.840 -2.497 -5.149 1.00 0.68 H new ATOM 0 HB3 HIS A 1 2.883 -1.328 -3.845 1.00 0.68 H new ATOM 0 HD1 HIS A 1 1.277 -4.859 -3.330 1.00 0.80 H new ATOM 0 HD2 HIS A 1 4.613 -2.508 -2.382 1.00 1.03 H new ATOM 0 HE1 HIS A 1 2.635 -6.084 -1.476 1.00 0.57 H new ATOM 21 N GLN A 2 -0.484 -0.082 -3.913 1.00 0.46 N ATOM 22 CA GLN A 2 -0.932 1.300 -4.047 1.00 0.57 C ATOM 23 C GLN A 2 -0.099 2.256 -3.187 1.00 0.86 C ATOM 24 O GLN A 2 -0.187 2.227 -1.957 1.00 1.93 O ATOM 25 CB GLN A 2 -2.412 1.401 -3.676 1.00 0.59 C ATOM 26 CG GLN A 2 -2.978 2.804 -3.791 1.00 1.36 C ATOM 27 CD GLN A 2 -4.444 2.876 -3.420 1.00 1.77 C ATOM 28 OE1 GLN A 2 -5.203 1.929 -3.632 1.00 2.25 O ATOM 29 NE2 GLN A 2 -4.853 4.001 -2.858 1.00 2.50 N ATOM 0 H GLN A 2 -1.087 -0.661 -3.329 1.00 0.46 H new ATOM 0 HA GLN A 2 -0.796 1.598 -5.086 1.00 0.57 H new ATOM 0 HB2 GLN A 2 -2.985 0.734 -4.321 1.00 0.59 H new ATOM 0 HB3 GLN A 2 -2.545 1.048 -2.653 1.00 0.59 H new ATOM 0 HG2 GLN A 2 -2.411 3.474 -3.145 1.00 1.36 H new ATOM 0 HG3 GLN A 2 -2.848 3.161 -4.813 1.00 1.36 H new ATOM 0 HE21 GLN A 2 -4.192 4.762 -2.700 1.00 2.50 H new ATOM 0 HE22 GLN A 2 -5.829 4.108 -2.583 1.00 2.50 H new ATOM 38 N VAL A 3 0.700 3.089 -3.871 1.00 0.57 N ATOM 39 CA VAL A 3 1.564 4.121 -3.264 1.00 0.60 C ATOM 40 C VAL A 3 2.103 3.752 -1.869 1.00 0.50 C ATOM 41 O VAL A 3 1.804 4.411 -0.870 1.00 0.65 O ATOM 42 CB VAL A 3 0.864 5.505 -3.226 1.00 0.85 C ATOM 43 CG1 VAL A 3 0.588 5.992 -4.640 1.00 1.31 C ATOM 44 CG2 VAL A 3 -0.431 5.475 -2.423 1.00 1.33 C ATOM 0 H VAL A 3 0.767 3.065 -4.889 1.00 0.57 H new ATOM 0 HA VAL A 3 2.432 4.180 -3.920 1.00 0.60 H new ATOM 0 HB VAL A 3 1.542 6.197 -2.726 1.00 0.85 H new ATOM 0 HG11 VAL A 3 0.097 6.964 -4.601 1.00 1.31 H new ATOM 0 HG12 VAL A 3 1.528 6.083 -5.184 1.00 1.31 H new ATOM 0 HG13 VAL A 3 -0.059 5.279 -5.151 1.00 1.31 H new ATOM 0 HG21 VAL A 3 -0.884 6.467 -2.426 1.00 1.33 H new ATOM 0 HG22 VAL A 3 -1.121 4.760 -2.871 1.00 1.33 H new ATOM 0 HG23 VAL A 3 -0.216 5.177 -1.397 1.00 1.33 H new ATOM 54 N PRO A 4 2.915 2.691 -1.781 1.00 0.34 N ATOM 55 CA PRO A 4 3.482 2.217 -0.518 1.00 0.34 C ATOM 56 C PRO A 4 4.753 2.945 -0.100 1.00 0.47 C ATOM 57 O PRO A 4 4.796 3.554 0.968 1.00 0.91 O ATOM 58 CB PRO A 4 3.817 0.747 -0.816 1.00 0.38 C ATOM 59 CG PRO A 4 3.285 0.488 -2.184 1.00 0.37 C ATOM 60 CD PRO A 4 3.310 1.814 -2.877 1.00 0.36 C ATOM 0 HA PRO A 4 2.784 2.379 0.303 1.00 0.34 H new ATOM 0 HB2 PRO A 4 4.892 0.573 -0.773 1.00 0.38 H new ATOM 0 HB3 PRO A 4 3.357 0.083 -0.084 1.00 0.38 H new ATOM 0 HG2 PRO A 4 3.897 -0.243 -2.712 1.00 0.37 H new ATOM 0 HG3 PRO A 4 2.273 0.085 -2.142 1.00 0.37 H new ATOM 0 HD2 PRO A 4 4.297 2.059 -3.269 1.00 0.36 H new ATOM 0 HD3 PRO A 4 2.614 1.858 -3.715 1.00 0.36 H new ATOM 68 N SER A 5 5.778 2.881 -0.948 1.00 0.74 N ATOM 69 CA SER A 5 7.134 3.242 -0.550 1.00 0.89 C ATOM 70 C SER A 5 7.589 2.274 0.541 1.00 0.71 C ATOM 71 O SER A 5 8.171 2.667 1.556 1.00 0.82 O ATOM 72 CB SER A 5 7.210 4.696 -0.067 1.00 1.21 C ATOM 73 OG SER A 5 6.751 5.592 -1.067 1.00 1.99 O ATOM 0 H SER A 5 5.692 2.581 -1.919 1.00 0.74 H new ATOM 0 HA SER A 5 7.797 3.166 -1.411 1.00 0.89 H new ATOM 0 HB2 SER A 5 6.610 4.815 0.835 1.00 1.21 H new ATOM 0 HB3 SER A 5 8.238 4.940 0.200 1.00 1.21 H new ATOM 0 HG SER A 5 6.808 6.512 -0.733 1.00 1.99 H new ATOM 79 N GLY A 6 7.286 0.999 0.318 1.00 0.54 N ATOM 80 CA GLY A 6 7.581 -0.038 1.283 1.00 0.50 C ATOM 81 C GLY A 6 7.099 -1.397 0.803 1.00 0.39 C ATOM 82 O GLY A 6 6.677 -1.531 -0.348 1.00 0.44 O ATOM 0 H GLY A 6 6.833 0.664 -0.532 1.00 0.54 H new ATOM 0 HA2 GLY A 6 8.655 -0.074 1.463 1.00 0.50 H new ATOM 0 HA3 GLY A 6 7.106 0.203 2.234 1.00 0.50 H new ATOM 86 N PRO A 7 7.123 -2.421 1.668 1.00 0.59 N ATOM 87 CA PRO A 7 6.765 -3.792 1.290 1.00 0.84 C ATOM 88 C PRO A 7 5.262 -4.062 1.323 1.00 0.89 C ATOM 89 O PRO A 7 4.829 -5.214 1.247 1.00 1.68 O ATOM 90 CB PRO A 7 7.483 -4.624 2.348 1.00 1.27 C ATOM 91 CG PRO A 7 7.481 -3.762 3.567 1.00 1.02 C ATOM 92 CD PRO A 7 7.518 -2.331 3.087 1.00 0.80 C ATOM 0 HA PRO A 7 7.049 -4.017 0.262 1.00 0.84 H new ATOM 0 HB2 PRO A 7 6.967 -5.567 2.528 1.00 1.27 H new ATOM 0 HB3 PRO A 7 8.498 -4.870 2.038 1.00 1.27 H new ATOM 0 HG2 PRO A 7 6.591 -3.945 4.169 1.00 1.02 H new ATOM 0 HG3 PRO A 7 8.343 -3.981 4.197 1.00 1.02 H new ATOM 0 HD2 PRO A 7 6.831 -1.702 3.653 1.00 0.80 H new ATOM 0 HD3 PRO A 7 8.512 -1.898 3.198 1.00 0.80 H new ATOM 100 N ASN A 8 4.472 -3.004 1.425 1.00 0.76 N ATOM 101 CA ASN A 8 3.020 -3.122 1.425 1.00 0.73 C ATOM 102 C ASN A 8 2.398 -1.751 1.219 1.00 0.63 C ATOM 103 O ASN A 8 2.965 -0.750 1.647 1.00 0.61 O ATOM 104 CB ASN A 8 2.530 -3.749 2.735 1.00 0.93 C ATOM 105 CG ASN A 8 2.880 -2.924 3.962 1.00 1.35 C ATOM 106 OD1 ASN A 8 2.129 -2.038 4.364 1.00 2.11 O ATOM 107 ND2 ASN A 8 4.014 -3.220 4.577 1.00 1.96 N ATOM 0 H ASN A 8 4.814 -2.047 1.509 1.00 0.76 H new ATOM 0 HA ASN A 8 2.716 -3.775 0.607 1.00 0.73 H new ATOM 0 HB2 ASN A 8 1.448 -3.876 2.687 1.00 0.93 H new ATOM 0 HB3 ASN A 8 2.963 -4.744 2.838 1.00 0.93 H new ATOM 0 HD21 ASN A 8 4.290 -2.706 5.414 1.00 1.96 H new ATOM 0 HD22 ASN A 8 4.612 -3.962 4.214 1.00 1.96 H new ATOM 114 N PRO A 9 1.247 -1.685 0.527 1.00 0.66 N ATOM 115 CA PRO A 9 0.576 -0.413 0.226 1.00 0.65 C ATOM 116 C PRO A 9 0.134 0.312 1.486 1.00 0.74 C ATOM 117 O PRO A 9 -0.686 -0.192 2.253 1.00 1.04 O ATOM 118 CB PRO A 9 -0.634 -0.825 -0.615 1.00 0.77 C ATOM 119 CG PRO A 9 -0.857 -2.257 -0.287 1.00 0.90 C ATOM 120 CD PRO A 9 0.499 -2.835 -0.005 1.00 0.80 C ATOM 0 HA PRO A 9 1.238 0.284 -0.287 1.00 0.65 H new ATOM 0 HB2 PRO A 9 -1.509 -0.223 -0.370 1.00 0.77 H new ATOM 0 HB3 PRO A 9 -0.441 -0.689 -1.679 1.00 0.77 H new ATOM 0 HG2 PRO A 9 -1.513 -2.361 0.577 1.00 0.90 H new ATOM 0 HG3 PRO A 9 -1.337 -2.777 -1.116 1.00 0.90 H new ATOM 0 HD2 PRO A 9 0.448 -3.651 0.716 1.00 0.80 H new ATOM 0 HD3 PRO A 9 0.962 -3.235 -0.907 1.00 0.80 H new ATOM 128 N LEU A 10 0.688 1.493 1.690 1.00 0.73 N ATOM 129 CA LEU A 10 0.420 2.265 2.898 1.00 0.89 C ATOM 130 C LEU A 10 -0.981 2.867 2.871 1.00 0.93 C ATOM 131 O LEU A 10 -1.272 3.735 2.049 1.00 1.65 O ATOM 132 CB LEU A 10 1.462 3.374 3.082 1.00 1.32 C ATOM 133 CG LEU A 10 2.686 3.007 3.935 1.00 1.95 C ATOM 134 CD1 LEU A 10 2.267 2.637 5.350 1.00 2.19 C ATOM 135 CD2 LEU A 10 3.472 1.869 3.303 1.00 2.76 C ATOM 0 H LEU A 10 1.328 1.943 1.036 1.00 0.73 H new ATOM 0 HA LEU A 10 0.484 1.579 3.743 1.00 0.89 H new ATOM 0 HB2 LEU A 10 1.810 3.687 2.097 1.00 1.32 H new ATOM 0 HB3 LEU A 10 0.972 4.235 3.536 1.00 1.32 H new ATOM 0 HG LEU A 10 3.332 3.883 3.982 1.00 1.95 H new ATOM 0 HD11 LEU A 10 3.150 2.381 5.936 1.00 2.19 H new ATOM 0 HD12 LEU A 10 1.758 3.483 5.812 1.00 2.19 H new ATOM 0 HD13 LEU A 10 1.592 1.782 5.318 1.00 2.19 H new ATOM 0 HD21 LEU A 10 4.333 1.630 3.928 1.00 2.76 H new ATOM 0 HD22 LEU A 10 2.833 0.990 3.215 1.00 2.76 H new ATOM 0 HD23 LEU A 10 3.815 2.169 2.313 1.00 2.76 H new ATOM 147 N HIS A 11 -1.831 2.395 3.784 1.00 1.02 N ATOM 148 CA HIS A 11 -3.210 2.873 3.932 1.00 1.44 C ATOM 149 C HIS A 11 -4.087 2.447 2.759 1.00 1.33 C ATOM 150 O HIS A 11 -3.590 2.119 1.680 1.00 2.08 O ATOM 151 CB HIS A 11 -3.265 4.395 4.115 1.00 2.50 C ATOM 152 CG HIS A 11 -2.670 4.868 5.404 1.00 3.04 C ATOM 153 ND1 HIS A 11 -3.394 4.983 6.571 1.00 3.78 N ATOM 154 CD2 HIS A 11 -1.410 5.259 5.707 1.00 3.51 C ATOM 155 CE1 HIS A 11 -2.605 5.424 7.533 1.00 4.41 C ATOM 156 NE2 HIS A 11 -1.398 5.599 7.036 1.00 4.29 N ATOM 0 H HIS A 11 -1.581 1.663 4.449 1.00 1.02 H new ATOM 0 HA HIS A 11 -3.606 2.408 4.835 1.00 1.44 H new ATOM 0 HB2 HIS A 11 -2.740 4.871 3.287 1.00 2.50 H new ATOM 0 HB3 HIS A 11 -4.304 4.721 4.063 1.00 2.50 H new ATOM 0 HD2 HIS A 11 -0.570 5.296 5.029 1.00 3.51 H new ATOM 0 HE1 HIS A 11 -2.900 5.610 8.555 1.00 4.41 H new ATOM 0 HE2 HIS A 11 -0.586 5.933 7.555 1.00 4.29 H new ATOM 165 N ASN A 12 -5.400 2.445 3.003 1.00 1.38 N ATOM 166 CA ASN A 12 -6.398 2.008 2.022 1.00 1.71 C ATOM 167 C ASN A 12 -6.309 0.491 1.833 1.00 1.42 C ATOM 168 O ASN A 12 -6.871 -0.077 0.892 1.00 1.95 O ATOM 169 CB ASN A 12 -6.224 2.751 0.683 1.00 2.63 C ATOM 170 CG ASN A 12 -7.377 2.535 -0.286 1.00 3.41 C ATOM 171 OD1 ASN A 12 -7.185 2.525 -1.502 1.00 3.88 O ATOM 172 ND2 ASN A 12 -8.585 2.378 0.236 1.00 4.03 N ATOM 0 H ASN A 12 -5.803 2.748 3.890 1.00 1.38 H new ATOM 0 HA ASN A 12 -7.391 2.253 2.399 1.00 1.71 H new ATOM 0 HB2 ASN A 12 -6.120 3.818 0.880 1.00 2.63 H new ATOM 0 HB3 ASN A 12 -5.298 2.422 0.212 1.00 2.63 H new ATOM 0 HD21 ASN A 12 -9.391 2.244 -0.375 1.00 4.03 H new ATOM 0 HD22 ASN A 12 -8.709 2.391 1.248 1.00 4.03 H new ATOM 179 N LYS A 13 -5.602 -0.152 2.767 1.00 1.26 N ATOM 180 CA LYS A 13 -5.418 -1.605 2.776 1.00 1.98 C ATOM 181 C LYS A 13 -4.682 -2.088 1.526 1.00 1.76 C ATOM 182 O LYS A 13 -4.212 -1.289 0.713 1.00 2.41 O ATOM 183 CB LYS A 13 -6.768 -2.321 2.919 1.00 2.89 C ATOM 184 CG LYS A 13 -7.512 -1.975 4.201 1.00 3.53 C ATOM 185 CD LYS A 13 -6.729 -2.389 5.437 1.00 4.49 C ATOM 186 CE LYS A 13 -7.456 -1.993 6.713 1.00 5.05 C ATOM 187 NZ LYS A 13 -6.706 -2.396 7.932 1.00 5.41 N ATOM 0 H LYS A 13 -5.139 0.324 3.542 1.00 1.26 H new ATOM 0 HA LYS A 13 -4.799 -1.853 3.639 1.00 1.98 H new ATOM 0 HB2 LYS A 13 -7.396 -2.067 2.065 1.00 2.89 H new ATOM 0 HB3 LYS A 13 -6.603 -3.398 2.884 1.00 2.89 H new ATOM 0 HG2 LYS A 13 -7.701 -0.902 4.233 1.00 3.53 H new ATOM 0 HG3 LYS A 13 -8.483 -2.470 4.203 1.00 3.53 H new ATOM 0 HD2 LYS A 13 -6.572 -3.468 5.426 1.00 4.49 H new ATOM 0 HD3 LYS A 13 -5.744 -1.923 5.418 1.00 4.49 H new ATOM 0 HE2 LYS A 13 -7.609 -0.914 6.722 1.00 5.05 H new ATOM 0 HE3 LYS A 13 -8.443 -2.455 6.726 1.00 5.05 H new ATOM 0 HZ1 LYS A 13 -7.237 -2.107 8.778 1.00 5.41 H new ATOM 0 HZ2 LYS A 13 -6.582 -3.429 7.938 1.00 5.41 H new ATOM 0 HZ3 LYS A 13 -5.774 -1.935 7.934 1.00 5.41 H new ATOM 201 N LYS A 14 -4.570 -3.401 1.385 1.00 1.40 N ATOM 202 CA LYS A 14 -3.873 -3.981 0.251 1.00 1.19 C ATOM 203 C LYS A 14 -4.884 -4.435 -0.790 1.00 1.39 C ATOM 204 O LYS A 14 -4.974 -3.799 -1.858 1.00 2.02 O ATOM 205 CB LYS A 14 -2.994 -5.163 0.678 1.00 1.25 C ATOM 206 CG LYS A 14 -2.036 -4.855 1.822 1.00 1.84 C ATOM 207 CD LYS A 14 -2.651 -5.151 3.181 1.00 2.45 C ATOM 208 CE LYS A 14 -2.850 -6.645 3.391 1.00 3.29 C ATOM 209 NZ LYS A 14 -1.582 -7.403 3.220 1.00 4.10 N ATOM 210 OXT LYS A 14 -5.613 -5.413 -0.518 1.00 1.58 O ATOM 0 H LYS A 14 -4.953 -4.082 2.041 1.00 1.40 H new ATOM 0 HA LYS A 14 -3.222 -3.218 -0.176 1.00 1.19 H new ATOM 0 HB2 LYS A 14 -3.638 -5.991 0.973 1.00 1.25 H new ATOM 0 HB3 LYS A 14 -2.416 -5.500 -0.183 1.00 1.25 H new ATOM 0 HG2 LYS A 14 -1.127 -5.443 1.701 1.00 1.84 H new ATOM 0 HG3 LYS A 14 -1.745 -3.806 1.777 1.00 1.84 H new ATOM 0 HD2 LYS A 14 -2.007 -4.755 3.967 1.00 2.45 H new ATOM 0 HD3 LYS A 14 -3.610 -4.640 3.266 1.00 2.45 H new ATOM 0 HE2 LYS A 14 -3.246 -6.821 4.391 1.00 3.29 H new ATOM 0 HE3 LYS A 14 -3.592 -7.015 2.684 1.00 3.29 H new ATOM 0 HZ1 LYS A 14 -1.671 -8.336 3.672 1.00 4.10 H new ATOM 0 HZ2 LYS A 14 -1.386 -7.527 2.206 1.00 4.10 H new ATOM 0 HZ3 LYS A 14 -0.801 -6.878 3.662 1.00 4.10 H new