USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.216 X(o=-0.22,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.00026) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.568 0.612 -1.420 1.00 0.00 N ATOM 22 CA GLU A 2 -13.457 0.978 -2.346 1.00 0.00 C ATOM 23 C GLU A 2 -12.242 1.741 -1.732 1.00 0.00 C ATOM 24 O GLU A 2 -11.099 1.463 -2.108 1.00 0.00 O ATOM 25 CB GLU A 2 -14.074 1.749 -3.560 1.00 0.00 C ATOM 26 CG GLU A 2 -13.308 1.664 -4.903 1.00 0.00 C ATOM 27 CD GLU A 2 -12.000 2.459 -4.994 1.00 0.00 C ATOM 28 OE1 GLU A 2 -10.894 1.930 -5.094 1.00 0.00 O ATOM 29 OE2 GLU A 2 -12.209 3.814 -4.956 1.00 0.00 O ATOM 0 HA GLU A 2 -12.997 0.038 -2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.085 1.375 -3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.163 2.800 -3.285 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.085 0.616 -5.103 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.972 2.006 -5.697 1.00 0.00 H new ATOM 37 N VAL A 3 -12.483 2.683 -0.800 1.00 0.00 N ATOM 38 CA VAL A 3 -11.420 3.456 -0.099 1.00 0.00 C ATOM 39 C VAL A 3 -10.541 2.530 0.799 1.00 0.00 C ATOM 40 O VAL A 3 -9.319 2.519 0.634 1.00 0.00 O ATOM 41 CB VAL A 3 -12.037 4.680 0.669 1.00 0.00 C ATOM 42 CG1 VAL A 3 -10.958 5.569 1.321 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.939 5.596 -0.193 1.00 0.00 C ATOM 0 H VAL A 3 -13.426 2.937 -0.505 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.740 3.873 -0.842 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.658 4.206 1.429 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.436 6.400 1.839 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.383 4.979 2.035 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.292 5.957 0.550 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.320 6.413 0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.358 6.004 -1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.775 5.017 -0.587 1.00 0.00 H new ATOM 53 N SER A 4 -11.165 1.749 1.702 1.00 0.00 N ATOM 54 CA SER A 4 -10.443 0.789 2.590 1.00 0.00 C ATOM 55 C SER A 4 -9.534 -0.253 1.856 1.00 0.00 C ATOM 56 O SER A 4 -8.364 -0.397 2.222 1.00 0.00 O ATOM 57 CB SER A 4 -11.441 0.111 3.559 1.00 0.00 C ATOM 58 OG SER A 4 -12.371 -0.731 2.887 1.00 0.00 O ATOM 0 H SER A 4 -12.175 1.758 1.844 1.00 0.00 H new ATOM 0 HA SER A 4 -9.731 1.388 3.158 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.888 -0.477 4.291 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.984 0.878 4.111 1.00 0.00 H new ATOM 0 HG SER A 4 -12.977 -1.136 3.541 1.00 0.00 H new ATOM 64 N GLU A 5 -10.064 -0.925 0.808 1.00 0.00 N ATOM 65 CA GLU A 5 -9.299 -1.915 -0.008 1.00 0.00 C ATOM 66 C GLU A 5 -8.056 -1.347 -0.765 1.00 0.00 C ATOM 67 O GLU A 5 -6.977 -1.937 -0.678 1.00 0.00 O ATOM 68 CB GLU A 5 -10.255 -2.725 -0.938 1.00 0.00 C ATOM 69 CG GLU A 5 -11.036 -1.950 -2.021 1.00 0.00 C ATOM 70 CD GLU A 5 -12.119 -2.788 -2.703 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.291 -2.813 -2.328 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.632 -3.498 -3.770 1.00 0.00 O ATOM 0 H GLU A 5 -11.029 -0.802 0.500 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.854 -2.600 0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.665 -3.494 -1.437 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.980 -3.239 -0.307 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.497 -1.072 -1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.337 -1.589 -2.775 1.00 0.00 H new ATOM 80 N ARG A 6 -8.209 -0.210 -1.474 1.00 0.00 N ATOM 81 CA ARG A 6 -7.104 0.449 -2.227 1.00 0.00 C ATOM 82 C ARG A 6 -5.988 1.073 -1.332 1.00 0.00 C ATOM 83 O ARG A 6 -4.815 0.932 -1.688 1.00 0.00 O ATOM 84 CB ARG A 6 -7.743 1.465 -3.220 1.00 0.00 C ATOM 85 CG ARG A 6 -6.806 1.996 -4.330 1.00 0.00 C ATOM 86 CD ARG A 6 -7.504 3.018 -5.252 1.00 0.00 C ATOM 87 NE ARG A 6 -6.572 3.528 -6.286 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.908 4.407 -7.251 1.00 0.00 C ATOM 89 NH1 ARG A 6 -8.127 4.927 -7.392 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.974 4.776 -8.108 1.00 0.00 N ATOM 0 H ARG A 6 -9.099 0.283 -1.545 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.557 -0.315 -2.780 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.604 0.991 -3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.119 2.315 -2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.933 2.461 -3.872 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.445 1.159 -4.928 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.364 2.551 -5.732 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.883 3.849 -4.658 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.610 3.190 -6.266 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.872 4.664 -6.747 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.315 5.588 -8.145 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.030 4.397 -8.028 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.196 5.440 -8.850 1.00 0.00 H new ATOM 103 N VAL A 7 -6.316 1.740 -0.197 1.00 0.00 N ATOM 104 CA VAL A 7 -5.303 2.318 0.745 1.00 0.00 C ATOM 105 C VAL A 7 -4.357 1.189 1.304 1.00 0.00 C ATOM 106 O VAL A 7 -3.140 1.389 1.327 1.00 0.00 O ATOM 107 CB VAL A 7 -6.026 3.178 1.844 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.095 3.656 2.983 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.714 4.442 1.265 1.00 0.00 C ATOM 0 H VAL A 7 -7.280 1.896 0.097 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.641 3.005 0.218 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.767 2.487 2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.669 4.242 3.700 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.661 2.791 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.297 4.271 2.567 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.196 4.995 2.071 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.967 5.075 0.786 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.463 4.145 0.531 1.00 0.00 H new ATOM 119 N HIS A 8 -4.918 0.026 1.720 1.00 0.00 N ATOM 120 CA HIS A 8 -4.166 -1.150 2.217 1.00 0.00 C ATOM 121 C HIS A 8 -3.092 -1.668 1.209 1.00 0.00 C ATOM 122 O HIS A 8 -1.925 -1.815 1.582 1.00 0.00 O ATOM 123 CB HIS A 8 -5.196 -2.271 2.534 1.00 0.00 C ATOM 124 CG HIS A 8 -4.701 -3.214 3.620 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.382 -3.510 4.798 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.504 -3.934 3.539 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.493 -4.413 5.334 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.344 -4.728 4.658 1.00 0.00 N ATOM 0 H HIS A 8 -5.927 -0.122 1.719 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.613 -0.853 3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.137 -1.819 2.848 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.402 -2.840 1.627 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.804 -3.877 2.718 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.701 -4.874 6.288 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.588 -5.365 4.909 1.00 0.00 H new ATOM 136 N VAL A 9 -3.503 -1.917 -0.057 1.00 0.00 N ATOM 137 CA VAL A 9 -2.598 -2.409 -1.130 1.00 0.00 C ATOM 138 C VAL A 9 -1.499 -1.369 -1.559 1.00 0.00 C ATOM 139 O VAL A 9 -0.387 -1.787 -1.893 1.00 0.00 O ATOM 140 CB VAL A 9 -3.404 -3.036 -2.322 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.430 -4.118 -1.906 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.089 -2.051 -3.290 1.00 0.00 C ATOM 0 H VAL A 9 -4.466 -1.784 -0.365 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.015 -3.225 -0.702 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.587 -3.503 -2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.940 -4.496 -2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.912 -4.938 -1.408 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.161 -3.683 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.611 -2.609 -4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.804 -1.438 -2.740 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.337 -1.408 -3.748 1.00 0.00 H new ATOM 152 N TYR A 10 -1.796 -0.045 -1.541 1.00 0.00 N ATOM 153 CA TYR A 10 -0.817 1.029 -1.876 1.00 0.00 C ATOM 154 C TYR A 10 0.320 1.157 -0.806 1.00 0.00 C ATOM 155 O TYR A 10 1.481 1.285 -1.199 1.00 0.00 O ATOM 156 CB TYR A 10 -1.590 2.369 -2.096 1.00 0.00 C ATOM 157 CG TYR A 10 -0.767 3.476 -2.783 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.633 3.494 -4.176 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.151 4.477 -2.022 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.106 4.498 -4.798 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.584 5.482 -2.647 1.00 0.00 C ATOM 162 CZ TYR A 10 0.714 5.492 -4.034 1.00 0.00 C ATOM 163 OH TYR A 10 1.441 6.481 -4.647 1.00 0.00 O ATOM 0 H TYR A 10 -2.719 0.311 -1.294 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.304 0.765 -2.801 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.477 2.168 -2.696 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.936 2.737 -1.130 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.105 2.726 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.246 4.470 -0.946 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.208 4.506 -5.873 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.054 6.254 -2.056 1.00 0.00 H new ATOM 0 HH TYR A 10 1.796 7.094 -3.970 1.00 0.00 H new ATOM 173 N HIS A 11 -0.001 1.129 0.510 1.00 0.00 N ATOM 174 CA HIS A 11 1.005 1.191 1.610 1.00 0.00 C ATOM 175 C HIS A 11 1.980 -0.031 1.676 1.00 0.00 C ATOM 176 O HIS A 11 3.130 0.163 2.082 1.00 0.00 O ATOM 177 CB HIS A 11 0.288 1.437 2.965 1.00 0.00 C ATOM 178 CG HIS A 11 -0.020 2.912 3.236 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.595 3.657 4.240 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.969 3.696 2.552 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.060 4.851 4.058 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.005 4.974 3.076 1.00 0.00 N ATOM 0 H HIS A 11 -0.963 1.063 0.844 1.00 0.00 H new ATOM 0 HA HIS A 11 1.657 2.035 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.643 0.871 2.982 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.911 1.050 3.772 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.582 3.348 1.734 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.172 5.694 4.692 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.573 5.778 2.808 1.00 0.00 H new ATOM 190 N ILE A 12 1.551 -1.261 1.297 1.00 0.00 N ATOM 191 CA ILE A 12 2.428 -2.477 1.273 1.00 0.00 C ATOM 192 C ILE A 12 3.566 -2.269 0.205 1.00 0.00 C ATOM 193 O ILE A 12 4.740 -2.426 0.551 1.00 0.00 O ATOM 194 CB ILE A 12 1.588 -3.799 1.096 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.605 -4.051 2.283 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.483 -5.054 0.905 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.456 -5.139 2.049 1.00 0.00 C ATOM 0 H ILE A 12 0.593 -1.446 0.999 1.00 0.00 H new ATOM 0 HA ILE A 12 2.920 -2.607 2.237 1.00 0.00 H new ATOM 0 HB ILE A 12 1.007 -3.641 0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.189 -4.321 3.163 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.095 -3.116 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.853 -5.936 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.101 -4.929 0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.124 -5.180 1.777 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.084 -5.231 2.935 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.074 -4.867 1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.037 -6.091 1.853 1.00 0.00 H new ATOM 209 N LEU A 13 3.225 -1.909 -1.056 1.00 0.00 N ATOM 210 CA LEU A 13 4.221 -1.635 -2.131 1.00 0.00 C ATOM 211 C LEU A 13 5.091 -0.362 -1.838 1.00 0.00 C ATOM 212 O LEU A 13 6.299 -0.425 -2.074 1.00 0.00 O ATOM 213 CB LEU A 13 3.524 -1.559 -3.528 1.00 0.00 C ATOM 214 CG LEU A 13 3.201 -2.913 -4.229 1.00 0.00 C ATOM 215 CD1 LEU A 13 2.091 -3.740 -3.547 1.00 0.00 C ATOM 216 CD2 LEU A 13 2.823 -2.681 -5.707 1.00 0.00 C ATOM 0 H LEU A 13 2.257 -1.800 -1.360 1.00 0.00 H new ATOM 0 HA LEU A 13 4.916 -2.474 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.592 -1.006 -3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.160 -0.976 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 13 4.117 -3.498 -4.149 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.933 -4.665 -4.102 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.389 -3.976 -2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.166 -3.164 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.601 -3.637 -6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.945 -2.037 -5.761 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.655 -2.205 -6.225 1.00 0.00 H new ATOM 228 N LYS A 14 4.515 0.750 -1.309 1.00 0.00 N ATOM 229 CA LYS A 14 5.268 1.990 -0.953 1.00 0.00 C ATOM 230 C LYS A 14 6.412 1.784 0.094 1.00 0.00 C ATOM 231 O LYS A 14 7.523 2.276 -0.111 1.00 0.00 O ATOM 232 CB LYS A 14 4.219 3.050 -0.509 1.00 0.00 C ATOM 233 CG LYS A 14 4.764 4.475 -0.249 1.00 0.00 C ATOM 234 CD LYS A 14 3.676 5.547 0.000 1.00 0.00 C ATOM 235 CE LYS A 14 2.749 5.355 1.221 1.00 0.00 C ATOM 236 NZ LYS A 14 3.457 5.449 2.513 1.00 0.00 N ATOM 0 H LYS A 14 3.516 0.815 -1.116 1.00 0.00 H new ATOM 0 HA LYS A 14 5.816 2.334 -1.831 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.447 3.112 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.736 2.695 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.428 4.443 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.367 4.780 -1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.172 6.512 0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.051 5.604 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.960 6.107 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.264 4.381 1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.780 5.312 3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.192 4.715 2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.898 6.387 2.600 1.00 0.00 H new ATOM 249 N HIS A 15 6.128 1.059 1.195 1.00 0.00 N ATOM 250 CA HIS A 15 7.124 0.733 2.258 1.00 0.00 C ATOM 251 C HIS A 15 8.318 -0.155 1.772 1.00 0.00 C ATOM 252 O HIS A 15 9.461 0.117 2.149 1.00 0.00 O ATOM 253 CB HIS A 15 6.362 0.126 3.470 1.00 0.00 C ATOM 254 CG HIS A 15 7.232 -0.148 4.697 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.428 0.751 5.741 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.932 -1.346 4.929 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.252 -0.018 6.529 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.610 -1.278 6.130 1.00 0.00 N ATOM 0 H HIS A 15 5.200 0.678 1.381 1.00 0.00 H new ATOM 0 HA HIS A 15 7.617 1.657 2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.559 0.806 3.755 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.894 -0.807 3.157 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.938 -2.197 4.263 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.618 0.374 7.467 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.206 -1.968 6.588 1.00 0.00 H new