USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.395 X(o=-0.4,f=-0.44) USER MOD Single : A 13 SER OG : rot -48:sc= 0.0239 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 7.779 -2.437 -1.935 1.00 0.00 N ATOM 72 CA LEU A 4 6.541 -1.666 -2.243 1.00 0.00 C ATOM 73 C LEU A 4 5.410 -2.088 -1.304 1.00 0.00 C ATOM 74 O LEU A 4 4.252 -1.807 -1.546 1.00 0.00 O ATOM 75 CB LEU A 4 6.205 -2.021 -3.688 1.00 0.00 C ATOM 76 CG LEU A 4 5.988 -3.525 -3.782 1.00 0.00 C ATOM 77 CD1 LEU A 4 4.504 -3.814 -4.013 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.809 -4.093 -4.943 1.00 0.00 C ATOM 0 HA LEU A 4 6.676 -0.593 -2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.310 -1.489 -4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.014 -1.714 -4.351 1.00 0.00 H new ATOM 0 HG LEU A 4 6.308 -3.995 -2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.349 -4.891 -4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.922 -3.415 -3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.182 -3.342 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.651 -5.170 -5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.494 -3.624 -5.875 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.867 -3.891 -4.774 1.00 0.00 H new ATOM 90 N PHE A 5 5.736 -2.765 -0.239 1.00 0.00 N ATOM 91 CA PHE A 5 4.685 -3.212 0.713 1.00 0.00 C ATOM 92 C PHE A 5 3.889 -2.013 1.230 1.00 0.00 C ATOM 93 O PHE A 5 2.734 -2.125 1.590 1.00 0.00 O ATOM 94 CB PHE A 5 5.460 -3.917 1.836 1.00 0.00 C ATOM 95 CG PHE A 5 5.752 -2.958 2.972 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.868 -2.114 2.909 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.903 -2.914 4.084 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.133 -1.226 3.960 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.169 -2.027 5.134 1.00 0.00 C ATOM 100 CZ PHE A 5 6.284 -1.183 5.072 1.00 0.00 C ATOM 0 H PHE A 5 6.689 -3.028 0.013 1.00 0.00 H new ATOM 0 HA PHE A 5 3.951 -3.877 0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.882 -4.763 2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.394 -4.318 1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.524 -2.148 2.051 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.042 -3.565 4.132 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.993 -0.574 3.912 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.514 -1.994 5.992 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.489 -0.499 5.882 1.00 0.00 H new ATOM 110 N LYS A 6 4.502 -0.869 1.260 1.00 0.00 N ATOM 111 CA LYS A 6 3.789 0.347 1.744 1.00 0.00 C ATOM 112 C LYS A 6 2.894 0.900 0.633 1.00 0.00 C ATOM 113 O LYS A 6 2.189 1.872 0.814 1.00 0.00 O ATOM 114 CB LYS A 6 4.889 1.346 2.110 1.00 0.00 C ATOM 115 CG LYS A 6 5.653 1.761 0.852 1.00 0.00 C ATOM 116 CD LYS A 6 6.786 2.713 1.241 1.00 0.00 C ATOM 117 CE LYS A 6 7.821 2.764 0.117 1.00 0.00 C ATOM 118 NZ LYS A 6 8.466 4.101 0.249 1.00 0.00 N ATOM 0 H LYS A 6 5.468 -0.719 0.970 1.00 0.00 H new ATOM 0 HA LYS A 6 3.145 0.138 2.598 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.452 2.223 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.573 0.899 2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.057 0.881 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.979 2.248 0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.388 3.710 1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.255 2.378 2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.552 1.961 0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.350 2.647 -0.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.190 4.212 -0.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.747 4.845 0.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.912 4.181 1.185 1.00 0.00 H new ATOM 132 N LYS A 7 2.907 0.272 -0.511 1.00 0.00 N ATOM 133 CA LYS A 7 2.046 0.743 -1.633 1.00 0.00 C ATOM 134 C LYS A 7 0.810 -0.149 -1.727 1.00 0.00 C ATOM 135 O LYS A 7 -0.188 0.205 -2.324 1.00 0.00 O ATOM 136 CB LYS A 7 2.914 0.605 -2.886 1.00 0.00 C ATOM 137 CG LYS A 7 2.589 1.738 -3.862 1.00 0.00 C ATOM 138 CD LYS A 7 3.355 1.521 -5.170 1.00 0.00 C ATOM 139 CE LYS A 7 2.398 0.994 -6.243 1.00 0.00 C ATOM 140 NZ LYS A 7 3.273 0.578 -7.379 1.00 0.00 N ATOM 0 H LYS A 7 3.477 -0.548 -0.717 1.00 0.00 H new ATOM 0 HA LYS A 7 1.699 1.768 -1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.969 0.636 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.735 -0.360 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.517 1.768 -4.057 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.861 2.699 -3.424 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.806 2.457 -5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.168 0.812 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.812 0.154 -5.870 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.691 1.764 -6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.685 0.206 -8.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.814 1.399 -7.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.931 -0.161 -7.058 1.00 0.00 H new ATOM 154 N ILE A 8 0.877 -1.301 -1.126 1.00 0.00 N ATOM 155 CA ILE A 8 -0.281 -2.239 -1.150 1.00 0.00 C ATOM 156 C ILE A 8 -1.246 -1.900 -0.019 1.00 0.00 C ATOM 157 O ILE A 8 -2.450 -1.954 -0.166 1.00 0.00 O ATOM 158 CB ILE A 8 0.329 -3.624 -0.932 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.458 -3.850 -1.939 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.747 -4.696 -1.122 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.350 -4.996 -1.456 1.00 0.00 C ATOM 0 H ILE A 8 1.692 -1.638 -0.613 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.843 -2.183 -2.082 1.00 0.00 H new ATOM 0 HB ILE A 8 0.727 -3.687 0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.044 -4.086 -2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.047 -2.940 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.310 -5.682 -0.966 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.550 -4.537 -0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.149 -4.633 -2.133 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.155 -5.158 -2.173 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.775 -4.742 -0.485 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.756 -5.906 -1.366 1.00 0.00 H new ATOM 173 N LYS A 9 -0.710 -1.561 1.111 1.00 0.00 N ATOM 174 CA LYS A 9 -1.564 -1.220 2.286 1.00 0.00 C ATOM 175 C LYS A 9 -2.504 -0.064 1.955 1.00 0.00 C ATOM 176 O LYS A 9 -3.580 0.053 2.510 1.00 0.00 O ATOM 177 CB LYS A 9 -0.585 -0.827 3.398 1.00 0.00 C ATOM 178 CG LYS A 9 0.343 0.291 2.911 1.00 0.00 C ATOM 179 CD LYS A 9 -0.410 1.622 2.914 1.00 0.00 C ATOM 180 CE LYS A 9 0.328 2.627 3.801 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.502 2.724 5.034 1.00 0.00 N ATOM 0 H LYS A 9 0.294 -1.503 1.279 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.198 -2.056 2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.136 -0.495 4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.004 -1.694 3.698 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.219 0.356 3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.702 0.067 1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.490 2.008 1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.426 1.476 3.280 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.338 2.287 4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.421 3.595 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.063 3.396 5.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.456 3.056 4.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.567 1.788 5.483 1.00 0.00 H new ATOM 195 N PHE A 10 -2.112 0.786 1.057 1.00 0.00 N ATOM 196 CA PHE A 10 -2.991 1.936 0.688 1.00 0.00 C ATOM 197 C PHE A 10 -3.907 1.534 -0.456 1.00 0.00 C ATOM 198 O PHE A 10 -5.063 1.904 -0.511 1.00 0.00 O ATOM 199 CB PHE A 10 -2.047 3.059 0.256 1.00 0.00 C ATOM 200 CG PHE A 10 -2.864 4.234 -0.230 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.543 5.040 0.692 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.943 4.517 -1.598 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.300 6.129 0.245 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.702 5.606 -2.045 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.379 6.412 -1.123 1.00 0.00 C ATOM 0 H PHE A 10 -1.223 0.740 0.559 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.625 2.252 1.517 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.415 3.361 1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.384 2.709 -0.535 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.483 4.821 1.748 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.419 3.896 -2.309 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.823 6.751 0.956 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.765 5.824 -3.101 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.963 7.253 -1.467 1.00 0.00 H new ATOM 215 N LEU A 11 -3.398 0.760 -1.358 1.00 0.00 N ATOM 216 CA LEU A 11 -4.230 0.299 -2.504 1.00 0.00 C ATOM 217 C LEU A 11 -5.197 -0.782 -2.022 1.00 0.00 C ATOM 218 O LEU A 11 -6.039 -1.256 -2.758 1.00 0.00 O ATOM 219 CB LEU A 11 -3.241 -0.277 -3.516 1.00 0.00 C ATOM 220 CG LEU A 11 -2.782 0.827 -4.468 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.531 0.365 -5.215 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.896 1.127 -5.474 1.00 0.00 C ATOM 0 H LEU A 11 -2.436 0.421 -1.357 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.824 1.102 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.383 -0.705 -2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.709 -1.085 -4.078 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.554 1.728 -3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.202 1.151 -5.895 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.738 0.149 -4.499 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.759 -0.535 -5.785 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.570 1.914 -6.154 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.123 0.226 -6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.789 1.454 -4.941 1.00 0.00 H new ATOM 234 N HIS A 12 -5.075 -1.171 -0.783 1.00 0.00 N ATOM 235 CA HIS A 12 -5.971 -2.216 -0.230 1.00 0.00 C ATOM 236 C HIS A 12 -7.037 -1.568 0.646 1.00 0.00 C ATOM 237 O HIS A 12 -8.148 -2.047 0.763 1.00 0.00 O ATOM 238 CB HIS A 12 -5.047 -3.094 0.609 1.00 0.00 C ATOM 239 CG HIS A 12 -4.584 -4.264 -0.212 1.00 0.00 C ATOM 240 ND1 HIS A 12 -3.972 -5.370 0.354 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.634 -4.511 -1.560 1.00 0.00 C ATOM 242 CE1 HIS A 12 -3.681 -6.225 -0.643 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.063 -5.750 -1.831 1.00 0.00 N ATOM 0 H HIS A 12 -4.386 -0.804 -0.127 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.494 -2.784 -1.000 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.190 -2.515 0.951 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.570 -3.445 1.498 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.053 -3.844 -2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.197 -7.180 -0.500 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.959 -6.199 -2.741 1.00 0.00 H new ATOM 251 N SER A 13 -6.692 -0.481 1.261 1.00 0.00 N ATOM 252 CA SER A 13 -7.662 0.228 2.144 1.00 0.00 C ATOM 253 C SER A 13 -8.536 1.179 1.327 1.00 0.00 C ATOM 254 O SER A 13 -9.595 1.591 1.756 1.00 0.00 O ATOM 255 CB SER A 13 -6.799 1.009 3.133 1.00 0.00 C ATOM 256 OG SER A 13 -6.323 2.193 2.505 1.00 0.00 O ATOM 0 H SER A 13 -5.773 -0.045 1.193 1.00 0.00 H new ATOM 0 HA SER A 13 -8.338 -0.463 2.647 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.380 1.262 4.020 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.960 0.397 3.465 1.00 0.00 H new ATOM 0 HG SER A 13 -5.958 1.971 1.623 1.00 0.00 H new ATOM 262 N ALA A 14 -8.099 1.528 0.154 1.00 0.00 N ATOM 263 CA ALA A 14 -8.903 2.454 -0.695 1.00 0.00 C ATOM 264 C ALA A 14 -9.974 1.677 -1.450 1.00 0.00 C ATOM 265 O ALA A 14 -11.088 2.130 -1.626 1.00 0.00 O ATOM 266 CB ALA A 14 -7.903 3.078 -1.668 1.00 0.00 C ATOM 0 H ALA A 14 -7.220 1.214 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.417 3.212 -0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.422 3.773 -2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.136 3.613 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.436 2.293 -2.263 1.00 0.00 H new