USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00325) USER MOD Single : A 11 HIS : no HE2:sc= 1.11 K(o=1.1,f=-4.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0341 X(o=-0.034,f=-0.16) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -0.0675 (180deg=-0.375) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 8.772 -1.154 0.972 1.00 0.00 N ATOM 93 CA LYS A 7 7.833 -0.942 2.061 1.00 0.00 C ATOM 94 C LYS A 7 6.752 0.061 1.656 1.00 0.00 C ATOM 95 O LYS A 7 5.697 0.151 2.288 1.00 0.00 O ATOM 96 CB LYS A 7 8.590 -0.466 3.312 1.00 0.00 C ATOM 97 CG LYS A 7 7.690 -0.111 4.487 1.00 0.00 C ATOM 98 CD LYS A 7 6.802 -1.270 4.904 1.00 0.00 C ATOM 99 CE LYS A 7 7.616 -2.428 5.427 1.00 0.00 C ATOM 100 NZ LYS A 7 6.780 -3.638 5.636 1.00 0.00 N ATOM 0 HA LYS A 7 7.337 -1.885 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.283 -1.247 3.623 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.189 0.406 3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.305 0.195 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.067 0.743 4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.104 -0.937 5.673 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.206 -1.598 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.417 -2.656 4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.088 -2.145 6.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.374 -4.412 5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.031 -3.427 6.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.349 -3.923 4.733 1.00 0.00 H new ATOM 114 N LYS A 8 6.994 0.793 0.582 1.00 0.00 N ATOM 115 CA LYS A 8 6.060 1.825 0.147 1.00 0.00 C ATOM 116 C LYS A 8 5.205 1.330 -1.018 1.00 0.00 C ATOM 117 O LYS A 8 4.346 2.051 -1.522 1.00 0.00 O ATOM 118 CB LYS A 8 6.822 3.094 -0.253 1.00 0.00 C ATOM 119 CG LYS A 8 7.753 3.614 0.833 1.00 0.00 C ATOM 120 CD LYS A 8 6.964 4.283 1.936 1.00 0.00 C ATOM 121 CE LYS A 8 6.165 5.440 1.377 1.00 0.00 C ATOM 122 NZ LYS A 8 7.022 6.620 1.080 1.00 0.00 N ATOM 0 H LYS A 8 7.823 0.695 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 8 5.397 2.059 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.404 2.890 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.104 3.873 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.336 2.790 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.461 4.323 0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.294 3.561 2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.641 4.640 2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.657 5.123 0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.392 5.724 2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.430 7.400 0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.514 6.919 1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.723 6.366 0.354 1.00 0.00 H new ATOM 136 N ALA A 9 5.436 0.088 -1.421 1.00 0.00 N ATOM 137 CA ALA A 9 4.724 -0.501 -2.546 1.00 0.00 C ATOM 138 C ALA A 9 3.262 -0.750 -2.200 1.00 0.00 C ATOM 139 O ALA A 9 2.365 -0.409 -2.964 1.00 0.00 O ATOM 140 CB ALA A 9 5.394 -1.795 -2.974 1.00 0.00 C ATOM 0 H ALA A 9 6.115 -0.534 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 9 4.758 0.205 -3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.851 -2.225 -3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.423 -1.591 -3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.390 -2.499 -2.142 1.00 0.00 H new ATOM 146 N ALA A 10 3.023 -1.345 -1.041 1.00 0.00 N ATOM 147 CA ALA A 10 1.666 -1.602 -0.588 1.00 0.00 C ATOM 148 C ALA A 10 1.071 -0.355 0.049 1.00 0.00 C ATOM 149 O ALA A 10 -0.145 -0.189 0.099 1.00 0.00 O ATOM 150 CB ALA A 10 1.641 -2.764 0.392 1.00 0.00 C ATOM 0 H ALA A 10 3.751 -1.658 -0.398 1.00 0.00 H new ATOM 0 HA ALA A 10 1.060 -1.869 -1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.617 -2.941 0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.026 -3.660 -0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.262 -2.525 1.255 1.00 0.00 H new ATOM 156 N HIS A 11 1.940 0.533 0.511 1.00 0.00 N ATOM 157 CA HIS A 11 1.501 1.735 1.209 1.00 0.00 C ATOM 158 C HIS A 11 0.993 2.794 0.241 1.00 0.00 C ATOM 159 O HIS A 11 0.258 3.693 0.636 1.00 0.00 O ATOM 160 CB HIS A 11 2.618 2.297 2.085 1.00 0.00 C ATOM 161 CG HIS A 11 2.657 1.660 3.436 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.562 0.682 3.787 1.00 0.00 N ATOM 163 CD2 HIS A 11 1.875 1.853 4.521 1.00 0.00 C ATOM 164 CE1 HIS A 11 3.327 0.296 5.026 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.312 0.993 5.493 1.00 0.00 N ATOM 0 H HIS A 11 2.952 0.445 0.416 1.00 0.00 H new ATOM 0 HA HIS A 11 0.669 1.450 1.853 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.576 2.147 1.588 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.482 3.373 2.197 1.00 0.00 H new ATOM 0 HD1 HIS A 11 4.298 0.314 3.184 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.058 2.554 4.606 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.874 -0.463 5.566 1.00 0.00 H new ATOM 174 N VAL A 12 1.373 2.686 -1.027 1.00 0.00 N ATOM 175 CA VAL A 12 0.858 3.594 -2.046 1.00 0.00 C ATOM 176 C VAL A 12 -0.611 3.276 -2.304 1.00 0.00 C ATOM 177 O VAL A 12 -1.383 4.114 -2.776 1.00 0.00 O ATOM 178 CB VAL A 12 1.662 3.493 -3.364 1.00 0.00 C ATOM 179 CG1 VAL A 12 1.303 2.236 -4.146 1.00 0.00 C ATOM 180 CG2 VAL A 12 1.468 4.738 -4.220 1.00 0.00 C ATOM 0 H VAL A 12 2.030 1.986 -1.372 1.00 0.00 H new ATOM 0 HA VAL A 12 0.961 4.615 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 12 2.717 3.424 -3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.888 2.200 -5.065 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.523 1.356 -3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.241 2.251 -4.392 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.044 4.640 -5.140 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.412 4.851 -4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.809 5.615 -3.670 1.00 0.00 H new ATOM 190 N GLY A 13 -0.989 2.056 -1.940 1.00 0.00 N ATOM 191 CA GLY A 13 -2.349 1.595 -2.130 1.00 0.00 C ATOM 192 C GLY A 13 -3.339 2.257 -1.188 1.00 0.00 C ATOM 193 O GLY A 13 -4.543 2.024 -1.292 1.00 0.00 O ATOM 0 H GLY A 13 -0.367 1.371 -1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.651 1.788 -3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.384 0.515 -1.984 1.00 0.00 H new ATOM 197 N LYS A 14 -2.844 3.088 -0.268 1.00 0.00 N ATOM 198 CA LYS A 14 -3.718 3.826 0.638 1.00 0.00 C ATOM 199 C LYS A 14 -4.595 4.799 -0.142 1.00 0.00 C ATOM 200 O LYS A 14 -5.611 5.274 0.363 1.00 0.00 O ATOM 201 CB LYS A 14 -2.896 4.564 1.713 1.00 0.00 C ATOM 202 CG LYS A 14 -1.987 5.686 1.198 1.00 0.00 C ATOM 203 CD LYS A 14 -2.762 6.944 0.819 1.00 0.00 C ATOM 204 CE LYS A 14 -3.472 7.560 2.017 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.302 8.729 1.622 1.00 0.00 N ATOM 0 H LYS A 14 -1.848 3.264 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.368 3.113 1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.585 4.986 2.445 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.280 3.834 2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.253 5.934 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.433 5.330 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.078 7.675 0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.495 6.700 0.049 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.103 6.809 2.492 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.735 7.871 2.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.770 9.122 2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.695 9.456 1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.022 8.427 0.935 1.00 0.00 H new ATOM 219 N HIS A 15 -4.172 5.101 -1.373 1.00 0.00 N ATOM 220 CA HIS A 15 -4.903 6.015 -2.243 1.00 0.00 C ATOM 221 C HIS A 15 -6.331 5.550 -2.431 1.00 0.00 C ATOM 222 O HIS A 15 -7.249 6.362 -2.487 1.00 0.00 O ATOM 223 CB HIS A 15 -4.229 6.132 -3.608 1.00 0.00 C ATOM 224 CG HIS A 15 -2.998 6.989 -3.609 1.00 0.00 C ATOM 225 ND1 HIS A 15 -1.843 6.650 -4.277 1.00 0.00 N ATOM 226 CD2 HIS A 15 -2.754 8.192 -3.035 1.00 0.00 C ATOM 227 CE1 HIS A 15 -0.944 7.601 -4.111 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.471 8.551 -3.363 1.00 0.00 N ATOM 0 H HIS A 15 -3.321 4.721 -1.788 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.902 6.993 -1.762 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.965 5.134 -3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.945 6.541 -4.321 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.443 8.763 -2.430 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.056 7.602 -4.519 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.002 9.410 -3.076 1.00 0.00 H new ATOM 237 N VAL A 16 -6.502 4.238 -2.523 1.00 0.00 N ATOM 238 CA VAL A 16 -7.818 3.647 -2.672 1.00 0.00 C ATOM 239 C VAL A 16 -8.714 4.069 -1.524 1.00 0.00 C ATOM 240 O VAL A 16 -9.684 4.796 -1.738 1.00 0.00 O ATOM 241 CB VAL A 16 -7.737 2.108 -2.738 1.00 0.00 C ATOM 242 CG1 VAL A 16 -9.105 1.505 -3.012 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.741 1.667 -3.800 1.00 0.00 C ATOM 0 H VAL A 16 -5.738 3.562 -2.496 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.242 4.005 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.392 1.747 -1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.022 0.419 -3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.793 1.786 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.483 1.877 -3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.699 0.578 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.055 2.045 -4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.754 2.061 -3.559 1.00 0.00 H new ATOM 253 N GLY A 17 -8.383 3.631 -0.313 1.00 0.00 N ATOM 254 CA GLY A 17 -9.218 3.918 0.847 1.00 0.00 C ATOM 255 C GLY A 17 -10.674 3.509 0.657 1.00 0.00 C ATOM 256 O GLY A 17 -11.534 3.879 1.457 1.00 0.00 O ATOM 0 H GLY A 17 -7.549 3.080 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.812 3.399 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.173 4.985 1.064 1.00 0.00 H new ATOM 260 N LYS A 18 -10.935 2.758 -0.416 1.00 0.00 N ATOM 261 CA LYS A 18 -12.277 2.302 -0.766 1.00 0.00 C ATOM 262 C LYS A 18 -13.158 3.490 -1.141 1.00 0.00 C ATOM 263 O LYS A 18 -13.810 4.092 -0.286 1.00 0.00 O ATOM 264 CB LYS A 18 -12.923 1.506 0.377 1.00 0.00 C ATOM 265 CG LYS A 18 -12.091 0.338 0.882 1.00 0.00 C ATOM 266 CD LYS A 18 -11.721 -0.626 -0.235 1.00 0.00 C ATOM 267 CE LYS A 18 -10.957 -1.824 0.302 1.00 0.00 C ATOM 268 NZ LYS A 18 -9.772 -1.413 1.099 1.00 0.00 N ATOM 0 H LYS A 18 -10.215 2.449 -1.069 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.185 1.636 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.118 2.183 1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.888 1.129 0.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.182 0.716 1.350 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.647 -0.196 1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.625 -0.965 -0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.115 -0.109 -0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.619 -2.429 0.921 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.636 -2.452 -0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.159 -2.238 1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.241 -0.684 0.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.085 -1.029 2.014 1.00 0.00 H new ATOM 282 N ALA A 19 -13.150 3.821 -2.430 1.00 0.00 N ATOM 283 CA ALA A 19 -13.892 4.963 -2.968 1.00 0.00 C ATOM 284 C ALA A 19 -13.353 6.293 -2.436 1.00 0.00 C ATOM 285 O ALA A 19 -13.969 7.344 -2.619 1.00 0.00 O ATOM 286 CB ALA A 19 -15.386 4.827 -2.685 1.00 0.00 C ATOM 0 H ALA A 19 -12.627 3.303 -3.136 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.748 4.963 -4.048 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.914 5.688 -3.095 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -15.763 3.916 -3.149 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -15.550 4.780 -1.608 1.00 0.00 H new ATOM 292 N ALA A 20 -12.191 6.257 -1.797 1.00 0.00 N ATOM 293 CA ALA A 20 -11.565 7.469 -1.299 1.00 0.00 C ATOM 294 C ALA A 20 -10.649 8.046 -2.363 1.00 0.00 C ATOM 295 O ALA A 20 -10.391 9.251 -2.398 1.00 0.00 O ATOM 296 CB ALA A 20 -10.800 7.189 -0.024 1.00 0.00 C ATOM 0 H ALA A 20 -11.666 5.402 -1.613 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.340 8.200 -1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.338 8.110 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.484 6.808 0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.026 6.447 -0.220 1.00 0.00 H new ATOM 302 N LEU A 21 -10.183 7.174 -3.249 1.00 0.00 N ATOM 303 CA LEU A 21 -9.399 7.595 -4.402 1.00 0.00 C ATOM 304 C LEU A 21 -10.272 8.403 -5.349 1.00 0.00 C ATOM 305 O LEU A 21 -9.784 9.075 -6.250 1.00 0.00 O ATOM 306 CB LEU A 21 -8.807 6.382 -5.140 1.00 0.00 C ATOM 307 CG LEU A 21 -9.799 5.517 -5.932 1.00 0.00 C ATOM 308 CD1 LEU A 21 -9.051 4.593 -6.880 1.00 0.00 C ATOM 309 CD2 LEU A 21 -10.681 4.698 -4.998 1.00 0.00 C ATOM 0 H LEU A 21 -10.336 6.167 -3.190 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.574 8.214 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.041 6.740 -5.827 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.307 5.747 -4.409 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.439 6.184 -6.510 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.766 3.985 -7.435 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.461 5.188 -7.578 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.389 3.943 -6.308 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.373 4.096 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.057 4.043 -4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.245 5.368 -4.349 1.00 0.00 H new