USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.0581 (180deg=-0.296) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.8) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 22.346 -3.970 4.719 1.00 13.72 N ATOM 19 CA LYS A 2 21.323 -2.944 4.552 1.00 13.19 C ATOM 20 C LYS A 2 21.624 -2.067 3.340 1.00 12.05 C ATOM 21 O LYS A 2 22.362 -1.085 3.441 1.00 11.96 O ATOM 22 CB LYS A 2 21.229 -2.078 5.809 1.00 13.87 C ATOM 23 CG LYS A 2 20.823 -2.847 7.056 1.00 14.32 C ATOM 24 CD LYS A 2 20.762 -1.938 8.272 1.00 15.08 C ATOM 25 CE LYS A 2 20.385 -2.706 9.529 1.00 15.61 C ATOM 26 NZ LYS A 2 20.328 -1.821 10.722 1.00 16.09 N ATOM 0 HA LYS A 2 20.368 -3.443 4.390 1.00 13.19 H new ATOM 0 HB2 LYS A 2 22.194 -1.603 5.985 1.00 13.87 H new ATOM 0 HB3 LYS A 2 20.508 -1.279 5.635 1.00 13.87 H new ATOM 0 HG2 LYS A 2 19.850 -3.312 6.898 1.00 14.32 H new ATOM 0 HG3 LYS A 2 21.535 -3.652 7.237 1.00 14.32 H new ATOM 0 HD2 LYS A 2 21.729 -1.457 8.416 1.00 15.08 H new ATOM 0 HD3 LYS A 2 20.034 -1.145 8.098 1.00 15.08 H new ATOM 0 HE2 LYS A 2 19.416 -3.185 9.385 1.00 15.61 H new ATOM 0 HE3 LYS A 2 21.111 -3.501 9.701 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 20.068 -2.382 11.558 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 21.259 -1.383 10.874 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 19.617 -1.078 10.569 1.00 16.09 H new ATOM 40 N LEU A 3 21.056 -2.433 2.196 1.00 11.32 N ATOM 41 CA LEU A 3 21.263 -1.681 0.967 1.00 10.29 C ATOM 42 C LEU A 3 20.061 -0.803 0.652 1.00 9.21 C ATOM 43 O LEU A 3 19.775 -0.510 -0.510 1.00 9.00 O ATOM 44 CB LEU A 3 21.547 -2.628 -0.203 1.00 10.27 C ATOM 45 CG LEU A 3 22.974 -3.184 -0.275 1.00 10.39 C ATOM 46 CD1 LEU A 3 23.991 -2.054 -0.364 1.00 10.65 C ATOM 47 CD2 LEU A 3 23.266 -4.073 0.925 1.00 10.84 C ATOM 0 H LEU A 3 20.449 -3.246 2.096 1.00 11.32 H new ATOM 0 HA LEU A 3 22.128 -1.035 1.114 1.00 10.29 H new ATOM 0 HB2 LEU A 3 20.852 -3.466 -0.145 1.00 10.27 H new ATOM 0 HB3 LEU A 3 21.334 -2.101 -1.133 1.00 10.27 H new ATOM 0 HG LEU A 3 23.057 -3.789 -1.178 1.00 10.39 H new ATOM 0 HD11 LEU A 3 24.996 -2.472 -0.414 1.00 10.65 H new ATOM 0 HD12 LEU A 3 23.799 -1.462 -1.259 1.00 10.65 H new ATOM 0 HD13 LEU A 3 23.906 -1.418 0.517 1.00 10.65 H new ATOM 0 HD21 LEU A 3 24.284 -4.457 0.854 1.00 10.84 H new ATOM 0 HD22 LEU A 3 23.160 -3.493 1.842 1.00 10.84 H new ATOM 0 HD23 LEU A 3 22.564 -4.907 0.940 1.00 10.84 H new ATOM 59 N LYS A 4 19.370 -0.378 1.699 1.00 8.75 N ATOM 60 CA LYS A 4 18.196 0.476 1.552 1.00 7.88 C ATOM 61 C LYS A 4 18.602 1.942 1.470 1.00 6.56 C ATOM 62 O LYS A 4 19.440 2.407 2.245 1.00 6.12 O ATOM 63 CB LYS A 4 17.236 0.261 2.725 1.00 8.37 C ATOM 64 CG LYS A 4 16.763 -1.178 2.873 1.00 9.77 C ATOM 65 CD LYS A 4 15.993 -1.638 1.646 1.00 10.39 C ATOM 66 CE LYS A 4 15.565 -3.092 1.770 1.00 11.36 C ATOM 67 NZ LYS A 4 14.774 -3.338 3.006 1.00 12.01 N ATOM 0 H LYS A 4 19.602 -0.611 2.665 1.00 8.75 H new ATOM 0 HA LYS A 4 17.690 0.206 0.625 1.00 7.88 H new ATOM 0 HB2 LYS A 4 17.729 0.569 3.647 1.00 8.37 H new ATOM 0 HB3 LYS A 4 16.368 0.908 2.596 1.00 8.37 H new ATOM 0 HG2 LYS A 4 17.622 -1.830 3.031 1.00 9.77 H new ATOM 0 HG3 LYS A 4 16.130 -1.265 3.756 1.00 9.77 H new ATOM 0 HD2 LYS A 4 15.113 -1.009 1.510 1.00 10.39 H new ATOM 0 HD3 LYS A 4 16.613 -1.515 0.758 1.00 10.39 H new ATOM 0 HE2 LYS A 4 14.972 -3.371 0.899 1.00 11.36 H new ATOM 0 HE3 LYS A 4 16.448 -3.731 1.772 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 14.319 -4.271 2.947 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 15.404 -3.311 3.833 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 14.045 -2.603 3.103 1.00 12.01 H new ATOM 81 N GLN A 5 18.005 2.665 0.525 1.00 6.18 N ATOM 82 CA GLN A 5 18.304 4.081 0.331 1.00 5.10 C ATOM 83 C GLN A 5 19.784 4.289 0.022 1.00 4.85 C ATOM 84 O GLN A 5 20.572 3.343 0.038 1.00 5.41 O ATOM 85 CB GLN A 5 17.913 4.886 1.573 1.00 5.37 C ATOM 86 CG GLN A 5 16.429 4.814 1.903 1.00 6.31 C ATOM 87 CD GLN A 5 16.028 5.738 3.039 1.00 6.77 C ATOM 88 OE1 GLN A 5 16.935 5.954 3.987 1.00 6.74 O flip ATOM 89 NE2 GLN A 5 14.909 6.248 3.069 1.00 7.51 N flip ATOM 0 H GLN A 5 17.309 2.291 -0.120 1.00 6.18 H new ATOM 0 HA GLN A 5 17.720 4.434 -0.519 1.00 5.10 H new ATOM 0 HB2 GLN A 5 18.485 4.522 2.427 1.00 5.37 H new ATOM 0 HB3 GLN A 5 18.193 5.929 1.423 1.00 5.37 H new ATOM 0 HG2 GLN A 5 15.852 5.069 1.014 1.00 6.31 H new ATOM 0 HG3 GLN A 5 16.171 3.789 2.168 1.00 6.31 H new ATOM 0 HE21 GLN A 5 14.241 6.057 2.322 1.00 7.51 H new ATOM 0 HE22 GLN A 5 14.649 6.862 3.841 1.00 7.51 H new ATOM 98 N ASP A 6 20.154 5.532 -0.262 1.00 4.37 N ATOM 99 CA ASP A 6 21.539 5.863 -0.570 1.00 4.44 C ATOM 100 C ASP A 6 21.732 7.376 -0.613 1.00 3.95 C ATOM 101 O ASP A 6 20.924 8.127 -0.067 1.00 4.03 O ATOM 102 CB ASP A 6 21.948 5.239 -1.909 1.00 5.16 C ATOM 103 CG ASP A 6 23.440 4.985 -1.999 1.00 6.02 C ATOM 104 OD1 ASP A 6 23.928 4.056 -1.319 1.00 6.42 O ATOM 105 OD2 ASP A 6 24.124 5.716 -2.747 1.00 6.55 O ATOM 0 H ASP A 6 19.515 6.326 -0.285 1.00 4.37 H new ATOM 0 HA ASP A 6 22.174 5.456 0.217 1.00 4.44 H new ATOM 0 HB2 ASP A 6 21.414 4.299 -2.046 1.00 5.16 H new ATOM 0 HB3 ASP A 6 21.645 5.899 -2.722 1.00 5.16 H new ATOM 110 N ILE A 7 22.809 7.815 -1.253 1.00 4.03 N ATOM 111 CA ILE A 7 23.109 9.229 -1.363 1.00 4.18 C ATOM 112 C ILE A 7 23.170 9.664 -2.824 1.00 4.03 C ATOM 113 O ILE A 7 23.034 10.844 -3.141 1.00 4.59 O ATOM 114 CB ILE A 7 24.452 9.551 -0.685 1.00 5.06 C ATOM 115 CG1 ILE A 7 24.700 11.056 -0.694 1.00 5.77 C ATOM 116 CG2 ILE A 7 25.587 8.809 -1.377 1.00 5.52 C ATOM 117 CD1 ILE A 7 25.903 11.483 0.121 1.00 6.57 C ATOM 0 H ILE A 7 23.490 7.205 -1.705 1.00 4.03 H new ATOM 0 HA ILE A 7 22.309 9.774 -0.863 1.00 4.18 H new ATOM 0 HB ILE A 7 24.411 9.217 0.352 1.00 5.06 H new ATOM 0 HG12 ILE A 7 24.835 11.386 -1.724 1.00 5.77 H new ATOM 0 HG13 ILE A 7 23.815 11.563 -0.310 1.00 5.77 H new ATOM 0 HG21 ILE A 7 26.530 9.047 -0.886 1.00 5.52 H new ATOM 0 HG22 ILE A 7 25.409 7.735 -1.319 1.00 5.52 H new ATOM 0 HG23 ILE A 7 25.636 9.112 -2.423 1.00 5.52 H new ATOM 0 HD11 ILE A 7 26.014 12.566 0.066 1.00 6.57 H new ATOM 0 HD12 ILE A 7 25.763 11.185 1.160 1.00 6.57 H new ATOM 0 HD13 ILE A 7 26.799 11.006 -0.276 1.00 6.57 H new ATOM 129 N LEU A 8 23.366 8.693 -3.708 1.00 3.78 N ATOM 130 CA LEU A 8 23.456 8.972 -5.136 1.00 4.24 C ATOM 131 C LEU A 8 22.423 8.175 -5.925 1.00 4.15 C ATOM 132 O LEU A 8 22.225 8.411 -7.116 1.00 4.91 O ATOM 133 CB LEU A 8 24.862 8.654 -5.648 1.00 5.10 C ATOM 134 CG LEU A 8 25.251 9.363 -6.944 1.00 6.03 C ATOM 135 CD1 LEU A 8 25.240 10.869 -6.744 1.00 6.66 C ATOM 136 CD2 LEU A 8 26.620 8.896 -7.418 1.00 6.63 C ATOM 0 H LEU A 8 23.465 7.708 -3.462 1.00 3.78 H new ATOM 0 HA LEU A 8 23.249 10.032 -5.282 1.00 4.24 H new ATOM 0 HB2 LEU A 8 25.583 8.920 -4.875 1.00 5.10 H new ATOM 0 HB3 LEU A 8 24.942 7.578 -5.802 1.00 5.10 H new ATOM 0 HG LEU A 8 24.519 9.110 -7.711 1.00 6.03 H new ATOM 0 HD11 LEU A 8 25.519 11.362 -7.675 1.00 6.66 H new ATOM 0 HD12 LEU A 8 24.241 11.190 -6.449 1.00 6.66 H new ATOM 0 HD13 LEU A 8 25.952 11.138 -5.964 1.00 6.66 H new ATOM 0 HD21 LEU A 8 26.880 9.412 -8.342 1.00 6.63 H new ATOM 0 HD22 LEU A 8 27.365 9.120 -6.655 1.00 6.63 H new ATOM 0 HD23 LEU A 8 26.596 7.821 -7.597 1.00 6.63 H new ATOM 148 N ASN A 9 21.768 7.233 -5.257 1.00 3.64 N ATOM 149 CA ASN A 9 20.754 6.406 -5.902 1.00 4.09 C ATOM 150 C ASN A 9 19.552 6.209 -4.988 1.00 3.65 C ATOM 151 O ASN A 9 18.742 5.306 -5.200 1.00 4.39 O ATOM 152 CB ASN A 9 21.338 5.048 -6.295 1.00 4.82 C ATOM 153 CG ASN A 9 21.874 4.279 -5.105 1.00 5.28 C ATOM 154 OD1 ASN A 9 23.061 4.350 -4.791 1.00 5.88 O ATOM 155 ND2 ASN A 9 20.997 3.536 -4.436 1.00 5.40 N ATOM 0 H ASN A 9 21.920 7.023 -4.271 1.00 3.64 H new ATOM 0 HA ASN A 9 20.424 6.923 -6.803 1.00 4.09 H new ATOM 0 HB2 ASN A 9 20.569 4.455 -6.790 1.00 4.82 H new ATOM 0 HB3 ASN A 9 22.140 5.197 -7.018 1.00 4.82 H new ATOM 0 HD21 ASN A 9 21.300 2.995 -3.626 1.00 5.40 H new ATOM 0 HD22 ASN A 9 20.022 3.507 -4.733 1.00 5.40 H new ATOM 162 N LEU A 10 19.443 7.059 -3.968 1.00 2.89 N ATOM 163 CA LEU A 10 18.337 6.990 -3.019 1.00 3.16 C ATOM 164 C LEU A 10 16.993 6.971 -3.741 1.00 3.00 C ATOM 165 O LEU A 10 16.436 8.017 -4.074 1.00 3.34 O ATOM 166 CB LEU A 10 18.392 8.168 -2.044 1.00 4.00 C ATOM 167 CG LEU A 10 18.494 9.550 -2.697 1.00 4.95 C ATOM 168 CD1 LEU A 10 17.435 10.485 -2.136 1.00 5.53 C ATOM 169 CD2 LEU A 10 19.885 10.133 -2.491 1.00 5.82 C ATOM 0 H LEU A 10 20.111 7.806 -3.779 1.00 2.89 H new ATOM 0 HA LEU A 10 18.437 6.061 -2.457 1.00 3.16 H new ATOM 0 HB2 LEU A 10 17.499 8.144 -1.419 1.00 4.00 H new ATOM 0 HB3 LEU A 10 19.248 8.032 -1.383 1.00 4.00 H new ATOM 0 HG LEU A 10 18.321 9.440 -3.767 1.00 4.95 H new ATOM 0 HD11 LEU A 10 17.523 11.462 -2.612 1.00 5.53 H new ATOM 0 HD12 LEU A 10 16.445 10.073 -2.333 1.00 5.53 H new ATOM 0 HD13 LEU A 10 17.576 10.591 -1.060 1.00 5.53 H new ATOM 0 HD21 LEU A 10 19.941 11.115 -2.961 1.00 5.82 H new ATOM 0 HD22 LEU A 10 20.085 10.229 -1.424 1.00 5.82 H new ATOM 0 HD23 LEU A 10 20.627 9.473 -2.941 1.00 5.82 H new ATOM 181 N ARG A 11 16.484 5.773 -3.985 1.00 3.22 N ATOM 182 CA ARG A 11 15.204 5.609 -4.665 1.00 3.83 C ATOM 183 C ARG A 11 14.057 6.123 -3.798 1.00 3.89 C ATOM 184 O ARG A 11 12.937 6.294 -4.279 1.00 4.53 O ATOM 185 CB ARG A 11 14.973 4.138 -5.019 1.00 4.72 C ATOM 186 CG ARG A 11 16.026 3.561 -5.950 1.00 5.10 C ATOM 187 CD ARG A 11 15.712 2.122 -6.322 1.00 6.23 C ATOM 188 NE ARG A 11 16.718 1.559 -7.220 1.00 6.90 N ATOM 189 CZ ARG A 11 16.707 0.299 -7.646 1.00 7.99 C ATOM 190 NH1 ARG A 11 15.746 -0.529 -7.255 1.00 8.52 N ATOM 191 NH2 ARG A 11 17.655 -0.134 -8.464 1.00 8.73 N ATOM 0 H ARG A 11 16.937 4.898 -3.723 1.00 3.22 H new ATOM 0 HA ARG A 11 15.232 6.195 -5.584 1.00 3.83 H new ATOM 0 HB2 ARG A 11 14.952 3.551 -4.101 1.00 4.72 H new ATOM 0 HB3 ARG A 11 13.993 4.035 -5.485 1.00 4.72 H new ATOM 0 HG2 ARG A 11 16.085 4.167 -6.854 1.00 5.10 H new ATOM 0 HG3 ARG A 11 17.003 3.609 -5.470 1.00 5.10 H new ATOM 0 HD2 ARG A 11 15.654 1.517 -5.417 1.00 6.23 H new ATOM 0 HD3 ARG A 11 14.733 2.076 -6.799 1.00 6.23 H new ATOM 0 HE ARG A 11 17.472 2.167 -7.539 1.00 6.90 H new ATOM 0 HH11 ARG A 11 15.013 -0.200 -6.626 1.00 8.52 H new ATOM 0 HH12 ARG A 11 15.740 -1.495 -7.583 1.00 8.52 H new ATOM 0 HH21 ARG A 11 18.395 0.499 -8.768 1.00 8.73 H new ATOM 0 HH22 ARG A 11 17.645 -1.101 -8.790 1.00 8.73 H new ATOM 205 N THR A 12 14.349 6.371 -2.521 1.00 3.70 N ATOM 206 CA THR A 12 13.345 6.867 -1.581 1.00 4.16 C ATOM 207 C THR A 12 12.194 5.876 -1.432 1.00 3.92 C ATOM 208 O THR A 12 11.343 5.759 -2.315 1.00 4.67 O ATOM 209 CB THR A 12 12.785 8.234 -2.019 1.00 5.12 C ATOM 210 OG1 THR A 12 13.857 9.160 -2.229 1.00 5.44 O ATOM 211 CG2 THR A 12 11.828 8.789 -0.974 1.00 5.83 C ATOM 0 H THR A 12 15.274 6.236 -2.114 1.00 3.70 H new ATOM 0 HA THR A 12 13.845 6.985 -0.619 1.00 4.16 H new ATOM 0 HB THR A 12 12.238 8.094 -2.952 1.00 5.12 H new ATOM 0 HG1 THR A 12 13.492 10.025 -2.509 1.00 5.44 H new ATOM 0 HG21 THR A 12 11.446 9.754 -1.306 1.00 5.83 H new ATOM 0 HG22 THR A 12 10.997 8.097 -0.838 1.00 5.83 H new ATOM 0 HG23 THR A 12 12.355 8.913 -0.028 1.00 5.83 H new ATOM 219 N ASP A 13 12.170 5.167 -0.308 1.00 3.22 N ATOM 220 CA ASP A 13 11.126 4.183 -0.048 1.00 3.33 C ATOM 221 C ASP A 13 10.634 4.267 1.395 1.00 3.09 C ATOM 222 O ASP A 13 11.430 4.282 2.335 1.00 3.22 O ATOM 223 CB ASP A 13 11.649 2.774 -0.341 1.00 3.75 C ATOM 224 CG ASP A 13 12.918 2.457 0.425 1.00 4.30 C ATOM 225 OD1 ASP A 13 14.015 2.756 -0.092 1.00 4.78 O ATOM 226 OD2 ASP A 13 12.816 1.910 1.543 1.00 4.64 O ATOM 0 H ASP A 13 12.861 5.256 0.437 1.00 3.22 H new ATOM 0 HA ASP A 13 10.285 4.401 -0.706 1.00 3.33 H new ATOM 0 HB2 ASP A 13 10.881 2.044 -0.085 1.00 3.75 H new ATOM 0 HB3 ASP A 13 11.839 2.675 -1.410 1.00 3.75 H new