USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.389 X(o=-0.39,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.125 X(o=-0.12,f=-0.092) USER MOD Single : A 9 GLN : amide:sc= -0.257 K(o=-0.26,f=-1.5) USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.108) USER MOD Single : A 16 SER OG : rot 80:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.107 10.212 -1.374 1.00 0.00 N ATOM 2 CA GLY A 1 0.948 10.802 -0.674 1.00 0.00 C ATOM 3 C GLY A 1 0.624 9.960 0.513 1.00 0.00 C ATOM 4 O GLY A 1 -0.057 8.962 0.381 1.00 0.00 O ATOM 0 H1 GLY A 1 2.343 10.791 -2.205 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.923 10.182 -0.730 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.873 9.246 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.174 11.822 -0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.090 10.856 -1.344 1.00 0.00 H new ATOM 10 N GLU A 2 1.119 10.374 1.652 1.00 0.00 N ATOM 11 CA GLU A 2 0.879 9.626 2.927 1.00 0.00 C ATOM 12 C GLU A 2 -0.594 9.738 3.328 1.00 0.00 C ATOM 13 O GLU A 2 -1.213 8.764 3.706 1.00 0.00 O ATOM 14 CB GLU A 2 1.792 10.223 4.017 1.00 0.00 C ATOM 15 CG GLU A 2 3.230 9.663 3.869 1.00 0.00 C ATOM 16 CD GLU A 2 3.774 9.939 2.451 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.180 11.069 2.235 1.00 0.00 O ATOM 18 OE2 GLU A 2 3.751 9.007 1.662 1.00 0.00 O ATOM 0 H GLU A 2 1.689 11.213 1.755 1.00 0.00 H new ATOM 0 HA GLU A 2 1.110 8.569 2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.806 11.310 3.936 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.399 9.982 5.005 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.883 10.122 4.611 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.231 8.590 4.063 1.00 0.00 H new ATOM 59 N LEU A 5 -2.307 7.563 1.192 1.00 0.00 N ATOM 60 CA LEU A 5 -1.930 6.127 1.357 1.00 0.00 C ATOM 61 C LEU A 5 -3.056 5.424 2.132 1.00 0.00 C ATOM 62 O LEU A 5 -3.378 4.286 1.861 1.00 0.00 O ATOM 63 CB LEU A 5 -0.546 6.080 2.115 1.00 0.00 C ATOM 64 CG LEU A 5 -0.635 5.660 3.626 1.00 0.00 C ATOM 65 CD1 LEU A 5 -0.824 4.120 3.760 1.00 0.00 C ATOM 66 CD2 LEU A 5 0.669 6.076 4.346 1.00 0.00 C ATOM 0 HA LEU A 5 -1.812 5.610 0.405 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.112 5.382 1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.080 7.064 2.053 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.493 6.158 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.883 3.851 4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.744 3.821 3.257 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.023 3.608 3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.613 5.787 5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.518 5.578 3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.796 7.156 4.273 1.00 0.00 H new ATOM 78 N GLN A 6 -3.612 6.153 3.070 1.00 0.00 N ATOM 79 CA GLN A 6 -4.722 5.639 3.928 1.00 0.00 C ATOM 80 C GLN A 6 -5.969 5.273 3.106 1.00 0.00 C ATOM 81 O GLN A 6 -6.824 4.544 3.571 1.00 0.00 O ATOM 82 CB GLN A 6 -5.043 6.735 4.969 1.00 0.00 C ATOM 83 CG GLN A 6 -6.031 6.221 6.051 1.00 0.00 C ATOM 84 CD GLN A 6 -7.353 7.001 5.970 1.00 0.00 C ATOM 85 OE1 GLN A 6 -7.685 7.775 6.845 1.00 0.00 O ATOM 86 NE2 GLN A 6 -8.135 6.828 4.940 1.00 0.00 N ATOM 0 H GLN A 6 -3.332 7.111 3.281 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.410 4.718 4.420 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.121 7.067 5.445 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.472 7.602 4.466 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.218 5.157 5.908 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.591 6.337 7.041 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.867 6.181 4.199 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.015 7.340 4.876 1.00 0.00 H new ATOM 112 N ASN A 8 -5.736 4.068 -0.214 1.00 0.00 N ATOM 113 CA ASN A 8 -5.311 2.847 -0.965 1.00 0.00 C ATOM 114 C ASN A 8 -4.671 1.793 -0.050 1.00 0.00 C ATOM 115 O ASN A 8 -4.171 0.793 -0.528 1.00 0.00 O ATOM 116 CB ASN A 8 -4.314 3.286 -2.051 1.00 0.00 C ATOM 117 CG ASN A 8 -4.983 4.325 -2.962 1.00 0.00 C ATOM 118 OD1 ASN A 8 -4.957 5.510 -2.696 1.00 0.00 O ATOM 119 ND2 ASN A 8 -5.594 3.919 -4.042 1.00 0.00 N ATOM 0 HA ASN A 8 -6.191 2.379 -1.407 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.421 3.709 -1.592 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.993 2.424 -2.637 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.046 4.596 -4.657 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.619 2.925 -4.271 1.00 0.00 H new ATOM 126 N GLN A 9 -4.701 2.032 1.237 1.00 0.00 N ATOM 127 CA GLN A 9 -4.097 1.053 2.195 1.00 0.00 C ATOM 128 C GLN A 9 -4.840 -0.284 2.195 1.00 0.00 C ATOM 129 O GLN A 9 -4.219 -1.322 2.276 1.00 0.00 O ATOM 130 CB GLN A 9 -4.113 1.660 3.625 1.00 0.00 C ATOM 131 CG GLN A 9 -5.561 1.740 4.182 1.00 0.00 C ATOM 132 CD GLN A 9 -5.603 2.453 5.541 1.00 0.00 C ATOM 133 OE1 GLN A 9 -4.609 2.905 6.075 1.00 0.00 O ATOM 134 NE2 GLN A 9 -6.757 2.569 6.139 1.00 0.00 N ATOM 0 H GLN A 9 -5.116 2.859 1.666 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.073 0.859 1.876 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.498 1.052 4.288 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.672 2.657 3.605 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.196 2.270 3.472 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.968 0.734 4.285 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.598 2.194 5.701 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.818 3.035 7.044 1.00 0.00 H new ATOM 160 N LEU A 11 -6.548 -1.705 -0.264 1.00 0.00 N ATOM 161 CA LEU A 11 -6.275 -2.511 -1.492 1.00 0.00 C ATOM 162 C LEU A 11 -4.897 -3.191 -1.383 1.00 0.00 C ATOM 163 O LEU A 11 -4.709 -4.273 -1.903 1.00 0.00 O ATOM 164 CB LEU A 11 -6.376 -1.550 -2.733 1.00 0.00 C ATOM 165 CG LEU A 11 -5.018 -0.933 -3.188 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.209 -1.948 -4.042 1.00 0.00 C ATOM 167 CD2 LEU A 11 -5.301 0.329 -4.032 1.00 0.00 C ATOM 0 HA LEU A 11 -7.006 -3.311 -1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.808 -2.101 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.066 -0.741 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.432 -0.678 -2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.266 -1.496 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.008 -2.842 -3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.785 -2.220 -4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.358 0.769 -4.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.893 0.057 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.852 1.053 -3.431 1.00 0.00 H new ATOM 179 N ILE A 12 -3.979 -2.541 -0.706 1.00 0.00 N ATOM 180 CA ILE A 12 -2.605 -3.117 -0.541 1.00 0.00 C ATOM 181 C ILE A 12 -2.622 -4.208 0.544 1.00 0.00 C ATOM 182 O ILE A 12 -2.010 -5.246 0.386 1.00 0.00 O ATOM 183 CB ILE A 12 -1.626 -1.973 -0.144 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.477 -0.979 -1.332 1.00 0.00 C ATOM 185 CG2 ILE A 12 -0.229 -2.562 0.195 1.00 0.00 C ATOM 186 CD1 ILE A 12 -1.006 0.396 -0.821 1.00 0.00 C ATOM 0 H ILE A 12 -4.122 -1.635 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.276 -3.568 -1.477 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.025 -1.455 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.762 -1.370 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.430 -0.875 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.449 -1.755 0.471 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.321 -3.260 1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.166 -3.085 -0.676 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.906 1.082 -1.662 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.736 0.792 -0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.042 0.289 -0.324 1.00 0.00 H new ATOM 198 N ARG A 13 -3.331 -3.924 1.605 1.00 0.00 N ATOM 199 CA ARG A 13 -3.464 -4.860 2.767 1.00 0.00 C ATOM 200 C ARG A 13 -4.066 -6.201 2.338 1.00 0.00 C ATOM 201 O ARG A 13 -3.568 -7.255 2.681 1.00 0.00 O ATOM 202 CB ARG A 13 -4.367 -4.199 3.830 1.00 0.00 C ATOM 203 CG ARG A 13 -3.567 -3.162 4.655 1.00 0.00 C ATOM 204 CD ARG A 13 -4.501 -2.015 5.122 1.00 0.00 C ATOM 205 NE ARG A 13 -4.503 -1.948 6.615 1.00 0.00 N ATOM 206 CZ ARG A 13 -5.386 -1.226 7.260 1.00 0.00 C ATOM 207 NH1 ARG A 13 -6.296 -0.549 6.610 1.00 0.00 N ATOM 208 NH2 ARG A 13 -5.325 -1.208 8.563 1.00 0.00 N ATOM 0 H ARG A 13 -3.843 -3.049 1.719 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.473 -5.058 3.176 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.213 -3.712 3.345 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.776 -4.962 4.493 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.113 -3.646 5.520 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.754 -2.757 4.053 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.164 -1.066 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.513 -2.184 4.754 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.805 -2.473 7.141 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.323 -0.580 5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.979 0.010 7.122 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.606 -1.745 9.047 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.996 -0.657 9.097 1.00 0.00 H new ATOM 239 N LYS A 15 -4.005 -7.388 -0.464 1.00 0.00 N ATOM 240 CA LYS A 15 -3.102 -7.990 -1.494 1.00 0.00 C ATOM 241 C LYS A 15 -1.755 -8.377 -0.861 1.00 0.00 C ATOM 242 O LYS A 15 -0.973 -9.080 -1.472 1.00 0.00 O ATOM 243 CB LYS A 15 -2.893 -6.962 -2.620 1.00 0.00 C ATOM 244 CG LYS A 15 -4.190 -6.868 -3.452 1.00 0.00 C ATOM 245 CD LYS A 15 -4.031 -5.791 -4.550 1.00 0.00 C ATOM 246 CE LYS A 15 -5.420 -5.341 -5.038 1.00 0.00 C ATOM 247 NZ LYS A 15 -6.182 -6.503 -5.580 1.00 0.00 N ATOM 0 HA LYS A 15 -3.553 -8.895 -1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.642 -5.988 -2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.058 -7.261 -3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.412 -7.834 -3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.031 -6.619 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.478 -4.937 -4.159 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.453 -6.190 -5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.972 -4.888 -4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.312 -4.577 -5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.032 -6.162 -6.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.584 -7.029 -6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.462 -7.129 -4.799 1.00 0.00 H new ATOM 261 N SER A 16 -1.528 -7.908 0.345 1.00 0.00 N ATOM 262 CA SER A 16 -0.257 -8.212 1.072 1.00 0.00 C ATOM 263 C SER A 16 -0.338 -9.662 1.568 1.00 0.00 C ATOM 264 O SER A 16 -0.765 -9.934 2.674 1.00 0.00 O ATOM 265 CB SER A 16 -0.113 -7.232 2.258 1.00 0.00 C ATOM 266 OG SER A 16 0.252 -6.000 1.652 1.00 0.00 O ATOM 0 H SER A 16 -2.181 -7.319 0.862 1.00 0.00 H new ATOM 0 HA SER A 16 0.611 -8.097 0.423 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.046 -7.141 2.814 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.647 -7.569 2.963 1.00 0.00 H new ATOM 0 HG SER A 16 -0.548 -5.561 1.295 1.00 0.00 H new