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+ -135:sc= 0.0725 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -1.73! C(o=-1.7!,f=-1.8!) USER MOD Single : A 9 GLN : amide:sc= 0.0168 K(o=0.017,f=-1.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -57:sc= 0.382 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.432 11.701 0.963 1.00 0.00 N ATOM 2 CA GLY A 1 1.903 10.660 1.908 1.00 0.00 C ATOM 3 C GLY A 1 0.899 9.560 2.018 1.00 0.00 C ATOM 4 O GLY A 1 0.158 9.318 1.086 1.00 0.00 O ATOM 0 H1 GLY A 1 2.211 11.973 0.330 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.642 11.326 0.399 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.112 12.535 1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.857 10.257 1.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.075 11.102 2.889 1.00 0.00 H new ATOM 10 N GLU A 2 0.889 8.910 3.156 1.00 0.00 N ATOM 11 CA GLU A 2 -0.068 7.782 3.399 1.00 0.00 C ATOM 12 C GLU A 2 -1.336 8.261 4.124 1.00 0.00 C ATOM 13 O GLU A 2 -2.358 7.606 4.070 1.00 0.00 O ATOM 14 CB GLU A 2 0.649 6.706 4.243 1.00 0.00 C ATOM 15 CG GLU A 2 0.021 5.308 3.985 1.00 0.00 C ATOM 16 CD GLU A 2 -0.708 4.825 5.251 1.00 0.00 C ATOM 17 OE1 GLU A 2 -0.035 4.215 6.066 1.00 0.00 O ATOM 18 OE2 GLU A 2 -1.895 5.093 5.336 1.00 0.00 O ATOM 0 H GLU A 2 1.511 9.115 3.938 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.380 7.370 2.439 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.710 6.687 3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.574 6.956 5.301 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.677 5.361 3.150 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.798 4.596 3.707 1.00 0.00 H new ATOM 59 N LEU A 5 -3.371 8.661 1.394 1.00 0.00 N ATOM 60 CA LEU A 5 -3.430 7.362 0.653 1.00 0.00 C ATOM 61 C LEU A 5 -3.786 6.230 1.630 1.00 0.00 C ATOM 62 O LEU A 5 -3.457 5.081 1.406 1.00 0.00 O ATOM 63 CB LEU A 5 -2.051 7.107 -0.002 1.00 0.00 C ATOM 64 CG LEU A 5 -1.732 8.188 -1.066 1.00 0.00 C ATOM 65 CD1 LEU A 5 -0.345 7.903 -1.680 1.00 0.00 C ATOM 66 CD2 LEU A 5 -2.793 8.196 -2.194 1.00 0.00 C ATOM 0 HA LEU A 5 -4.195 7.398 -0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.275 7.106 0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.042 6.121 -0.466 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.741 9.162 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.116 8.661 -2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.412 7.927 -0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.350 6.919 -2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.541 8.965 -2.925 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.811 7.222 -2.683 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.774 8.407 -1.769 1.00 0.00 H new ATOM 78 N GLN A 6 -4.453 6.599 2.694 1.00 0.00 N ATOM 79 CA GLN A 6 -4.876 5.611 3.739 1.00 0.00 C ATOM 80 C GLN A 6 -5.887 4.615 3.148 1.00 0.00 C ATOM 81 O GLN A 6 -6.083 3.527 3.655 1.00 0.00 O ATOM 82 CB GLN A 6 -5.498 6.395 4.907 1.00 0.00 C ATOM 83 CG GLN A 6 -5.381 5.589 6.213 1.00 0.00 C ATOM 84 CD GLN A 6 -5.777 6.496 7.383 1.00 0.00 C ATOM 85 OE1 GLN A 6 -4.946 7.133 8.001 1.00 0.00 O ATOM 86 NE2 GLN A 6 -7.034 6.585 7.718 1.00 0.00 N ATOM 0 H GLN A 6 -4.729 7.562 2.888 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.019 5.038 4.093 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.995 7.356 5.018 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.546 6.607 4.695 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.029 4.713 6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.362 5.226 6.344 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.737 6.054 7.205 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.314 7.186 8.493 1.00 0.00 H new ATOM 112 N ASN A 8 -5.632 3.739 -0.057 1.00 0.00 N ATOM 113 CA ASN A 8 -4.738 2.910 -0.921 1.00 0.00 C ATOM 114 C ASN A 8 -4.032 1.874 -0.027 1.00 0.00 C ATOM 115 O ASN A 8 -3.671 0.801 -0.472 1.00 0.00 O ATOM 116 CB ASN A 8 -3.716 3.845 -1.590 1.00 0.00 C ATOM 117 CG ASN A 8 -2.983 3.117 -2.723 1.00 0.00 C ATOM 118 OD1 ASN A 8 -2.122 2.291 -2.494 1.00 0.00 O ATOM 119 ND2 ASN A 8 -3.296 3.397 -3.958 1.00 0.00 N ATOM 0 HA ASN A 8 -5.299 2.386 -1.695 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.223 4.726 -1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.997 4.196 -0.850 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.819 2.923 -4.725 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.018 4.090 -4.157 1.00 0.00 H new ATOM 126 N GLN A 9 -3.870 2.251 1.218 1.00 0.00 N ATOM 127 CA GLN A 9 -3.204 1.378 2.233 1.00 0.00 C ATOM 128 C GLN A 9 -4.078 0.161 2.579 1.00 0.00 C ATOM 129 O GLN A 9 -3.629 -0.756 3.241 1.00 0.00 O ATOM 130 CB GLN A 9 -2.930 2.238 3.485 1.00 0.00 C ATOM 131 CG GLN A 9 -1.813 1.603 4.345 1.00 0.00 C ATOM 132 CD GLN A 9 -2.311 1.456 5.787 1.00 0.00 C ATOM 133 OE1 GLN A 9 -2.181 2.349 6.601 1.00 0.00 O ATOM 134 NE2 GLN A 9 -2.890 0.341 6.139 1.00 0.00 N ATOM 0 H GLN A 9 -4.181 3.152 1.581 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.268 0.987 1.833 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.638 3.245 3.185 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.842 2.333 4.075 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.536 0.629 3.942 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.918 2.225 4.318 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.002 -0.412 5.460 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.231 0.222 7.093 1.00 0.00 H new ATOM 160 N LEU A 11 -5.951 -1.244 0.012 1.00 0.00 N ATOM 161 CA LEU A 11 -5.818 -2.021 -1.254 1.00 0.00 C ATOM 162 C LEU A 11 -4.647 -3.008 -1.162 1.00 0.00 C ATOM 163 O LEU A 11 -4.742 -4.117 -1.654 1.00 0.00 O ATOM 164 CB LEU A 11 -5.650 -0.989 -2.431 1.00 0.00 C ATOM 165 CG LEU A 11 -4.243 -0.969 -3.118 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.032 -2.236 -3.998 1.00 0.00 C ATOM 167 CD2 LEU A 11 -4.172 0.280 -4.021 1.00 0.00 C ATOM 0 HA LEU A 11 -6.705 -2.627 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.402 -1.205 -3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.862 0.009 -2.048 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.470 -0.951 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.047 -2.196 -4.463 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.103 -3.128 -3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.798 -2.273 -4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.200 0.319 -4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.958 0.229 -4.774 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.308 1.176 -3.415 1.00 0.00 H new ATOM 179 N ILE A 12 -3.583 -2.577 -0.531 1.00 0.00 N ATOM 180 CA ILE A 12 -2.391 -3.473 -0.390 1.00 0.00 C ATOM 181 C ILE A 12 -2.711 -4.613 0.597 1.00 0.00 C ATOM 182 O ILE A 12 -2.166 -5.695 0.486 1.00 0.00 O ATOM 183 CB ILE A 12 -1.175 -2.622 0.109 1.00 0.00 C ATOM 184 CG1 ILE A 12 0.066 -3.537 0.338 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.522 -1.869 1.410 1.00 0.00 C ATOM 186 CD1 ILE A 12 1.361 -2.705 0.285 1.00 0.00 C ATOM 0 H ILE A 12 -3.487 -1.653 -0.111 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.139 -3.920 -1.352 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.940 -1.886 -0.660 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.015 -4.036 1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.096 -4.318 -0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.660 -1.286 1.734 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.365 -1.201 1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.787 -2.587 2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.219 -3.357 0.447 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.447 -2.227 -0.691 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.335 -1.941 1.062 1.00 0.00 H new ATOM 198 N ARG A 13 -3.590 -4.333 1.528 1.00 0.00 N ATOM 199 CA ARG A 13 -3.984 -5.359 2.544 1.00 0.00 C ATOM 200 C ARG A 13 -4.900 -6.432 1.928 1.00 0.00 C ATOM 201 O ARG A 13 -5.028 -7.510 2.479 1.00 0.00 O ATOM 202 CB ARG A 13 -4.707 -4.649 3.716 1.00 0.00 C ATOM 203 CG ARG A 13 -5.159 -5.701 4.763 1.00 0.00 C ATOM 204 CD ARG A 13 -5.245 -5.095 6.183 1.00 0.00 C ATOM 205 NE ARG A 13 -4.410 -5.925 7.112 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.708 -7.173 7.391 1.00 0.00 C ATOM 207 NH1 ARG A 13 -5.759 -7.745 6.864 1.00 0.00 N ATOM 208 NH2 ARG A 13 -3.924 -7.820 8.209 1.00 0.00 N ATOM 0 H ARG A 13 -4.055 -3.431 1.628 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.087 -5.861 2.906 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.041 -3.922 4.180 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.570 -4.098 3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.132 -6.102 4.479 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.458 -6.536 4.766 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.891 -4.064 6.176 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.281 -5.074 6.523 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.584 -5.507 7.541 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.359 -7.221 6.227 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.979 -8.715 7.090 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.109 -7.355 8.610 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.126 -8.791 8.448 1.00 0.00 H new ATOM 239 N LYS A 15 -4.393 -8.307 -0.356 1.00 0.00 N ATOM 240 CA LYS A 15 -3.568 -9.512 -0.683 1.00 0.00 C ATOM 241 C LYS A 15 -3.706 -10.468 0.513 1.00 0.00 C ATOM 242 O LYS A 15 -3.853 -11.664 0.353 1.00 0.00 O ATOM 243 CB LYS A 15 -2.089 -9.085 -0.872 1.00 0.00 C ATOM 244 CG LYS A 15 -1.642 -9.310 -2.334 1.00 0.00 C ATOM 245 CD LYS A 15 -1.445 -10.821 -2.602 1.00 0.00 C ATOM 246 CE LYS A 15 -0.851 -11.015 -4.008 1.00 0.00 C ATOM 247 NZ LYS A 15 -0.979 -12.442 -4.421 1.00 0.00 N ATOM 0 HA LYS A 15 -3.897 -9.995 -1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.971 -8.034 -0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.451 -9.657 -0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.389 -8.906 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.712 -8.774 -2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.782 -11.252 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.398 -11.344 -2.522 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.367 -10.373 -4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.198 -10.719 -4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.576 -12.566 -5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.467 -13.046 -3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.984 -12.711 -4.433 1.00 0.00 H new ATOM 261 N SER A 16 -3.651 -9.869 1.678 1.00 0.00 N ATOM 262 CA SER A 16 -3.770 -10.613 2.967 1.00 0.00 C ATOM 263 C SER A 16 -5.240 -10.526 3.430 1.00 0.00 C ATOM 264 O SER A 16 -5.531 -10.333 4.597 1.00 0.00 O ATOM 265 CB SER A 16 -2.812 -9.952 3.982 1.00 0.00 C ATOM 266 OG SER A 16 -2.830 -10.821 5.106 1.00 0.00 O ATOM 0 H SER A 16 -3.524 -8.863 1.789 1.00 0.00 H new ATOM 0 HA SER A 16 -3.500 -11.664 2.867 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.807 -9.853 3.573 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.147 -8.950 4.250 1.00 0.00 H new ATOM 0 HG SER A 16 -3.750 -10.916 5.431 1.00 0.00 H new