USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.353 X(o=-0.35,f=-0.35) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.171 X(o=-0.17,f=0.062) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 1.702 4.756 -8.130 1.00 0.00 N ATOM 55 CA TYR A 4 1.432 5.984 -8.874 1.00 0.00 C ATOM 56 C TYR A 4 1.576 5.750 -10.382 1.00 0.00 C ATOM 57 O TYR A 4 1.978 4.670 -10.825 1.00 0.00 O ATOM 58 CB TYR A 4 2.361 7.107 -8.393 1.00 0.00 C ATOM 59 CG TYR A 4 1.683 8.455 -8.221 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.627 8.604 -7.300 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.106 9.564 -8.979 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.014 9.846 -7.148 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.472 10.811 -8.834 1.00 0.00 C ATOM 64 CZ TYR A 4 0.404 10.957 -7.917 1.00 0.00 C ATOM 65 OH TYR A 4 -0.221 12.160 -7.765 1.00 0.00 O ATOM 0 HA TYR A 4 0.402 6.289 -8.686 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.803 6.813 -7.441 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.179 7.214 -9.105 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.308 7.759 -6.707 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.923 9.456 -9.677 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.826 9.952 -6.444 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.800 11.656 -9.422 1.00 0.00 H new ATOM 0 HH TYR A 4 0.187 12.819 -8.365 1.00 0.00 H new ATOM 75 N HIS A 5 1.279 6.798 -11.151 1.00 0.00 N ATOM 76 CA HIS A 5 1.403 6.823 -12.602 1.00 0.00 C ATOM 77 C HIS A 5 2.679 7.603 -12.947 1.00 0.00 C ATOM 78 O HIS A 5 3.656 7.043 -13.447 1.00 0.00 O ATOM 79 CB HIS A 5 0.141 7.450 -13.238 1.00 0.00 C ATOM 80 CG HIS A 5 -0.428 6.617 -14.361 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.238 6.822 -15.717 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.235 5.521 -14.215 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.917 5.866 -16.381 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.530 5.063 -15.487 1.00 0.00 N ATOM 0 H HIS A 5 0.935 7.678 -10.766 1.00 0.00 H new ATOM 0 HA HIS A 5 1.482 5.814 -13.007 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.620 7.582 -12.469 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.386 8.442 -13.617 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.577 5.095 -13.283 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.963 5.760 -17.455 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.112 4.256 -15.711 1.00 0.00 H new ATOM 93 N ALA A 6 2.695 8.902 -12.622 1.00 0.00 N ATOM 94 CA ALA A 6 3.802 9.819 -12.894 1.00 0.00 C ATOM 95 C ALA A 6 4.781 9.818 -11.720 1.00 0.00 C ATOM 96 O ALA A 6 5.037 10.848 -11.092 1.00 0.00 O ATOM 97 CB ALA A 6 3.247 11.216 -13.200 1.00 0.00 C ATOM 0 H ALA A 6 1.913 9.354 -12.148 1.00 0.00 H new ATOM 0 HA ALA A 6 4.358 9.490 -13.772 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.072 11.899 -13.403 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.595 11.166 -14.072 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.679 11.578 -12.343 1.00 0.00 H new ATOM 103 N HIS A 7 5.274 8.626 -11.394 1.00 0.00 N ATOM 104 CA HIS A 7 6.267 8.390 -10.372 1.00 0.00 C ATOM 105 C HIS A 7 7.539 9.236 -10.591 1.00 0.00 C ATOM 106 O HIS A 7 7.872 9.564 -11.740 1.00 0.00 O ATOM 107 CB HIS A 7 6.607 6.893 -10.297 1.00 0.00 C ATOM 108 CG HIS A 7 6.628 6.160 -11.620 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.338 6.526 -12.754 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.839 5.092 -11.951 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.967 5.707 -13.756 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.071 4.816 -13.287 1.00 0.00 N ATOM 0 H HIS A 7 4.975 7.769 -11.859 1.00 0.00 H new ATOM 0 HA HIS A 7 5.841 8.702 -9.419 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.584 6.784 -9.826 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.882 6.407 -9.644 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.163 4.565 -11.294 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.329 5.756 -14.772 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.638 4.066 -13.825 1.00 0.00 H new ATOM 121 N PRO A 8 8.273 9.539 -9.503 1.00 0.00 N ATOM 122 CA PRO A 8 9.415 10.438 -9.505 1.00 0.00 C ATOM 123 C PRO A 8 10.618 9.852 -10.247 1.00 0.00 C ATOM 124 O PRO A 8 10.768 8.636 -10.384 1.00 0.00 O ATOM 125 CB PRO A 8 9.724 10.696 -8.027 1.00 0.00 C ATOM 126 CG PRO A 8 9.217 9.452 -7.311 1.00 0.00 C ATOM 127 CD PRO A 8 8.015 9.055 -8.155 1.00 0.00 C ATOM 0 HA PRO A 8 9.191 11.362 -10.039 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.792 10.841 -7.864 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.222 11.594 -7.667 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.970 8.665 -7.282 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.937 9.663 -6.279 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.880 7.973 -8.151 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.100 9.492 -7.755 1.00 0.00 H new ATOM 135 N LYS A 9 11.487 10.751 -10.710 1.00 0.00 N ATOM 136 CA LYS A 9 12.744 10.447 -11.380 1.00 0.00 C ATOM 137 C LYS A 9 13.892 10.395 -10.349 1.00 0.00 C ATOM 138 O LYS A 9 13.743 10.933 -9.247 1.00 0.00 O ATOM 139 CB LYS A 9 12.986 11.535 -12.442 1.00 0.00 C ATOM 140 CG LYS A 9 12.384 11.225 -13.824 1.00 0.00 C ATOM 141 CD LYS A 9 10.853 11.073 -13.824 1.00 0.00 C ATOM 142 CE LYS A 9 10.262 11.028 -15.243 1.00 0.00 C ATOM 143 NZ LYS A 9 10.689 9.837 -16.020 1.00 0.00 N ATOM 0 H LYS A 9 11.323 11.754 -10.623 1.00 0.00 H new ATOM 0 HA LYS A 9 12.702 9.472 -11.865 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.570 12.476 -12.081 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.060 11.684 -12.553 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.659 12.022 -14.515 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.829 10.306 -14.204 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.582 10.160 -13.293 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.409 11.904 -13.276 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.174 11.039 -15.176 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.557 11.929 -15.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.257 9.866 -16.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.725 9.836 -16.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.385 8.973 -15.527 1.00 0.00 H new ATOM 172 N ASN A 11 18.057 11.019 -10.441 1.00 0.00 N ATOM 173 CA ASN A 11 19.008 12.137 -10.414 1.00 0.00 C ATOM 174 C ASN A 11 18.493 13.369 -11.176 1.00 0.00 C ATOM 175 O ASN A 11 19.228 14.039 -11.903 1.00 0.00 O ATOM 176 CB ASN A 11 20.386 11.667 -10.908 1.00 0.00 C ATOM 177 CG ASN A 11 20.470 11.435 -12.422 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.608 10.787 -13.014 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.510 11.944 -13.074 1.00 0.00 N ATOM 0 HA ASN A 11 19.115 12.466 -9.380 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.133 12.409 -10.624 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.646 10.741 -10.396 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.602 11.800 -14.080 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.216 12.479 -12.569 1.00 0.00 H new ATOM 186 N SER A 12 17.213 13.683 -11.000 1.00 0.00 N ATOM 187 CA SER A 12 16.518 14.756 -11.701 1.00 0.00 C ATOM 188 C SER A 12 17.202 16.114 -11.468 1.00 0.00 C ATOM 189 O SER A 12 17.270 16.949 -12.372 1.00 0.00 O ATOM 190 CB SER A 12 15.046 14.746 -11.246 1.00 0.00 C ATOM 191 OG SER A 12 14.198 15.540 -12.062 1.00 0.00 O ATOM 0 H SER A 12 16.613 13.182 -10.345 1.00 0.00 H new ATOM 0 HA SER A 12 16.558 14.593 -12.778 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.680 13.719 -11.246 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.989 15.105 -10.218 1.00 0.00 H new ATOM 0 HG SER A 12 13.279 15.492 -11.724 1.00 0.00 H new ATOM 217 N TRP A 14 20.137 17.090 -11.451 1.00 0.00 N ATOM 218 CA TRP A 14 21.312 17.276 -12.282 1.00 0.00 C ATOM 219 C TRP A 14 20.955 17.821 -13.675 1.00 0.00 C ATOM 220 O TRP A 14 21.850 18.020 -14.501 1.00 0.00 O ATOM 221 CB TRP A 14 22.024 15.921 -12.371 1.00 0.00 C ATOM 222 CG TRP A 14 22.600 15.407 -11.080 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.910 14.965 -10.004 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.005 15.300 -10.706 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.783 14.576 -9.009 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.096 14.762 -9.388 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.212 15.618 -11.358 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.330 14.539 -8.755 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.456 15.399 -10.736 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.517 14.859 -9.438 1.00 0.00 C ATOM 0 HA TRP A 14 21.969 18.024 -11.837 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.318 15.184 -12.753 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.829 16.000 -13.102 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.833 14.923 -9.934 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.494 14.198 -8.107 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.183 16.037 -12.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.367 14.127 -7.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.368 15.647 -11.258 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.474 14.691 -8.967 1.00 0.00 H new ATOM 241 N THR A 15 19.670 18.055 -13.953 1.00 0.00 N ATOM 242 CA THR A 15 19.156 18.496 -15.245 1.00 0.00 C ATOM 243 C THR A 15 17.853 19.278 -14.974 1.00 0.00 C ATOM 244 O THR A 15 17.881 20.143 -14.065 1.00 0.00 O ATOM 245 CB THR A 15 19.121 17.272 -16.201 1.00 0.00 C ATOM 246 OG1 THR A 15 18.899 17.656 -17.550 1.00 0.00 O ATOM 247 CG2 THR A 15 18.161 16.145 -15.783 1.00 0.00 C ATOM 248 OXT THR A 15 16.820 19.097 -15.660 1.00 0.00 O ATOM 0 H THR A 15 18.935 17.937 -13.256 1.00 0.00 H new ATOM 0 HA THR A 15 19.781 19.206 -15.787 1.00 0.00 H new ATOM 0 HB THR A 15 20.120 16.843 -16.118 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.885 16.858 -18.119 1.00 0.00 H new ATOM 0 HG21 THR A 15 18.209 15.337 -16.513 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.450 15.766 -14.803 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.143 16.533 -15.737 1.00 0.00 H new