USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 SER N :NH3+ -124:sc= 0.115 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.219 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00653) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.578 -0.218 -5.484 1.00 0.00 N ATOM 2 CA SER A 1 -7.004 0.830 -6.348 1.00 0.00 C ATOM 3 C SER A 1 -5.490 0.656 -6.503 1.00 0.00 C ATOM 4 O SER A 1 -4.934 -0.356 -6.080 1.00 0.00 O ATOM 5 CB SER A 1 -7.373 2.223 -5.815 1.00 0.00 C ATOM 6 OG SER A 1 -7.124 3.222 -6.783 1.00 0.00 O ATOM 0 H1 SER A 1 -8.332 -0.717 -5.998 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.834 -0.895 -5.218 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.973 0.217 -4.626 1.00 0.00 H new ATOM 0 HA SER A 1 -7.434 0.731 -7.345 1.00 0.00 H new ATOM 0 HB2 SER A 1 -8.426 2.240 -5.533 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.798 2.435 -4.914 1.00 0.00 H new ATOM 0 HG SER A 1 -7.369 4.098 -6.419 1.00 0.00 H new ATOM 14 N CYS A 2 -4.823 1.643 -7.112 1.00 0.00 N ATOM 15 CA CYS A 2 -3.391 1.601 -7.362 1.00 0.00 C ATOM 16 C CYS A 2 -2.605 1.966 -6.100 1.00 0.00 C ATOM 17 O CYS A 2 -3.170 2.438 -5.114 1.00 0.00 O ATOM 18 CB CYS A 2 -3.033 2.534 -8.524 1.00 0.00 C ATOM 19 SG CYS A 2 -3.971 2.305 -10.059 1.00 0.00 S ATOM 0 H CYS A 2 -5.272 2.496 -7.445 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.115 0.583 -7.639 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.169 3.563 -8.191 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.974 2.409 -8.749 1.00 0.00 H new ATOM 24 N HIS A 3 -1.293 1.718 -6.140 1.00 0.00 N ATOM 25 CA HIS A 3 -0.397 1.790 -4.997 1.00 0.00 C ATOM 26 C HIS A 3 1.032 2.011 -5.495 1.00 0.00 C ATOM 27 O HIS A 3 1.285 1.943 -6.695 1.00 0.00 O ATOM 28 CB HIS A 3 -0.508 0.483 -4.197 1.00 0.00 C ATOM 29 CG HIS A 3 -0.241 -0.751 -5.026 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.251 -1.365 -5.770 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.931 -1.431 -5.230 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.645 -2.372 -6.403 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.661 -2.460 -6.108 1.00 0.00 N ATOM 0 H HIS A 3 -0.815 1.453 -7.001 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.668 2.622 -4.347 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.197 0.513 -3.366 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.507 0.413 -3.766 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.889 -1.203 -4.786 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.152 -3.044 -7.080 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.323 -3.151 -6.463 1.00 0.00 H new ATOM 41 N PHE A 4 1.974 2.263 -4.580 1.00 0.00 N ATOM 42 CA PHE A 4 3.391 2.307 -4.916 1.00 0.00 C ATOM 43 C PHE A 4 3.987 0.913 -4.727 1.00 0.00 C ATOM 44 O PHE A 4 3.709 0.257 -3.725 1.00 0.00 O ATOM 45 CB PHE A 4 4.122 3.347 -4.063 1.00 0.00 C ATOM 46 CG PHE A 4 5.541 3.591 -4.542 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.780 4.518 -5.573 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.591 2.773 -4.083 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.064 4.638 -6.131 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.870 2.880 -4.654 1.00 0.00 C ATOM 51 CZ PHE A 4 8.108 3.813 -5.678 1.00 0.00 C ATOM 0 H PHE A 4 1.773 2.440 -3.596 1.00 0.00 H new ATOM 0 HA PHE A 4 3.511 2.608 -5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.568 4.285 -4.084 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.144 3.013 -3.026 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.975 5.139 -5.936 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.413 2.062 -3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.249 5.365 -6.908 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.671 2.245 -4.306 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.092 3.896 -6.116 1.00 0.00 H new ATOM 61 N GLY A 5 4.801 0.465 -5.688 1.00 0.00 N ATOM 62 CA GLY A 5 5.419 -0.849 -5.678 1.00 0.00 C ATOM 63 C GLY A 5 6.734 -0.842 -6.462 1.00 0.00 C ATOM 64 O GLY A 5 7.276 0.226 -6.744 1.00 0.00 O ATOM 0 H GLY A 5 5.048 1.022 -6.506 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.606 -1.159 -4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.736 -1.579 -6.112 1.00 0.00 H new ATOM 68 N PRO A 6 7.259 -2.032 -6.802 1.00 0.00 N ATOM 69 CA PRO A 6 8.537 -2.217 -7.479 1.00 0.00 C ATOM 70 C PRO A 6 8.707 -1.367 -8.741 1.00 0.00 C ATOM 71 O PRO A 6 9.750 -0.738 -8.913 1.00 0.00 O ATOM 72 CB PRO A 6 8.625 -3.717 -7.775 1.00 0.00 C ATOM 73 CG PRO A 6 7.833 -4.330 -6.623 1.00 0.00 C ATOM 74 CD PRO A 6 6.700 -3.323 -6.432 1.00 0.00 C ATOM 0 HA PRO A 6 9.352 -1.875 -6.842 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.190 -3.965 -8.743 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.657 -4.068 -7.789 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.457 -5.322 -6.871 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.439 -4.435 -5.723 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.843 -3.573 -7.058 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.350 -3.318 -5.400 1.00 0.00 H new ATOM 82 N LEU A 7 7.686 -1.327 -9.608 1.00 0.00 N ATOM 83 CA LEU A 7 7.718 -0.570 -10.855 1.00 0.00 C ATOM 84 C LEU A 7 6.984 0.754 -10.627 1.00 0.00 C ATOM 85 O LEU A 7 5.937 1.012 -11.218 1.00 0.00 O ATOM 86 CB LEU A 7 7.087 -1.383 -12.003 1.00 0.00 C ATOM 87 CG LEU A 7 7.935 -2.531 -12.583 1.00 0.00 C ATOM 88 CD1 LEU A 7 9.231 -2.031 -13.234 1.00 0.00 C ATOM 89 CD2 LEU A 7 8.251 -3.634 -11.569 1.00 0.00 C ATOM 0 H LEU A 7 6.809 -1.826 -9.457 1.00 0.00 H new ATOM 0 HA LEU A 7 8.748 -0.365 -11.148 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.146 -1.801 -11.647 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.844 -0.696 -12.814 1.00 0.00 H new ATOM 0 HG LEU A 7 7.305 -2.972 -13.356 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.792 -2.879 -13.627 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.989 -1.348 -14.048 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.834 -1.510 -12.490 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.851 -4.408 -12.048 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.807 -3.211 -10.732 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.321 -4.070 -11.204 1.00 0.00 H new ATOM 101 N GLY A 8 7.563 1.598 -9.764 1.00 0.00 N ATOM 102 CA GLY A 8 7.070 2.934 -9.473 1.00 0.00 C ATOM 103 C GLY A 8 5.649 2.880 -8.920 1.00 0.00 C ATOM 104 O GLY A 8 5.404 2.225 -7.911 1.00 0.00 O ATOM 0 H GLY A 8 8.405 1.358 -9.241 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.727 3.420 -8.752 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.089 3.539 -10.380 1.00 0.00 H new ATOM 108 N TRP A 9 4.709 3.550 -9.597 1.00 0.00 N ATOM 109 CA TRP A 9 3.297 3.490 -9.259 1.00 0.00 C ATOM 110 C TRP A 9 2.675 2.274 -9.946 1.00 0.00 C ATOM 111 O TRP A 9 2.478 2.280 -11.161 1.00 0.00 O ATOM 112 CB TRP A 9 2.607 4.797 -9.657 1.00 0.00 C ATOM 113 CG TRP A 9 1.199 4.920 -9.164 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.086 4.871 -9.928 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.733 5.086 -7.791 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.034 5.013 -9.135 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.692 5.136 -7.803 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.369 5.203 -6.536 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.446 5.289 -6.629 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.622 5.351 -5.353 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.782 5.389 -5.396 1.00 0.00 C ATOM 0 H TRP A 9 4.915 4.149 -10.396 1.00 0.00 H new ATOM 0 HA TRP A 9 3.167 3.376 -8.183 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.189 5.634 -9.273 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.608 4.880 -10.744 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.075 4.740 -11.000 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.991 5.026 -9.487 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.447 5.178 -6.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.524 5.329 -6.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.132 5.436 -4.405 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.349 5.495 -4.483 1.00 0.00 H new ATOM 132 N VAL A 10 2.386 1.231 -9.163 1.00 0.00 N ATOM 133 CA VAL A 10 1.876 -0.048 -9.634 1.00 0.00 C ATOM 134 C VAL A 10 0.363 -0.087 -9.415 1.00 0.00 C ATOM 135 O VAL A 10 -0.108 0.122 -8.301 1.00 0.00 O ATOM 136 CB VAL A 10 2.593 -1.186 -8.884 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.057 -2.558 -9.314 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.104 -1.142 -9.152 1.00 0.00 C ATOM 0 H VAL A 10 2.507 1.261 -8.151 1.00 0.00 H new ATOM 0 HA VAL A 10 2.070 -0.176 -10.699 1.00 0.00 H new ATOM 0 HB VAL A 10 2.402 -1.043 -7.820 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.582 -3.341 -8.768 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.991 -2.616 -9.097 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.217 -2.692 -10.384 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.593 -1.954 -8.613 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.287 -1.253 -10.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.506 -0.187 -8.812 1.00 0.00 H new ATOM 148 N CYS A 11 -0.394 -0.377 -10.479 1.00 0.00 N ATOM 149 CA CYS A 11 -1.842 -0.528 -10.431 1.00 0.00 C ATOM 150 C CYS A 11 -2.227 -2.006 -10.383 1.00 0.00 C ATOM 151 O CYS A 11 -1.419 -2.880 -10.694 1.00 0.00 O ATOM 152 CB CYS A 11 -2.477 0.177 -11.634 1.00 0.00 C ATOM 153 SG CYS A 11 -2.563 1.984 -11.506 1.00 0.00 S ATOM 0 H CYS A 11 -0.005 -0.515 -11.412 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.221 -0.062 -9.522 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.911 -0.082 -12.528 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.486 -0.211 -11.772 1.00 0.00 H new ATOM 158 N LYS A 12 -3.478 -2.270 -9.986 1.00 0.00 N ATOM 159 CA LYS A 12 -4.063 -3.600 -9.916 1.00 0.00 C ATOM 160 C LYS A 12 -5.568 -3.518 -10.182 1.00 0.00 C ATOM 161 O LYS A 12 -6.145 -2.431 -10.202 1.00 0.00 O ATOM 162 CB LYS A 12 -3.713 -4.276 -8.577 1.00 0.00 C ATOM 163 CG LYS A 12 -4.051 -3.484 -7.300 1.00 0.00 C ATOM 164 CD LYS A 12 -5.540 -3.386 -6.925 1.00 0.00 C ATOM 165 CE LYS A 12 -6.248 -4.737 -6.763 1.00 0.00 C ATOM 166 NZ LYS A 12 -5.599 -5.579 -5.744 1.00 0.00 N ATOM 0 H LYS A 12 -4.125 -1.536 -9.697 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.638 -4.235 -10.693 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.232 -5.234 -8.532 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.645 -4.492 -8.572 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.519 -3.940 -6.465 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.661 -2.473 -7.413 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.630 -2.829 -5.992 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.057 -2.809 -7.692 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.289 -4.570 -6.487 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.252 -5.262 -7.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.137 -6.462 -5.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.629 -5.802 -6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.572 -5.069 -4.838 1.00 0.00 H new HETATM 180 N NH2 A 13 -6.207 -4.667 -10.407 1.00 0.00 N TER 183 NH2 A 13