USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 CYS N :NH3+ 146:sc= 0.0834 (180deg=0.00122) USER MOD Single : A 2 THR OG1 : rot -55:sc= 0.813 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.551 X(o=-0.55,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.303 -3.030 1.358 1.00 0.54 N ATOM 2 CA CYS A 1 1.337 -2.039 1.088 1.00 62.31 C ATOM 3 C CYS A 1 2.583 -2.698 0.506 1.00 61.44 C ATOM 4 O CYS A 1 2.766 -3.912 0.611 1.00 70.24 O ATOM 5 CB CYS A 1 1.697 -1.286 2.370 1.00 45.13 C ATOM 6 SG CYS A 1 0.352 -0.246 3.025 1.00 0.31 S ATOM 0 H1 CYS A 1 -0.235 -2.749 2.203 1.00 0.54 H new ATOM 0 H2 CYS A 1 -0.340 -3.092 0.543 1.00 0.54 H new ATOM 0 H3 CYS A 1 0.745 -3.957 1.521 1.00 0.54 H new ATOM 0 HA CYS A 1 0.946 -1.332 0.356 1.00 62.31 H new ATOM 0 HB2 CYS A 1 1.988 -2.008 3.133 1.00 45.13 H new ATOM 0 HB3 CYS A 1 2.567 -0.658 2.177 1.00 45.13 H new ATOM 10 N THR A 2 3.442 -1.890 -0.109 1.00 74.12 N ATOM 11 CA THR A 2 4.670 -2.395 -0.710 1.00 62.03 C ATOM 12 C THR A 2 5.891 -1.968 0.098 1.00 60.25 C ATOM 13 O THR A 2 5.772 -1.558 1.251 1.00 54.05 O ATOM 14 CB THR A 2 4.831 -1.901 -2.161 1.00 23.04 C ATOM 15 OG1 THR A 2 5.198 -0.517 -2.169 1.00 74.13 O ATOM 16 CG2 THR A 2 3.540 -2.093 -2.943 1.00 63.02 C ATOM 0 H THR A 2 3.309 -0.883 -0.204 1.00 74.12 H new ATOM 0 HA THR A 2 4.598 -3.483 -0.711 1.00 62.03 H new ATOM 0 HB THR A 2 5.617 -2.487 -2.637 1.00 23.04 H new ATOM 0 HG1 THR A 2 4.539 -0.001 -1.660 1.00 74.13 H new ATOM 0 HG21 THR A 2 3.677 -1.737 -3.964 1.00 63.02 H new ATOM 0 HG22 THR A 2 3.278 -3.151 -2.959 1.00 63.02 H new ATOM 0 HG23 THR A 2 2.739 -1.528 -2.467 1.00 63.02 H new ATOM 24 N ALA A 3 7.066 -2.067 -0.518 1.00 20.05 N ATOM 25 CA ALA A 3 8.308 -1.690 0.143 1.00 42.53 C ATOM 26 C ALA A 3 9.134 -0.753 -0.733 1.00 74.30 C ATOM 27 O ALA A 3 10.230 -1.103 -1.172 1.00 4.31 O ATOM 28 CB ALA A 3 9.115 -2.929 0.499 1.00 60.42 C ATOM 0 H ALA A 3 7.182 -2.405 -1.473 1.00 20.05 H new ATOM 0 HA ALA A 3 8.054 -1.159 1.061 1.00 42.53 H new ATOM 0 HB1 ALA A 3 10.040 -2.631 0.992 1.00 60.42 H new ATOM 0 HB2 ALA A 3 8.534 -3.562 1.170 1.00 60.42 H new ATOM 0 HB3 ALA A 3 9.350 -3.483 -0.410 1.00 60.42 H new ATOM 34 N SER A 4 8.599 0.438 -0.986 1.00 43.01 N ATOM 35 CA SER A 4 9.284 1.424 -1.814 1.00 22.42 C ATOM 36 C SER A 4 9.646 2.660 -0.998 1.00 43.02 C ATOM 37 O SER A 4 9.185 2.830 0.130 1.00 23.13 O ATOM 38 CB SER A 4 8.407 1.821 -3.002 1.00 2.12 C ATOM 39 OG SER A 4 9.195 2.115 -4.142 1.00 33.55 O ATOM 0 H SER A 4 7.693 0.743 -0.629 1.00 43.01 H new ATOM 0 HA SER A 4 10.204 0.974 -2.186 1.00 22.42 H new ATOM 0 HB2 SER A 4 7.715 1.011 -3.234 1.00 2.12 H new ATOM 0 HB3 SER A 4 7.804 2.690 -2.739 1.00 2.12 H new ATOM 0 HG SER A 4 8.611 2.364 -4.888 1.00 33.55 H new ATOM 44 N ILE A 5 10.478 3.521 -1.577 1.00 14.22 N ATOM 45 CA ILE A 5 10.902 4.742 -0.905 1.00 41.21 C ATOM 46 C ILE A 5 10.659 5.965 -1.784 1.00 45.22 C ATOM 47 O ILE A 5 11.375 6.217 -2.752 1.00 42.21 O ATOM 48 CB ILE A 5 12.393 4.686 -0.524 1.00 22.14 C ATOM 49 CG1 ILE A 5 12.828 6.004 0.121 1.00 55.32 C ATOM 50 CG2 ILE A 5 13.242 4.385 -1.750 1.00 22.20 C ATOM 51 CD1 ILE A 5 13.295 5.852 1.551 1.00 55.12 C ATOM 0 H ILE A 5 10.871 3.394 -2.510 1.00 14.22 H new ATOM 0 HA ILE A 5 10.306 4.826 0.004 1.00 41.21 H new ATOM 0 HB ILE A 5 12.537 3.884 0.200 1.00 22.14 H new ATOM 0 HG12 ILE A 5 13.633 6.441 -0.471 1.00 55.32 H new ATOM 0 HG13 ILE A 5 11.994 6.706 0.092 1.00 55.32 H new ATOM 0 HG21 ILE A 5 14.293 4.349 -1.465 1.00 22.20 H new ATOM 0 HG22 ILE A 5 12.947 3.424 -2.170 1.00 22.20 H new ATOM 0 HG23 ILE A 5 13.095 5.167 -2.495 1.00 22.20 H new ATOM 0 HD11 ILE A 5 13.588 6.826 1.944 1.00 55.12 H new ATOM 0 HD12 ILE A 5 12.485 5.445 2.157 1.00 55.12 H new ATOM 0 HD13 ILE A 5 14.149 5.176 1.585 1.00 55.12 H new ATOM 62 N PRO A 6 9.624 6.746 -1.437 1.00 64.13 N ATOM 63 CA PRO A 6 8.765 6.456 -0.285 1.00 54.21 C ATOM 64 C PRO A 6 7.889 5.228 -0.511 1.00 72.42 C ATOM 65 O PRO A 6 7.774 4.713 -1.624 1.00 33.41 O ATOM 66 CB PRO A 6 7.900 7.713 -0.163 1.00 65.43 C ATOM 67 CG PRO A 6 7.877 8.293 -1.535 1.00 44.43 C ATOM 68 CD PRO A 6 9.215 7.971 -2.142 1.00 10.44 C ATOM 0 HA PRO A 6 9.345 6.232 0.610 1.00 54.21 H new ATOM 0 HB2 PRO A 6 6.895 7.470 0.181 1.00 65.43 H new ATOM 0 HB3 PRO A 6 8.321 8.415 0.556 1.00 65.43 H new ATOM 0 HG2 PRO A 6 7.067 7.866 -2.126 1.00 44.43 H new ATOM 0 HG3 PRO A 6 7.713 9.370 -1.501 1.00 44.43 H new ATOM 0 HD2 PRO A 6 9.140 7.810 -3.217 1.00 10.44 H new ATOM 0 HD3 PRO A 6 9.930 8.780 -1.990 1.00 10.44 H new ATOM 73 N PRO A 7 7.254 4.746 0.568 1.00 24.50 N ATOM 74 CA PRO A 7 6.377 3.573 0.511 1.00 25.03 C ATOM 75 C PRO A 7 5.083 3.854 -0.245 1.00 22.43 C ATOM 76 O PRO A 7 4.510 4.938 -0.133 1.00 22.43 O ATOM 77 CB PRO A 7 6.082 3.280 1.985 1.00 62.34 C ATOM 78 CG PRO A 7 6.258 4.590 2.674 1.00 71.43 C ATOM 79 CD PRO A 7 7.346 5.309 1.926 1.00 11.52 C ATOM 0 HA PRO A 7 6.841 2.741 -0.019 1.00 25.03 H new ATOM 0 HB2 PRO A 7 5.071 2.896 2.118 1.00 62.34 H new ATOM 0 HB3 PRO A 7 6.763 2.528 2.383 1.00 62.34 H new ATOM 0 HG2 PRO A 7 5.332 5.164 2.663 1.00 71.43 H new ATOM 0 HG3 PRO A 7 6.532 4.447 3.719 1.00 71.43 H new ATOM 0 HD2 PRO A 7 7.189 6.388 1.926 1.00 11.52 H new ATOM 0 HD3 PRO A 7 8.325 5.130 2.370 1.00 11.52 H new ATOM 84 N ILE A 8 4.628 2.869 -1.014 1.00 22.22 N ATOM 85 CA ILE A 8 3.401 3.010 -1.788 1.00 3.14 C ATOM 86 C ILE A 8 2.494 1.798 -1.605 1.00 33.40 C ATOM 87 O ILE A 8 2.949 0.654 -1.662 1.00 5.41 O ATOM 88 CB ILE A 8 3.698 3.195 -3.287 1.00 22.02 C ATOM 89 CG1 ILE A 8 2.424 2.996 -4.110 1.00 50.34 C ATOM 90 CG2 ILE A 8 4.781 2.223 -3.736 1.00 44.13 C ATOM 91 CD1 ILE A 8 2.262 1.592 -4.644 1.00 31.02 C ATOM 0 H ILE A 8 5.091 1.966 -1.117 1.00 22.22 H new ATOM 0 HA ILE A 8 2.893 3.900 -1.416 1.00 3.14 H new ATOM 0 HB ILE A 8 4.058 4.211 -3.448 1.00 22.02 H new ATOM 0 HG12 ILE A 8 1.560 3.243 -3.493 1.00 50.34 H new ATOM 0 HG13 ILE A 8 2.429 3.695 -4.946 1.00 50.34 H new ATOM 0 HG21 ILE A 8 4.980 2.366 -4.798 1.00 44.13 H new ATOM 0 HG22 ILE A 8 5.693 2.407 -3.168 1.00 44.13 H new ATOM 0 HG23 ILE A 8 4.446 1.200 -3.564 1.00 44.13 H new ATOM 0 HD11 ILE A 8 1.337 1.525 -5.217 1.00 31.02 H new ATOM 0 HD12 ILE A 8 3.107 1.348 -5.288 1.00 31.02 H new ATOM 0 HD13 ILE A 8 2.225 0.888 -3.812 1.00 31.02 H new ATOM 102 N CYS A 9 1.209 2.054 -1.389 1.00 71.02 N ATOM 103 CA CYS A 9 0.237 0.984 -1.199 1.00 54.41 C ATOM 104 C CYS A 9 -0.644 0.825 -2.437 1.00 1.40 C ATOM 105 O CYS A 9 -0.815 1.763 -3.215 1.00 51.53 O ATOM 106 CB CYS A 9 -0.634 1.269 0.026 1.00 75.30 C ATOM 107 SG CYS A 9 0.252 1.139 1.612 1.00 62.21 S ATOM 0 H CYS A 9 0.816 2.994 -1.341 1.00 71.02 H new ATOM 0 HA CYS A 9 0.783 0.054 -1.040 1.00 54.41 H new ATOM 0 HB2 CYS A 9 -1.052 2.272 -0.064 1.00 75.30 H new ATOM 0 HB3 CYS A 9 -1.473 0.573 0.032 1.00 75.30 H new ATOM 111 N HIS A 10 -1.200 -0.369 -2.610 1.00 32.04 N ATOM 112 CA HIS A 10 -2.063 -0.653 -3.751 1.00 11.51 C ATOM 113 C HIS A 10 -3.374 -1.288 -3.296 1.00 32.23 C ATOM 114 O HIS A 10 -4.007 -2.034 -4.044 1.00 72.13 O ATOM 115 CB HIS A 10 -1.351 -1.576 -4.740 1.00 50.31 C ATOM 116 CG HIS A 10 -0.869 -2.854 -4.126 1.00 53.25 C ATOM 117 ND1 HIS A 10 0.462 -3.214 -4.087 1.00 1.23 N ATOM 118 CD2 HIS A 10 -1.546 -3.857 -3.523 1.00 14.43 C ATOM 119 CE1 HIS A 10 0.580 -4.386 -3.488 1.00 63.25 C ATOM 120 NE2 HIS A 10 -0.625 -4.797 -3.135 1.00 24.30 N ATOM 0 H HIS A 10 -1.069 -1.156 -1.975 1.00 32.04 H new ATOM 0 HA HIS A 10 -2.290 0.291 -4.247 1.00 11.51 H new ATOM 0 HB2 HIS A 10 -2.030 -1.810 -5.560 1.00 50.31 H new ATOM 0 HB3 HIS A 10 -0.501 -1.047 -5.171 1.00 50.31 H new ATOM 0 HD2 HIS A 10 -2.614 -3.909 -3.374 1.00 14.43 H new ATOM 0 HE1 HIS A 10 1.504 -4.918 -3.316 1.00 63.25 H new ATOM 0 HE2 HIS A 10 -0.836 -5.671 -2.653 1.00 24.30 H new