USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 ASP N :NH3+ 176:sc= 0.618 (180deg=0.6) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.862 K(o=-0.86,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.284 -5.468 6.039 1.00 0.12 N ATOM 2 CA ASP A 1 -1.289 -5.347 4.951 1.00 0.13 C ATOM 3 C ASP A 1 -0.999 -3.886 4.604 1.00 0.10 C ATOM 4 O ASP A 1 -0.447 -3.594 3.549 1.00 0.14 O ATOM 5 CB ASP A 1 -1.750 -6.121 3.706 1.00 0.28 C ATOM 6 CG ASP A 1 -1.896 -7.605 4.021 1.00 0.42 C ATOM 7 OD1 ASP A 1 -1.712 -7.921 5.219 1.00 1.52 O ATOM 8 OD2 ASP A 1 -2.229 -8.368 3.095 1.00 1.62 O ATOM 0 H1 ASP A 1 -2.504 -6.472 6.198 1.00 0.12 H new ATOM 0 H2 ASP A 1 -1.896 -5.056 6.911 1.00 0.12 H new ATOM 0 H3 ASP A 1 -3.153 -4.962 5.773 1.00 0.12 H new ATOM 0 HA ASP A 1 -0.358 -5.787 5.309 1.00 0.13 H new ATOM 0 HB2 ASP A 1 -2.702 -5.723 3.355 1.00 0.28 H new ATOM 0 HB3 ASP A 1 -1.030 -5.984 2.899 1.00 0.28 H new ATOM 15 N ARG A 2 -1.318 -2.922 5.479 1.00 0.07 N ATOM 16 CA ARG A 2 -1.198 -1.510 5.142 1.00 0.08 C ATOM 17 C ARG A 2 0.175 -1.014 5.582 1.00 0.11 C ATOM 18 O ARG A 2 0.301 0.002 6.253 1.00 0.19 O ATOM 19 CB ARG A 2 -2.360 -0.713 5.758 1.00 0.11 C ATOM 20 CG ARG A 2 -2.470 0.690 5.137 1.00 0.23 C ATOM 21 CD ARG A 2 -3.615 1.488 5.773 1.00 0.18 C ATOM 22 NE ARG A 2 -4.903 1.262 5.096 1.00 2.15 N ATOM 23 CZ ARG A 2 -6.078 1.765 5.504 1.00 2.91 C ATOM 24 NH1 ARG A 2 -6.159 2.421 6.662 1.00 2.34 N ATOM 25 NH2 ARG A 2 -7.168 1.617 4.749 1.00 4.88 N ATOM 0 H ARG A 2 -1.660 -3.101 6.423 1.00 0.07 H new ATOM 0 HA ARG A 2 -1.271 -1.363 4.064 1.00 0.08 H new ATOM 0 HB2 ARG A 2 -3.294 -1.254 5.607 1.00 0.11 H new ATOM 0 HB3 ARG A 2 -2.213 -0.626 6.834 1.00 0.11 H new ATOM 0 HG2 ARG A 2 -1.530 1.226 5.273 1.00 0.23 H new ATOM 0 HG3 ARG A 2 -2.636 0.604 4.063 1.00 0.23 H new ATOM 0 HD2 ARG A 2 -3.707 1.212 6.823 1.00 0.18 H new ATOM 0 HD3 ARG A 2 -3.374 2.551 5.743 1.00 0.18 H new ATOM 0 HE ARG A 2 -4.902 0.682 4.257 1.00 2.15 H new ATOM 0 HH11 ARG A 2 -5.327 2.541 7.239 1.00 2.34 H new ATOM 0 HH12 ARG A 2 -7.053 2.803 6.970 1.00 2.34 H new ATOM 0 HH21 ARG A 2 -7.109 1.121 3.860 1.00 4.88 H new ATOM 0 HH22 ARG A 2 -8.060 2.000 5.061 1.00 4.88 H new ATOM 39 N VAL A 3 1.204 -1.758 5.192 1.00 0.10 N ATOM 40 CA VAL A 3 2.590 -1.375 5.368 1.00 0.13 C ATOM 41 C VAL A 3 3.151 -0.907 4.033 1.00 0.13 C ATOM 42 O VAL A 3 4.062 -0.087 3.997 1.00 0.17 O ATOM 43 CB VAL A 3 3.364 -2.550 5.988 1.00 0.17 C ATOM 44 CG1 VAL A 3 4.885 -2.366 5.935 1.00 0.24 C ATOM 45 CG2 VAL A 3 2.923 -2.710 7.448 1.00 0.19 C ATOM 0 H VAL A 3 1.090 -2.663 4.735 1.00 0.10 H new ATOM 0 HA VAL A 3 2.688 -0.538 6.059 1.00 0.13 H new ATOM 0 HB VAL A 3 3.134 -3.440 5.401 1.00 0.17 H new ATOM 0 HG11 VAL A 3 5.372 -3.229 6.388 1.00 0.24 H new ATOM 0 HG12 VAL A 3 5.204 -2.273 4.897 1.00 0.24 H new ATOM 0 HG13 VAL A 3 5.162 -1.465 6.482 1.00 0.24 H new ATOM 0 HG21 VAL A 3 3.463 -3.540 7.902 1.00 0.19 H new ATOM 0 HG22 VAL A 3 3.139 -1.793 7.996 1.00 0.19 H new ATOM 0 HG23 VAL A 3 1.852 -2.911 7.485 1.00 0.19 H new ATOM 55 N TYR A 4 2.602 -1.407 2.926 1.00 0.11 N ATOM 56 CA TYR A 4 3.112 -1.103 1.611 1.00 0.14 C ATOM 57 C TYR A 4 1.959 -1.153 0.630 1.00 0.13 C ATOM 58 O TYR A 4 1.688 -2.185 0.028 1.00 0.19 O ATOM 59 CB TYR A 4 4.201 -2.122 1.282 1.00 0.20 C ATOM 60 CG TYR A 4 4.650 -2.112 -0.167 1.00 0.34 C ATOM 61 CD1 TYR A 4 5.053 -0.910 -0.776 1.00 1.40 C ATOM 62 CD2 TYR A 4 4.589 -3.296 -0.925 1.00 1.66 C ATOM 63 CE1 TYR A 4 5.386 -0.889 -2.141 1.00 1.40 C ATOM 64 CE2 TYR A 4 4.927 -3.285 -2.287 1.00 1.76 C ATOM 65 CZ TYR A 4 5.330 -2.078 -2.903 1.00 0.67 C ATOM 66 OH TYR A 4 5.638 -2.042 -4.229 1.00 0.84 O ATOM 0 H TYR A 4 1.795 -2.031 2.927 1.00 0.11 H new ATOM 0 HA TYR A 4 3.551 -0.107 1.558 1.00 0.14 H new ATOM 0 HB2 TYR A 4 5.065 -1.931 1.919 1.00 0.20 H new ATOM 0 HB3 TYR A 4 3.836 -3.119 1.530 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.107 -0.002 -0.194 1.00 1.40 H new ATOM 0 HD2 TYR A 4 4.280 -4.219 -0.456 1.00 1.66 H new ATOM 0 HE1 TYR A 4 5.685 0.037 -2.609 1.00 1.40 H new ATOM 0 HE2 TYR A 4 4.879 -4.197 -2.864 1.00 1.76 H new ATOM 0 HH TYR A 4 5.552 -2.941 -4.609 1.00 0.84 H new ATOM 76 N ILE A 5 1.273 -0.020 0.492 1.00 0.10 N ATOM 77 CA ILE A 5 0.153 0.128 -0.414 1.00 0.12 C ATOM 78 C ILE A 5 0.565 1.181 -1.418 1.00 0.16 C ATOM 79 O ILE A 5 1.031 2.251 -1.032 1.00 0.18 O ATOM 80 CB ILE A 5 -1.121 0.526 0.356 1.00 0.12 C ATOM 81 CG1 ILE A 5 -1.467 -0.529 1.413 1.00 0.12 C ATOM 82 CG2 ILE A 5 -2.327 0.709 -0.582 1.00 0.17 C ATOM 83 CD1 ILE A 5 -1.564 -1.925 0.803 1.00 0.17 C ATOM 0 H ILE A 5 1.488 0.828 1.017 1.00 0.10 H new ATOM 0 HA ILE A 5 -0.087 -0.807 -0.920 1.00 0.12 H new ATOM 0 HB ILE A 5 -0.910 1.480 0.840 1.00 0.12 H new ATOM 0 HG12 ILE A 5 -0.707 -0.525 2.194 1.00 0.12 H new ATOM 0 HG13 ILE A 5 -2.414 -0.272 1.888 1.00 0.12 H new ATOM 0 HG21 ILE A 5 -3.203 0.989 0.003 1.00 0.17 H new ATOM 0 HG22 ILE A 5 -2.108 1.493 -1.307 1.00 0.17 H new ATOM 0 HG23 ILE A 5 -2.525 -0.226 -1.107 1.00 0.17 H new ATOM 0 HD11 ILE A 5 -1.811 -2.646 1.582 1.00 0.17 H new ATOM 0 HD12 ILE A 5 -2.342 -1.935 0.040 1.00 0.17 H new ATOM 0 HD13 ILE A 5 -0.609 -2.192 0.351 1.00 0.17 H new ATOM 95 N HIS A 6 0.385 0.875 -2.699 1.00 0.18 N ATOM 96 CA HIS A 6 0.704 1.784 -3.777 1.00 0.24 C ATOM 97 C HIS A 6 -0.580 1.999 -4.585 1.00 0.29 C ATOM 98 O HIS A 6 -0.823 1.336 -5.586 1.00 0.44 O ATOM 99 CB HIS A 6 1.885 1.219 -4.583 1.00 0.31 C ATOM 100 CG HIS A 6 1.695 -0.199 -5.060 1.00 0.36 C ATOM 101 ND1 HIS A 6 0.895 -0.575 -6.109 1.00 0.36 N ATOM 102 CD2 HIS A 6 2.163 -1.341 -4.466 1.00 0.42 C ATOM 103 CE1 HIS A 6 0.825 -1.910 -6.110 1.00 0.44 C ATOM 104 NE2 HIS A 6 1.599 -2.429 -5.142 1.00 0.48 N ATOM 0 H HIS A 6 0.010 -0.020 -3.013 1.00 0.18 H new ATOM 0 HA HIS A 6 1.036 2.762 -3.428 1.00 0.24 H new ATOM 0 HB2 HIS A 6 2.058 1.860 -5.448 1.00 0.31 H new ATOM 0 HB3 HIS A 6 2.783 1.265 -3.968 1.00 0.31 H new ATOM 0 HD1 HIS A 6 0.436 0.052 -6.770 1.00 0.36 H new ATOM 0 HD2 HIS A 6 2.843 -1.393 -3.629 1.00 0.42 H new ATOM 0 HE1 HIS A 6 0.227 -2.492 -6.796 1.00 0.44 H new ATOM 112 N PRO A 7 -1.472 2.886 -4.140 1.00 0.23 N ATOM 113 CA PRO A 7 -2.718 3.151 -4.838 1.00 0.28 C ATOM 114 C PRO A 7 -2.435 4.142 -5.970 1.00 0.32 C ATOM 115 O PRO A 7 -2.900 5.280 -5.941 1.00 0.59 O ATOM 116 CB PRO A 7 -3.641 3.704 -3.752 1.00 0.29 C ATOM 117 CG PRO A 7 -2.679 4.439 -2.817 1.00 0.26 C ATOM 118 CD PRO A 7 -1.363 3.672 -2.930 1.00 0.19 C ATOM 0 HA PRO A 7 -3.178 2.284 -5.312 1.00 0.28 H new ATOM 0 HB2 PRO A 7 -4.392 4.376 -4.166 1.00 0.29 H new ATOM 0 HB3 PRO A 7 -4.176 2.908 -3.234 1.00 0.29 H new ATOM 0 HG2 PRO A 7 -2.557 5.480 -3.114 1.00 0.26 H new ATOM 0 HG3 PRO A 7 -3.049 4.442 -1.792 1.00 0.26 H new ATOM 0 HD2 PRO A 7 -0.515 4.355 -2.981 1.00 0.19 H new ATOM 0 HD3 PRO A 7 -1.206 3.033 -2.061 1.00 0.19 H new ATOM 126 N PHE A 8 -1.620 3.718 -6.937 1.00 0.24 N ATOM 127 CA PHE A 8 -1.192 4.490 -8.088 1.00 0.34 C ATOM 128 C PHE A 8 -0.769 3.517 -9.184 1.00 1.40 C ATOM 129 O PHE A 8 -0.602 2.321 -8.847 1.00 2.82 O ATOM 130 CB PHE A 8 -0.037 5.423 -7.697 1.00 1.77 C ATOM 131 CG PHE A 8 -0.365 6.881 -7.930 1.00 2.78 C ATOM 132 CD1 PHE A 8 -0.171 7.444 -9.204 1.00 3.06 C ATOM 133 CD2 PHE A 8 -0.900 7.664 -6.891 1.00 4.13 C ATOM 134 CE1 PHE A 8 -0.488 8.796 -9.431 1.00 3.91 C ATOM 135 CE2 PHE A 8 -1.219 9.014 -7.118 1.00 5.08 C ATOM 136 CZ PHE A 8 -1.009 9.581 -8.387 1.00 4.74 C ATOM 137 OXT PHE A 8 -0.599 3.994 -10.325 1.00 2.46 O ATOM 0 H PHE A 8 -1.224 2.778 -6.931 1.00 0.24 H new ATOM 0 HA PHE A 8 -2.007 5.114 -8.454 1.00 0.34 H new ATOM 0 HB2 PHE A 8 0.207 5.273 -6.645 1.00 1.77 H new ATOM 0 HB3 PHE A 8 0.851 5.157 -8.271 1.00 1.77 H new ATOM 0 HD1 PHE A 8 0.221 6.839 -10.008 1.00 3.06 H new ATOM 0 HD2 PHE A 8 -1.066 7.227 -5.917 1.00 4.13 H new ATOM 0 HE1 PHE A 8 -0.331 9.231 -10.407 1.00 3.91 H new ATOM 0 HE2 PHE A 8 -1.625 9.615 -6.318 1.00 5.08 H new ATOM 0 HZ PHE A 8 -1.248 10.620 -8.560 1.00 4.74 H new