USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 VAL N :NH3+ -163:sc= -0.0803 (180deg=-0.544) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.148 -1.120 -1.313 1.00 0.00 N ATOM 2 CA VAL A 1 2.248 -0.911 -0.380 1.00 0.00 C ATOM 3 C VAL A 1 3.499 -1.657 -0.830 1.00 0.00 C ATOM 4 O VAL A 1 4.571 -1.067 -0.967 1.00 0.00 O ATOM 5 CB VAL A 1 1.873 -1.370 1.042 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.031 -1.136 2.001 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.620 -0.652 1.520 1.00 0.00 C ATOM 0 H1 VAL A 1 0.418 -0.396 -1.157 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.502 -1.050 -2.288 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.738 -2.064 -1.161 1.00 0.00 H new ATOM 0 HA VAL A 1 2.452 0.160 -0.366 1.00 0.00 H new ATOM 0 HB VAL A 1 1.664 -2.439 1.017 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.748 -1.466 3.001 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.901 -1.700 1.665 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.275 -0.074 2.025 1.00 0.00 H new ATOM 0 HG21 VAL A 1 0.369 -0.988 2.526 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.798 0.423 1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.207 -0.876 0.846 1.00 0.00 H new ATOM 17 N ASP A 2 3.355 -2.958 -1.058 1.00 0.00 N ATOM 18 CA ASP A 2 4.474 -3.786 -1.494 1.00 0.00 C ATOM 19 C ASP A 2 5.090 -3.235 -2.777 1.00 0.00 C ATOM 20 O ASP A 2 4.510 -3.355 -3.857 1.00 0.00 O ATOM 21 CB ASP A 2 4.013 -5.228 -1.714 1.00 0.00 C ATOM 22 CG ASP A 2 5.174 -6.182 -1.914 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.642 -6.314 -3.065 1.00 0.00 O ATOM 24 OD2 ASP A 2 5.616 -6.796 -0.921 1.00 0.00 O ATOM 0 H ASP A 2 2.475 -3.462 -0.948 1.00 0.00 H new ATOM 0 HA ASP A 2 5.233 -3.770 -0.712 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.423 -5.553 -0.857 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.359 -5.269 -2.585 1.00 0.00 H new ATOM 29 N ILE A 3 6.266 -2.631 -2.650 1.00 0.00 N ATOM 30 CA ILE A 3 6.960 -2.062 -3.798 1.00 0.00 C ATOM 31 C ILE A 3 8.008 -3.028 -4.341 1.00 0.00 C ATOM 32 O ILE A 3 9.046 -2.610 -4.855 1.00 0.00 O ATOM 33 CB ILE A 3 7.644 -0.729 -3.440 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.651 -0.937 -2.306 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.605 0.311 -3.048 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.591 0.232 -2.112 1.00 0.00 C ATOM 0 H ILE A 3 6.758 -2.523 -1.763 1.00 0.00 H new ATOM 0 HA ILE A 3 6.206 -1.879 -4.563 1.00 0.00 H new ATOM 0 HB ILE A 3 8.181 -0.366 -4.316 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.109 -1.115 -1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.236 -1.834 -2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.104 1.247 -2.798 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.922 0.475 -3.881 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.044 -0.043 -2.183 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.276 0.016 -1.293 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.160 0.397 -3.027 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.015 1.127 -1.876 1.00 0.00 H new ATOM 48 N HIS A 4 7.728 -4.322 -4.226 1.00 0.00 N ATOM 49 CA HIS A 4 8.645 -5.349 -4.708 1.00 0.00 C ATOM 50 C HIS A 4 8.029 -6.128 -5.866 1.00 0.00 C ATOM 51 O HIS A 4 6.807 -6.229 -5.978 1.00 0.00 O ATOM 52 CB HIS A 4 9.015 -6.305 -3.574 1.00 0.00 C ATOM 53 CG HIS A 4 10.347 -6.965 -3.758 1.00 0.00 C ATOM 54 ND1 HIS A 4 10.497 -8.210 -4.330 1.00 0.00 N ATOM 55 CD2 HIS A 4 11.594 -6.545 -3.442 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.779 -8.528 -4.358 1.00 0.00 C ATOM 57 NE2 HIS A 4 12.466 -7.534 -3.825 1.00 0.00 N ATOM 0 H HIS A 4 6.873 -4.685 -3.803 1.00 0.00 H new ATOM 0 HA HIS A 4 9.548 -4.855 -5.066 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.018 -5.755 -2.633 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.246 -7.073 -3.492 1.00 0.00 H new ATOM 0 HD2 HIS A 4 11.855 -5.607 -2.975 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.194 -9.445 -4.750 1.00 0.00 H new ATOM 0 HE2 HIS A 4 13.480 -7.506 -3.716 1.00 0.00 H new ATOM 65 N VAL A 5 8.882 -6.677 -6.724 1.00 0.00 N ATOM 66 CA VAL A 5 8.421 -7.448 -7.873 1.00 0.00 C ATOM 67 C VAL A 5 7.725 -8.730 -7.431 1.00 0.00 C ATOM 68 O VAL A 5 7.488 -8.941 -6.242 1.00 0.00 O ATOM 69 CB VAL A 5 9.588 -7.807 -8.812 1.00 0.00 C ATOM 70 CG1 VAL A 5 10.338 -6.554 -9.237 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.526 -8.798 -8.140 1.00 0.00 C ATOM 0 H VAL A 5 9.896 -6.602 -6.646 1.00 0.00 H new ATOM 0 HA VAL A 5 7.711 -6.820 -8.412 1.00 0.00 H new ATOM 0 HB VAL A 5 9.180 -8.277 -9.707 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.159 -6.828 -9.900 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.657 -5.883 -9.761 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.736 -6.052 -8.355 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.345 -9.041 -8.817 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.928 -8.357 -7.228 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.978 -9.707 -7.893 1.00 0.00 H new ATOM 81 N TRP A 6 7.401 -9.583 -8.396 1.00 0.00 N ATOM 82 CA TRP A 6 6.732 -10.846 -8.106 1.00 0.00 C ATOM 83 C TRP A 6 7.730 -11.892 -7.620 1.00 0.00 C ATOM 84 O TRP A 6 8.652 -12.267 -8.345 1.00 0.00 O ATOM 85 CB TRP A 6 6.003 -11.358 -9.349 1.00 0.00 C ATOM 86 CG TRP A 6 4.720 -12.067 -9.036 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.557 -13.403 -8.805 1.00 0.00 C ATOM 88 CD2 TRP A 6 3.421 -11.476 -8.922 1.00 0.00 C ATOM 89 NE1 TRP A 6 3.234 -13.678 -8.554 1.00 0.00 N ATOM 90 CE2 TRP A 6 2.517 -12.513 -8.619 1.00 0.00 C ATOM 91 CE3 TRP A 6 2.933 -10.172 -9.044 1.00 0.00 C ATOM 92 CZ2 TRP A 6 1.156 -12.285 -8.438 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.582 -9.947 -8.864 1.00 0.00 C ATOM 94 CH2 TRP A 6 0.706 -10.998 -8.563 1.00 0.00 C ATOM 0 H TRP A 6 7.591 -9.423 -9.385 1.00 0.00 H new ATOM 0 HA TRP A 6 6.005 -10.669 -7.314 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.793 -10.517 -10.010 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.661 -12.036 -9.894 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.351 -14.135 -8.818 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.849 -14.601 -8.352 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.600 -9.355 -9.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.479 -13.094 -8.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.194 -8.943 -8.957 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.345 -10.789 -8.427 1.00 0.00 H new ATOM 105 N ASP A 7 7.541 -12.358 -6.391 1.00 0.00 N ATOM 106 CA ASP A 7 8.424 -13.362 -5.809 1.00 0.00 C ATOM 107 C ASP A 7 8.353 -14.668 -6.593 1.00 0.00 C ATOM 108 O ASP A 7 7.271 -15.206 -6.826 1.00 0.00 O ATOM 109 CB ASP A 7 8.055 -13.610 -4.346 1.00 0.00 C ATOM 110 CG ASP A 7 8.381 -12.425 -3.457 1.00 0.00 C ATOM 111 OD1 ASP A 7 8.934 -11.431 -3.973 1.00 0.00 O ATOM 112 OD2 ASP A 7 8.083 -12.492 -2.247 1.00 0.00 O ATOM 0 H ASP A 7 6.784 -12.056 -5.778 1.00 0.00 H new ATOM 0 HA ASP A 7 9.445 -12.985 -5.859 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.990 -13.831 -4.276 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.588 -14.489 -3.984 1.00 0.00 H new ATOM 117 N GLY A 8 9.514 -15.173 -6.999 1.00 0.00 N ATOM 118 CA GLY A 8 9.561 -16.412 -7.754 1.00 0.00 C ATOM 119 C GLY A 8 9.887 -16.187 -9.217 1.00 0.00 C ATOM 120 O GLY A 8 9.571 -17.020 -10.066 1.00 0.00 O ATOM 0 H GLY A 8 10.423 -14.746 -6.819 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.309 -17.073 -7.316 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.600 -16.920 -7.673 1.00 0.00 H new ATOM 124 N VAL A 9 10.519 -15.056 -9.514 1.00 0.00 N ATOM 125 CA VAL A 9 10.887 -14.723 -10.885 1.00 0.00 C ATOM 126 C VAL A 9 12.377 -14.942 -11.123 1.00 0.00 C ATOM 127 O VAL A 9 13.203 -14.655 -10.256 1.00 0.00 O ATOM 128 CB VAL A 9 10.534 -13.262 -11.222 1.00 0.00 C ATOM 129 CG1 VAL A 9 9.031 -13.043 -11.136 1.00 0.00 C ATOM 130 CG2 VAL A 9 11.274 -12.308 -10.297 1.00 0.00 C ATOM 0 H VAL A 9 10.787 -14.355 -8.823 1.00 0.00 H new ATOM 0 HA VAL A 9 10.317 -15.386 -11.535 1.00 0.00 H new ATOM 0 HB VAL A 9 10.849 -13.057 -12.245 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.800 -12.005 -11.377 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.526 -13.701 -11.844 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.688 -13.266 -10.126 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.013 -11.280 -10.549 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.992 -12.511 -9.264 1.00 0.00 H new ATOM 0 HG23 VAL A 9 12.349 -12.448 -10.414 1.00 0.00 H new TER 140 VAL A 9