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+ 138:sc= -0.367 (180deg=-0.545) USER MOD Single : A 4 HIS : no HD1:sc= -0.0335 K(o=-0.033,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.118 -1.159 -1.783 1.00 0.00 N ATOM 2 CA VAL A 1 0.823 -1.743 -2.730 1.00 0.00 C ATOM 3 C VAL A 1 2.178 -1.992 -2.076 1.00 0.00 C ATOM 4 O VAL A 1 2.396 -1.630 -0.919 1.00 0.00 O ATOM 5 CB VAL A 1 1.018 -0.837 -3.960 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.248 -0.800 -4.802 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.423 0.564 -3.530 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.659 -0.404 -2.252 1.00 0.00 H new ATOM 0 H2 VAL A 1 -0.771 -1.894 -1.445 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.404 -0.761 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 1 0.398 -2.694 -3.052 1.00 0.00 H new ATOM 0 HB VAL A 1 1.820 -1.251 -4.571 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.091 -0.155 -5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.490 -1.808 -5.140 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.072 -0.411 -4.204 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.557 1.191 -4.412 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.645 0.990 -2.897 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.359 0.517 -2.973 1.00 0.00 H new ATOM 17 N ASP A 2 3.085 -2.611 -2.823 1.00 0.00 N ATOM 18 CA ASP A 2 4.420 -2.906 -2.317 1.00 0.00 C ATOM 19 C ASP A 2 5.472 -2.692 -3.401 1.00 0.00 C ATOM 20 O ASP A 2 5.177 -2.786 -4.593 1.00 0.00 O ATOM 21 CB ASP A 2 4.487 -4.345 -1.801 1.00 0.00 C ATOM 22 CG ASP A 2 3.625 -4.559 -0.572 1.00 0.00 C ATOM 23 OD1 ASP A 2 4.005 -4.069 0.512 1.00 0.00 O ATOM 24 OD2 ASP A 2 2.571 -5.217 -0.695 1.00 0.00 O ATOM 0 H ASP A 2 2.920 -2.918 -3.781 1.00 0.00 H new ATOM 0 HA ASP A 2 4.628 -2.223 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.166 -5.026 -2.589 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.521 -4.595 -1.564 1.00 0.00 H new ATOM 29 N ILE A 3 6.699 -2.404 -2.979 1.00 0.00 N ATOM 30 CA ILE A 3 7.794 -2.177 -3.914 1.00 0.00 C ATOM 31 C ILE A 3 8.818 -3.304 -3.846 1.00 0.00 C ATOM 32 O ILE A 3 10.025 -3.060 -3.812 1.00 0.00 O ATOM 33 CB ILE A 3 8.502 -0.837 -3.637 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.976 -0.777 -2.184 1.00 0.00 C ATOM 35 CG2 ILE A 3 7.572 0.327 -3.945 1.00 0.00 C ATOM 36 CD1 ILE A 3 10.144 0.159 -1.968 1.00 0.00 C ATOM 0 H ILE A 3 6.959 -2.322 -1.996 1.00 0.00 H new ATOM 0 HA ILE A 3 7.356 -2.148 -4.912 1.00 0.00 H new ATOM 0 HB ILE A 3 9.374 -0.762 -4.287 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.146 -0.461 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.259 -1.779 -1.861 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.087 1.267 -3.744 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.279 0.291 -4.994 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.683 0.259 -3.317 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.427 0.151 -0.915 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.989 -0.168 -2.573 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.859 1.170 -2.260 1.00 0.00 H new ATOM 48 N HIS A 4 8.329 -4.540 -3.826 1.00 0.00 N ATOM 49 CA HIS A 4 9.203 -5.707 -3.764 1.00 0.00 C ATOM 50 C HIS A 4 8.799 -6.744 -4.808 1.00 0.00 C ATOM 51 O HIS A 4 7.635 -7.136 -4.890 1.00 0.00 O ATOM 52 CB HIS A 4 9.161 -6.328 -2.368 1.00 0.00 C ATOM 53 CG HIS A 4 10.161 -7.425 -2.170 1.00 0.00 C ATOM 54 ND1 HIS A 4 11.277 -7.578 -2.964 1.00 0.00 N ATOM 55 CD2 HIS A 4 10.209 -8.425 -1.259 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.968 -8.626 -2.552 1.00 0.00 C ATOM 57 NE2 HIS A 4 11.342 -9.157 -1.518 1.00 0.00 N ATOM 0 H HIS A 4 7.333 -4.760 -3.852 1.00 0.00 H new ATOM 0 HA HIS A 4 10.221 -5.380 -3.977 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.338 -5.548 -1.627 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.161 -6.721 -2.184 1.00 0.00 H new ATOM 0 HD2 HIS A 4 9.490 -8.612 -0.475 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.888 -8.987 -2.987 1.00 0.00 H new ATOM 0 HE2 HIS A 4 11.650 -9.978 -0.996 1.00 0.00 H new ATOM 65 N VAL A 5 9.768 -7.184 -5.604 1.00 0.00 N ATOM 66 CA VAL A 5 9.514 -8.176 -6.642 1.00 0.00 C ATOM 67 C VAL A 5 9.122 -9.518 -6.035 1.00 0.00 C ATOM 68 O VAL A 5 9.893 -10.121 -5.287 1.00 0.00 O ATOM 69 CB VAL A 5 10.746 -8.373 -7.544 1.00 0.00 C ATOM 70 CG1 VAL A 5 10.985 -7.137 -8.399 1.00 0.00 C ATOM 71 CG2 VAL A 5 11.974 -8.696 -6.706 1.00 0.00 C ATOM 0 H VAL A 5 10.737 -6.869 -5.550 1.00 0.00 H new ATOM 0 HA VAL A 5 8.689 -7.798 -7.245 1.00 0.00 H new ATOM 0 HB VAL A 5 10.556 -9.215 -8.209 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.860 -7.295 -9.030 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.113 -6.955 -9.027 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.154 -6.275 -7.753 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.835 -8.832 -7.360 1.00 0.00 H new ATOM 0 HG22 VAL A 5 12.169 -7.876 -6.015 1.00 0.00 H new ATOM 0 HG23 VAL A 5 11.799 -9.612 -6.142 1.00 0.00 H new ATOM 81 N TRP A 6 7.921 -9.981 -6.361 1.00 0.00 N ATOM 82 CA TRP A 6 7.427 -11.254 -5.849 1.00 0.00 C ATOM 83 C TRP A 6 8.309 -12.408 -6.314 1.00 0.00 C ATOM 84 O TRP A 6 8.582 -12.550 -7.506 1.00 0.00 O ATOM 85 CB TRP A 6 5.984 -11.484 -6.301 1.00 0.00 C ATOM 86 CG TRP A 6 4.968 -10.940 -5.343 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.192 -11.656 -4.477 1.00 0.00 C ATOM 88 CD2 TRP A 6 4.617 -9.565 -5.156 1.00 0.00 C ATOM 89 NE1 TRP A 6 3.379 -10.809 -3.763 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.621 -9.521 -4.160 1.00 0.00 C ATOM 91 CE3 TRP A 6 5.047 -8.366 -5.731 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.051 -8.325 -3.731 1.00 0.00 C ATOM 93 CZ3 TRP A 6 4.480 -7.181 -5.304 1.00 0.00 C ATOM 94 CH2 TRP A 6 3.491 -7.167 -4.311 1.00 0.00 C ATOM 0 H TRP A 6 7.271 -9.494 -6.978 1.00 0.00 H new ATOM 0 HA TRP A 6 7.457 -11.215 -4.760 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.838 -11.020 -7.277 1.00 0.00 H new ATOM 0 HB3 TRP A 6 5.817 -12.554 -6.428 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.214 -12.730 -4.369 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.705 -11.094 -3.053 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.809 -8.366 -6.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.288 -8.312 -2.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.804 -6.249 -5.743 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.068 -6.224 -3.998 1.00 0.00 H new ATOM 105 N ASP A 7 8.751 -13.228 -5.368 1.00 0.00 N ATOM 106 CA ASP A 7 9.601 -14.371 -5.682 1.00 0.00 C ATOM 107 C ASP A 7 8.977 -15.227 -6.780 1.00 0.00 C ATOM 108 O ASP A 7 7.949 -15.869 -6.571 1.00 0.00 O ATOM 109 CB ASP A 7 9.838 -15.217 -4.431 1.00 0.00 C ATOM 110 CG ASP A 7 10.880 -16.296 -4.650 1.00 0.00 C ATOM 111 OD1 ASP A 7 10.534 -17.348 -5.228 1.00 0.00 O ATOM 112 OD2 ASP A 7 12.043 -16.088 -4.244 1.00 0.00 O ATOM 0 H ASP A 7 8.535 -13.123 -4.377 1.00 0.00 H new ATOM 0 HA ASP A 7 10.558 -13.993 -6.041 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.156 -14.570 -3.613 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.899 -15.679 -4.125 1.00 0.00 H new ATOM 117 N GLY A 8 9.606 -15.229 -7.951 1.00 0.00 N ATOM 118 CA GLY A 8 9.097 -16.008 -9.065 1.00 0.00 C ATOM 119 C GLY A 8 8.554 -15.138 -10.181 1.00 0.00 C ATOM 120 O GLY A 8 7.730 -15.583 -10.980 1.00 0.00 O ATOM 0 H GLY A 8 10.459 -14.705 -8.148 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.894 -16.640 -9.456 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.309 -16.672 -8.710 1.00 0.00 H new ATOM 124 N VAL A 9 9.015 -13.892 -10.236 1.00 0.00 N ATOM 125 CA VAL A 9 8.569 -12.957 -11.262 1.00 0.00 C ATOM 126 C VAL A 9 9.672 -12.694 -12.282 1.00 0.00 C ATOM 127 O VAL A 9 10.857 -12.716 -11.950 1.00 0.00 O ATOM 128 CB VAL A 9 8.125 -11.618 -10.645 1.00 0.00 C ATOM 129 CG1 VAL A 9 6.904 -11.816 -9.760 1.00 0.00 C ATOM 130 CG2 VAL A 9 9.266 -10.988 -9.861 1.00 0.00 C ATOM 0 H VAL A 9 9.697 -13.507 -9.582 1.00 0.00 H new ATOM 0 HA VAL A 9 7.718 -13.418 -11.763 1.00 0.00 H new ATOM 0 HB VAL A 9 7.852 -10.939 -11.453 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.605 -10.859 -9.333 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.085 -12.219 -10.355 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.146 -12.512 -8.957 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.934 -10.042 -9.432 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.573 -11.662 -9.061 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.109 -10.808 -10.527 1.00 0.00 H new TER 140 VAL A 9