USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 57 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+ -161:sc= -0.123 (180deg=-0.684) USER MOD Single : A 4 HIS : no HD1:sc= -0.268 K(o=-0.27,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.154 -0.014 -0.840 1.00 0.00 N ATOM 2 CA VAL A 1 1.381 -1.149 -1.329 1.00 0.00 C ATOM 3 C VAL A 1 2.286 -2.192 -1.975 1.00 0.00 C ATOM 4 O VAL A 1 2.387 -3.323 -1.498 1.00 0.00 O ATOM 5 CB VAL A 1 0.316 -0.706 -2.350 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.594 -1.870 -2.712 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.490 0.463 -1.804 1.00 0.00 C ATOM 0 H1 VAL A 1 1.593 0.512 -0.140 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.030 -0.356 -0.395 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.392 0.613 -1.635 1.00 0.00 H new ATOM 0 HA VAL A 1 0.883 -1.589 -0.465 1.00 0.00 H new ATOM 0 HB VAL A 1 0.822 -0.377 -3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.340 -1.538 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.001 -2.674 -3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.095 -2.233 -1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.238 0.764 -2.538 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -0.987 0.163 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.177 1.301 -1.601 1.00 0.00 H new ATOM 17 N ASP A 2 2.943 -1.804 -3.063 1.00 0.00 N ATOM 18 CA ASP A 2 3.842 -2.705 -3.775 1.00 0.00 C ATOM 19 C ASP A 2 5.297 -2.413 -3.420 1.00 0.00 C ATOM 20 O ASP A 2 6.052 -1.887 -4.238 1.00 0.00 O ATOM 21 CB ASP A 2 3.637 -2.577 -5.285 1.00 0.00 C ATOM 22 CG ASP A 2 4.578 -3.465 -6.075 1.00 0.00 C ATOM 23 OD1 ASP A 2 4.867 -4.586 -5.607 1.00 0.00 O ATOM 24 OD2 ASP A 2 5.025 -3.039 -7.160 1.00 0.00 O ATOM 0 H ASP A 2 2.870 -0.872 -3.471 1.00 0.00 H new ATOM 0 HA ASP A 2 3.610 -3.725 -3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.607 -2.834 -5.532 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.787 -1.539 -5.582 1.00 0.00 H new ATOM 29 N ILE A 3 5.683 -2.758 -2.196 1.00 0.00 N ATOM 30 CA ILE A 3 7.046 -2.532 -1.734 1.00 0.00 C ATOM 31 C ILE A 3 7.897 -3.787 -1.899 1.00 0.00 C ATOM 32 O ILE A 3 8.750 -4.086 -1.063 1.00 0.00 O ATOM 33 CB ILE A 3 7.075 -2.096 -0.257 1.00 0.00 C ATOM 34 CG1 ILE A 3 6.429 -3.166 0.626 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.367 -0.761 -0.085 1.00 0.00 C ATOM 36 CD1 ILE A 3 6.719 -2.989 2.100 1.00 0.00 C ATOM 0 H ILE A 3 5.071 -3.195 -1.507 1.00 0.00 H new ATOM 0 HA ILE A 3 7.459 -1.732 -2.348 1.00 0.00 H new ATOM 0 HB ILE A 3 8.114 -1.976 0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.350 -3.150 0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.782 -4.148 0.310 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.396 -0.466 0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.867 -0.004 -0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.330 -0.855 -0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.230 -3.782 2.665 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.795 -3.035 2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.341 -2.022 2.432 1.00 0.00 H new ATOM 48 N HIS A 4 7.660 -4.517 -2.984 1.00 0.00 N ATOM 49 CA HIS A 4 8.407 -5.740 -3.260 1.00 0.00 C ATOM 50 C HIS A 4 8.069 -6.281 -4.646 1.00 0.00 C ATOM 51 O HIS A 4 6.902 -6.503 -4.969 1.00 0.00 O ATOM 52 CB HIS A 4 8.105 -6.798 -2.199 1.00 0.00 C ATOM 53 CG HIS A 4 9.133 -7.885 -2.128 1.00 0.00 C ATOM 54 ND1 HIS A 4 9.553 -8.597 -3.232 1.00 0.00 N ATOM 55 CD2 HIS A 4 9.827 -8.380 -1.076 1.00 0.00 C ATOM 56 CE1 HIS A 4 10.460 -9.483 -2.862 1.00 0.00 C ATOM 57 NE2 HIS A 4 10.645 -9.372 -1.559 1.00 0.00 N ATOM 0 H HIS A 4 6.958 -4.284 -3.686 1.00 0.00 H new ATOM 0 HA HIS A 4 9.470 -5.502 -3.231 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.032 -6.314 -1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.132 -7.242 -2.408 1.00 0.00 H new ATOM 0 HD2 HIS A 4 9.751 -8.055 -0.049 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.965 -10.180 -3.514 1.00 0.00 H new ATOM 0 HE2 HIS A 4 11.290 -9.932 -1.002 1.00 0.00 H new ATOM 65 N VAL A 5 9.097 -6.491 -5.462 1.00 0.00 N ATOM 66 CA VAL A 5 8.909 -7.006 -6.812 1.00 0.00 C ATOM 67 C VAL A 5 8.376 -8.434 -6.786 1.00 0.00 C ATOM 68 O VAL A 5 8.031 -8.959 -5.728 1.00 0.00 O ATOM 69 CB VAL A 5 10.225 -6.975 -7.613 1.00 0.00 C ATOM 70 CG1 VAL A 5 10.813 -5.573 -7.620 1.00 0.00 C ATOM 71 CG2 VAL A 5 11.218 -7.976 -7.043 1.00 0.00 C ATOM 0 H VAL A 5 10.069 -6.312 -5.211 1.00 0.00 H new ATOM 0 HA VAL A 5 8.180 -6.358 -7.299 1.00 0.00 H new ATOM 0 HB VAL A 5 10.010 -7.257 -8.644 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.742 -5.571 -8.190 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.104 -4.883 -8.078 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.015 -5.258 -6.596 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.142 -7.941 -7.620 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.430 -7.726 -6.003 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.795 -8.979 -7.096 1.00 0.00 H new ATOM 81 N TRP A 6 8.313 -9.057 -7.957 1.00 0.00 N ATOM 82 CA TRP A 6 7.822 -10.426 -8.069 1.00 0.00 C ATOM 83 C TRP A 6 8.845 -11.417 -7.526 1.00 0.00 C ATOM 84 O TRP A 6 10.052 -11.206 -7.646 1.00 0.00 O ATOM 85 CB TRP A 6 7.498 -10.756 -9.527 1.00 0.00 C ATOM 86 CG TRP A 6 6.096 -10.399 -9.920 1.00 0.00 C ATOM 87 CD1 TRP A 6 5.062 -11.263 -10.142 1.00 0.00 C ATOM 88 CD2 TRP A 6 5.577 -9.083 -10.139 1.00 0.00 C ATOM 89 NE1 TRP A 6 3.931 -10.563 -10.486 1.00 0.00 N ATOM 90 CE2 TRP A 6 4.220 -9.224 -10.490 1.00 0.00 C ATOM 91 CE3 TRP A 6 6.125 -7.800 -10.070 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.407 -8.130 -10.772 1.00 0.00 C ATOM 93 CZ3 TRP A 6 5.317 -6.714 -10.351 1.00 0.00 C ATOM 94 CH2 TRP A 6 3.970 -6.885 -10.698 1.00 0.00 C ATOM 0 H TRP A 6 8.596 -8.636 -8.842 1.00 0.00 H new ATOM 0 HA TRP A 6 6.912 -10.509 -7.474 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.196 -10.226 -10.176 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.654 -11.822 -9.694 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.124 -12.338 -10.059 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.023 -10.974 -10.703 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.162 -7.659 -9.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.369 -8.259 -11.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.731 -5.718 -10.302 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.364 -6.017 -10.911 1.00 0.00 H new ATOM 105 N ASP A 7 8.356 -12.498 -6.928 1.00 0.00 N ATOM 106 CA ASP A 7 9.229 -13.523 -6.367 1.00 0.00 C ATOM 107 C ASP A 7 10.244 -13.998 -7.402 1.00 0.00 C ATOM 108 O ASP A 7 11.369 -14.361 -7.061 1.00 0.00 O ATOM 109 CB ASP A 7 8.402 -14.707 -5.863 1.00 0.00 C ATOM 110 CG ASP A 7 7.703 -14.409 -4.552 1.00 0.00 C ATOM 111 OD1 ASP A 7 7.369 -13.230 -4.312 1.00 0.00 O ATOM 112 OD2 ASP A 7 7.488 -15.355 -3.766 1.00 0.00 O ATOM 0 H ASP A 7 7.360 -12.687 -6.819 1.00 0.00 H new ATOM 0 HA ASP A 7 9.771 -13.086 -5.528 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.659 -14.974 -6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.052 -15.573 -5.736 1.00 0.00 H new ATOM 117 N GLY A 8 9.837 -13.993 -8.668 1.00 0.00 N ATOM 118 CA GLY A 8 10.722 -14.427 -9.733 1.00 0.00 C ATOM 119 C GLY A 8 10.527 -15.887 -10.090 1.00 0.00 C ATOM 120 O GLY A 8 11.414 -16.517 -10.666 1.00 0.00 O ATOM 0 H GLY A 8 8.911 -13.696 -8.975 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.549 -13.814 -10.617 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.757 -14.265 -9.430 1.00 0.00 H new