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+ -162:sc= -0.121 (180deg=-0.559) USER MOD Single : A 4 HIS : no HD1:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.129 -0.642 -0.784 1.00 0.00 N ATOM 2 CA VAL A 1 1.462 -0.278 -1.248 1.00 0.00 C ATOM 3 C VAL A 1 2.383 -1.492 -1.282 1.00 0.00 C ATOM 4 O VAL A 1 2.314 -2.361 -0.413 1.00 0.00 O ATOM 5 CB VAL A 1 2.092 0.806 -0.353 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.439 1.242 -0.909 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.153 1.995 -0.216 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.547 0.102 -1.052 1.00 0.00 H new ATOM 0 H2 VAL A 1 -0.156 -1.542 -1.220 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.138 -0.746 0.251 1.00 0.00 H new ATOM 0 HA VAL A 1 1.348 0.116 -2.258 1.00 0.00 H new ATOM 0 HB VAL A 1 2.255 0.384 0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.868 2.008 -0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.110 0.384 -0.950 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.305 1.647 -1.912 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.614 2.751 0.419 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.957 2.419 -1.201 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.215 1.668 0.232 1.00 0.00 H new ATOM 17 N ASP A 2 3.246 -1.545 -2.291 1.00 0.00 N ATOM 18 CA ASP A 2 4.183 -2.653 -2.437 1.00 0.00 C ATOM 19 C ASP A 2 5.482 -2.183 -3.085 1.00 0.00 C ATOM 20 O ASP A 2 5.468 -1.365 -4.005 1.00 0.00 O ATOM 21 CB ASP A 2 3.558 -3.771 -3.272 1.00 0.00 C ATOM 22 CG ASP A 2 2.805 -4.776 -2.423 1.00 0.00 C ATOM 23 OD1 ASP A 2 3.380 -5.257 -1.424 1.00 0.00 O ATOM 24 OD2 ASP A 2 1.642 -5.083 -2.757 1.00 0.00 O ATOM 0 H ASP A 2 3.316 -0.834 -3.019 1.00 0.00 H new ATOM 0 HA ASP A 2 4.411 -3.037 -1.443 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.878 -3.336 -4.004 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.341 -4.285 -3.830 1.00 0.00 H new ATOM 29 N ILE A 3 6.603 -2.705 -2.597 1.00 0.00 N ATOM 30 CA ILE A 3 7.910 -2.338 -3.129 1.00 0.00 C ATOM 31 C ILE A 3 8.748 -3.577 -3.429 1.00 0.00 C ATOM 32 O ILE A 3 9.977 -3.539 -3.360 1.00 0.00 O ATOM 33 CB ILE A 3 8.682 -1.434 -2.150 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.671 -2.040 -0.745 1.00 0.00 C ATOM 35 CG2 ILE A 3 8.083 -0.036 -2.135 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.822 -1.579 0.122 1.00 0.00 C ATOM 0 H ILE A 3 6.632 -3.383 -1.835 1.00 0.00 H new ATOM 0 HA ILE A 3 7.733 -1.789 -4.054 1.00 0.00 H new ATOM 0 HB ILE A 3 9.717 -1.361 -2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.732 -1.783 -0.255 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.701 -3.127 -0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.640 0.591 -1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.139 0.395 -3.135 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.041 -0.090 -1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.750 -2.049 1.103 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.765 -1.860 -0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.781 -0.496 0.235 1.00 0.00 H new ATOM 48 N HIS A 4 8.075 -4.673 -3.764 1.00 0.00 N ATOM 49 CA HIS A 4 8.758 -5.923 -4.078 1.00 0.00 C ATOM 50 C HIS A 4 8.004 -6.699 -5.154 1.00 0.00 C ATOM 51 O HIS A 4 6.810 -6.966 -5.019 1.00 0.00 O ATOM 52 CB HIS A 4 8.900 -6.781 -2.820 1.00 0.00 C ATOM 53 CG HIS A 4 10.104 -7.671 -2.836 1.00 0.00 C ATOM 54 ND1 HIS A 4 10.672 -8.148 -3.998 1.00 0.00 N ATOM 55 CD2 HIS A 4 10.850 -8.170 -1.822 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.714 -8.904 -3.698 1.00 0.00 C ATOM 57 NE2 HIS A 4 11.844 -8.932 -2.384 1.00 0.00 N ATOM 0 H HIS A 4 7.058 -4.721 -3.825 1.00 0.00 H new ATOM 0 HA HIS A 4 9.750 -5.680 -4.458 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.952 -6.128 -1.949 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.006 -7.394 -2.706 1.00 0.00 H new ATOM 0 HD2 HIS A 4 10.692 -8.000 -0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.351 -9.412 -4.407 1.00 0.00 H new ATOM 0 HE2 HIS A 4 12.566 -9.438 -1.870 1.00 0.00 H new ATOM 65 N VAL A 5 8.708 -7.056 -6.223 1.00 0.00 N ATOM 66 CA VAL A 5 8.106 -7.801 -7.322 1.00 0.00 C ATOM 67 C VAL A 5 7.691 -9.199 -6.876 1.00 0.00 C ATOM 68 O VAL A 5 7.750 -9.526 -5.691 1.00 0.00 O ATOM 69 CB VAL A 5 9.072 -7.921 -8.515 1.00 0.00 C ATOM 70 CG1 VAL A 5 9.547 -6.545 -8.958 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.253 -8.811 -8.157 1.00 0.00 C ATOM 0 H VAL A 5 9.697 -6.841 -6.351 1.00 0.00 H new ATOM 0 HA VAL A 5 7.222 -7.245 -7.634 1.00 0.00 H new ATOM 0 HB VAL A 5 8.539 -8.381 -9.347 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.229 -6.650 -9.802 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.689 -5.943 -9.257 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.064 -6.055 -8.133 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.925 -8.885 -9.012 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.788 -8.382 -7.310 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.892 -9.805 -7.892 1.00 0.00 H new ATOM 81 N TRP A 6 7.272 -10.018 -7.833 1.00 0.00 N ATOM 82 CA TRP A 6 6.847 -11.382 -7.539 1.00 0.00 C ATOM 83 C TRP A 6 8.051 -12.302 -7.369 1.00 0.00 C ATOM 84 O TRP A 6 8.784 -12.563 -8.323 1.00 0.00 O ATOM 85 CB TRP A 6 5.941 -11.908 -8.653 1.00 0.00 C ATOM 86 CG TRP A 6 4.489 -11.615 -8.426 1.00 0.00 C ATOM 87 CD1 TRP A 6 3.514 -12.512 -8.093 1.00 0.00 C ATOM 88 CD2 TRP A 6 3.847 -10.338 -8.517 1.00 0.00 C ATOM 89 NE1 TRP A 6 2.306 -11.870 -7.971 1.00 0.00 N ATOM 90 CE2 TRP A 6 2.483 -10.536 -8.225 1.00 0.00 C ATOM 91 CE3 TRP A 6 4.292 -9.047 -8.814 1.00 0.00 C ATOM 92 CZ2 TRP A 6 1.564 -9.490 -8.224 1.00 0.00 C ATOM 93 CZ3 TRP A 6 3.379 -8.011 -8.812 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.027 -8.237 -8.519 1.00 0.00 C ATOM 0 H TRP A 6 7.217 -9.762 -8.819 1.00 0.00 H new ATOM 0 HA TRP A 6 6.288 -11.368 -6.603 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.249 -11.467 -9.601 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.077 -12.986 -8.744 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.670 -13.571 -7.947 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.420 -12.315 -7.730 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.332 -8.863 -9.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.522 -9.662 -7.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.712 -7.009 -9.040 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.337 -7.406 -8.526 1.00 0.00 H new ATOM 105 N ASP A 7 8.248 -12.792 -6.150 1.00 0.00 N ATOM 106 CA ASP A 7 9.363 -13.685 -5.856 1.00 0.00 C ATOM 107 C ASP A 7 9.247 -14.980 -6.654 1.00 0.00 C ATOM 108 O ASP A 7 8.242 -15.685 -6.571 1.00 0.00 O ATOM 109 CB ASP A 7 9.414 -13.997 -4.359 1.00 0.00 C ATOM 110 CG ASP A 7 10.790 -14.444 -3.907 1.00 0.00 C ATOM 111 OD1 ASP A 7 11.511 -15.059 -4.721 1.00 0.00 O ATOM 112 OD2 ASP A 7 11.146 -14.177 -2.741 1.00 0.00 O ATOM 0 H ASP A 7 7.650 -12.586 -5.350 1.00 0.00 H new ATOM 0 HA ASP A 7 10.285 -13.182 -6.146 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.120 -13.111 -3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.688 -14.777 -4.128 1.00 0.00 H new ATOM 117 N GLY A 8 10.283 -15.287 -7.429 1.00 0.00 N ATOM 118 CA GLY A 8 10.276 -16.496 -8.232 1.00 0.00 C ATOM 119 C GLY A 8 10.161 -16.206 -9.715 1.00 0.00 C ATOM 120 O GLY A 8 10.431 -17.072 -10.548 1.00 0.00 O ATOM 0 H GLY A 8 11.127 -14.720 -7.515 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.191 -17.058 -8.045 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.444 -17.129 -7.923 1.00 0.00 H new ATOM 124 N VAL A 9 9.758 -14.984 -10.048 1.00 0.00 N ATOM 125 CA VAL A 9 9.607 -14.582 -11.442 1.00 0.00 C ATOM 126 C VAL A 9 10.807 -13.767 -11.912 1.00 0.00 C ATOM 127 O VAL A 9 11.578 -13.254 -11.101 1.00 0.00 O ATOM 128 CB VAL A 9 8.325 -13.754 -11.651 1.00 0.00 C ATOM 129 CG1 VAL A 9 8.110 -13.467 -13.130 1.00 0.00 C ATOM 130 CG2 VAL A 9 7.123 -14.475 -11.060 1.00 0.00 C ATOM 0 H VAL A 9 9.530 -14.255 -9.372 1.00 0.00 H new ATOM 0 HA VAL A 9 9.540 -15.497 -12.030 1.00 0.00 H new ATOM 0 HB VAL A 9 8.440 -12.802 -11.133 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.200 -12.881 -13.258 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.960 -12.907 -13.519 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.016 -14.407 -13.673 1.00 0.00 H new ATOM 0 HG21 VAL A 9 6.226 -13.876 -11.217 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.003 -15.442 -11.548 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.278 -14.624 -9.991 1.00 0.00 H new TER 140 VAL A 9