USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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 GLY N :NH3+ 133:sc= 0.0959 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.014 0.026 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 1.439 0.018 -0.007 1.00 0.00 C ATOM 3 C GLY A 1 1.992 1.367 -0.468 1.00 0.00 C ATOM 4 O GLY A 1 1.275 2.161 -1.076 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.368 -0.835 -0.463 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.356 0.058 0.982 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.359 0.862 -0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.810 -0.209 0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.799 -0.771 -0.667 1.00 0.00 H new ATOM 9 N CYS A 2 3.263 1.586 -0.161 1.00 0.00 N ATOM 10 CA CYS A 2 3.921 2.826 -0.536 1.00 0.00 C ATOM 11 C CYS A 2 4.333 2.725 -2.007 1.00 0.00 C ATOM 12 O CYS A 2 4.258 3.705 -2.745 1.00 0.00 O ATOM 13 CB CYS A 2 5.114 3.131 0.372 1.00 0.00 C ATOM 14 SG CYS A 2 5.733 4.850 0.272 1.00 0.00 S ATOM 0 H CYS A 2 3.854 0.925 0.343 1.00 0.00 H new ATOM 0 HA CYS A 2 3.231 3.660 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.831 2.921 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.928 2.451 0.120 1.00 0.00 H new ATOM 19 N CYS A 3 4.761 1.530 -2.387 1.00 0.00 N ATOM 20 CA CYS A 3 5.185 1.288 -3.756 1.00 0.00 C ATOM 21 C CYS A 3 3.945 1.301 -4.653 1.00 0.00 C ATOM 22 O CYS A 3 4.059 1.229 -5.875 1.00 0.00 O ATOM 23 CB CYS A 3 5.967 -0.021 -3.882 1.00 0.00 C ATOM 24 SG CYS A 3 6.852 -0.236 -5.469 1.00 0.00 S ATOM 0 H CYS A 3 4.823 0.719 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 3 5.869 2.076 -4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.690 -0.076 -3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.277 -0.854 -3.751 1.00 0.00 H new ATOM 29 N SER A 4 2.790 1.394 -4.011 1.00 0.00 N ATOM 30 CA SER A 4 1.531 1.417 -4.735 1.00 0.00 C ATOM 31 C SER A 4 1.280 2.816 -5.303 1.00 0.00 C ATOM 32 O SER A 4 0.741 2.957 -6.399 1.00 0.00 O ATOM 33 CB SER A 4 0.370 0.993 -3.834 1.00 0.00 C ATOM 34 OG SER A 4 -0.801 0.679 -4.584 1.00 0.00 O ATOM 0 H SER A 4 2.700 1.454 -2.997 1.00 0.00 H new ATOM 0 HA SER A 4 1.596 0.704 -5.557 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.667 0.125 -3.245 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.146 1.795 -3.130 1.00 0.00 H new ATOM 0 HG SER A 4 -1.519 0.411 -3.973 1.00 0.00 H new ATOM 40 N ASP A 5 1.682 3.814 -4.530 1.00 0.00 N ATOM 41 CA ASP A 5 1.506 5.197 -4.942 1.00 0.00 C ATOM 42 C ASP A 5 2.689 5.617 -5.816 1.00 0.00 C ATOM 43 O ASP A 5 3.815 5.168 -5.602 1.00 0.00 O ATOM 44 CB ASP A 5 1.458 6.130 -3.730 1.00 0.00 C ATOM 45 CG ASP A 5 0.176 6.046 -2.900 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.850 6.630 -3.420 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.159 5.452 -1.811 1.00 0.00 O ATOM 0 H ASP A 5 2.129 3.693 -3.621 1.00 0.00 H new ATOM 0 HA ASP A 5 0.567 5.270 -5.490 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.307 5.906 -3.084 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.583 7.156 -4.075 1.00 0.00 H new ATOM 52 N PRO A 6 2.387 6.497 -6.808 1.00 0.00 N ATOM 53 CA PRO A 6 3.412 6.984 -7.715 1.00 0.00 C ATOM 54 C PRO A 6 4.310 8.015 -7.027 1.00 0.00 C ATOM 55 O PRO A 6 5.469 8.181 -7.401 1.00 0.00 O ATOM 56 CB PRO A 6 2.650 7.555 -8.900 1.00 0.00 C ATOM 57 CG PRO A 6 1.231 7.790 -8.407 1.00 0.00 C ATOM 58 CD PRO A 6 1.066 7.051 -7.090 1.00 0.00 C ATOM 0 HA PRO A 6 4.094 6.198 -8.039 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.103 8.485 -9.245 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.662 6.863 -9.742 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.045 8.856 -8.272 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.508 7.431 -9.139 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.741 7.724 -6.296 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.315 6.265 -7.168 1.00 0.00 H new ATOM 66 N ARG A 7 3.738 8.679 -6.033 1.00 0.00 N ATOM 67 CA ARG A 7 4.472 9.689 -5.289 1.00 0.00 C ATOM 68 C ARG A 7 5.514 9.029 -4.385 1.00 0.00 C ATOM 69 O ARG A 7 6.306 9.715 -3.741 1.00 0.00 O ATOM 70 CB ARG A 7 3.528 10.538 -4.434 1.00 0.00 C ATOM 71 CG ARG A 7 4.083 11.950 -4.242 1.00 0.00 C ATOM 72 CD ARG A 7 3.175 12.776 -3.329 1.00 0.00 C ATOM 73 NE ARG A 7 3.247 12.263 -1.944 1.00 0.00 N ATOM 74 CZ ARG A 7 4.249 12.544 -1.083 1.00 0.00 C ATOM 75 NH1 ARG A 7 5.293 13.306 -1.473 1.00 0.00 N ATOM 76 NH2 ARG A 7 4.192 12.063 0.145 1.00 0.00 N ATOM 0 H ARG A 7 2.776 8.538 -5.726 1.00 0.00 H new ATOM 0 HA ARG A 7 4.970 10.336 -6.011 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.549 10.590 -4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.386 10.064 -3.463 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.084 11.896 -3.813 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.177 12.443 -5.210 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.477 13.823 -3.354 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.147 12.732 -3.689 1.00 0.00 H new ATOM 0 HE ARG A 7 2.492 11.659 -1.618 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.329 13.674 -2.424 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.046 13.514 -0.817 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.399 11.488 0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.941 12.266 0.807 1.00 0.00 H new ATOM 90 N CYS A 8 5.481 7.705 -4.365 1.00 0.00 N ATOM 91 CA CYS A 8 6.413 6.944 -3.550 1.00 0.00 C ATOM 92 C CYS A 8 7.153 5.960 -4.458 1.00 0.00 C ATOM 93 O CYS A 8 8.372 5.818 -4.362 1.00 0.00 O ATOM 94 CB CYS A 8 5.704 6.233 -2.395 1.00 0.00 C ATOM 95 SG CYS A 8 6.702 4.948 -1.558 1.00 0.00 S ATOM 0 H CYS A 8 4.823 7.139 -4.901 1.00 0.00 H new ATOM 0 HA CYS A 8 7.132 7.620 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.404 6.978 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.791 5.774 -2.775 1.00 0.00 H new ATOM 100 N ALA A 9 6.386 5.307 -5.318 1.00 0.00 N ATOM 101 CA ALA A 9 6.954 4.341 -6.243 1.00 0.00 C ATOM 102 C ALA A 9 8.084 5.002 -7.035 1.00 0.00 C ATOM 103 O ALA A 9 8.973 4.320 -7.542 1.00 0.00 O ATOM 104 CB ALA A 9 5.851 3.790 -7.148 1.00 0.00 C ATOM 0 H ALA A 9 5.376 5.428 -5.394 1.00 0.00 H new ATOM 0 HA ALA A 9 7.382 3.497 -5.701 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.278 3.065 -7.842 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.089 3.304 -6.538 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.399 4.607 -7.710 1.00 0.00 H new ATOM 110 N TRP A 10 8.012 6.323 -7.117 1.00 0.00 N ATOM 111 CA TRP A 10 9.017 7.083 -7.839 1.00 0.00 C ATOM 112 C TRP A 10 10.395 6.620 -7.361 1.00 0.00 C ATOM 113 O TRP A 10 11.359 6.642 -8.123 1.00 0.00 O ATOM 114 CB TRP A 10 8.797 8.587 -7.663 1.00 0.00 C ATOM 115 CG TRP A 10 8.179 9.273 -8.882 1.00 0.00 C ATOM 116 CD1 TRP A 10 8.141 8.831 -10.147 1.00 0.00 C ATOM 117 CD2 TRP A 10 7.505 10.549 -8.902 1.00 0.00 C ATOM 118 NE1 TRP A 10 7.496 9.726 -10.977 1.00 0.00 N ATOM 119 CE2 TRP A 10 7.096 10.804 -10.195 1.00 0.00 C ATOM 120 CE3 TRP A 10 7.250 11.459 -7.861 1.00 0.00 C ATOM 121 CZ2 TRP A 10 6.409 11.965 -10.568 1.00 0.00 C ATOM 122 CZ3 TRP A 10 6.562 12.614 -8.250 1.00 0.00 C ATOM 123 CH2 TRP A 10 6.143 12.886 -9.547 1.00 0.00 C ATOM 0 H TRP A 10 7.273 6.886 -6.695 1.00 0.00 H new ATOM 0 HA TRP A 10 8.942 6.901 -8.911 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.151 8.751 -6.801 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.753 9.060 -7.439 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.562 7.892 -10.476 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.341 9.617 -11.979 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.560 11.281 -6.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.101 12.141 -11.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.341 13.346 -7.488 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.615 13.802 -9.766 1.00 0.00 H new ATOM 134 N ARG A 11 10.442 6.214 -6.101 1.00 0.00 N ATOM 135 CA ARG A 11 11.686 5.747 -5.512 1.00 0.00 C ATOM 136 C ARG A 11 11.494 4.358 -4.900 1.00 0.00 C ATOM 137 O ARG A 11 11.832 4.134 -3.740 1.00 0.00 O ATOM 138 CB ARG A 11 12.178 6.709 -4.429 1.00 0.00 C ATOM 139 CG ARG A 11 12.562 8.062 -5.031 1.00 0.00 C ATOM 140 CD ARG A 11 13.966 8.015 -5.637 1.00 0.00 C ATOM 141 NE ARG A 11 14.972 7.827 -4.569 1.00 0.00 N ATOM 142 CZ ARG A 11 15.798 6.763 -4.484 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.449 5.580 -5.032 1.00 0.00 N ATOM 144 NH2 ARG A 11 16.952 6.897 -3.859 1.00 0.00 N ATOM 0 H ARG A 11 9.639 6.199 -5.472 1.00 0.00 H new ATOM 0 HA ARG A 11 12.431 5.699 -6.306 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.399 6.848 -3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.038 6.277 -3.917 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.840 8.340 -5.799 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.520 8.832 -4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.033 7.200 -6.358 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.168 8.938 -6.180 1.00 0.00 H new ATOM 0 HE ARG A 11 15.046 8.548 -3.851 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.555 5.485 -5.515 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.079 4.781 -4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.209 7.795 -3.449 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.588 6.103 -3.786 1.00 0.00 H new ATOM 158 N CYS A 12 10.952 3.459 -5.710 1.00 0.00 N ATOM 159 CA CYS A 12 10.711 2.098 -5.262 1.00 0.00 C ATOM 160 C CYS A 12 11.521 1.150 -6.151 1.00 0.00 C ATOM 161 O CYS A 12 11.295 1.081 -7.359 1.00 0.00 O ATOM 162 CB CYS A 12 9.220 1.754 -5.272 1.00 0.00 C ATOM 163 SG CYS A 12 8.835 -0.002 -4.931 1.00 0.00 S ATOM 0 H CYS A 12 10.673 3.647 -6.673 1.00 0.00 H new ATOM 0 HA CYS A 12 11.034 1.991 -4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.714 2.373 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.807 2.020 -6.245 1.00 0.00 H new HETATM 168 N NH2 A 13 12.423 0.463 -5.536 1.00 0.00 N TER 171 NH2 A 13