USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -52:sc= 0.437 USER MOD Single : A 12 CYS SG : rot 98:sc= 0.00579 USER MOD ----------------------------------------------------------------- ATOM 26 N ALA A 3 59.637 -1.116 25.894 1.00 0.00 N ATOM 27 CA ALA A 3 59.521 0.237 26.463 1.00 0.00 C ATOM 28 C ALA A 3 59.180 1.378 25.467 1.00 0.00 C ATOM 29 O ALA A 3 58.607 2.391 25.888 1.00 0.00 O ATOM 30 CB ALA A 3 60.818 0.522 27.230 1.00 0.00 C ATOM 0 HA ALA A 3 58.649 0.235 27.116 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.770 1.519 27.668 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.942 -0.216 28.022 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.665 0.466 26.546 1.00 0.00 H new ATOM 36 N SER A 4 59.481 1.211 24.172 1.00 0.00 N ATOM 37 CA SER A 4 59.133 2.145 23.083 1.00 0.00 C ATOM 38 C SER A 4 58.223 1.535 21.991 1.00 0.00 C ATOM 39 O SER A 4 58.095 2.107 20.903 1.00 0.00 O ATOM 40 CB SER A 4 60.420 2.697 22.454 1.00 0.00 C ATOM 41 OG SER A 4 61.175 3.443 23.396 1.00 0.00 O ATOM 0 H SER A 4 59.992 0.394 23.838 1.00 0.00 H new ATOM 0 HA SER A 4 58.550 2.946 23.537 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.023 1.873 22.072 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.169 3.330 21.603 1.00 0.00 H new ATOM 0 HG SER A 4 61.990 3.781 22.968 1.00 0.00 H new ATOM 47 N ASP A 5 57.593 0.378 22.225 1.00 0.00 N ATOM 48 CA ASP A 5 56.686 -0.283 21.273 1.00 0.00 C ATOM 49 C ASP A 5 55.213 0.174 21.418 1.00 0.00 C ATOM 50 O ASP A 5 54.725 0.273 22.548 1.00 0.00 O ATOM 51 CB ASP A 5 56.800 -1.807 21.386 1.00 0.00 C ATOM 52 CG ASP A 5 55.942 -2.466 20.304 1.00 0.00 C ATOM 53 OD1 ASP A 5 56.463 -2.668 19.176 1.00 0.00 O ATOM 54 OD2 ASP A 5 54.732 -2.687 20.542 1.00 0.00 O1- ATOM 0 H ASP A 5 57.700 -0.137 23.099 1.00 0.00 H new ATOM 0 HA ASP A 5 57.004 0.023 20.277 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.840 -2.113 21.276 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.474 -2.134 22.373 1.00 0.00 H new ATOM 59 N PRO A 6 54.465 0.420 20.320 1.00 0.00 N ATOM 60 CA PRO A 6 53.078 0.895 20.371 1.00 0.00 C ATOM 61 C PRO A 6 52.040 0.029 21.105 1.00 0.00 C ATOM 62 O PRO A 6 50.980 0.572 21.440 1.00 0.00 O ATOM 63 CB PRO A 6 52.660 1.072 18.906 1.00 0.00 C ATOM 64 CG PRO A 6 53.968 1.426 18.218 1.00 0.00 C ATOM 65 CD PRO A 6 54.958 0.529 18.952 1.00 0.00 C ATOM 0 HA PRO A 6 53.080 1.803 20.974 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.223 0.161 18.498 1.00 0.00 H new ATOM 0 HB3 PRO A 6 51.917 1.861 18.791 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.938 1.214 17.149 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.215 2.482 18.327 1.00 0.00 H new ATOM 0 HD2 PRO A 6 55.020 -0.452 18.480 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.961 0.956 18.932 1.00 0.00 H new ATOM 73 N ARG A 7 52.258 -1.283 21.312 1.00 0.00 N ATOM 74 CA ARG A 7 51.210 -2.195 21.823 1.00 0.00 C ATOM 75 C ARG A 7 51.514 -2.712 23.222 1.00 0.00 C ATOM 76 O ARG A 7 50.589 -2.932 24.001 1.00 0.00 O ATOM 77 CB ARG A 7 51.041 -3.402 20.881 1.00 0.00 C ATOM 78 CG ARG A 7 50.760 -3.088 19.401 1.00 0.00 C ATOM 79 CD ARG A 7 49.680 -2.033 19.128 1.00 0.00 C ATOM 80 NE ARG A 7 48.369 -2.345 19.734 1.00 0.00 N ATOM 81 CZ ARG A 7 47.222 -1.788 19.386 1.00 0.00 C ATOM 82 NH1 ARG A 7 47.125 -0.926 18.414 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 46.121 -2.066 20.013 1.00 0.00 N ATOM 0 H ARG A 7 53.153 -1.739 21.133 1.00 0.00 H new ATOM 0 HA ARG A 7 50.291 -1.611 21.866 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.947 -4.006 20.935 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.225 -4.018 21.259 1.00 0.00 H new ATOM 0 HG2 ARG A 7 51.689 -2.755 18.938 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.470 -4.013 18.903 1.00 0.00 H new ATOM 0 HD2 ARG A 7 50.023 -1.070 19.506 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.555 -1.926 18.050 1.00 0.00 H new ATOM 0 HE ARG A 7 48.348 -3.043 20.477 1.00 0.00 H new ATOM 0 HH11 ARG A 7 47.956 -0.656 17.887 1.00 0.00 H new ATOM 0 HH12 ARG A 7 46.219 -0.521 18.180 1.00 0.00 H new ATOM 0 HH21 ARG A 7 46.130 -2.726 20.791 1.00 0.00 H new ATOM 0 HH22 ARG A 7 45.247 -1.625 19.728 1.00 0.00 H new ATOM 97 N CYS A 8 52.787 -2.961 23.512 1.00 0.00 N ATOM 98 CA CYS A 8 53.203 -3.754 24.663 1.00 0.00 C ATOM 99 C CYS A 8 54.074 -3.013 25.697 1.00 0.00 C ATOM 100 O CYS A 8 54.479 -3.626 26.688 1.00 0.00 O ATOM 101 CB CYS A 8 53.857 -5.028 24.119 1.00 0.00 C ATOM 102 SG CYS A 8 55.224 -4.856 22.944 1.00 0.00 S ATOM 0 H CYS A 8 53.565 -2.615 22.950 1.00 0.00 H new ATOM 0 HA CYS A 8 52.320 -3.995 25.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.220 -5.605 24.970 1.00 0.00 H new ATOM 0 HB3 CYS A 8 53.079 -5.622 23.640 1.00 0.00 H new ATOM 0 HG CYS A 8 54.865 -4.071 21.972 1.00 0.00 H new ATOM 107 N ALA A 9 54.333 -1.713 25.515 1.00 0.00 N ATOM 108 CA ALA A 9 55.040 -0.860 26.478 1.00 0.00 C ATOM 109 C ALA A 9 54.309 -0.698 27.824 1.00 0.00 C ATOM 110 O ALA A 9 54.956 -0.442 28.841 1.00 0.00 O ATOM 111 CB ALA A 9 55.259 0.516 25.835 1.00 0.00 C ATOM 0 H ALA A 9 54.050 -1.212 24.673 1.00 0.00 H new ATOM 0 HA ALA A 9 55.986 -1.349 26.712 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.784 1.166 26.536 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.854 0.404 24.929 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.295 0.958 25.583 1.00 0.00 H new ATOM 117 N TRP A 10 52.977 -0.823 27.842 1.00 0.00 N ATOM 118 CA TRP A 10 52.117 -0.462 28.979 1.00 0.00 C ATOM 119 C TRP A 10 52.550 -1.020 30.348 1.00 0.00 C ATOM 120 O TRP A 10 52.436 -0.304 31.343 1.00 0.00 O ATOM 121 CB TRP A 10 50.668 -0.851 28.656 1.00 0.00 C ATOM 122 CG TRP A 10 50.329 -2.314 28.639 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.266 -3.103 27.541 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.902 -3.158 29.755 1.00 0.00 C ATOM 125 NE1 TRP A 10 49.810 -4.359 27.898 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.519 -4.432 29.242 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.784 -2.968 31.148 1.00 0.00 C ATOM 128 CZ2 TRP A 10 48.977 -5.440 30.054 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.238 -3.970 31.976 1.00 0.00 C ATOM 130 CH2 TRP A 10 48.817 -5.197 31.430 1.00 0.00 C ATOM 0 H TRP A 10 52.452 -1.187 27.047 1.00 0.00 H new ATOM 0 HA TRP A 10 52.215 0.617 29.098 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.019 -0.364 29.384 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.419 -0.437 27.679 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.531 -2.798 26.539 1.00 0.00 H new ATOM 0 HE1 TRP A 10 49.702 -5.136 27.246 1.00 0.00 H new ATOM 0 HE3 TRP A 10 50.117 -2.039 31.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 48.687 -6.389 29.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 49.142 -3.795 33.037 1.00 0.00 H new ATOM 0 HH2 TRP A 10 48.373 -5.949 32.065 1.00 0.00 H new ATOM 141 N ARG A 11 53.065 -2.258 30.409 1.00 0.00 N ATOM 142 CA ARG A 11 53.582 -2.899 31.640 1.00 0.00 C ATOM 143 C ARG A 11 55.113 -2.874 31.732 1.00 0.00 C ATOM 144 O ARG A 11 55.663 -2.832 32.833 1.00 0.00 O ATOM 145 CB ARG A 11 53.040 -4.346 31.710 1.00 0.00 C ATOM 146 CG ARG A 11 52.612 -4.809 33.114 1.00 0.00 C ATOM 147 CD ARG A 11 53.761 -5.007 34.115 1.00 0.00 C ATOM 148 NE ARG A 11 53.309 -5.727 35.324 1.00 0.00 N ATOM 149 CZ ARG A 11 52.560 -5.247 36.301 1.00 0.00 C ATOM 150 NH1 ARG A 11 52.212 -3.994 36.360 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 52.134 -6.024 37.251 1.00 0.00 N ATOM 0 H ARG A 11 53.138 -2.859 29.588 1.00 0.00 H new ATOM 0 HA ARG A 11 53.230 -2.325 32.497 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.186 -4.432 31.039 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.807 -5.025 31.337 1.00 0.00 H new ATOM 0 HG2 ARG A 11 51.916 -4.077 33.524 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.068 -5.749 33.019 1.00 0.00 H new ATOM 0 HD2 ARG A 11 54.568 -5.564 33.639 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.168 -4.037 34.399 1.00 0.00 H new ATOM 0 HE ARG A 11 53.607 -6.698 35.414 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.519 -3.345 35.636 1.00 0.00 H new ATOM 0 HH12 ARG A 11 51.633 -3.661 37.131 1.00 0.00 H new ATOM 0 HH21 ARG A 11 52.377 -7.015 37.247 1.00 0.00 H new ATOM 0 HH22 ARG A 11 51.556 -5.643 38.001 1.00 0.00 H new ATOM 165 N CYS A 12 55.805 -2.931 30.593 1.00 0.00 N ATOM 166 CA CYS A 12 57.262 -3.124 30.548 1.00 0.00 C ATOM 167 C CYS A 12 58.082 -1.883 30.962 1.00 0.00 C ATOM 168 O CYS A 12 57.750 -0.733 30.667 1.00 0.00 O ATOM 169 CB CYS A 12 57.713 -3.677 29.190 1.00 0.00 C ATOM 170 SG CYS A 12 56.950 -5.249 28.688 1.00 0.00 S ATOM 0 H CYS A 12 55.374 -2.845 29.673 1.00 0.00 H new ATOM 0 HA CYS A 12 57.478 -3.872 31.311 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.500 -2.930 28.425 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.795 -3.810 29.213 1.00 0.00 H new ATOM 0 HG CYS A 12 55.957 -5.012 27.883 1.00 0.00 H new