USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 74 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 44:sc= 0.33 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.704 14.892 9.007 1.00 0.00 N ATOM 2 CA GLY A 1 14.686 13.582 8.302 1.00 0.00 C ATOM 3 C GLY A 1 15.366 13.569 6.925 1.00 0.00 C ATOM 4 O GLY A 1 14.697 13.645 5.891 1.00 0.00 O ATOM 0 H1 GLY A 1 14.223 14.799 9.924 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.688 15.190 9.161 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.214 15.604 8.429 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.172 12.840 8.936 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.649 13.268 8.180 1.00 0.00 H new ATOM 9 N CYS A 2 16.694 13.422 6.914 1.00 0.00 N ATOM 10 CA CYS A 2 17.479 13.295 5.661 1.00 0.00 C ATOM 11 C CYS A 2 17.692 11.805 5.247 1.00 0.00 C ATOM 12 O CYS A 2 18.184 10.984 6.031 1.00 0.00 O ATOM 13 CB CYS A 2 18.809 14.033 5.879 1.00 0.00 C ATOM 14 SG CYS A 2 18.551 15.786 6.203 1.00 0.00 S ATOM 0 H CYS A 2 17.261 13.387 7.761 1.00 0.00 H new ATOM 0 HA CYS A 2 16.934 13.743 4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.342 13.583 6.716 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.440 13.914 4.998 1.00 0.00 H new ATOM 19 N CYS A 3 17.285 11.452 4.020 1.00 0.00 N ATOM 20 CA CYS A 3 17.314 10.054 3.521 1.00 0.00 C ATOM 21 C CYS A 3 17.620 10.000 1.989 1.00 0.00 C ATOM 22 O CYS A 3 18.754 10.298 1.600 1.00 0.00 O ATOM 23 CB CYS A 3 16.087 9.289 4.091 1.00 0.00 C ATOM 24 SG CYS A 3 14.473 10.122 4.026 1.00 0.00 S ATOM 0 H CYS A 3 16.925 12.121 3.339 1.00 0.00 H new ATOM 0 HA CYS A 3 18.159 9.482 3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.000 8.345 3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.297 9.044 5.132 1.00 0.00 H new ATOM 29 N SER A 4 16.668 9.639 1.113 1.00 0.00 N ATOM 30 CA SER A 4 16.898 9.587 -0.361 1.00 0.00 C ATOM 31 C SER A 4 16.966 10.988 -1.073 1.00 0.00 C ATOM 32 O SER A 4 15.956 11.515 -1.542 1.00 0.00 O ATOM 33 CB SER A 4 15.880 8.600 -0.985 1.00 0.00 C ATOM 34 OG SER A 4 14.532 9.085 -0.994 1.00 0.00 O ATOM 0 H SER A 4 15.723 9.375 1.391 1.00 0.00 H new ATOM 0 HA SER A 4 17.905 9.209 -0.534 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.183 8.379 -2.008 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.914 7.661 -0.433 1.00 0.00 H new ATOM 0 HG SER A 4 14.523 10.021 -1.284 1.00 0.00 H new ATOM 40 N ASP A 5 18.188 11.549 -1.157 1.00 0.00 N ATOM 41 CA ASP A 5 18.519 12.892 -1.744 1.00 0.00 C ATOM 42 C ASP A 5 17.621 13.556 -2.851 1.00 0.00 C ATOM 43 O ASP A 5 17.235 14.718 -2.706 1.00 0.00 O ATOM 44 CB ASP A 5 19.997 12.749 -2.200 1.00 0.00 C ATOM 45 CG ASP A 5 20.724 14.045 -2.529 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.403 14.661 -1.717 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.536 14.435 -3.818 1.00 0.00 O ATOM 0 H ASP A 5 19.017 11.070 -0.807 1.00 0.00 H new ATOM 0 HA ASP A 5 18.312 13.620 -0.960 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.550 12.235 -1.414 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.024 12.107 -3.081 1.00 0.00 H new ATOM 53 N ALA A 6 17.304 12.844 -3.943 1.00 0.00 N ATOM 54 CA ALA A 6 16.354 13.324 -4.986 1.00 0.00 C ATOM 55 C ALA A 6 14.928 13.807 -4.538 1.00 0.00 C ATOM 56 O ALA A 6 14.390 14.764 -5.104 1.00 0.00 O ATOM 57 CB ALA A 6 16.260 12.164 -5.992 1.00 0.00 C ATOM 0 H ALA A 6 17.692 11.921 -4.138 1.00 0.00 H new ATOM 0 HA ALA A 6 16.755 14.255 -5.387 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.577 12.435 -6.797 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.247 11.961 -6.407 1.00 0.00 H new ATOM 0 HB3 ALA A 6 15.889 11.273 -5.486 1.00 0.00 H new ATOM 63 N ARG A 7 14.331 13.135 -3.545 1.00 0.00 N ATOM 64 CA ARG A 7 12.958 13.425 -3.037 1.00 0.00 C ATOM 65 C ARG A 7 12.894 13.685 -1.494 1.00 0.00 C ATOM 66 O ARG A 7 12.260 14.652 -1.066 1.00 0.00 O ATOM 67 CB ARG A 7 12.013 12.280 -3.511 1.00 0.00 C ATOM 68 CG ARG A 7 11.787 12.148 -5.041 1.00 0.00 C ATOM 69 CD ARG A 7 11.097 13.375 -5.651 1.00 0.00 C ATOM 70 NE ARG A 7 10.876 13.227 -7.115 1.00 0.00 N ATOM 71 CZ ARG A 7 11.732 13.585 -8.069 1.00 0.00 C ATOM 72 NH1 ARG A 7 12.912 14.081 -7.853 1.00 0.00 N ATOM 73 NH2 ARG A 7 11.358 13.442 -9.290 1.00 0.00 N ATOM 0 H ARG A 7 14.783 12.362 -3.057 1.00 0.00 H new ATOM 0 HA ARG A 7 12.620 14.371 -3.460 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.413 11.335 -3.144 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.043 12.421 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.748 11.996 -5.533 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.183 11.262 -5.239 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.139 13.535 -5.155 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.704 14.261 -5.465 1.00 0.00 H new ATOM 0 HE ARG A 7 9.992 12.815 -7.413 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.240 14.220 -6.897 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.512 14.332 -8.639 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.433 13.066 -9.499 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.986 13.705 -10.050 1.00 0.00 H new ATOM 86 N CYS A 8 13.537 12.851 -0.661 1.00 0.00 N ATOM 87 CA CYS A 8 13.839 13.191 0.755 1.00 0.00 C ATOM 88 C CYS A 8 15.146 14.048 0.913 1.00 0.00 C ATOM 89 O CYS A 8 16.007 14.110 0.030 1.00 0.00 O ATOM 90 CB CYS A 8 13.903 11.817 1.452 1.00 0.00 C ATOM 91 SG CYS A 8 14.439 11.939 3.170 1.00 0.00 S ATOM 0 H CYS A 8 13.864 11.926 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 8 13.085 13.837 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 8 12.920 11.348 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.588 11.168 0.906 1.00 0.00 H new ATOM 96 N ALA A 9 15.281 14.739 2.053 1.00 0.00 N ATOM 97 CA ALA A 9 16.368 15.727 2.274 1.00 0.00 C ATOM 98 C ALA A 9 17.837 15.190 2.383 1.00 0.00 C ATOM 99 O ALA A 9 18.109 13.987 2.473 1.00 0.00 O ATOM 100 CB ALA A 9 15.917 16.467 3.547 1.00 0.00 C ATOM 0 H ALA A 9 14.650 14.637 2.848 1.00 0.00 H new ATOM 0 HA ALA A 9 16.472 16.352 1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.653 17.228 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.952 16.941 3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.826 15.756 4.368 1.00 0.00 H new ATOM 106 N TRP A 10 18.786 16.133 2.396 1.00 0.00 N ATOM 107 CA TRP A 10 20.220 15.875 2.721 1.00 0.00 C ATOM 108 C TRP A 10 20.861 16.790 3.828 1.00 0.00 C ATOM 109 O TRP A 10 21.831 16.371 4.464 1.00 0.00 O ATOM 110 CB TRP A 10 21.026 15.796 1.400 1.00 0.00 C ATOM 111 CG TRP A 10 21.226 17.087 0.594 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.251 18.020 0.814 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.543 17.541 -0.519 1.00 0.00 C ATOM 114 NE1 TRP A 10 22.257 19.037 -0.161 1.00 0.00 N ATOM 115 CE2 TRP A 10 21.197 18.709 -0.985 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.390 17.049 -1.182 1.00 0.00 C ATOM 117 CZ2 TRP A 10 20.717 19.382 -2.131 1.00 0.00 C ATOM 118 CZ3 TRP A 10 18.941 17.724 -2.318 1.00 0.00 C ATOM 119 CH2 TRP A 10 19.593 18.873 -2.785 1.00 0.00 C ATOM 0 H TRP A 10 18.592 17.111 2.181 1.00 0.00 H new ATOM 0 HA TRP A 10 20.265 14.909 3.224 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.012 15.394 1.635 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.533 15.072 0.752 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.952 17.965 1.634 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.894 19.830 -0.240 1.00 0.00 H new ATOM 0 HE3 TRP A 10 18.872 16.174 -0.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 21.209 20.272 -2.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.075 17.354 -2.847 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.220 19.374 -3.666 1.00 0.00 H new ATOM 130 N ARG A 11 20.359 18.012 4.079 1.00 0.00 N ATOM 131 CA ARG A 11 20.910 18.938 5.106 1.00 0.00 C ATOM 132 C ARG A 11 20.236 18.733 6.503 1.00 0.00 C ATOM 133 O ARG A 11 19.226 19.366 6.833 1.00 0.00 O ATOM 134 CB ARG A 11 20.762 20.396 4.582 1.00 0.00 C ATOM 135 CG ARG A 11 21.660 20.741 3.374 1.00 0.00 C ATOM 136 CD ARG A 11 21.650 22.237 3.021 1.00 0.00 C ATOM 137 NE ARG A 11 22.752 22.529 2.062 1.00 0.00 N ATOM 138 CZ ARG A 11 22.629 22.632 0.739 1.00 0.00 C ATOM 139 NH1 ARG A 11 21.514 22.492 0.090 1.00 0.00 N ATOM 140 NH2 ARG A 11 23.691 22.890 0.062 1.00 0.00 N ATOM 0 H ARG A 11 19.557 18.394 3.578 1.00 0.00 H new ATOM 0 HA ARG A 11 21.967 18.721 5.264 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.722 20.564 4.304 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.990 21.085 5.395 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.683 20.432 3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.329 20.168 2.508 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.690 22.512 2.583 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.771 22.835 3.924 1.00 0.00 H new ATOM 0 HE ARG A 11 23.685 22.662 2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.652 22.288 0.595 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.500 22.586 -0.926 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.584 23.008 0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.640 22.977 -0.953 1.00 0.00 H new ATOM 153 N CYS A 12 20.811 17.848 7.329 1.00 0.00 N ATOM 154 CA CYS A 12 20.457 17.715 8.766 1.00 0.00 C ATOM 155 C CYS A 12 21.711 18.031 9.643 1.00 0.00 C ATOM 156 O CYS A 12 22.678 17.272 9.733 1.00 0.00 O ATOM 157 CB CYS A 12 19.906 16.293 8.988 1.00 0.00 C ATOM 158 SG CYS A 12 18.311 16.071 8.170 1.00 0.00 S ATOM 0 H CYS A 12 21.537 17.199 7.028 1.00 0.00 H new ATOM 0 HA CYS A 12 19.686 18.427 9.061 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.618 15.561 8.606 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.798 16.105 10.056 1.00 0.00 H new