USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 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+ -149:sc= 0.383 (180deg=0.0636) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.910 14.697 9.901 1.00 0.00 N ATOM 2 CA GLY A 1 16.663 13.403 9.209 1.00 0.00 C ATOM 3 C GLY A 1 16.904 13.430 7.694 1.00 0.00 C ATOM 4 O GLY A 1 15.987 13.748 6.933 1.00 0.00 O ATOM 0 H1 GLY A 1 17.240 14.515 10.870 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.635 15.234 9.384 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.028 15.247 9.933 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.305 12.641 9.652 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.633 13.098 9.394 1.00 0.00 H new ATOM 9 N CYS A 2 18.120 13.093 7.256 1.00 0.00 N ATOM 10 CA CYS A 2 18.498 13.121 5.817 1.00 0.00 C ATOM 11 C CYS A 2 18.521 11.709 5.147 1.00 0.00 C ATOM 12 O CYS A 2 19.091 10.743 5.668 1.00 0.00 O ATOM 13 CB CYS A 2 19.840 13.870 5.716 1.00 0.00 C ATOM 14 SG CYS A 2 19.529 15.635 5.899 1.00 0.00 S ATOM 0 H CYS A 2 18.874 12.793 7.874 1.00 0.00 H new ATOM 0 HA CYS A 2 17.734 13.648 5.245 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.525 13.524 6.490 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.315 13.667 4.756 1.00 0.00 H new ATOM 19 N CYS A 3 17.878 11.594 3.973 1.00 0.00 N ATOM 20 CA CYS A 3 17.672 10.301 3.269 1.00 0.00 C ATOM 21 C CYS A 3 17.751 10.439 1.705 1.00 0.00 C ATOM 22 O CYS A 3 18.753 10.963 1.204 1.00 0.00 O ATOM 23 CB CYS A 3 16.469 9.575 3.933 1.00 0.00 C ATOM 24 SG CYS A 3 14.981 10.569 4.237 1.00 0.00 S ATOM 0 H CYS A 3 17.482 12.393 3.478 1.00 0.00 H new ATOM 0 HA CYS A 3 18.501 9.606 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.191 8.731 3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.804 9.164 4.885 1.00 0.00 H new ATOM 29 N SER A 4 16.783 9.931 0.920 1.00 0.00 N ATOM 30 CA SER A 4 16.910 9.828 -0.564 1.00 0.00 C ATOM 31 C SER A 4 16.803 11.184 -1.351 1.00 0.00 C ATOM 32 O SER A 4 15.808 11.907 -1.286 1.00 0.00 O ATOM 33 CB SER A 4 15.916 8.764 -1.085 1.00 0.00 C ATOM 34 OG SER A 4 14.549 9.175 -0.977 1.00 0.00 O ATOM 0 H SER A 4 15.896 9.581 1.282 1.00 0.00 H new ATOM 0 HA SER A 4 17.934 9.514 -0.765 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.142 8.544 -2.128 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.057 7.839 -0.526 1.00 0.00 H new ATOM 0 HG SER A 4 13.966 8.467 -1.322 1.00 0.00 H new ATOM 40 N ASP A 5 17.847 11.496 -2.125 1.00 0.00 N ATOM 41 CA ASP A 5 18.108 12.837 -2.725 1.00 0.00 C ATOM 42 C ASP A 5 17.021 13.502 -3.650 1.00 0.00 C ATOM 43 O ASP A 5 16.827 14.720 -3.578 1.00 0.00 O ATOM 44 CB ASP A 5 19.469 12.623 -3.439 1.00 0.00 C ATOM 45 CG ASP A 5 20.264 13.873 -3.762 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.023 14.413 -2.965 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.080 14.288 -5.039 1.00 0.00 O ATOM 0 H ASP A 5 18.564 10.812 -2.367 1.00 0.00 H new ATOM 0 HA ASP A 5 18.094 13.588 -1.936 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.086 11.978 -2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.286 12.084 -4.369 1.00 0.00 H new ATOM 53 N ALA A 6 16.309 12.746 -4.502 1.00 0.00 N ATOM 54 CA ALA A 6 15.164 13.272 -5.303 1.00 0.00 C ATOM 55 C ALA A 6 13.847 13.692 -4.546 1.00 0.00 C ATOM 56 O ALA A 6 13.048 14.442 -5.113 1.00 0.00 O ATOM 57 CB ALA A 6 14.888 12.205 -6.380 1.00 0.00 C ATOM 0 H ALA A 6 16.500 11.757 -4.663 1.00 0.00 H new ATOM 0 HA ALA A 6 15.472 14.240 -5.698 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.056 12.527 -7.006 1.00 0.00 H new ATOM 0 HB2 ALA A 6 15.777 12.072 -6.997 1.00 0.00 H new ATOM 0 HB3 ALA A 6 14.636 11.260 -5.899 1.00 0.00 H new ATOM 63 N ARG A 7 13.608 13.245 -3.299 1.00 0.00 N ATOM 64 CA ARG A 7 12.407 13.631 -2.492 1.00 0.00 C ATOM 65 C ARG A 7 12.780 14.119 -1.053 1.00 0.00 C ATOM 66 O ARG A 7 12.556 15.285 -0.720 1.00 0.00 O ATOM 67 CB ARG A 7 11.357 12.477 -2.503 1.00 0.00 C ATOM 68 CG ARG A 7 10.659 12.163 -3.850 1.00 0.00 C ATOM 69 CD ARG A 7 9.820 13.334 -4.392 1.00 0.00 C ATOM 70 NE ARG A 7 9.146 12.989 -5.672 1.00 0.00 N ATOM 71 CZ ARG A 7 9.707 13.013 -6.877 1.00 0.00 C ATOM 72 NH1 ARG A 7 10.940 13.347 -7.105 1.00 0.00 N ATOM 73 NH2 ARG A 7 8.976 12.684 -7.881 1.00 0.00 N ATOM 0 H ARG A 7 14.235 12.605 -2.811 1.00 0.00 H new ATOM 0 HA ARG A 7 11.943 14.497 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.851 11.568 -2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.585 12.716 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.415 11.895 -4.588 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.015 11.293 -3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.071 13.617 -3.652 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.462 14.202 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 7 8.166 12.709 -5.621 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.547 13.615 -6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.302 13.342 -8.059 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.002 12.417 -7.737 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.370 12.690 -8.822 1.00 0.00 H new ATOM 86 N CYS A 8 13.355 13.252 -0.207 1.00 0.00 N ATOM 87 CA CYS A 8 13.934 13.633 1.109 1.00 0.00 C ATOM 88 C CYS A 8 15.240 14.504 1.024 1.00 0.00 C ATOM 89 O CYS A 8 15.923 14.556 -0.007 1.00 0.00 O ATOM 90 CB CYS A 8 14.137 12.256 1.779 1.00 0.00 C ATOM 91 SG CYS A 8 14.972 12.375 3.367 1.00 0.00 S ATOM 0 H CYS A 8 13.437 12.256 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 8 13.288 14.302 1.678 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.168 11.777 1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.717 11.615 1.115 1.00 0.00 H new ATOM 96 N ALA A 9 15.574 15.239 2.098 1.00 0.00 N ATOM 97 CA ALA A 9 16.756 16.140 2.108 1.00 0.00 C ATOM 98 C ALA A 9 18.146 15.442 2.281 1.00 0.00 C ATOM 99 O ALA A 9 18.288 14.361 2.859 1.00 0.00 O ATOM 100 CB ALA A 9 16.515 17.190 3.209 1.00 0.00 C ATOM 0 H ALA A 9 15.048 15.232 2.972 1.00 0.00 H new ATOM 0 HA ALA A 9 16.833 16.588 1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.362 17.874 3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.607 17.750 2.985 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.405 16.690 4.171 1.00 0.00 H new ATOM 106 N TRP A 10 19.182 16.134 1.805 1.00 0.00 N ATOM 107 CA TRP A 10 20.598 15.900 2.210 1.00 0.00 C ATOM 108 C TRP A 10 21.148 16.865 3.329 1.00 0.00 C ATOM 109 O TRP A 10 22.030 16.458 4.090 1.00 0.00 O ATOM 110 CB TRP A 10 21.472 15.870 0.925 1.00 0.00 C ATOM 111 CG TRP A 10 21.549 17.154 0.080 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.362 18.271 0.346 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.768 17.513 -1.003 1.00 0.00 C ATOM 114 NE1 TRP A 10 22.125 19.322 -0.564 1.00 0.00 N ATOM 115 CE2 TRP A 10 21.135 18.823 -1.394 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.683 16.854 -1.632 1.00 0.00 C ATOM 117 CZ2 TRP A 10 20.449 19.467 -2.449 1.00 0.00 C ATOM 118 CZ3 TRP A 10 19.032 17.501 -2.682 1.00 0.00 C ATOM 119 CH2 TRP A 10 19.411 18.786 -3.089 1.00 0.00 C ATOM 0 H TRP A 10 19.077 16.883 1.120 1.00 0.00 H new ATOM 0 HA TRP A 10 20.648 14.933 2.711 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.487 15.599 1.216 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.100 15.070 0.285 1.00 0.00 H new ATOM 0 HD1 TRP A 10 23.081 18.318 1.150 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.577 20.236 -0.602 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.368 15.874 -1.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 20.722 20.466 -2.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.221 17.002 -3.191 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.893 19.258 -3.911 1.00 0.00 H new ATOM 130 N ARG A 11 20.666 18.120 3.445 1.00 0.00 N ATOM 131 CA ARG A 11 21.139 19.091 4.475 1.00 0.00 C ATOM 132 C ARG A 11 20.506 18.826 5.883 1.00 0.00 C ATOM 133 O ARG A 11 19.281 18.815 6.042 1.00 0.00 O ATOM 134 CB ARG A 11 20.840 20.541 3.999 1.00 0.00 C ATOM 135 CG ARG A 11 21.603 20.984 2.729 1.00 0.00 C ATOM 136 CD ARG A 11 21.357 22.452 2.361 1.00 0.00 C ATOM 137 NE ARG A 11 21.989 22.755 1.049 1.00 0.00 N ATOM 138 CZ ARG A 11 21.378 22.735 -0.131 1.00 0.00 C ATOM 139 NH1 ARG A 11 20.123 22.456 -0.305 1.00 0.00 N ATOM 140 NH2 ARG A 11 22.089 22.993 -1.168 1.00 0.00 N ATOM 0 H ARG A 11 19.941 18.495 2.834 1.00 0.00 H new ATOM 0 HA ARG A 11 22.215 18.958 4.590 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.770 20.632 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.082 21.230 4.808 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.671 20.828 2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.304 20.351 1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.286 22.650 2.314 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.768 23.104 3.132 1.00 0.00 H new ATOM 0 HE ARG A 11 22.979 23.000 1.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.534 22.232 0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.725 22.461 -1.244 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.082 23.202 -1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.661 22.989 -2.094 1.00 0.00 H new ATOM 153 N CYS A 12 21.352 18.610 6.899 1.00 0.00 N ATOM 154 CA CYS A 12 20.914 18.305 8.286 1.00 0.00 C ATOM 155 C CYS A 12 21.828 19.015 9.334 1.00 0.00 C ATOM 156 O CYS A 12 23.056 19.014 9.266 1.00 0.00 O ATOM 157 CB CYS A 12 20.900 16.767 8.457 1.00 0.00 C ATOM 158 SG CYS A 12 19.343 16.120 7.824 1.00 0.00 S ATOM 0 H CYS A 12 22.366 18.640 6.791 1.00 0.00 H new ATOM 0 HA CYS A 12 19.909 18.690 8.461 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.738 16.321 7.922 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.017 16.504 9.508 1.00 0.00 H new