USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 14 SER OG : rot -26:sc= 0.304 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -1.182 2.030 -2.042 1.00 0.00 N ATOM 2 CA GLY A 11 -0.167 1.949 -3.111 1.00 0.00 C ATOM 3 C GLY A 11 1.076 1.236 -2.646 1.00 0.00 C ATOM 4 O GLY A 11 1.265 1.030 -1.446 1.00 0.00 O ATOM 0 HA2 GLY A 11 -0.586 1.427 -3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.093 2.954 -3.443 1.00 0.00 H new ATOM 10 N PHE A 12 1.927 0.856 -3.584 1.00 0.00 N ATOM 11 CA PHE A 12 3.170 0.157 -3.244 1.00 0.00 C ATOM 12 C PHE A 12 4.300 1.144 -2.995 1.00 0.00 C ATOM 13 O PHE A 12 4.119 2.358 -3.120 1.00 0.00 O ATOM 14 CB PHE A 12 3.579 -0.860 -4.333 1.00 0.00 C ATOM 15 CG PHE A 12 2.766 -2.129 -4.329 1.00 0.00 C ATOM 16 CD1 PHE A 12 1.404 -2.104 -4.564 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.375 -3.350 -4.092 1.00 0.00 C ATOM 18 CE1 PHE A 12 0.663 -3.269 -4.562 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.641 -4.519 -4.088 1.00 0.00 C ATOM 20 CZ PHE A 12 1.283 -4.478 -4.323 1.00 0.00 C ATOM 0 H PHE A 12 1.788 1.015 -4.582 1.00 0.00 H new ATOM 0 HA PHE A 12 2.980 -0.399 -2.326 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.487 -0.386 -5.310 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.630 -1.115 -4.200 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.913 -1.161 -4.752 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.439 -3.388 -3.908 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.400 -3.234 -4.747 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.129 -5.464 -3.901 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.706 -5.391 -4.320 1.00 0.00 H new ATOM 30 N ARG A 13 5.454 0.621 -2.641 1.00 0.00 N ATOM 31 CA ARG A 13 6.615 1.446 -2.358 1.00 0.00 C ATOM 32 C ARG A 13 7.351 1.814 -3.639 1.00 0.00 C ATOM 33 O ARG A 13 7.649 0.948 -4.469 1.00 0.00 O ATOM 34 CB ARG A 13 7.565 0.723 -1.391 1.00 0.00 C ATOM 35 CG ARG A 13 8.032 -0.648 -1.877 1.00 0.00 C ATOM 36 CD ARG A 13 8.997 -1.296 -0.900 1.00 0.00 C ATOM 37 NE ARG A 13 10.288 -0.604 -0.841 1.00 0.00 N ATOM 38 CZ ARG A 13 11.124 -0.668 0.197 1.00 0.00 C ATOM 39 NH1 ARG A 13 10.803 -1.389 1.267 1.00 0.00 N ATOM 40 NH2 ARG A 13 12.285 -0.018 0.157 1.00 0.00 N ATOM 0 H ARG A 13 5.617 -0.381 -2.541 1.00 0.00 H new ATOM 0 HA ARG A 13 6.266 2.366 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.439 1.352 -1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.065 0.604 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.168 -1.297 -2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.514 -0.544 -2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.549 -1.308 0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.158 -2.335 -1.189 1.00 0.00 H new ATOM 0 HE ARG A 13 10.564 -0.038 -1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.917 -1.894 1.295 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.443 -1.437 2.060 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.535 0.529 -0.667 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.924 -0.067 0.950 1.00 0.00 H new ATOM 54 N SER A 14 7.643 3.089 -3.798 1.00 0.00 N ATOM 55 CA SER A 14 8.361 3.561 -4.962 1.00 0.00 C ATOM 56 C SER A 14 9.863 3.291 -4.813 1.00 0.00 C ATOM 57 O SER A 14 10.398 3.313 -3.698 1.00 0.00 O ATOM 58 CB SER A 14 8.095 5.054 -5.179 1.00 0.00 C ATOM 59 OG SER A 14 6.717 5.288 -5.448 1.00 0.00 O ATOM 0 H SER A 14 7.392 3.819 -3.131 1.00 0.00 H new ATOM 0 HA SER A 14 8.005 3.017 -5.837 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.398 5.614 -4.294 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.699 5.419 -6.010 1.00 0.00 H new ATOM 0 HG SER A 14 6.319 4.483 -5.841 1.00 0.00 H new ATOM 65 N PRO A 15 10.559 2.997 -5.927 1.00 0.00 N ATOM 66 CA PRO A 15 9.953 2.921 -7.259 1.00 0.00 C ATOM 67 C PRO A 15 9.172 1.620 -7.462 1.00 0.00 C ATOM 68 O PRO A 15 9.691 0.529 -7.202 1.00 0.00 O ATOM 69 CB PRO A 15 11.162 2.963 -8.218 1.00 0.00 C ATOM 70 CG PRO A 15 12.365 3.190 -7.350 1.00 0.00 C ATOM 71 CD PRO A 15 11.990 2.727 -5.976 1.00 0.00 C ATOM 0 HA PRO A 15 9.236 3.726 -7.421 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.252 2.030 -8.775 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.052 3.762 -8.951 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.225 2.635 -7.725 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.644 4.244 -7.342 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.208 1.669 -5.832 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.532 3.272 -5.203 1.00 0.00 H new ATOM 79 N CYS A 16 7.933 1.736 -7.911 1.00 0.00 N ATOM 80 CA CYS A 16 7.100 0.573 -8.150 1.00 0.00 C ATOM 81 C CYS A 16 6.620 0.555 -9.624 1.00 0.00 C ATOM 82 O CYS A 16 5.888 1.448 -10.039 1.00 0.00 O ATOM 83 CB CYS A 16 5.891 0.637 -7.203 1.00 0.00 C ATOM 84 SG CYS A 16 5.385 2.350 -6.784 1.00 0.00 S ATOM 0 H CYS A 16 7.482 2.628 -8.117 1.00 0.00 H new ATOM 0 HA CYS A 16 7.671 -0.337 -7.964 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.050 0.120 -7.664 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.130 0.101 -6.284 1.00 0.00 H new ATOM 89 N ALA A 17 7.037 -0.448 -10.415 1.00 0.00 N ATOM 90 CA ALA A 17 6.628 -0.531 -11.805 1.00 0.00 C ATOM 91 C ALA A 17 6.194 -1.950 -12.169 1.00 0.00 C ATOM 92 O ALA A 17 6.783 -2.918 -11.692 1.00 0.00 O ATOM 93 CB ALA A 17 7.756 -0.072 -12.715 1.00 0.00 C ATOM 0 H ALA A 17 7.652 -1.201 -10.108 1.00 0.00 H new ATOM 0 HA ALA A 17 5.772 0.129 -11.945 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.435 -0.140 -13.755 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.015 0.961 -12.481 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.628 -0.708 -12.562 1.00 0.00 H new ATOM 99 N PRO A 18 5.151 -2.098 -13.008 1.00 0.00 N ATOM 100 CA PRO A 18 4.370 -0.993 -13.523 1.00 0.00 C ATOM 101 C PRO A 18 3.091 -0.786 -12.707 1.00 0.00 C ATOM 102 O PRO A 18 2.312 0.126 -12.971 1.00 0.00 O ATOM 103 CB PRO A 18 4.028 -1.457 -14.947 1.00 0.00 C ATOM 104 CG PRO A 18 4.240 -2.953 -14.961 1.00 0.00 C ATOM 105 CD PRO A 18 4.691 -3.359 -13.576 1.00 0.00 C ATOM 0 HA PRO A 18 4.900 -0.042 -13.484 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.998 -1.207 -15.202 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.667 -0.966 -15.681 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.318 -3.469 -15.231 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.989 -3.228 -15.704 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.876 -3.792 -12.995 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.488 -4.102 -13.611 1.00 0.00 H new ATOM 113 N PHE A 19 2.888 -1.648 -11.719 1.00 0.00 N ATOM 114 CA PHE A 19 1.720 -1.575 -10.854 1.00 0.00 C ATOM 115 C PHE A 19 2.139 -1.126 -9.472 1.00 0.00 C ATOM 116 O PHE A 19 3.056 -1.700 -8.877 1.00 0.00 O ATOM 117 CB PHE A 19 1.023 -2.939 -10.754 1.00 0.00 C ATOM 118 CG PHE A 19 0.930 -3.683 -12.055 1.00 0.00 C ATOM 119 CD1 PHE A 19 1.584 -4.893 -12.220 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.195 -3.173 -13.111 1.00 0.00 C ATOM 121 CE1 PHE A 19 1.508 -5.579 -13.412 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.114 -3.854 -14.307 1.00 0.00 C ATOM 123 CZ PHE A 19 0.774 -5.058 -14.459 1.00 0.00 C ATOM 0 H PHE A 19 3.525 -2.413 -11.496 1.00 0.00 H new ATOM 0 HA PHE A 19 1.021 -0.858 -11.284 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.560 -3.556 -10.034 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.017 -2.792 -10.360 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.160 -5.303 -11.404 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.321 -2.231 -12.997 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.021 -6.522 -13.527 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.464 -3.447 -15.123 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.716 -5.591 -15.396 1.00 0.00 H new ATOM 133 N CYS A 20 1.498 -0.104 -8.965 1.00 0.00 N ATOM 134 CA CYS A 20 1.826 0.390 -7.660 1.00 0.00 C ATOM 135 C CYS A 20 0.564 0.566 -6.821 1.00 0.00 C ATOM 136 O CYS A 20 0.302 1.642 -6.284 1.00 0.00 O ATOM 137 CB CYS A 20 2.596 1.705 -7.776 1.00 0.00 C ATOM 138 SG CYS A 20 3.433 2.211 -6.244 1.00 0.00 S ATOM 0 H CYS A 20 0.747 0.399 -9.438 1.00 0.00 H new ATOM 0 HA CYS A 20 2.463 -0.338 -7.157 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.338 1.611 -8.569 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.906 2.493 -8.078 1.00 0.00 H new HETATM 143 N NH2 A 21 -0.202 -0.500 -6.684 1.00 0.00 N TER 146 NH2 A 21