USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 68 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 NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 ARG H3 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.308 1.149 -2.153 1.00 0.00 N ATOM 2 CA ARG A 1 -3.540 1.829 -1.795 1.00 0.00 C ATOM 3 C ARG A 1 -3.653 2.126 -0.296 1.00 0.00 C ATOM 4 O ARG A 1 -3.514 3.280 0.112 1.00 0.00 O ATOM 5 CB ARG A 1 -4.751 1.042 -2.337 1.00 0.00 C ATOM 6 CG ARG A 1 -6.020 1.910 -2.368 1.00 0.00 C ATOM 7 CD ARG A 1 -7.284 1.069 -2.586 1.00 0.00 C ATOM 8 NE ARG A 1 -7.844 0.588 -1.309 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.876 1.140 -0.641 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.539 2.206 -1.115 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.256 0.615 0.531 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.292 0.977 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.527 2.810 -2.270 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.531 0.681 -3.342 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.924 0.165 -1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.107 2.459 -1.431 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.934 2.650 -3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.032 1.664 -3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.049 0.217 -3.225 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.411 -0.237 -0.894 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.266 2.622 -2.005 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.316 2.600 -0.585 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.765 -0.195 0.910 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.036 1.025 1.045 1.00 0.00 H new ATOM 25 N ARG A 2 -3.924 1.089 0.503 1.00 0.00 N ATOM 26 CA ARG A 2 -4.277 1.201 1.915 1.00 0.00 C ATOM 27 C ARG A 2 -3.076 1.077 2.870 1.00 0.00 C ATOM 28 O ARG A 2 -3.246 1.299 4.069 1.00 0.00 O ATOM 29 CB ARG A 2 -5.396 0.195 2.231 1.00 0.00 C ATOM 30 CG ARG A 2 -4.964 -1.273 2.102 1.00 0.00 C ATOM 31 CD ARG A 2 -6.113 -2.241 2.405 1.00 0.00 C ATOM 32 NE ARG A 2 -7.164 -2.182 1.379 1.00 0.00 N ATOM 33 CZ ARG A 2 -8.308 -2.888 1.389 1.00 0.00 C ATOM 34 NH1 ARG A 2 -8.601 -3.735 2.388 1.00 0.00 N ATOM 35 NH2 ARG A 2 -9.175 -2.742 0.379 1.00 0.00 N ATOM 0 H ARG A 2 -3.902 0.124 0.173 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.644 2.212 2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.754 0.371 3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.236 0.377 1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.594 -1.454 1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.137 -1.468 2.784 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.724 -3.257 2.469 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.542 -2.002 3.378 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.012 -1.551 0.592 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.949 -3.855 3.163 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.476 -4.259 2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.964 -2.101 -0.386 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.047 -3.272 0.374 1.00 0.00 H new ATOM 49 N TRP A 3 -1.875 0.747 2.362 1.00 0.00 N ATOM 50 CA TRP A 3 -0.620 0.795 3.096 1.00 0.00 C ATOM 51 C TRP A 3 0.554 0.935 2.121 1.00 0.00 C ATOM 52 O TRP A 3 0.541 0.422 1.003 1.00 0.00 O ATOM 53 CB TRP A 3 -0.417 -0.419 4.031 1.00 0.00 C ATOM 54 CG TRP A 3 -1.326 -1.612 3.918 1.00 0.00 C ATOM 55 CD1 TRP A 3 -2.159 -2.037 4.896 1.00 0.00 C ATOM 56 CD2 TRP A 3 -1.492 -2.565 2.819 1.00 0.00 C ATOM 57 NE1 TRP A 3 -2.822 -3.173 4.490 1.00 0.00 N ATOM 58 CE2 TRP A 3 -2.458 -3.541 3.212 1.00 0.00 C ATOM 59 CE3 TRP A 3 -0.934 -2.709 1.530 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -2.860 -4.588 2.368 1.00 0.00 C ATOM 61 CZ3 TRP A 3 -1.329 -3.753 0.674 1.00 0.00 C ATOM 62 CH2 TRP A 3 -2.291 -4.690 1.089 1.00 0.00 C ATOM 0 H TRP A 3 -1.759 0.431 1.399 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.662 1.672 3.742 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.604 -0.773 3.886 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.485 -0.055 5.056 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.285 -1.556 5.854 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.498 -3.679 5.063 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.189 -2.003 1.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.597 -5.305 2.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.890 -3.835 -0.309 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.592 -5.487 0.425 1.00 0.00 H new ATOM 73 N TRP A 4 1.589 1.603 2.637 1.00 0.00 N ATOM 74 CA TRP A 4 2.932 1.804 2.099 1.00 0.00 C ATOM 75 C TRP A 4 2.930 2.209 0.613 1.00 0.00 C ATOM 76 O TRP A 4 2.361 3.245 0.273 1.00 0.00 O ATOM 77 CB TRP A 4 3.808 0.587 2.471 1.00 0.00 C ATOM 78 CG TRP A 4 5.295 0.767 2.358 1.00 0.00 C ATOM 79 CD1 TRP A 4 5.991 1.815 2.857 1.00 0.00 C ATOM 80 CD2 TRP A 4 6.295 -0.121 1.761 1.00 0.00 C ATOM 81 NE1 TRP A 4 7.335 1.648 2.608 1.00 0.00 N ATOM 82 CE2 TRP A 4 7.584 0.466 1.945 1.00 0.00 C ATOM 83 CE3 TRP A 4 6.254 -1.362 1.084 1.00 0.00 C ATOM 84 CZ2 TRP A 4 8.764 -0.148 1.495 1.00 0.00 C ATOM 85 CZ3 TRP A 4 7.430 -1.985 0.627 1.00 0.00 C ATOM 86 CH2 TRP A 4 8.684 -1.382 0.831 1.00 0.00 C ATOM 0 H TRP A 4 1.493 2.066 3.541 1.00 0.00 H new ATOM 0 HA TRP A 4 3.396 2.673 2.566 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.577 0.302 3.497 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.517 -0.249 1.835 1.00 0.00 H new ATOM 0 HD1 TRP A 4 5.557 2.658 3.374 1.00 0.00 H new ATOM 0 HE1 TRP A 4 8.056 2.316 2.880 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.301 -1.841 0.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 9.722 0.324 1.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 7.369 -2.934 0.115 1.00 0.00 H new ATOM 0 HH2 TRP A 4 9.582 -1.867 0.478 1.00 0.00 H new ATOM 97 N ARG A 5 3.580 1.419 -0.258 1.00 0.00 N ATOM 98 CA ARG A 5 3.764 1.673 -1.689 1.00 0.00 C ATOM 99 C ARG A 5 2.498 1.414 -2.529 1.00 0.00 C ATOM 100 O ARG A 5 2.568 1.478 -3.758 1.00 0.00 O ATOM 101 CB ARG A 5 4.945 0.821 -2.192 1.00 0.00 C ATOM 102 CG ARG A 5 6.288 1.352 -1.669 1.00 0.00 C ATOM 103 CD ARG A 5 7.449 0.481 -2.153 1.00 0.00 C ATOM 104 NE ARG A 5 8.732 0.993 -1.648 1.00 0.00 N ATOM 105 CZ ARG A 5 9.693 1.619 -2.353 1.00 0.00 C ATOM 106 NH1 ARG A 5 9.587 1.823 -3.675 1.00 0.00 N ATOM 107 NH2 ARG A 5 10.788 2.050 -1.714 1.00 0.00 N ATOM 0 H ARG A 5 4.012 0.543 0.036 1.00 0.00 H new ATOM 0 HA ARG A 5 3.978 2.734 -1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.812 -0.212 -1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.954 0.818 -3.282 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.433 2.378 -2.007 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.275 1.374 -0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.304 -0.546 -1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.464 0.460 -3.243 1.00 0.00 H new ATOM 0 HE ARG A 5 8.914 0.859 -0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.759 1.500 -4.176 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.334 2.301 -4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.884 1.902 -0.709 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.526 2.526 -2.232 1.00 0.00 H new ATOM 121 N PHE A 6 1.352 1.130 -1.891 1.00 0.00 N ATOM 122 CA PHE A 6 0.077 0.819 -2.534 1.00 0.00 C ATOM 123 C PHE A 6 -1.070 1.558 -1.837 1.00 0.00 C ATOM 124 O PHE A 6 -0.836 2.505 -1.083 1.00 0.00 O ATOM 125 CB PHE A 6 -0.147 -0.701 -2.580 1.00 0.00 C ATOM 126 CG PHE A 6 1.089 -1.504 -2.952 1.00 0.00 C ATOM 127 CD1 PHE A 6 1.548 -1.505 -4.284 1.00 0.00 C ATOM 128 CD2 PHE A 6 1.829 -2.176 -1.959 1.00 0.00 C ATOM 129 CE1 PHE A 6 2.744 -2.163 -4.619 1.00 0.00 C ATOM 130 CE2 PHE A 6 3.023 -2.839 -2.297 1.00 0.00 C ATOM 131 CZ PHE A 6 3.482 -2.829 -3.625 1.00 0.00 C ATOM 0 H PHE A 6 1.292 1.111 -0.873 1.00 0.00 H new ATOM 0 HA PHE A 6 0.103 1.169 -3.566 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.502 -1.034 -1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.937 -0.919 -3.299 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.979 -0.999 -5.050 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.479 -2.182 -0.937 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.096 -2.157 -5.640 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.587 -3.356 -1.535 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.402 -3.333 -3.882 1.00 0.00 H new TER 141 PHE A 6