USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 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+ -159:sc= -0.0205 (180deg=-0.319) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.523 0.660 -2.211 1.00 0.00 N ATOM 2 CA ARG A 1 -3.928 0.959 -1.972 1.00 0.00 C ATOM 3 C ARG A 1 -4.153 1.858 -0.754 1.00 0.00 C ATOM 4 O ARG A 1 -4.648 2.976 -0.889 1.00 0.00 O ATOM 5 CB ARG A 1 -4.674 -0.382 -1.851 1.00 0.00 C ATOM 6 CG ARG A 1 -6.189 -0.229 -1.630 1.00 0.00 C ATOM 7 CD ARG A 1 -6.867 -1.586 -1.402 1.00 0.00 C ATOM 8 NE ARG A 1 -6.427 -2.210 -0.141 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.207 -2.642 0.868 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.544 -2.557 0.820 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.630 -3.168 1.955 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.394 0.369 -3.201 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.321 1.536 -2.809 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.505 -0.965 -2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.250 -0.950 -1.023 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.368 0.417 -0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.636 0.261 -2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.949 -1.454 -1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.640 -2.251 -2.236 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.421 -2.327 -0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.000 -2.155 0.001 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.105 -2.894 1.602 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.614 -3.237 2.010 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.206 -3.500 2.728 1.00 0.00 H new ATOM 25 N ARG A 2 -3.775 1.346 0.422 1.00 0.00 N ATOM 26 CA ARG A 2 -3.804 2.038 1.705 1.00 0.00 C ATOM 27 C ARG A 2 -2.681 1.517 2.620 1.00 0.00 C ATOM 28 O ARG A 2 -2.841 1.485 3.841 1.00 0.00 O ATOM 29 CB ARG A 2 -5.222 1.934 2.306 1.00 0.00 C ATOM 30 CG ARG A 2 -5.697 0.497 2.603 1.00 0.00 C ATOM 31 CD ARG A 2 -7.222 0.422 2.756 1.00 0.00 C ATOM 32 NE ARG A 2 -7.715 1.242 3.876 1.00 0.00 N ATOM 33 CZ ARG A 2 -8.737 2.119 3.840 1.00 0.00 C ATOM 34 NH1 ARG A 2 -9.426 2.366 2.716 1.00 0.00 N ATOM 35 NH2 ARG A 2 -9.079 2.763 4.964 1.00 0.00 N ATOM 0 H ARG A 2 -3.424 0.392 0.504 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.600 3.101 1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.252 2.510 3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.928 2.400 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.379 -0.165 1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.222 0.138 3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.694 0.754 1.831 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.518 -0.615 2.911 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.234 1.135 4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.182 1.883 1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.194 3.037 2.726 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.568 2.586 5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.850 3.430 4.955 1.00 0.00 H new ATOM 49 N TRP A 3 -1.548 1.098 2.024 1.00 0.00 N ATOM 50 CA TRP A 3 -0.427 0.436 2.672 1.00 0.00 C ATOM 51 C TRP A 3 0.811 1.349 2.563 1.00 0.00 C ATOM 52 O TRP A 3 0.690 2.575 2.521 1.00 0.00 O ATOM 53 CB TRP A 3 -0.205 -0.957 2.037 1.00 0.00 C ATOM 54 CG TRP A 3 -1.369 -1.873 1.777 1.00 0.00 C ATOM 55 CD1 TRP A 3 -2.588 -1.847 2.365 1.00 0.00 C ATOM 56 CD2 TRP A 3 -1.393 -3.023 0.879 1.00 0.00 C ATOM 57 NE1 TRP A 3 -3.373 -2.858 1.853 1.00 0.00 N ATOM 58 CE2 TRP A 3 -2.684 -3.625 0.938 1.00 0.00 C ATOM 59 CE3 TRP A 3 -0.439 -3.635 0.036 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -3.018 -4.761 0.184 1.00 0.00 C ATOM 61 CZ3 TRP A 3 -0.759 -4.777 -0.721 1.00 0.00 C ATOM 62 CH2 TRP A 3 -2.047 -5.338 -0.651 1.00 0.00 C ATOM 0 H TRP A 3 -1.394 1.225 1.024 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.627 0.268 3.730 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.299 -0.799 1.083 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.491 -1.496 2.680 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.899 -1.141 3.121 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.345 -3.019 2.119 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.555 -3.218 -0.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.009 -5.186 0.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.012 -5.225 -1.359 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.289 -6.211 -1.239 1.00 0.00 H new ATOM 73 N TRP A 4 2.003 0.739 2.550 1.00 0.00 N ATOM 74 CA TRP A 4 3.317 1.352 2.423 1.00 0.00 C ATOM 75 C TRP A 4 3.426 2.197 1.147 1.00 0.00 C ATOM 76 O TRP A 4 3.725 3.388 1.239 1.00 0.00 O ATOM 77 CB TRP A 4 4.350 0.213 2.457 1.00 0.00 C ATOM 78 CG TRP A 4 5.795 0.582 2.317 1.00 0.00 C ATOM 79 CD1 TRP A 4 6.471 1.446 3.108 1.00 0.00 C ATOM 80 CD2 TRP A 4 6.778 0.064 1.366 1.00 0.00 C ATOM 81 NE1 TRP A 4 7.792 1.498 2.720 1.00 0.00 N ATOM 82 CE2 TRP A 4 8.043 0.652 1.659 1.00 0.00 C ATOM 83 CE3 TRP A 4 6.730 -0.847 0.288 1.00 0.00 C ATOM 84 CZ2 TRP A 4 9.204 0.335 0.935 1.00 0.00 C ATOM 85 CZ3 TRP A 4 7.883 -1.163 -0.454 1.00 0.00 C ATOM 86 CH2 TRP A 4 9.120 -0.577 -0.130 1.00 0.00 C ATOM 0 H TRP A 4 2.071 -0.275 2.635 1.00 0.00 H new ATOM 0 HA TRP A 4 3.499 2.046 3.244 1.00 0.00 H new ATOM 0 HB2 TRP A 4 4.230 -0.321 3.399 1.00 0.00 H new ATOM 0 HB3 TRP A 4 4.104 -0.488 1.659 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.040 2.010 3.922 1.00 0.00 H new ATOM 0 HE1 TRP A 4 8.497 2.088 3.162 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.790 -1.310 0.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 10.150 0.787 1.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 7.818 -1.859 -1.277 1.00 0.00 H new ATOM 0 HH2 TRP A 4 10.003 -0.828 -0.699 1.00 0.00 H new ATOM 97 N ARG A 5 3.189 1.583 -0.025 1.00 0.00 N ATOM 98 CA ARG A 5 3.328 2.189 -1.352 1.00 0.00 C ATOM 99 C ARG A 5 2.216 1.697 -2.300 1.00 0.00 C ATOM 100 O ARG A 5 2.438 1.578 -3.506 1.00 0.00 O ATOM 101 CB ARG A 5 4.744 1.908 -1.907 1.00 0.00 C ATOM 102 CG ARG A 5 5.838 2.623 -1.101 1.00 0.00 C ATOM 103 CD ARG A 5 7.228 2.421 -1.703 1.00 0.00 C ATOM 104 NE ARG A 5 8.242 3.061 -0.854 1.00 0.00 N ATOM 105 CZ ARG A 5 9.569 3.062 -1.065 1.00 0.00 C ATOM 106 NH1 ARG A 5 10.111 2.476 -2.143 1.00 0.00 N ATOM 107 NH2 ARG A 5 10.367 3.664 -0.173 1.00 0.00 N ATOM 0 H ARG A 5 2.883 0.611 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 5 3.210 3.270 -1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.930 0.834 -1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.794 2.229 -2.948 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.615 3.689 -1.057 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.831 2.253 -0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.441 1.356 -1.798 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.263 2.844 -2.707 1.00 0.00 H new ATOM 0 HE ARG A 5 7.906 3.552 -0.025 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.512 2.014 -2.828 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.122 2.492 -2.278 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.965 4.112 0.650 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.377 3.674 -0.317 1.00 0.00 H new ATOM 121 N PHE A 6 1.026 1.388 -1.756 1.00 0.00 N ATOM 122 CA PHE A 6 -0.105 0.809 -2.486 1.00 0.00 C ATOM 123 C PHE A 6 -1.431 1.414 -1.998 1.00 0.00 C ATOM 124 O PHE A 6 -1.456 2.539 -1.495 1.00 0.00 O ATOM 125 CB PHE A 6 -0.086 -0.726 -2.354 1.00 0.00 C ATOM 126 CG PHE A 6 1.235 -1.386 -2.700 1.00 0.00 C ATOM 127 CD1 PHE A 6 1.514 -1.723 -4.039 1.00 0.00 C ATOM 128 CD2 PHE A 6 2.200 -1.633 -1.702 1.00 0.00 C ATOM 129 CE1 PHE A 6 2.746 -2.307 -4.379 1.00 0.00 C ATOM 130 CE2 PHE A 6 3.432 -2.218 -2.045 1.00 0.00 C ATOM 131 CZ PHE A 6 3.706 -2.554 -3.382 1.00 0.00 C ATOM 0 H PHE A 6 0.823 1.540 -0.768 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.013 1.053 -3.544 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.349 -0.990 -1.330 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.861 -1.140 -2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.779 -1.532 -4.807 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.993 -1.373 -0.674 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.955 -2.566 -5.406 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.169 -2.410 -1.279 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.653 -3.002 -3.643 1.00 0.00 H new TER 141 PHE A 6