USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 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 ARG N :NH3+ -140:sc= -0.435 (180deg=-2.41!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.516 1.626 2.495 1.00 0.00 N ATOM 2 CA ARG A 1 -0.192 0.796 3.471 1.00 0.00 C ATOM 3 C ARG A 1 -0.609 -0.575 2.900 1.00 0.00 C ATOM 4 O ARG A 1 -0.375 -0.869 1.728 1.00 0.00 O ATOM 5 CB ARG A 1 -1.364 1.560 4.137 1.00 0.00 C ATOM 6 CG ARG A 1 -0.990 2.845 4.903 1.00 0.00 C ATOM 7 CD ARG A 1 -0.737 4.069 4.008 1.00 0.00 C ATOM 8 NE ARG A 1 -0.679 5.316 4.784 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.733 6.068 5.151 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.992 5.712 4.858 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.522 7.203 5.826 1.00 0.00 N ATOM 0 H1 ARG A 1 1.300 2.122 2.965 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.893 1.024 1.736 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.141 2.323 2.090 1.00 0.00 H new ATOM 0 HA ARG A 1 0.519 0.572 4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.087 1.820 3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.866 0.883 4.828 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.791 3.082 5.603 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.095 2.653 5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.200 3.935 3.467 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.528 4.143 3.262 1.00 0.00 H new ATOM 0 HE ARG A 1 0.244 5.641 5.070 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.172 4.850 4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.770 6.303 5.150 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.571 7.490 6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.312 7.782 6.110 1.00 0.00 H new ATOM 25 N ARG A 2 -1.217 -1.401 3.771 1.00 0.00 N ATOM 26 CA ARG A 2 -1.786 -2.737 3.545 1.00 0.00 C ATOM 27 C ARG A 2 -0.707 -3.827 3.526 1.00 0.00 C ATOM 28 O ARG A 2 -0.704 -4.691 4.402 1.00 0.00 O ATOM 29 CB ARG A 2 -2.687 -2.808 2.289 1.00 0.00 C ATOM 30 CG ARG A 2 -3.814 -1.761 2.188 1.00 0.00 C ATOM 31 CD ARG A 2 -4.996 -2.004 3.136 1.00 0.00 C ATOM 32 NE ARG A 2 -4.664 -1.734 4.543 1.00 0.00 N ATOM 33 CZ ARG A 2 -5.437 -2.050 5.596 1.00 0.00 C ATOM 34 NH1 ARG A 2 -6.639 -2.622 5.439 1.00 0.00 N ATOM 35 NH2 ARG A 2 -4.998 -1.789 6.832 1.00 0.00 N ATOM 0 H ARG A 2 -1.332 -1.120 4.745 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.434 -2.932 4.400 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.052 -2.711 1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.138 -3.799 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.396 -0.775 2.394 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.185 -1.743 1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.832 -1.371 2.837 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.328 -3.038 3.038 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.776 -1.270 4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.987 -2.828 4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.205 -2.851 6.256 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.085 -1.355 6.968 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.576 -2.024 7.639 1.00 0.00 H new ATOM 49 N TRP A 3 0.196 -3.779 2.537 1.00 0.00 N ATOM 50 CA TRP A 3 1.275 -4.744 2.311 1.00 0.00 C ATOM 51 C TRP A 3 2.353 -4.170 1.368 1.00 0.00 C ATOM 52 O TRP A 3 3.273 -4.891 0.981 1.00 0.00 O ATOM 53 CB TRP A 3 0.689 -6.065 1.774 1.00 0.00 C ATOM 54 CG TRP A 3 -0.278 -5.958 0.631 1.00 0.00 C ATOM 55 CD1 TRP A 3 -1.623 -5.911 0.755 1.00 0.00 C ATOM 56 CD2 TRP A 3 -0.016 -5.886 -0.806 1.00 0.00 C ATOM 57 NE1 TRP A 3 -2.209 -5.794 -0.485 1.00 0.00 N ATOM 58 CE2 TRP A 3 -1.266 -5.773 -1.489 1.00 0.00 C ATOM 59 CE3 TRP A 3 1.149 -5.893 -1.606 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -1.354 -5.673 -2.885 1.00 0.00 C ATOM 61 CZ3 TRP A 3 1.072 -5.795 -3.007 1.00 0.00 C ATOM 62 CH2 TRP A 3 -0.176 -5.685 -3.648 1.00 0.00 C ATOM 0 H TRP A 3 0.192 -3.032 1.843 1.00 0.00 H new ATOM 0 HA TRP A 3 1.768 -4.949 3.261 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.516 -6.702 1.461 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.188 -6.574 2.597 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.160 -5.958 1.691 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.215 -5.731 -0.641 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.116 -5.975 -1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.317 -5.588 -3.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.978 -5.804 -3.595 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.227 -5.610 -4.724 1.00 0.00 H new ATOM 73 N PHE A 4 2.249 -2.880 1.013 1.00 0.00 N ATOM 74 CA PHE A 4 3.130 -2.174 0.089 1.00 0.00 C ATOM 75 C PHE A 4 3.401 -0.747 0.595 1.00 0.00 C ATOM 76 O PHE A 4 3.030 -0.405 1.720 1.00 0.00 O ATOM 77 CB PHE A 4 2.535 -2.231 -1.332 1.00 0.00 C ATOM 78 CG PHE A 4 1.172 -1.585 -1.545 1.00 0.00 C ATOM 79 CD1 PHE A 4 -0.003 -2.247 -1.140 1.00 0.00 C ATOM 80 CD2 PHE A 4 1.069 -0.359 -2.231 1.00 0.00 C ATOM 81 CE1 PHE A 4 -1.265 -1.691 -1.410 1.00 0.00 C ATOM 82 CE2 PHE A 4 -0.194 0.185 -2.524 1.00 0.00 C ATOM 83 CZ PHE A 4 -1.362 -0.474 -2.105 1.00 0.00 C ATOM 0 H PHE A 4 1.512 -2.279 1.383 1.00 0.00 H new ATOM 0 HA PHE A 4 4.104 -2.661 0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.243 -1.758 -2.013 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.461 -3.278 -1.625 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.066 -3.190 -0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.964 0.165 -2.533 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.160 -2.199 -1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.267 1.112 -3.073 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.331 -0.046 -2.316 1.00 0.00 H new ATOM 93 N TRP A 5 4.093 0.064 -0.223 1.00 0.00 N ATOM 94 CA TRP A 5 4.588 1.399 0.130 1.00 0.00 C ATOM 95 C TRP A 5 3.495 2.410 0.525 1.00 0.00 C ATOM 96 O TRP A 5 3.821 3.486 1.029 1.00 0.00 O ATOM 97 CB TRP A 5 5.432 1.948 -1.031 1.00 0.00 C ATOM 98 CG TRP A 5 4.671 2.549 -2.178 1.00 0.00 C ATOM 99 CD1 TRP A 5 4.284 3.841 -2.248 1.00 0.00 C ATOM 100 CD2 TRP A 5 4.191 1.930 -3.413 1.00 0.00 C ATOM 101 NE1 TRP A 5 3.620 4.075 -3.431 1.00 0.00 N ATOM 102 CE2 TRP A 5 3.534 2.930 -4.195 1.00 0.00 C ATOM 103 CE3 TRP A 5 4.246 0.628 -3.957 1.00 0.00 C ATOM 104 CZ2 TRP A 5 2.978 2.658 -5.454 1.00 0.00 C ATOM 105 CZ3 TRP A 5 3.670 0.338 -5.209 1.00 0.00 C ATOM 106 CH2 TRP A 5 3.043 1.349 -5.959 1.00 0.00 C ATOM 0 H TRP A 5 4.329 -0.203 -1.179 1.00 0.00 H new ATOM 0 HA TRP A 5 5.193 1.273 1.028 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.109 2.705 -0.635 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.051 1.138 -1.417 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.469 4.584 -1.486 1.00 0.00 H new ATOM 0 HE1 TRP A 5 3.240 4.980 -3.707 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.738 -0.158 -3.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.507 3.443 -6.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.710 -0.669 -5.596 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.612 1.119 -6.922 1.00 0.00 H new