USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 58 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.361 -10.136 -1.067 1.00 0.00 N ATOM 2 CA ARG A 1 0.763 -8.814 -0.757 1.00 0.00 C ATOM 3 C ARG A 1 1.823 -7.693 -0.865 1.00 0.00 C ATOM 4 O ARG A 1 2.522 -7.390 0.113 1.00 0.00 O ATOM 5 CB ARG A 1 0.073 -8.937 0.653 1.00 0.00 C ATOM 6 CG ARG A 1 -0.793 -7.726 1.142 1.00 0.00 C ATOM 7 CD ARG A 1 -1.495 -7.899 2.503 1.00 0.00 C ATOM 8 NE ARG A 1 -2.527 -8.995 2.458 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.236 -9.394 3.492 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.018 -10.425 3.317 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.209 -8.839 4.679 1.00 0.00 N ATOM 0 H1 ARG A 1 0.632 -10.874 -0.989 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.741 -10.127 -2.035 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.129 -10.336 -0.395 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.000 -8.527 -1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.563 -9.822 0.640 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.852 -9.115 1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.152 -6.846 1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.553 -7.521 0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.754 -8.127 3.269 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.971 -6.961 2.789 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.687 -9.460 1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.060 -10.885 2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.587 -10.771 4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.605 -8.035 4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.792 -9.211 5.429 1.00 0.00 H new ATOM 26 N ALA A 2 1.960 -7.023 -2.019 1.00 0.00 N ATOM 27 CA ALA A 2 2.758 -5.793 -2.144 1.00 0.00 C ATOM 28 C ALA A 2 2.056 -4.558 -1.567 1.00 0.00 C ATOM 29 O ALA A 2 1.429 -3.764 -2.296 1.00 0.00 O ATOM 30 CB ALA A 2 3.125 -5.644 -3.626 1.00 0.00 C ATOM 0 H ALA A 2 1.521 -7.318 -2.891 1.00 0.00 H new ATOM 0 HA ALA A 2 3.664 -5.872 -1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.719 -4.741 -3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.702 -6.511 -3.947 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.214 -5.574 -4.221 1.00 0.00 H new ATOM 36 N CYS A 3 2.165 -4.355 -0.244 1.00 0.00 N ATOM 37 CA CYS A 3 1.606 -3.139 0.429 1.00 0.00 C ATOM 38 C CYS A 3 0.049 -2.955 0.298 1.00 0.00 C ATOM 39 O CYS A 3 -0.726 -3.905 0.376 1.00 0.00 O ATOM 40 CB CYS A 3 2.553 -1.953 0.116 1.00 0.00 C ATOM 41 SG CYS A 3 2.213 -0.509 1.139 1.00 0.00 S ATOM 0 H CYS A 3 2.630 -5.005 0.390 1.00 0.00 H new ATOM 0 HA CYS A 3 1.614 -3.243 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.586 -2.267 0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.454 -1.681 -0.935 1.00 0.00 H new ATOM 46 N ARG A 4 -0.426 -1.702 0.145 1.00 0.00 N ATOM 47 CA ARG A 4 -1.833 -1.381 -0.243 1.00 0.00 C ATOM 48 C ARG A 4 -1.813 -0.264 -1.348 1.00 0.00 C ATOM 49 O ARG A 4 -2.230 -0.551 -2.467 1.00 0.00 O ATOM 50 CB ARG A 4 -2.706 -0.971 0.997 1.00 0.00 C ATOM 51 CG ARG A 4 -3.120 -2.161 1.887 1.00 0.00 C ATOM 52 CD ARG A 4 -3.992 -1.718 3.067 1.00 0.00 C ATOM 53 NE ARG A 4 -5.346 -1.264 2.601 1.00 0.00 N ATOM 54 CZ ARG A 4 -6.252 -0.659 3.368 1.00 0.00 C ATOM 55 NH1 ARG A 4 -7.376 -0.322 2.822 1.00 0.00 N ATOM 56 NH2 ARG A 4 -6.080 -0.398 4.639 1.00 0.00 N ATOM 0 H ARG A 4 0.152 -0.873 0.286 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.304 -2.275 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.149 -0.254 1.601 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.604 -0.462 0.645 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.665 -2.890 1.287 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.227 -2.661 2.263 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.104 -2.544 3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.498 -0.908 3.603 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.590 -1.431 1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.544 -0.521 1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.094 0.143 3.378 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.209 -0.661 5.100 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.817 0.069 5.168 1.00 0.00 H new ATOM 70 N PHE A 5 -1.264 0.935 -1.053 1.00 0.00 N ATOM 71 CA PHE A 5 -1.133 2.046 -2.049 1.00 0.00 C ATOM 72 C PHE A 5 0.335 2.597 -2.049 1.00 0.00 C ATOM 73 O PHE A 5 1.016 2.502 -3.083 1.00 0.00 O ATOM 74 CB PHE A 5 -2.263 3.136 -1.998 1.00 0.00 C ATOM 75 CG PHE A 5 -2.744 3.624 -0.609 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.744 2.959 0.085 1.00 0.00 C ATOM 77 CD2 PHE A 5 -2.200 4.792 -0.075 1.00 0.00 C ATOM 78 CE1 PHE A 5 -4.200 3.450 1.324 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.653 5.286 1.138 1.00 0.00 C ATOM 80 CZ PHE A 5 -3.655 4.620 1.851 1.00 0.00 C ATOM 0 H PHE A 5 -0.899 1.169 -0.130 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.316 1.617 -3.034 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.913 4.006 -2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.129 2.744 -2.532 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.176 2.059 -0.327 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.421 5.315 -0.610 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.971 2.921 1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.228 6.195 1.537 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.002 5.007 2.798 1.00 0.00 H new ATOM 90 N PHE A 6 0.810 3.152 -0.899 1.00 0.00 N ATOM 91 CA PHE A 6 2.227 3.581 -0.741 1.00 0.00 C ATOM 92 C PHE A 6 2.705 3.245 0.691 1.00 0.00 C ATOM 93 O PHE A 6 2.172 3.763 1.674 1.00 0.00 O ATOM 94 CB PHE A 6 2.329 5.086 -1.092 1.00 0.00 C ATOM 95 CG PHE A 6 3.751 5.657 -1.059 1.00 0.00 C ATOM 96 CD1 PHE A 6 4.725 5.234 -1.972 1.00 0.00 C ATOM 97 CD2 PHE A 6 4.110 6.574 -0.058 1.00 0.00 C ATOM 98 CE1 PHE A 6 6.049 5.625 -1.803 1.00 0.00 C ATOM 99 CE2 PHE A 6 5.402 7.051 0.040 1.00 0.00 C ATOM 100 CZ PHE A 6 6.378 6.565 -0.825 1.00 0.00 C ATOM 0 H PHE A 6 0.234 3.312 -0.072 1.00 0.00 H new ATOM 0 HA PHE A 6 2.889 3.046 -1.422 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.913 5.242 -2.087 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.709 5.650 -0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.449 4.605 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.364 6.911 0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.822 5.202 -2.428 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.653 7.795 0.782 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.395 6.917 -0.739 1.00 0.00 H new ATOM 110 N CYS A 7 3.755 2.400 0.820 1.00 0.00 N ATOM 111 CA CYS A 7 4.459 2.197 2.094 1.00 0.00 C ATOM 112 C CYS A 7 5.558 3.264 2.209 1.00 0.00 C ATOM 113 O CYS A 7 5.193 4.568 2.160 1.00 0.00 O ATOM 114 CB CYS A 7 4.907 0.724 2.157 1.00 0.00 C ATOM 115 SG CYS A 7 3.544 -0.320 2.620 1.00 0.00 S ATOM 116 OXT CYS A 7 6.743 3.000 2.342 1.00 0.00 O ATOM 0 H CYS A 7 4.130 1.848 0.048 1.00 0.00 H new ATOM 0 HA CYS A 7 3.838 2.342 2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.297 0.414 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.718 0.615 2.877 1.00 0.00 H new