USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 4 ASN : amide:sc= -5.28! C(o=-5.3!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00328 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.224 -7.128 0.996 1.00 0.00 N ATOM 2 CA PRO A 1 2.536 -5.827 1.546 1.00 0.00 C ATOM 3 C PRO A 1 1.961 -4.741 0.647 1.00 0.00 C ATOM 4 O PRO A 1 1.352 -5.039 -0.378 1.00 0.00 O ATOM 5 CB PRO A 1 4.062 -5.767 1.568 1.00 0.00 C ATOM 6 CG PRO A 1 4.452 -6.653 0.386 1.00 0.00 C ATOM 7 CD PRO A 1 3.398 -7.757 0.432 1.00 0.00 C ATOM 0 H2 PRO A 1 1.508 -7.032 0.276 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.834 -7.724 1.727 1.00 0.00 H new ATOM 0 HA PRO A 1 2.114 -5.674 2.540 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.429 -4.748 1.448 1.00 0.00 H new ATOM 0 HB3 PRO A 1 4.468 -6.143 2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.425 -6.106 -0.556 1.00 0.00 H new ATOM 0 HG3 PRO A 1 5.461 -7.051 0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 1 3.195 -8.151 -0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 1 3.730 -8.595 1.045 1.00 0.00 H new ATOM 17 N PHE A 2 2.154 -3.479 1.034 1.00 0.00 N ATOM 18 CA PHE A 2 1.653 -2.359 0.264 1.00 0.00 C ATOM 19 C PHE A 2 2.771 -1.354 0.026 1.00 0.00 C ATOM 20 O PHE A 2 3.218 -0.688 0.957 1.00 0.00 O ATOM 21 CB PHE A 2 0.490 -1.709 1.009 1.00 0.00 C ATOM 22 CG PHE A 2 0.771 -1.472 2.474 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.442 -0.313 2.879 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.357 -2.411 3.426 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.700 -0.092 4.238 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.615 -2.191 4.784 1.00 0.00 C ATOM 27 CZ PHE A 2 1.286 -1.031 5.190 1.00 0.00 C ATOM 0 H PHE A 2 2.657 -3.215 1.881 1.00 0.00 H new ATOM 0 HA PHE A 2 1.296 -2.710 -0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.251 -0.757 0.534 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.392 -2.343 0.914 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.761 0.411 2.144 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.161 -3.305 3.113 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.218 0.802 4.551 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.297 -2.916 5.519 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.484 -0.861 6.238 1.00 0.00 H new ATOM 37 N CYS A 3 3.221 -1.245 -1.226 1.00 0.00 N ATOM 38 CA CYS A 3 4.282 -0.324 -1.581 1.00 0.00 C ATOM 39 C CYS A 3 3.824 1.107 -1.339 1.00 0.00 C ATOM 40 O CYS A 3 4.611 2.042 -1.460 1.00 0.00 O ATOM 41 CB CYS A 3 4.666 -0.530 -3.044 1.00 0.00 C ATOM 42 SG CYS A 3 5.485 0.897 -3.797 1.00 0.00 S ATOM 0 H CYS A 3 2.859 -1.790 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 3 5.157 -0.514 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.325 -1.395 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.768 -0.764 -3.615 1.00 0.00 H new ATOM 47 N ASN A 4 2.544 1.275 -0.997 1.00 0.00 N ATOM 48 CA ASN A 4 1.990 2.590 -0.741 1.00 0.00 C ATOM 49 C ASN A 4 1.565 2.698 0.716 1.00 0.00 C ATOM 50 O ASN A 4 2.343 3.132 1.563 1.00 0.00 O ATOM 51 CB ASN A 4 0.803 2.829 -1.670 1.00 0.00 C ATOM 52 CG ASN A 4 -0.097 3.930 -1.128 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.349 5.059 -0.933 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.368 3.601 -0.886 1.00 0.00 N ATOM 0 H ASN A 4 1.878 0.510 -0.893 1.00 0.00 H new ATOM 0 HA ASN A 4 2.746 3.351 -0.934 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.162 3.102 -2.662 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.231 1.908 -1.781 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.016 4.301 -0.523 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.691 2.650 -1.064 1.00 0.00 H new ATOM 61 N ALA A 5 0.324 2.301 1.007 1.00 0.00 N ATOM 62 CA ALA A 5 -0.200 2.355 2.357 1.00 0.00 C ATOM 63 C ALA A 5 -1.712 2.178 2.330 1.00 0.00 C ATOM 64 O ALA A 5 -2.376 2.337 3.352 1.00 0.00 O ATOM 65 CB ALA A 5 0.177 3.689 2.994 1.00 0.00 C ATOM 0 H ALA A 5 -0.333 1.938 0.316 1.00 0.00 H new ATOM 0 HA ALA A 5 0.230 1.549 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.216 3.731 4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.262 3.785 3.021 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.245 4.505 2.407 1.00 0.00 H new ATOM 71 N PHE A 6 -2.255 1.849 1.156 1.00 0.00 N ATOM 72 CA PHE A 6 -3.683 1.653 1.004 1.00 0.00 C ATOM 73 C PHE A 6 -3.947 0.426 0.143 1.00 0.00 C ATOM 74 O PHE A 6 -5.051 -0.115 0.150 1.00 0.00 O ATOM 75 CB PHE A 6 -4.302 2.899 0.377 1.00 0.00 C ATOM 76 CG PHE A 6 -4.839 3.881 1.391 1.00 0.00 C ATOM 77 CD1 PHE A 6 -5.907 3.517 2.220 1.00 0.00 C ATOM 78 CD2 PHE A 6 -4.268 5.154 1.503 1.00 0.00 C ATOM 79 CE1 PHE A 6 -6.403 4.427 3.162 1.00 0.00 C ATOM 80 CE2 PHE A 6 -4.764 6.064 2.444 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.832 5.700 3.273 1.00 0.00 C ATOM 0 H PHE A 6 -1.718 1.714 0.299 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.138 1.490 1.981 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.552 3.397 -0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.111 2.597 -0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.348 2.535 2.133 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.444 5.434 0.863 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.226 4.146 3.803 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.323 7.046 2.530 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.215 6.402 3.999 1.00 0.00 H new ATOM 91 N THR A 7 -2.929 -0.012 -0.601 1.00 0.00 N ATOM 92 CA THR A 7 -3.059 -1.171 -1.461 1.00 0.00 C ATOM 93 C THR A 7 -1.686 -1.759 -1.751 1.00 0.00 C ATOM 94 O THR A 7 -1.388 -2.882 -1.352 1.00 0.00 O ATOM 95 CB THR A 7 -3.759 -0.767 -2.756 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.342 0.527 -3.130 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.270 -0.773 -2.541 1.00 0.00 C ATOM 0 H THR A 7 -2.008 0.425 -0.619 1.00 0.00 H new ATOM 0 HA THR A 7 -3.658 -1.932 -0.961 1.00 0.00 H new ATOM 0 HB THR A 7 -3.502 -1.474 -3.545 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.789 0.787 -3.962 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.770 -0.485 -3.465 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.592 -1.773 -2.251 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.528 -0.066 -1.753 1.00 0.00 H new ATOM 105 N GLY A 8 -0.845 -0.992 -2.450 1.00 0.00 N ATOM 106 CA GLY A 8 0.490 -1.440 -2.790 1.00 0.00 C ATOM 107 C GLY A 8 1.115 -0.507 -3.818 1.00 0.00 C ATOM 108 O GLY A 8 1.902 -0.940 -4.657 1.00 0.00 O ATOM 0 H GLY A 8 -1.074 -0.057 -2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.109 -1.472 -1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.450 -2.455 -3.186 1.00 0.00 H new ATOM 112 N CYS A 9 0.759 0.778 -3.751 1.00 0.00 N ATOM 113 CA CYS A 9 1.283 1.766 -4.672 1.00 0.00 C ATOM 114 C CYS A 9 1.322 1.187 -6.080 1.00 0.00 C ATOM 115 O CYS A 9 0.322 0.663 -6.565 1.00 0.00 O ATOM 116 CB CYS A 9 2.678 2.191 -4.223 1.00 0.00 C ATOM 117 SG CYS A 9 4.018 1.462 -5.197 1.00 0.00 S ATOM 0 H CYS A 9 0.106 1.151 -3.062 1.00 0.00 H new ATOM 0 HA CYS A 9 0.636 2.643 -4.678 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.751 3.277 -4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.812 1.916 -3.177 1.00 0.00 H new