USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 Set 1.1: A 3 SER OG : rot 52:sc= 0.07 USER MOD Set 1.2: A 7 ASN : amide:sc= 0 X(o=0.07,f=0.07) USER MOD Single : A 1 SER N :NH3+ 138:sc= 0.0634 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.474 25.554 13.406 1.00 0.00 N ATOM 2 CA SER A 1 13.648 24.718 13.744 1.00 0.00 C ATOM 3 C SER A 1 13.505 23.360 13.147 1.00 0.00 C ATOM 4 O SER A 1 12.390 22.856 13.021 1.00 0.00 O ATOM 5 CB SER A 1 13.835 24.595 15.265 1.00 0.00 C ATOM 6 OG SER A 1 14.036 25.873 15.851 1.00 0.00 O ATOM 0 H1 SER A 1 12.183 26.099 14.243 1.00 0.00 H new ATOM 0 H2 SER A 1 12.723 26.208 12.637 1.00 0.00 H new ATOM 0 H3 SER A 1 11.689 24.943 13.101 1.00 0.00 H new ATOM 0 HA SER A 1 14.529 25.208 13.330 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.959 24.121 15.707 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.688 23.952 15.481 1.00 0.00 H new ATOM 0 HG SER A 1 14.151 25.774 16.819 1.00 0.00 H new ATOM 14 N CYS A 2 14.612 22.700 12.762 1.00 0.00 N ATOM 15 CA CYS A 2 14.591 21.388 12.194 1.00 0.00 C ATOM 16 C CYS A 2 14.401 20.348 13.245 1.00 0.00 C ATOM 17 O CYS A 2 14.236 20.657 14.424 1.00 0.00 O ATOM 18 CB CYS A 2 15.837 21.112 11.337 1.00 0.00 C ATOM 19 SG CYS A 2 17.360 21.875 11.967 1.00 0.00 S ATOM 0 H CYS A 2 15.550 23.091 12.849 1.00 0.00 H new ATOM 0 HA CYS A 2 13.733 21.338 11.524 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.986 20.034 11.269 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.655 21.473 10.325 1.00 0.00 H new ATOM 24 N SER A 3 14.327 19.061 12.862 1.00 0.00 N ATOM 25 CA SER A 3 14.037 17.956 13.724 1.00 0.00 C ATOM 26 C SER A 3 15.147 17.648 14.669 1.00 0.00 C ATOM 27 O SER A 3 16.049 16.859 14.390 1.00 0.00 O ATOM 28 CB SER A 3 13.695 16.697 12.911 1.00 0.00 C ATOM 29 OG SER A 3 14.611 16.497 11.843 1.00 0.00 O ATOM 0 H SER A 3 14.478 18.775 11.895 1.00 0.00 H new ATOM 0 HA SER A 3 13.173 18.258 14.316 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.705 15.826 13.567 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.684 16.784 12.512 1.00 0.00 H new ATOM 0 HG SER A 3 15.528 16.525 12.189 1.00 0.00 H new ATOM 35 N CYS A 4 15.103 18.241 15.876 1.00 0.00 N ATOM 36 CA CYS A 4 16.163 18.190 16.835 1.00 0.00 C ATOM 37 C CYS A 4 16.121 16.926 17.622 1.00 0.00 C ATOM 38 O CYS A 4 17.120 16.455 18.163 1.00 0.00 O ATOM 39 CB CYS A 4 16.041 19.396 17.782 1.00 0.00 C ATOM 40 SG CYS A 4 17.454 19.655 18.894 1.00 0.00 S ATOM 0 H CYS A 4 14.297 18.777 16.196 1.00 0.00 H new ATOM 0 HA CYS A 4 17.114 18.222 16.304 1.00 0.00 H new ATOM 0 HB2 CYS A 4 15.902 20.295 17.182 1.00 0.00 H new ATOM 0 HB3 CYS A 4 15.142 19.273 18.386 1.00 0.00 H new ATOM 45 N LYS A 5 14.943 16.277 17.674 1.00 0.00 N ATOM 46 CA LYS A 5 14.801 14.927 18.122 1.00 0.00 C ATOM 47 C LYS A 5 15.624 13.994 17.302 1.00 0.00 C ATOM 48 O LYS A 5 16.400 13.199 17.831 1.00 0.00 O ATOM 49 CB LYS A 5 13.332 14.473 18.072 1.00 0.00 C ATOM 50 CG LYS A 5 12.516 14.686 19.348 1.00 0.00 C ATOM 51 CD LYS A 5 12.279 16.139 19.768 1.00 0.00 C ATOM 52 CE LYS A 5 11.632 16.213 21.152 1.00 0.00 C ATOM 53 NZ LYS A 5 11.385 17.618 21.548 1.00 0.00 N ATOM 0 H LYS A 5 14.061 16.707 17.395 1.00 0.00 H new ATOM 0 HA LYS A 5 15.150 14.900 19.154 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.838 15.001 17.257 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.310 13.412 17.824 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.546 14.205 19.218 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.020 14.171 20.166 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.227 16.678 19.777 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.639 16.632 19.037 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.692 15.662 21.148 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.279 15.733 21.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.946 17.641 22.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.287 18.135 21.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.749 18.066 20.858 1.00 0.00 H new ATOM 67 N ARG A 6 15.489 14.052 15.965 1.00 0.00 N ATOM 68 CA ARG A 6 16.164 13.188 15.048 1.00 0.00 C ATOM 69 C ARG A 6 17.564 13.608 14.753 1.00 0.00 C ATOM 70 O ARG A 6 18.520 12.982 15.205 1.00 0.00 O ATOM 71 CB ARG A 6 15.320 13.161 13.762 1.00 0.00 C ATOM 72 CG ARG A 6 14.044 12.326 13.878 1.00 0.00 C ATOM 73 CD ARG A 6 12.936 12.935 13.017 1.00 0.00 C ATOM 74 NE ARG A 6 11.810 11.965 13.130 1.00 0.00 N ATOM 75 CZ ARG A 6 10.498 12.271 13.348 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.026 13.547 13.460 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.636 11.226 13.517 1.00 0.00 N ATOM 0 H ARG A 6 14.883 14.731 15.504 1.00 0.00 H new ATOM 0 HA ARG A 6 16.257 12.198 15.495 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.051 14.183 13.494 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.928 12.767 12.948 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.240 11.302 13.560 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.723 12.281 14.919 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.649 13.923 13.378 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.256 13.055 11.982 1.00 0.00 H new ATOM 0 HE ARG A 6 12.043 10.976 13.035 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.667 14.337 13.381 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.033 13.711 13.623 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.983 10.267 13.478 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.645 11.404 13.683 1.00 0.00 H new ATOM 91 N ASN A 7 17.736 14.687 13.969 1.00 0.00 N ATOM 92 CA ASN A 7 19.016 15.204 13.596 1.00 0.00 C ATOM 93 C ASN A 7 19.534 16.145 14.630 1.00 0.00 C ATOM 94 O ASN A 7 19.274 17.347 14.653 1.00 0.00 O ATOM 95 CB ASN A 7 19.099 15.819 12.189 1.00 0.00 C ATOM 96 CG ASN A 7 18.469 14.847 11.202 1.00 0.00 C ATOM 97 OD1 ASN A 7 17.390 15.079 10.658 1.00 0.00 O ATOM 98 ND2 ASN A 7 19.146 13.690 10.973 1.00 0.00 N ATOM 0 H ASN A 7 16.956 15.218 13.581 1.00 0.00 H new ATOM 0 HA ASN A 7 19.662 14.328 13.544 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.579 16.777 12.162 1.00 0.00 H new ATOM 0 HB3 ASN A 7 20.137 16.012 11.920 1.00 0.00 H new ATOM 0 HD21 ASN A 7 18.761 12.991 10.338 1.00 0.00 H new ATOM 0 HD22 ASN A 7 20.039 13.521 11.436 1.00 0.00 H new ATOM 105 N PHE A 8 20.345 15.594 15.551 1.00 0.00 N ATOM 106 CA PHE A 8 20.778 16.216 16.763 1.00 0.00 C ATOM 107 C PHE A 8 21.774 17.310 16.587 1.00 0.00 C ATOM 108 O PHE A 8 21.877 18.194 17.436 1.00 0.00 O ATOM 109 CB PHE A 8 21.264 15.147 17.757 1.00 0.00 C ATOM 110 CG PHE A 8 22.253 14.181 17.202 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.592 14.493 17.145 1.00 0.00 C ATOM 112 CD2 PHE A 8 21.835 12.946 16.767 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.486 13.620 16.572 1.00 0.00 C ATOM 114 CE2 PHE A 8 22.728 12.067 16.201 1.00 0.00 C ATOM 115 CZ PHE A 8 24.057 12.403 16.096 1.00 0.00 C ATOM 0 H PHE A 8 20.722 14.653 15.441 1.00 0.00 H new ATOM 0 HA PHE A 8 19.905 16.723 17.173 1.00 0.00 H new ATOM 0 HB2 PHE A 8 21.709 15.647 18.617 1.00 0.00 H new ATOM 0 HB3 PHE A 8 20.400 14.591 18.122 1.00 0.00 H new ATOM 0 HD1 PHE A 8 23.943 15.429 17.553 1.00 0.00 H new ATOM 0 HD2 PHE A 8 20.798 12.664 16.871 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.529 13.891 16.495 1.00 0.00 H new ATOM 0 HE2 PHE A 8 22.384 11.110 15.838 1.00 0.00 H new ATOM 0 HZ PHE A 8 24.758 11.717 15.644 1.00 0.00 H new ATOM 125 N LEU A 9 22.531 17.355 15.476 1.00 0.00 N ATOM 126 CA LEU A 9 23.395 18.455 15.182 1.00 0.00 C ATOM 127 C LEU A 9 22.706 19.584 14.499 1.00 0.00 C ATOM 128 O LEU A 9 23.330 20.595 14.179 1.00 0.00 O ATOM 129 CB LEU A 9 24.669 18.138 14.380 1.00 0.00 C ATOM 130 CG LEU A 9 25.470 16.853 14.650 1.00 0.00 C ATOM 131 CD1 LEU A 9 26.523 16.641 13.549 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.235 16.786 15.984 1.00 0.00 C ATOM 0 H LEU A 9 22.543 16.617 14.772 1.00 0.00 H new ATOM 0 HA LEU A 9 23.706 18.737 16.188 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.390 18.126 13.327 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.352 18.976 14.519 1.00 0.00 H new ATOM 0 HG LEU A 9 24.696 16.086 14.679 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.083 15.728 13.752 1.00 0.00 H new ATOM 0 HD12 LEU A 9 26.027 16.555 12.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.207 17.490 13.531 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.759 15.833 16.056 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.957 17.601 16.031 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.532 16.877 16.812 1.00 0.00 H new ATOM 144 N CYS A 10 21.385 19.514 14.256 1.00 0.00 N ATOM 145 CA CYS A 10 20.677 20.474 13.466 1.00 0.00 C ATOM 146 C CYS A 10 20.241 21.672 14.237 1.00 0.00 C ATOM 147 O CYS A 10 19.812 22.686 13.690 1.00 0.00 O ATOM 148 CB CYS A 10 19.451 19.849 12.780 1.00 0.00 C ATOM 149 SG CYS A 10 18.887 20.721 11.291 1.00 0.00 S ATOM 0 H CYS A 10 20.792 18.768 14.619 1.00 0.00 H new ATOM 0 HA CYS A 10 21.394 20.804 12.714 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.687 18.819 12.514 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.630 19.813 13.496 1.00 0.00 H new ATOM 154 N CYS A 11 20.325 21.581 15.576 1.00 0.00 N ATOM 155 CA CYS A 11 19.636 22.406 16.518 1.00 0.00 C ATOM 156 C CYS A 11 20.383 23.705 16.789 1.00 0.00 C ATOM 157 O CYS A 11 19.782 24.799 16.622 1.00 0.00 O ATOM 158 CB CYS A 11 19.518 21.650 17.852 1.00 0.00 C ATOM 159 SG CYS A 11 19.030 19.914 17.643 1.00 0.00 S ATOM 160 OXT CYS A 11 21.582 23.661 17.176 1.00 0.00 O ATOM 0 H CYS A 11 20.915 20.883 16.030 1.00 0.00 H new ATOM 0 HA CYS A 11 18.659 22.641 16.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.474 21.693 18.373 1.00 0.00 H new ATOM 0 HB3 CYS A 11 18.787 22.153 18.485 1.00 0.00 H new TER 165 CYS A 11