USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 175:sc= 0.0134! (180deg=-0.0801!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -121:sc= -0.26 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.899 1.792 -0.526 1.00 0.00 N ATOM 11 CA LEU A 2 -11.350 0.443 -0.612 1.00 0.00 C ATOM 12 C LEU A 2 -9.929 0.484 -1.163 1.00 0.00 C ATOM 13 O LEU A 2 -8.975 0.704 -0.418 1.00 0.00 O ATOM 14 CB LEU A 2 -12.247 -0.427 -1.509 1.00 0.00 C ATOM 15 CG LEU A 2 -12.044 -1.922 -1.207 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.729 -2.747 -2.298 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.553 -2.277 -1.186 1.00 0.00 C ATOM 0 HA LEU A 2 -11.319 0.008 0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.292 -0.159 -1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.020 -0.230 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.473 -2.141 -0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.590 -3.808 -2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.794 -2.516 -2.314 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.291 -2.505 -3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.435 -3.339 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.112 -2.052 -2.157 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.051 -1.692 -0.415 1.00 0.00 H new ATOM 29 N PHE A 3 -9.789 0.257 -2.462 1.00 0.00 N ATOM 30 CA PHE A 3 -8.477 0.257 -3.079 1.00 0.00 C ATOM 31 C PHE A 3 -7.695 1.494 -2.665 1.00 0.00 C ATOM 32 O PHE A 3 -6.478 1.439 -2.497 1.00 0.00 O ATOM 33 CB PHE A 3 -8.617 0.189 -4.602 1.00 0.00 C ATOM 34 CG PHE A 3 -8.499 -1.251 -5.042 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.286 -1.931 -4.881 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.598 -1.906 -5.609 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.171 -3.265 -5.287 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.484 -3.241 -6.016 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.270 -3.920 -5.856 1.00 0.00 C ATOM 0 H PHE A 3 -10.562 0.072 -3.101 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.927 -0.621 -2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.578 0.600 -4.911 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.845 0.793 -5.079 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.438 -1.425 -4.443 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.534 -1.382 -5.733 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.235 -3.789 -5.162 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.332 -3.747 -6.453 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.181 -4.949 -6.171 1.00 0.00 H new ATOM 49 N ASP A 4 -8.399 2.603 -2.484 1.00 0.00 N ATOM 50 CA ASP A 4 -7.745 3.833 -2.071 1.00 0.00 C ATOM 51 C ASP A 4 -6.902 3.570 -0.831 1.00 0.00 C ATOM 52 O ASP A 4 -5.894 4.239 -0.599 1.00 0.00 O ATOM 53 CB ASP A 4 -8.787 4.913 -1.772 1.00 0.00 C ATOM 54 CG ASP A 4 -9.844 4.935 -2.870 1.00 0.00 C ATOM 55 OD1 ASP A 4 -10.818 4.209 -2.742 1.00 0.00 O ATOM 56 OD2 ASP A 4 -9.666 5.676 -3.822 1.00 0.00 O ATOM 0 H ASP A 4 -9.408 2.675 -2.615 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.102 4.182 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.257 4.720 -0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.303 5.887 -1.702 1.00 0.00 H new ATOM 61 N LYS A 5 -7.316 2.582 -0.042 1.00 0.00 N ATOM 62 CA LYS A 5 -6.583 2.227 1.166 1.00 0.00 C ATOM 63 C LYS A 5 -5.436 1.283 0.818 1.00 0.00 C ATOM 64 O LYS A 5 -4.341 1.392 1.369 1.00 0.00 O ATOM 65 CB LYS A 5 -7.530 1.562 2.178 1.00 0.00 C ATOM 66 CG LYS A 5 -7.643 2.429 3.436 1.00 0.00 C ATOM 67 CD LYS A 5 -8.603 1.768 4.428 1.00 0.00 C ATOM 68 CE LYS A 5 -8.895 2.733 5.578 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.578 1.998 6.681 1.00 0.00 N ATOM 0 H LYS A 5 -8.148 2.018 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.171 3.132 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.515 1.424 1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.158 0.572 2.441 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.661 2.555 3.893 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.003 3.424 3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.530 1.494 3.925 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.166 0.847 4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.967 3.175 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.523 3.553 5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.777 2.653 7.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.471 1.597 6.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.963 1.231 7.020 1.00 0.00 H new ATOM 83 N LEU A 6 -5.692 0.366 -0.109 1.00 0.00 N ATOM 84 CA LEU A 6 -4.667 -0.581 -0.531 1.00 0.00 C ATOM 85 C LEU A 6 -3.642 0.119 -1.412 1.00 0.00 C ATOM 86 O LEU A 6 -2.466 -0.243 -1.421 1.00 0.00 O ATOM 87 CB LEU A 6 -5.294 -1.739 -1.311 1.00 0.00 C ATOM 88 CG LEU A 6 -6.083 -2.646 -0.364 1.00 0.00 C ATOM 89 CD1 LEU A 6 -7.261 -1.873 0.237 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.610 -3.853 -1.145 1.00 0.00 C ATOM 0 H LEU A 6 -6.591 0.259 -0.578 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.177 -0.974 0.360 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.953 -1.350 -2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.515 -2.314 -1.812 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.430 -2.984 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.818 -2.525 0.910 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.887 -1.013 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.918 -1.531 -0.563 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.173 -4.503 -0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.261 -3.510 -1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.772 -4.407 -1.568 1.00 0.00 H new ATOM 102 N LYS A 7 -4.096 1.128 -2.152 1.00 0.00 N ATOM 103 CA LYS A 7 -3.207 1.872 -3.031 1.00 0.00 C ATOM 104 C LYS A 7 -2.235 2.711 -2.205 1.00 0.00 C ATOM 105 O LYS A 7 -1.186 3.126 -2.696 1.00 0.00 O ATOM 106 CB LYS A 7 -4.025 2.780 -3.962 1.00 0.00 C ATOM 107 CG LYS A 7 -4.090 2.171 -5.369 1.00 0.00 C ATOM 108 CD LYS A 7 -4.793 0.808 -5.314 1.00 0.00 C ATOM 109 CE LYS A 7 -5.370 0.472 -6.693 1.00 0.00 C ATOM 110 NZ LYS A 7 -5.645 -0.991 -6.773 1.00 0.00 N ATOM 0 H LYS A 7 -5.066 1.445 -2.159 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.638 1.166 -3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.032 2.907 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.572 3.771 -4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.627 2.841 -6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.084 2.055 -5.772 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.088 0.036 -5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.590 0.828 -4.570 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.288 1.035 -6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.668 0.764 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.114 -1.207 -7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.749 -1.516 -6.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.263 -1.272 -5.985 1.00 0.00 H new ATOM 124 N SER A 8 -2.595 2.957 -0.948 1.00 0.00 N ATOM 125 CA SER A 8 -1.747 3.748 -0.064 1.00 0.00 C ATOM 126 C SER A 8 -0.575 2.919 0.448 1.00 0.00 C ATOM 127 O SER A 8 0.577 3.349 0.383 1.00 0.00 O ATOM 128 CB SER A 8 -2.565 4.262 1.121 1.00 0.00 C ATOM 129 OG SER A 8 -1.689 4.825 2.088 1.00 0.00 O ATOM 0 H SER A 8 -3.460 2.623 -0.523 1.00 0.00 H new ATOM 0 HA SER A 8 -1.356 4.592 -0.632 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.283 5.010 0.785 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.138 3.447 1.563 1.00 0.00 H new ATOM 0 HG SER A 8 -2.211 5.157 2.848 1.00 0.00 H new ATOM 135 N LEU A 9 -0.877 1.731 0.955 1.00 0.00 N ATOM 136 CA LEU A 9 0.161 0.849 1.478 1.00 0.00 C ATOM 137 C LEU A 9 1.191 0.539 0.398 1.00 0.00 C ATOM 138 O LEU A 9 2.390 0.737 0.594 1.00 0.00 O ATOM 139 CB LEU A 9 -0.462 -0.460 1.985 1.00 0.00 C ATOM 140 CG LEU A 9 -1.059 -0.255 3.383 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.408 0.460 3.268 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.265 -1.616 4.052 1.00 0.00 C ATOM 0 H LEU A 9 -1.824 1.357 1.016 1.00 0.00 H new ATOM 0 HA LEU A 9 0.657 1.356 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.238 -0.793 1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.295 -1.244 2.016 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.377 0.350 3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.829 0.604 4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.266 1.429 2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.090 -0.144 2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.689 -1.472 5.046 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.946 -2.218 3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.307 -2.128 4.137 1.00 0.00 H new ATOM 154 N VAL A 10 0.714 0.051 -0.739 1.00 0.00 N ATOM 155 CA VAL A 10 1.603 -0.287 -1.844 1.00 0.00 C ATOM 156 C VAL A 10 2.388 0.938 -2.295 1.00 0.00 C ATOM 157 O VAL A 10 3.501 0.823 -2.808 1.00 0.00 O ATOM 158 CB VAL A 10 0.792 -0.839 -3.019 1.00 0.00 C ATOM 159 CG1 VAL A 10 -0.035 0.286 -3.644 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.746 -1.416 -4.068 1.00 0.00 C ATOM 0 H VAL A 10 -0.275 -0.119 -0.921 1.00 0.00 H new ATOM 0 HA VAL A 10 2.305 -1.047 -1.500 1.00 0.00 H new ATOM 0 HB VAL A 10 0.124 -1.623 -2.663 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.612 -0.108 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.714 0.697 -2.897 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.631 1.072 -4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.170 -1.810 -4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.414 -0.631 -4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.334 -2.219 -3.623 1.00 0.00 H new ATOM 170 N SER A 11 1.800 2.112 -2.096 1.00 0.00 N ATOM 171 CA SER A 11 2.451 3.361 -2.482 1.00 0.00 C ATOM 172 C SER A 11 3.203 3.960 -1.299 1.00 0.00 C ATOM 173 O SER A 11 3.735 5.067 -1.384 1.00 0.00 O ATOM 174 CB SER A 11 1.408 4.359 -2.984 1.00 0.00 C ATOM 175 OG SER A 11 0.589 4.768 -1.897 1.00 0.00 O ATOM 0 H SER A 11 0.879 2.227 -1.672 1.00 0.00 H new ATOM 0 HA SER A 11 3.162 3.147 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.900 5.224 -3.429 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.797 3.903 -3.763 1.00 0.00 H new ATOM 0 HG SER A 11 -0.346 4.549 -2.091 1.00 0.00 H new